Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113981/Gau-9539.inp" -scrdir="/scratch/webmo-13362/113981/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C4H10 n-butane -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53195 B2 1.534 B3 1.53195 B4 1.09607 B5 1.0971 B6 1.0971 B7 1.0995 B8 1.0995 B9 1.0995 B10 1.0995 B11 1.09607 B12 1.0971 B13 1.0971 A1 113.28176 A2 113.28176 A3 111.51606 A4 111.1514 A5 111.1514 A6 109.15576 A7 109.15576 A8 109.4956 A9 109.4956 A10 111.51606 A11 111.1514 A12 111.1514 D1 0. D2 180. D3 -59.83116 D4 59.83116 D5 -57.7181 D6 57.7181 D7 122.09255 D8 -122.09255 D9 180. D10 -59.83116 D11 59.83116 The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 estimate D2E/DX2 ! ! R2 R(1,12) 1.0961 estimate D2E/DX2 ! ! R3 R(1,13) 1.0971 estimate D2E/DX2 ! ! R4 R(1,14) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.534 estimate D2E/DX2 ! ! R6 R(2,10) 1.0995 estimate D2E/DX2 ! ! R7 R(2,11) 1.0995 estimate D2E/DX2 ! ! R8 R(3,4) 1.5319 estimate D2E/DX2 ! ! R9 R(3,8) 1.0995 estimate D2E/DX2 ! ! R10 R(3,9) 1.0995 estimate D2E/DX2 ! ! R11 R(4,5) 1.0961 estimate D2E/DX2 ! ! R12 R(4,6) 1.0971 estimate D2E/DX2 ! ! R13 R(4,7) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.5161 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.1514 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.1514 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.6795 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.6795 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.4727 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2818 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4956 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4956 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.1558 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.1558 estimate D2E/DX2 ! ! A12 A(10,2,11) 105.9969 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.2818 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.1558 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.1558 estimate D2E/DX2 ! ! A16 A(4,3,8) 53.6206 estimate D2E/DX2 ! ! A17 A(4,3,9) 53.6206 estimate D2E/DX2 ! ! A18 A(8,3,9) 105.9969 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.5161 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1514 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.1514 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.6795 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.6795 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.4727 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -57.9074 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 57.9074 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -59.8312 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 62.2614 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 178.0763 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8312 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -178.0763 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -62.2614 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 Scan ! ! D11 D(1,2,3,8) -57.7181 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 57.7181 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -122.2819 estimate D2E/DX2 ! ! D14 D(10,2,3,8) -180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -64.5638 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 122.2819 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 64.5638 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -59.8312 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 59.8312 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -82.721 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 37.4478 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 157.1101 estimate D2E/DX2 ! ! D25 D(9,3,4,5) 82.721 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -157.1101 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -37.4478 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 101 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531945 3 6 0 1.409094 0.000000 2.138265 4 6 0 2.521496 0.000000 1.084976 5 1 0 3.514487 0.000000 1.549017 6 1 0 2.455412 -0.884599 0.439411 7 1 0 2.455412 0.884599 0.439411 8 1 0 1.959756 -0.878084 1.771323 9 1 0 1.959756 0.878084 1.771323 10 1 0 -0.550662 0.878084 1.898887 11 1 0 -0.550662 -0.878084 1.898887 12 1 0 -1.019688 0.000000 -0.401996 13 1 0 0.514205 0.884599 -0.395872 14 1 0 0.514205 -0.884599 -0.395872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531945 0.000000 3 C 2.560805 1.534005 0.000000 4 C 2.745016 2.560805 1.531945 0.000000 5 H 3.840712 3.514528 2.186296 1.096068 0.000000 6 H 2.646629 2.829345 2.182522 1.097104 1.770701 7 H 2.646629 2.829345 2.182522 1.097104 1.770701 8 H 2.783749 2.160782 1.099503 1.248061 1.799344 9 H 2.783749 2.160782 1.099503 1.248061 1.799344 10 H 2.163338 1.099503 2.160782 3.297217 4.173592 11 H 2.163338 1.099503 2.160782 3.297217 4.173592 12 H 1.096068 2.186296 3.514528 3.840712 4.936111 13 H 1.097104 2.182522 2.829345 2.646629 3.683314 14 H 1.097104 2.182522 2.829345 2.646629 3.683314 6 7 8 9 10 6 H 0.000000 7 H 1.769198 0.000000 8 H 1.421164 2.264225 0.000000 9 H 2.264225 1.421164 1.756168 0.000000 10 H 3.778042 3.341645 3.066365 2.513657 0.000000 11 H 3.341645 3.778042 2.513657 3.066365 1.756168 12 H 3.683314 3.683314 3.790967 3.790967 2.507006 13 H 2.756092 2.113287 3.145378 2.605071 2.529803 14 H 2.113287 2.756092 2.605071 3.145378 3.083328 11 12 13 14 11 H 0.000000 12 H 2.507006 0.000000 13 H 3.083328 1.770701 0.000000 14 H 2.529803 1.770701 1.769198 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.5371203 5.7669535 4.3786616 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1933965181 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.186052526 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.23444 -10.17514 -10.17283 -10.14863 -0.89622 Alpha occ. eigenvalues -- -0.74713 -0.63894 -0.58042 -0.56796 -0.47489 Alpha occ. eigenvalues -- -0.43167 -0.40049 -0.37861 -0.35678 -0.34253 Alpha occ. eigenvalues -- -0.27459 -0.19142 Alpha virt. eigenvalues -- 0.04637 0.09782 0.11675 0.13953 0.14329 Alpha virt. eigenvalues -- 0.16266 0.16559 0.18262 0.21699 0.23765 Alpha virt. eigenvalues -- 0.24588 0.25424 0.31380 0.50826 0.52169 Alpha virt. eigenvalues -- 0.54040 0.57148 0.57930 0.60911 0.63603 Alpha virt. eigenvalues -- 0.67682 0.68718 0.74494 0.75257 0.81472 Alpha virt. eigenvalues -- 0.83920 0.89126 0.89141 0.89373 0.90484 Alpha virt. eigenvalues -- 0.93153 0.94160 0.96391 0.98165 1.03995 Alpha virt. eigenvalues -- 1.05908 1.24384 1.39918 1.45905 1.59311 Alpha virt. eigenvalues -- 1.63429 1.71295 1.82873 1.88670 1.91275 Alpha virt. eigenvalues -- 1.95123 2.01180 2.04733 2.05824 2.22637 Alpha virt. eigenvalues -- 2.23861 2.28501 2.33695 2.35992 2.37364 Alpha virt. eigenvalues -- 2.45714 2.51911 2.63042 2.74995 4.13559 Alpha virt. eigenvalues -- 4.26001 4.30278 4.55625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136556 0.355543 -0.071381 -0.038550 0.000655 0.001883 2 C 0.355543 4.947643 0.451750 -0.047598 0.005794 -0.004984 3 C -0.071381 0.451750 5.406608 -0.033634 -0.028200 -0.058223 4 C -0.038550 -0.047598 -0.033634 5.851516 0.410256 0.339423 5 H 0.000655 0.005794 -0.028200 0.410256 0.515225 -0.032063 6 H 0.001883 -0.004984 -0.058223 0.339423 -0.032063 0.665487 7 H 0.001883 -0.004984 -0.058223 0.339423 -0.032063 -0.050283 8 H 0.010175 -0.033572 0.372546 -0.128963 -0.027756 -0.062378 9 H 0.010175 -0.033572 0.372546 -0.128963 -0.027756 0.046760 10 H -0.042314 0.382481 -0.035629 0.003956 -0.000139 -0.000663 11 H -0.042314 0.382481 -0.035629 0.003956 -0.000139 0.001945 12 H 0.364176 -0.023296 0.006584 0.001470 -0.000002 -0.000340 13 H 0.379733 -0.035809 -0.008627 -0.004272 -0.000053 0.000923 14 H 0.379733 -0.035809 -0.008627 -0.004272 -0.000053 0.002826 7 8 9 10 11 12 1 C 0.001883 0.010175 0.010175 -0.042314 -0.042314 0.364176 2 C -0.004984 -0.033572 -0.033572 0.382481 0.382481 -0.023296 3 C -0.058223 0.372546 0.372546 -0.035629 -0.035629 0.006584 4 C 0.339423 -0.128963 -0.128963 0.003956 0.003956 0.001470 5 H -0.032063 -0.027756 -0.027756 -0.000139 -0.000139 -0.000002 6 H -0.050283 -0.062378 0.046760 -0.000663 0.001945 -0.000340 7 H 0.665487 0.046760 -0.062378 0.001945 -0.000663 -0.000340 8 H 0.046760 0.696893 -0.057236 0.004322 -0.010574 -0.000581 9 H -0.062378 -0.057236 0.696893 -0.010574 0.004322 -0.000581 10 H 0.001945 0.004322 -0.010574 0.593613 -0.038612 -0.002565 11 H -0.000663 -0.010574 0.004322 -0.038612 0.593613 -0.002565 12 H -0.000340 -0.000581 -0.000581 -0.002565 -0.002565 0.579262 13 H 0.002826 -0.000406 0.004783 -0.005127 0.005326 -0.031638 14 H 0.000923 0.004783 -0.000406 0.005326 -0.005127 -0.031638 13 14 1 C 0.379733 0.379733 2 C -0.035809 -0.035809 3 C -0.008627 -0.008627 4 C -0.004272 -0.004272 5 H -0.000053 -0.000053 6 H 0.000923 0.002826 7 H 0.002826 0.000923 8 H -0.000406 0.004783 9 H 0.004783 -0.000406 10 H -0.005127 0.005326 11 H 0.005326 -0.005127 12 H -0.031638 -0.031638 13 H 0.594512 -0.037153 14 H -0.037153 0.594512 Mulliken charges: 1 1 C -0.445954 2 C -0.306068 3 C -0.271861 4 C -0.563747 5 H 0.216297 6 H 0.149688 7 H 0.149688 8 H 0.185989 9 H 0.185989 10 H 0.143981 11 H 0.143981 12 H 0.142054 13 H 0.134982 14 H 0.134982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033936 2 C -0.018106 3 C 0.100116 4 C -0.048074 Electronic spatial extent (au): = 623.5431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9643 Y= 0.0000 Z= -1.9422 Tot= 2.1685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9442 YY= -27.1148 ZZ= -38.9727 XY= 0.0000 XZ= -1.5492 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0663 YY= 2.8958 ZZ= -8.9621 XY= 0.0000 XZ= -1.5492 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.2822 YYY= 0.0000 ZZZ= -131.9295 XYY= -26.7825 XXY= 0.0000 XXZ= -27.8278 XZZ= -43.1690 YZZ= 0.0000 YYZ= -30.6227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.3278 YYYY= -54.9607 ZZZZ= -491.4751 XXXY= 0.0000 XXXZ= -93.6342 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -176.2106 ZZZY= 0.0000 XXYY= -79.2192 XXZZ= -147.3431 YYZZ= -71.8407 XXYZ= 0.0000 YYXZ= -39.0040 ZZXY= 0.0000 N-N= 1.371933965181D+02 E-N=-6.392059476547D+02 KE= 1.573184236612D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012243949 0.000000000 -0.005064476 2 6 0.003547863 0.000000000 -0.008328458 3 6 -0.030569382 0.000000000 0.028918166 4 6 0.080562631 0.000000000 -0.136228277 5 1 -0.002914366 0.000000000 0.000991089 6 1 0.019675098 -0.000729407 -0.027994996 7 1 0.019675098 0.000729407 -0.027994996 8 1 -0.037694885 -0.046152462 0.089844797 9 1 -0.037694885 0.046152462 0.089844797 10 1 0.001421762 -0.001658274 0.000713620 11 1 0.001421762 0.001658274 0.000713620 12 1 0.000036738 0.000000000 -0.001699359 13 1 -0.002611742 -0.000629033 -0.001857763 14 1 -0.002611742 0.000629033 -0.001857763 ------------------------------------------------------------------- Cartesian Forces: Max 0.136228277 RMS 0.035425916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.216465738 RMS 0.033529582 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00343 0.00343 0.01722 0.02132 0.04488 Eigenvalues --- 0.04781 0.05432 0.05432 0.05484 0.05484 Eigenvalues --- 0.07505 0.07966 0.08444 0.11793 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20414 0.21899 0.29057 0.29245 0.29245 Eigenvalues --- 0.33737 0.33737 0.33737 0.33737 0.34004 Eigenvalues --- 0.34004 0.34004 0.34004 0.34121 0.34121 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85958698D-01 EMin= 3.43376329D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.06837328 RMS(Int)= 0.00360121 Iteration 2 RMS(Cart)= 0.00510691 RMS(Int)= 0.00062609 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00062608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062608 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 0.01045 0.00000 0.01092 0.01092 2.90587 R2 2.07127 0.00059 0.00000 0.00056 0.00056 2.07183 R3 2.07323 -0.00107 0.00000 -0.00101 -0.00101 2.07221 R4 2.07323 -0.00107 0.00000 -0.00101 -0.00101 2.07221 R5 2.89885 0.01700 0.00000 0.01783 0.01783 2.91668 R6 2.07776 -0.00180 0.00000 -0.00172 -0.00172 2.07604 R7 2.07776 -0.00180 0.00000 -0.00172 -0.00172 2.07604 R8 2.89496 0.21647 0.00000 0.22615 0.22615 3.12111 R9 2.07776 -0.01200 0.00000 -0.01146 -0.01146 2.06630 R10 2.07776 -0.01200 0.00000 -0.01146 -0.01146 2.06630 R11 2.07127 -0.00222 0.00000 -0.00211 -0.00211 2.06916 R12 2.07323 0.01588 0.00000 0.01509 0.01509 2.08832 R13 2.07323 0.01588 0.00000 0.01509 0.01509 2.08832 A1 1.94632 0.00053 0.00000 0.00037 0.00037 1.94669 A2 1.93996 0.00283 0.00000 0.00429 0.00428 1.94424 A3 1.93996 0.00283 0.00000 0.00429 0.00428 1.94424 A4 1.87936 -0.00257 0.00000 -0.00408 -0.00408 1.87528 A5 1.87936 -0.00257 0.00000 -0.00408 -0.00408 1.87528 A6 1.87575 -0.00146 0.00000 -0.00134 -0.00136 1.87439 A7 1.97714 0.03871 0.00000 0.04883 0.04890 2.02604 A8 1.91106 -0.01071 0.00000 -0.01216 -0.01213 1.89893 A9 1.91106 -0.01071 0.00000 -0.01216 -0.01213 1.89893 A10 1.90513 -0.01256 0.00000 -0.01544 -0.01549 1.88964 A11 1.90513 -0.01256 0.00000 -0.01544 -0.01549 1.88964 A12 1.84999 0.00569 0.00000 0.00341 0.00315 1.85314 A13 1.97714 -0.02530 0.00000 -0.02776 -0.02956 1.94758 A14 1.90513 -0.01007 0.00000 0.00142 0.00239 1.90751 A15 1.90513 -0.01007 0.00000 0.00142 0.00239 1.90751 A16 0.93586 0.03736 0.00000 0.06877 0.07007 1.00593 A17 0.93586 0.03736 0.00000 0.06877 0.07007 1.00593 A18 1.84999 0.06725 0.00000 0.11946 0.11678 1.96677 A19 1.94632 -0.01750 0.00000 -0.02629 -0.02581 1.92051 A20 1.93996 0.03679 0.00000 0.05365 0.05293 1.99289 A21 1.93996 0.03679 0.00000 0.05365 0.05293 1.99289 A22 1.87936 -0.01232 0.00000 -0.01874 -0.01831 1.86105 A23 1.87936 -0.01232 0.00000 -0.01874 -0.01831 1.86105 A24 1.87575 -0.03494 0.00000 -0.04857 -0.05018 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01068 0.00263 0.00000 0.00482 0.00480 -1.00588 D3 1.01068 -0.00263 0.00000 -0.00482 -0.00480 1.00588 D4 -1.04425 -0.00097 0.00000 -0.00201 -0.00201 -1.04626 D5 1.08667 0.00166 0.00000 0.00281 0.00278 1.08945 D6 3.10802 -0.00360 0.00000 -0.00683 -0.00681 3.10120 D7 1.04425 0.00097 0.00000 0.00201 0.00201 1.04626 D8 -3.10802 0.00360 0.00000 0.00683 0.00681 -3.10120 D9 -1.08667 -0.00166 0.00000 -0.00281 -0.00278 -1.08945 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.00737 -0.03457 0.00000 -0.07203 -0.07251 -1.07988 D12 1.00737 0.03457 0.00000 0.07203 0.07251 1.07988 D13 -2.13422 -0.00351 0.00000 -0.00646 -0.00638 -2.14060 D14 -3.14159 -0.03808 0.00000 -0.07849 -0.07889 3.06270 D15 -1.12685 0.03106 0.00000 0.06557 0.06613 -1.06072 D16 2.13422 0.00351 0.00000 0.00646 0.00638 2.14060 D17 1.12685 -0.03106 0.00000 -0.06557 -0.06613 1.06072 D18 3.14159 0.03808 0.00000 0.07849 0.07889 -3.06270 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04425 -0.00244 0.00000 -0.00506 -0.00557 -1.04982 D21 1.04425 0.00244 0.00000 0.00506 0.00557 1.04982 D22 -1.44375 0.01712 0.00000 0.04428 0.04368 -1.40008 D23 0.65359 0.01468 0.00000 0.03922 0.03811 0.69170 D24 2.74209 0.01956 0.00000 0.04934 0.04925 2.79134 D25 1.44375 -0.01712 0.00000 -0.04428 -0.04368 1.40008 D26 -2.74209 -0.01956 0.00000 -0.04934 -0.04925 -2.79134 D27 -0.65359 -0.01468 0.00000 -0.03922 -0.03811 -0.69170 Item Value Threshold Converged? Maximum Force 0.216466 0.000450 NO RMS Force 0.033795 0.000300 NO Maximum Displacement 0.226956 0.001800 NO RMS Displacement 0.071964 0.001200 NO Predicted change in Energy=-8.207020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040830 0.000000 -0.013105 2 6 0 -0.014159 0.000000 1.524385 3 6 0 1.383651 0.000000 2.178862 4 6 0 2.585214 0.000000 1.045684 5 1 0 3.563922 0.000000 1.536653 6 1 0 2.570318 -0.874358 0.370037 7 1 0 2.570318 0.874358 0.370037 8 1 0 1.917135 -0.910154 1.891423 9 1 0 1.917135 0.910154 1.891423 10 1 0 -0.564684 0.878399 1.888043 11 1 0 -0.564684 -0.878399 1.888043 12 1 0 -1.067472 0.000000 -0.397841 13 1 0 0.463472 0.883724 -0.421970 14 1 0 0.463472 -0.883724 -0.421970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537722 0.000000 3 C 2.614166 1.543441 0.000000 4 C 2.831456 2.643084 1.651619 0.000000 5 H 3.923772 3.578102 2.272887 1.094952 0.000000 6 H 2.780179 2.962523 2.333351 1.105090 1.764297 7 H 2.780179 2.962523 2.333351 1.105090 1.764297 8 H 2.879103 2.166331 1.093438 1.410668 1.914720 9 H 2.879103 2.166331 1.093438 1.410668 1.914720 10 H 2.158790 1.098594 2.156888 3.376834 4.235616 11 H 2.158790 1.098594 2.156888 3.376834 4.235616 12 H 1.096365 2.191899 3.556319 3.927580 5.019171 13 H 1.096567 2.190296 2.896899 2.727043 3.772262 14 H 1.096567 2.190296 2.896899 2.727043 3.772262 6 7 8 9 10 6 H 0.000000 7 H 1.748716 0.000000 8 H 1.656063 2.434286 0.000000 9 H 2.434286 1.656063 1.820309 0.000000 10 H 3.899325 3.483187 3.059143 2.482024 0.000000 11 H 3.483187 3.899325 2.482024 3.059143 1.756797 12 H 3.819379 3.819379 3.870011 3.870011 2.499929 13 H 2.856033 2.250813 3.268474 2.732328 2.528496 14 H 2.250813 2.856033 2.732328 3.268474 3.081938 11 12 13 14 11 H 0.000000 12 H 2.499929 0.000000 13 H 3.081938 1.767864 0.000000 14 H 2.528496 1.767864 1.767449 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.8181455 5.4937585 4.1399310 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9165621995 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.03D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.009193 0.000000 -0.001101 Rot= 0.999999 0.000000 -0.001104 0.000000 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.256972852 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005704297 0.000000000 -0.001469635 2 6 0.001832839 0.000000000 -0.005631026 3 6 -0.006025863 0.000000000 -0.029198169 4 6 0.041542247 0.000000000 -0.096075589 5 1 -0.005195468 0.000000000 0.005864415 6 1 0.005930003 0.001891600 -0.005699588 7 1 0.005930003 -0.001891600 -0.005699588 8 1 -0.017793106 -0.027326399 0.068756680 9 1 -0.017793106 0.027326399 0.068756680 10 1 0.000301928 -0.001404564 0.001076250 11 1 0.000301928 0.001404564 0.001076250 12 1 -0.000340605 0.000000000 -0.000211867 13 1 -0.001493251 -0.000210285 -0.000772408 14 1 -0.001493251 0.000210285 -0.000772408 ------------------------------------------------------------------- Cartesian Forces: Max 0.096075589 RMS 0.023761058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104794347 RMS 0.018304171 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.09D-02 DEPred=-8.21D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0939D+00 Trust test= 8.64D-01 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10764847 RMS(Int)= 0.03240084 Iteration 2 RMS(Cart)= 0.03855014 RMS(Int)= 0.00794460 Iteration 3 RMS(Cart)= 0.01010298 RMS(Int)= 0.00453835 Iteration 4 RMS(Cart)= 0.00002375 RMS(Int)= 0.00453833 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00453833 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90587 0.00337 0.02183 0.00000 0.02183 2.92771 R2 2.07183 0.00039 0.00112 0.00000 0.00112 2.07295 R3 2.07221 -0.00057 -0.00203 0.00000 -0.00203 2.07018 R4 2.07221 -0.00057 -0.00203 0.00000 -0.00203 2.07018 R5 2.91668 0.00881 0.03567 0.00000 0.03567 2.95235 R6 2.07604 -0.00092 -0.00343 0.00000 -0.00343 2.07261 R7 2.07604 -0.00092 -0.00343 0.00000 -0.00343 2.07261 R8 3.12111 0.10479 0.45230 0.00000 0.45230 3.57341 R9 2.06630 -0.00401 -0.02292 0.00000 -0.02292 2.04338 R10 2.06630 -0.00401 -0.02292 0.00000 -0.02292 2.04338 R11 2.06916 -0.00202 -0.00422 0.00000 -0.00422 2.06494 R12 2.08832 0.00191 0.03018 0.00000 0.03018 2.11850 R13 2.08832 0.00191 0.03018 0.00000 0.03018 2.11850 A1 1.94669 -0.00080 0.00074 0.00000 0.00075 1.94744 A2 1.94424 0.00148 0.00857 0.00000 0.00851 1.95276 A3 1.94424 0.00148 0.00857 0.00000 0.00851 1.95276 A4 1.87528 -0.00089 -0.00816 0.00000 -0.00815 1.86713 A5 1.87528 -0.00089 -0.00816 0.00000 -0.00815 1.86713 A6 1.87439 -0.00053 -0.00272 0.00000 -0.00283 1.87156 A7 2.02604 0.02124 0.09780 0.00000 0.09818 2.12422 A8 1.89893 -0.00552 -0.02425 0.00000 -0.02404 1.87489 A9 1.89893 -0.00552 -0.02425 0.00000 -0.02404 1.87489 A10 1.88964 -0.00700 -0.03097 0.00000 -0.03124 1.85840 A11 1.88964 -0.00700 -0.03097 0.00000 -0.03124 1.85840 A12 1.85314 0.00247 0.00630 0.00000 0.00474 1.85788 A13 1.94758 -0.02097 -0.05912 0.00000 -0.06971 1.87786 A14 1.90751 -0.00169 0.00477 0.00000 0.00975 1.91727 A15 1.90751 -0.00169 0.00477 0.00000 0.00975 1.91727 A16 1.00593 0.02646 0.14014 0.00000 0.14940 1.15533 A17 1.00593 0.02646 0.14014 0.00000 0.14940 1.15533 A18 1.96677 0.04119 0.23355 0.00000 0.21051 2.17728 A19 1.92051 -0.01484 -0.05163 0.00000 -0.04841 1.87210 A20 1.99289 0.01147 0.10587 0.00000 0.10165 2.09454 A21 1.99289 0.01147 0.10587 0.00000 0.10165 2.09454 A22 1.86105 0.00072 -0.03663 0.00000 -0.03404 1.82700 A23 1.86105 0.00072 -0.03663 0.00000 -0.03404 1.82700 A24 1.82557 -0.01024 -0.10037 0.00000 -0.10863 1.71694 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00588 0.00150 0.00960 0.00000 0.00951 -0.99637 D3 1.00588 -0.00150 -0.00960 0.00000 -0.00951 0.99637 D4 -1.04626 -0.00066 -0.00403 0.00000 -0.00406 -1.05032 D5 1.08945 0.00084 0.00557 0.00000 0.00545 1.09490 D6 3.10120 -0.00216 -0.01363 0.00000 -0.01356 3.08764 D7 1.04626 0.00066 0.00403 0.00000 0.00406 1.05032 D8 -3.10120 0.00216 0.01363 0.00000 0.01356 -3.08764 D9 -1.08945 -0.00084 -0.00557 0.00000 -0.00545 -1.09490 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.07988 -0.02455 -0.14502 0.00000 -0.14857 -1.22846 D12 1.07988 0.02455 0.14502 0.00000 0.14857 1.22846 D13 -2.14060 -0.00216 -0.01277 0.00000 -0.01232 -2.15292 D14 3.06270 -0.02671 -0.15779 0.00000 -0.16089 2.90181 D15 -1.06072 0.02238 0.13226 0.00000 0.13626 -0.92447 D16 2.14060 0.00216 0.01277 0.00000 0.01232 2.15292 D17 1.06072 -0.02238 -0.13226 0.00000 -0.13626 0.92447 D18 -3.06270 0.02671 0.15779 0.00000 0.16089 -2.90181 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04982 -0.00208 -0.01114 0.00000 -0.01355 -1.06337 D21 1.04982 0.00208 0.01114 0.00000 0.01355 1.06337 D22 -1.40008 0.01773 0.08736 0.00000 0.08142 -1.31865 D23 0.69170 0.01565 0.07622 0.00000 0.06787 0.75957 D24 2.79134 0.01981 0.09850 0.00000 0.09498 2.88632 D25 1.40008 -0.01773 -0.08736 0.00000 -0.08142 1.31865 D26 -2.79134 -0.01981 -0.09850 0.00000 -0.09498 -2.88632 D27 -0.69170 -0.01565 -0.07622 0.00000 -0.06787 -0.75957 Item Value Threshold Converged? Maximum Force 0.104794 0.000450 NO RMS Force 0.018449 0.000300 NO Maximum Displacement 0.471237 0.001800 NO RMS Displacement 0.141477 0.001200 NO Predicted change in Energy=-2.310780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112252 0.000000 -0.037853 2 6 0 -0.034441 0.000000 1.509467 3 6 0 1.334235 0.000000 2.262829 4 6 0 2.704155 0.000000 0.959342 5 1 0 3.658385 0.000000 1.491773 6 1 0 2.785160 -0.848469 0.231113 7 1 0 2.785160 0.848469 0.231113 8 1 0 1.820550 -0.958036 2.140791 9 1 0 1.820550 0.958036 2.140791 10 1 0 -0.585823 0.878504 1.866020 11 1 0 -0.585823 -0.878504 1.866020 12 1 0 -1.151294 0.000000 -0.389580 13 1 0 0.372124 0.881941 -0.471060 14 1 0 0.372124 -0.881941 -0.471060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549275 0.000000 3 C 2.717621 1.562315 0.000000 4 C 2.987732 2.793303 1.890967 0.000000 5 H 4.069085 3.692868 2.448714 1.092720 0.000000 6 H 3.031045 3.210021 2.636845 1.121061 1.752622 7 H 3.031045 3.210021 2.636845 1.121061 1.752622 8 H 3.065949 2.181145 1.081309 1.759094 2.171796 9 H 3.065949 2.181145 1.081309 1.759094 2.171796 10 H 2.149597 1.096777 2.148452 3.523888 4.350302 11 H 2.149597 1.096777 2.148452 3.523888 4.350302 12 H 1.096960 2.203120 3.634986 4.084615 5.164542 13 H 1.095494 2.205811 3.029460 2.874412 3.928110 14 H 1.095494 2.205811 3.029460 2.874412 3.928110 6 7 8 9 10 6 H 0.000000 7 H 1.696937 0.000000 8 H 2.142276 2.800143 0.000000 9 H 2.800143 2.142276 1.916073 0.000000 10 H 4.125394 3.746644 3.039574 2.423315 0.000000 11 H 3.746644 4.125394 2.423315 3.039574 1.757007 12 H 4.074411 4.074411 4.019013 4.019013 2.485810 13 H 3.051247 2.513347 3.507880 2.987557 2.525790 14 H 2.513347 3.051247 2.987557 3.507880 3.078761 11 12 13 14 11 H 0.000000 12 H 2.485810 0.000000 13 H 3.078761 1.762175 0.000000 14 H 2.525790 1.762175 1.763882 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 10.4527496 5.0512281 3.7283428 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.5202314793 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.84D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.015653 0.000000 -0.002731 Rot= 0.999997 0.000000 -0.002312 0.000000 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.313845855 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005235498 0.000000000 0.003050242 2 6 -0.001975289 0.000000000 0.005906129 3 6 0.012971616 0.000000000 -0.103258623 4 6 0.015503319 0.000000000 -0.052420111 5 1 -0.004676414 0.000000000 0.010973826 6 1 -0.011405166 0.000047516 0.016758234 7 1 -0.011405166 -0.000047516 0.016758234 8 1 0.000441705 -0.010228135 0.047324372 9 1 0.000441705 0.010228135 0.047324372 10 1 -0.002566570 -0.000703195 0.001410204 11 1 -0.002566570 0.000703195 0.001410204 12 1 -0.000868682 0.000000000 0.003104997 13 1 0.000435007 0.000525925 0.000828960 14 1 0.000435007 -0.000525925 0.000828960 ------------------------------------------------------------------- Cartesian Forces: Max 0.103258623 RMS 0.021590403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020351766 RMS 0.009387262 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01474 0.02951 0.04083 Eigenvalues --- 0.04658 0.04879 0.05162 0.05341 0.05389 Eigenvalues --- 0.07735 0.08202 0.09806 0.12726 0.15861 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17038 Eigenvalues --- 0.20951 0.22802 0.24270 0.29138 0.29599 Eigenvalues --- 0.33733 0.33737 0.33737 0.33755 0.34004 Eigenvalues --- 0.34004 0.34004 0.34108 0.34121 0.34352 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.03169188D-02 EMin= 3.43376329D-03 Quartic linear search produced a step of 0.51322. Iteration 1 RMS(Cart)= 0.09796764 RMS(Int)= 0.03203209 Iteration 2 RMS(Cart)= 0.02225117 RMS(Int)= 0.02332715 Iteration 3 RMS(Cart)= 0.00470268 RMS(Int)= 0.02325536 Iteration 4 RMS(Cart)= 0.00058382 RMS(Int)= 0.02325478 Iteration 5 RMS(Cart)= 0.00005977 RMS(Int)= 0.02325477 Iteration 6 RMS(Cart)= 0.00000591 RMS(Int)= 0.02325477 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.02325477 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92771 -0.00808 0.01120 -0.03339 -0.02218 2.90552 R2 2.07295 -0.00017 0.00058 -0.00093 -0.00035 2.07260 R3 2.07018 0.00029 -0.00104 0.00149 0.00045 2.07063 R4 2.07018 0.00029 -0.00104 0.00149 0.00045 2.07063 R5 2.95235 -0.00634 0.01830 -0.03258 -0.01427 2.93808 R6 2.07261 0.00119 -0.00176 0.00479 0.00302 2.07563 R7 2.07261 0.00119 -0.00176 0.00479 0.00302 2.07563 R8 3.57341 -0.00321 0.23213 -0.12122 0.11091 3.68432 R9 2.04338 0.00392 -0.01176 0.01713 0.00536 2.04874 R10 2.04338 0.00392 -0.01176 0.01713 0.00536 2.04874 R11 2.06494 0.00126 -0.00216 0.00593 0.00376 2.06871 R12 2.11850 -0.01174 0.01549 -0.04105 -0.02556 2.09294 R13 2.11850 -0.01174 0.01549 -0.04105 -0.02556 2.09294 A1 1.94744 -0.00423 0.00038 -0.02428 -0.02394 1.92350 A2 1.95276 -0.00041 0.00437 -0.00353 0.00079 1.95355 A3 1.95276 -0.00041 0.00437 -0.00353 0.00079 1.95355 A4 1.86713 0.00227 -0.00419 0.01302 0.00879 1.87592 A5 1.86713 0.00227 -0.00419 0.01302 0.00879 1.87592 A6 1.87156 0.00092 -0.00145 0.00779 0.00629 1.87785 A7 2.12422 -0.00748 0.05039 -0.05644 -0.00593 2.11828 A8 1.87489 0.00239 -0.01234 0.01727 0.00501 1.87990 A9 1.87489 0.00239 -0.01234 0.01727 0.00501 1.87990 A10 1.85840 0.00270 -0.01603 0.02144 0.00531 1.86372 A11 1.85840 0.00270 -0.01603 0.02144 0.00531 1.86372 A12 1.85788 -0.00244 0.00243 -0.01922 -0.01731 1.84057 A13 1.87786 -0.00529 -0.03578 0.00170 -0.05577 1.82209 A14 1.91727 0.00895 0.00501 0.14541 0.12585 2.04312 A15 1.91727 0.00895 0.00501 0.14541 0.12585 2.04312 A16 1.15533 0.01525 0.07668 0.14172 0.23800 1.39333 A17 1.15533 0.01525 0.07668 0.14172 0.23800 1.39333 A18 2.17728 0.01075 0.10804 0.05027 0.00913 2.18641 A19 1.87210 -0.00922 -0.02485 -0.03914 -0.06474 1.80736 A20 2.09454 -0.01430 0.05217 -0.09096 -0.04061 2.05393 A21 2.09454 -0.01430 0.05217 -0.09096 -0.04061 2.05393 A22 1.82700 0.01225 -0.01747 0.06410 0.04597 1.87298 A23 1.82700 0.01225 -0.01747 0.06410 0.04597 1.87298 A24 1.71694 0.02035 -0.05575 0.13244 0.07436 1.79130 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99637 0.00025 0.00488 0.00272 0.00757 -0.98880 D3 0.99637 -0.00025 -0.00488 -0.00272 -0.00757 0.98880 D4 -1.05032 -0.00030 -0.00208 -0.00253 -0.00461 -1.05493 D5 1.09490 -0.00005 0.00280 0.00019 0.00296 1.09786 D6 3.08764 -0.00055 -0.00696 -0.00525 -0.01218 3.07546 D7 1.05032 0.00030 0.00208 0.00253 0.00461 1.05493 D8 -3.08764 0.00055 0.00696 0.00525 0.01218 -3.07546 D9 -1.09490 0.00005 -0.00280 -0.00019 -0.00296 -1.09786 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.22846 -0.01696 -0.07625 -0.18423 -0.26876 -1.49721 D12 1.22846 0.01696 0.07625 0.18423 0.26876 1.49721 D13 -2.15292 -0.00017 -0.00632 -0.00128 -0.00744 -2.16037 D14 2.90181 -0.01713 -0.08257 -0.18550 -0.27620 2.62561 D15 -0.92447 0.01678 0.06993 0.18295 0.26131 -0.66315 D16 2.15292 0.00017 0.00632 0.00128 0.00744 2.16037 D17 0.92447 -0.01678 -0.06993 -0.18295 -0.26131 0.66315 D18 -2.90181 0.01713 0.08257 0.18550 0.27620 -2.62561 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06337 -0.00096 -0.00696 -0.00838 -0.01568 -1.07905 D21 1.06337 0.00096 0.00696 0.00838 0.01568 1.07905 D22 -1.31865 0.01520 0.04179 0.19160 0.19363 -1.12502 D23 0.75957 0.01425 0.03483 0.18322 0.17795 0.93752 D24 2.88632 0.01616 0.04874 0.19998 0.20931 3.09562 D25 1.31865 -0.01520 -0.04179 -0.19160 -0.19363 1.12502 D26 -2.88632 -0.01616 -0.04874 -0.19998 -0.20931 -3.09562 D27 -0.75957 -0.01425 -0.03483 -0.18322 -0.17795 -0.93752 Item Value Threshold Converged? Maximum Force 0.020352 0.000450 NO RMS Force 0.009461 0.000300 NO Maximum Displacement 0.534349 0.001800 NO RMS Displacement 0.112518 0.001200 NO Predicted change in Energy=-4.371181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068008 0.000000 -0.056190 2 6 0 -0.014848 0.000000 1.480427 3 6 0 1.339853 0.000000 2.243364 4 6 0 2.688937 0.000000 0.835836 5 1 0 3.634767 0.000000 1.387015 6 1 0 2.710642 -0.864562 0.143953 7 1 0 2.710642 0.864562 0.143953 8 1 0 1.804451 -0.962837 2.423556 9 1 0 1.804451 0.962837 2.423556 10 1 0 -0.578105 0.874061 1.834249 11 1 0 -0.578105 -0.874061 1.834249 12 1 0 -1.109749 0.000000 -0.399245 13 1 0 0.418941 0.884172 -0.482508 14 1 0 0.418941 -0.884172 -0.482508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537536 0.000000 3 C 2.696298 1.554763 0.000000 4 C 2.897664 2.779559 1.949657 0.000000 5 H 3.974090 3.650811 2.449483 1.094712 0.000000 6 H 2.916920 3.156251 2.652179 1.107538 1.773888 7 H 2.916920 3.156251 2.652179 1.107538 1.773888 8 H 3.253044 2.264155 1.084147 2.056751 2.313338 9 H 3.253044 2.264155 1.084147 2.056751 2.313338 10 H 2.144281 1.098377 2.147073 3.526241 4.325771 11 H 2.144281 1.098377 2.147073 3.526241 4.325771 12 H 1.096773 2.175310 3.603323 3.994426 5.069631 13 H 1.095731 2.196143 3.010019 2.769958 3.823403 14 H 1.095731 2.196143 3.010019 2.769958 3.823403 6 7 8 9 10 6 H 0.000000 7 H 1.729125 0.000000 8 H 2.455082 3.058947 0.000000 9 H 3.058947 2.455082 1.925674 0.000000 10 H 4.086045 3.697708 3.065624 2.455959 0.000000 11 H 3.697708 4.086045 2.455959 3.065624 1.748123 12 H 3.954480 3.954480 4.169871 4.169871 2.456649 13 H 2.949985 2.375864 3.711642 3.220409 2.522214 14 H 2.375864 2.949985 3.220409 3.711642 3.074548 11 12 13 14 11 H 0.000000 12 H 2.456649 0.000000 13 H 3.074548 1.767933 0.000000 14 H 2.522214 1.767933 1.768343 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 9.8611444 5.2688763 3.7662723 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1058795749 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000663 0.000000 -0.037971 Rot= 0.999993 0.000000 -0.003861 0.000000 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.364553875 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0117 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003997855 0.000000000 0.000343379 2 6 -0.004073799 0.000000000 0.020395677 3 6 0.047989186 0.000000000 -0.119514563 4 6 -0.007262317 0.000000000 0.002780090 5 1 -0.001135384 0.000000000 0.002635655 6 1 -0.008134469 -0.001096587 0.013068055 7 1 -0.008134469 0.001096587 0.013068055 8 1 -0.008905719 0.002789230 0.031921530 9 1 -0.008905719 -0.002789230 0.031921530 10 1 -0.002054078 -0.000589736 0.000210872 11 1 -0.002054078 0.000589736 0.000210872 12 1 -0.000476991 0.000000000 0.001500983 13 1 -0.000425009 -0.000412761 0.000728933 14 1 -0.000425009 0.000412761 0.000728933 ------------------------------------------------------------------- Cartesian Forces: Max 0.119514563 RMS 0.021715690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039843529 RMS 0.008470392 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.07D-02 DEPred=-4.37D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 8.4853D-01 2.7522D+00 Trust test= 1.16D+00 RLast= 9.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01349 0.01453 0.04433 Eigenvalues --- 0.04633 0.04707 0.05338 0.05543 0.05761 Eigenvalues --- 0.08633 0.08669 0.09791 0.12707 0.15983 Eigenvalues --- 0.15996 0.16000 0.16000 0.16262 0.16950 Eigenvalues --- 0.20702 0.23032 0.26744 0.29243 0.29634 Eigenvalues --- 0.33737 0.33737 0.33743 0.33942 0.34002 Eigenvalues --- 0.34004 0.34004 0.34116 0.34121 0.34309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81646905D-02 EMin= 3.43376329D-03 Quartic linear search produced a step of 0.57302. Iteration 1 RMS(Cart)= 0.05673476 RMS(Int)= 0.04168711 Iteration 2 RMS(Cart)= 0.04194191 RMS(Int)= 0.02552894 Iteration 3 RMS(Cart)= 0.00402094 RMS(Int)= 0.02543011 Iteration 4 RMS(Cart)= 0.00036274 RMS(Int)= 0.02542965 Iteration 5 RMS(Cart)= 0.00003405 RMS(Int)= 0.02542965 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.02542965 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.02542965 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90552 -0.00340 -0.01271 -0.00307 -0.01578 2.88974 R2 2.07260 -0.00002 -0.00020 0.00015 -0.00005 2.07255 R3 2.07063 -0.00081 0.00026 -0.00312 -0.00286 2.06777 R4 2.07063 -0.00081 0.00026 -0.00312 -0.00286 2.06777 R5 2.93808 -0.00704 -0.00818 -0.02107 -0.02925 2.90883 R6 2.07563 0.00065 0.00173 0.00086 0.00260 2.07823 R7 2.07563 0.00065 0.00173 0.00086 0.00260 2.07823 R8 3.68432 -0.03984 0.06355 -0.21561 -0.15205 3.53226 R9 2.04874 -0.00099 0.00307 -0.00535 -0.00228 2.04647 R10 2.04874 -0.00099 0.00307 -0.00535 -0.00228 2.04647 R11 2.06871 0.00035 0.00216 -0.00096 0.00120 2.06990 R12 2.09294 -0.00747 -0.01464 -0.01668 -0.03132 2.06162 R13 2.09294 -0.00747 -0.01464 -0.01668 -0.03132 2.06162 A1 1.92350 -0.00218 -0.01372 -0.00291 -0.01668 1.90682 A2 1.95355 -0.00011 0.00045 0.00079 0.00121 1.95476 A3 1.95355 -0.00011 0.00045 0.00079 0.00121 1.95476 A4 1.87592 0.00102 0.00504 -0.00062 0.00437 1.88029 A5 1.87592 0.00102 0.00504 -0.00062 0.00437 1.88029 A6 1.87785 0.00052 0.00360 0.00256 0.00615 1.88401 A7 2.11828 -0.00450 -0.00340 -0.01072 -0.01407 2.10421 A8 1.87990 0.00093 0.00287 -0.00054 0.00239 1.88229 A9 1.87990 0.00093 0.00287 -0.00054 0.00239 1.88229 A10 1.86372 0.00220 0.00304 0.00986 0.01291 1.87662 A11 1.86372 0.00220 0.00304 0.00986 0.01291 1.87662 A12 1.84057 -0.00156 -0.00992 -0.00818 -0.01815 1.82242 A13 1.82209 0.01219 -0.03196 0.13662 0.09842 1.92051 A14 2.04312 0.00385 0.07211 0.01885 0.02854 2.07166 A15 2.04312 0.00385 0.07211 0.01885 0.02854 2.07166 A16 1.39333 0.00826 0.13638 0.08455 0.20988 1.60321 A17 1.39333 0.00826 0.13638 0.08455 0.20988 1.60321 A18 2.18641 -0.00295 0.00523 0.01070 -0.14777 2.03865 A19 1.80736 0.00074 -0.03710 0.03645 -0.00205 1.80531 A20 2.05393 -0.01351 -0.02327 -0.06144 -0.08697 1.96696 A21 2.05393 -0.01351 -0.02327 -0.06144 -0.08697 1.96696 A22 1.87298 0.00576 0.02634 0.01509 0.04005 1.91303 A23 1.87298 0.00576 0.02634 0.01509 0.04005 1.91303 A24 1.79130 0.01732 0.04261 0.06535 0.10507 1.89637 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.98880 0.00045 0.00434 0.00499 0.00934 -0.97946 D3 0.98880 -0.00045 -0.00434 -0.00499 -0.00934 0.97946 D4 -1.05493 -0.00026 -0.00264 -0.00222 -0.00485 -1.05978 D5 1.09786 0.00019 0.00170 0.00278 0.00449 1.10235 D6 3.07546 -0.00070 -0.00698 -0.00721 -0.01418 3.06128 D7 1.05493 0.00026 0.00264 0.00222 0.00485 1.05978 D8 -3.07546 0.00070 0.00698 0.00721 0.01418 -3.06128 D9 -1.09786 -0.00019 -0.00170 -0.00278 -0.00449 -1.10235 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.49721 -0.01631 -0.15400 -0.16829 -0.31489 -1.81211 D12 1.49721 0.01631 0.15400 0.16829 0.31489 1.81211 D13 -2.16037 0.00010 -0.00427 -0.00021 -0.00445 -2.16481 D14 2.62561 -0.01621 -0.15827 -0.16850 -0.31934 2.30627 D15 -0.66315 0.01642 0.14974 0.16808 0.31045 -0.35271 D16 2.16037 -0.00010 0.00427 0.00021 0.00445 2.16481 D17 0.66315 -0.01642 -0.14974 -0.16808 -0.31045 0.35271 D18 -2.62561 0.01621 0.15827 0.16850 0.31934 -2.30627 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.07905 0.00029 -0.00898 0.01133 0.00201 -1.07705 D21 1.07905 -0.00029 0.00898 -0.01133 -0.00201 1.07705 D22 -1.12502 0.00470 0.11095 0.02593 0.10484 -1.02018 D23 0.93752 0.00499 0.10197 0.03725 0.10685 1.04437 D24 3.09562 0.00441 0.11994 0.01460 0.10284 -3.08473 D25 1.12502 -0.00470 -0.11095 -0.02593 -0.10484 1.02018 D26 -3.09562 -0.00441 -0.11994 -0.01460 -0.10284 3.08473 D27 -0.93752 -0.00499 -0.10197 -0.03725 -0.10685 -1.04437 Item Value Threshold Converged? Maximum Force 0.039844 0.000450 NO RMS Force 0.008537 0.000300 NO Maximum Displacement 0.248989 0.001800 NO RMS Displacement 0.071141 0.001200 NO Predicted change in Energy=-4.041747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105087 0.000000 -0.085881 2 6 0 0.018211 0.000000 1.438327 3 6 0 1.402443 0.000000 2.111605 4 6 0 2.746465 0.000000 0.812570 5 1 0 3.669876 0.000000 1.401717 6 1 0 2.717671 -0.886255 0.177019 7 1 0 2.717671 0.886255 0.177019 8 1 0 1.770779 -0.922401 2.543196 9 1 0 1.770779 0.922401 2.543196 10 1 0 -0.536284 0.869075 1.821338 11 1 0 -0.536284 -0.869075 1.821338 12 1 0 -1.166282 0.000000 -0.362854 13 1 0 0.356426 0.884933 -0.534442 14 1 0 0.356426 -0.884933 -0.534442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529187 0.000000 3 C 2.664881 1.539286 0.000000 4 C 2.989742 2.799097 1.869194 0.000000 5 H 4.057499 3.651849 2.375962 1.095346 0.000000 6 H 2.970273 3.108606 2.501578 1.090963 1.786625 7 H 2.970273 3.108606 2.501578 1.090963 1.786625 8 H 3.358830 2.267830 1.082943 2.190400 2.400077 9 H 3.358830 2.267830 1.082943 2.190400 2.400077 10 H 2.139791 1.099751 2.144343 3.542505 4.315455 11 H 2.139791 1.099751 2.144343 3.542505 4.315455 12 H 1.096745 2.155755 3.566693 4.085487 5.148023 13 H 1.094215 2.188450 2.979735 2.882678 3.938372 14 H 1.094215 2.188450 2.979735 2.882678 3.938372 6 7 8 9 10 6 H 0.000000 7 H 1.772509 0.000000 8 H 2.548863 3.125161 0.000000 9 H 3.125161 2.548863 1.844802 0.000000 10 H 4.046379 3.645860 3.008821 2.417945 0.000000 11 H 3.645860 4.046379 2.417945 3.008821 1.738149 12 H 4.020199 4.020199 4.233471 4.233471 2.433698 13 H 3.036241 2.466102 3.839102 3.387278 2.519301 14 H 2.466102 3.036241 3.387278 3.839102 3.069718 11 12 13 14 11 H 0.000000 12 H 2.433698 0.000000 13 H 3.069718 1.769516 0.000000 14 H 2.519301 1.769516 1.769866 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 10.4461683 5.0695558 3.7360667 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.4133879300 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.018272 0.000000 -0.049308 Rot= 0.999994 0.000000 -0.003524 0.000000 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.407030715 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0117 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002586539 0.000000000 -0.000709485 2 6 -0.007088608 0.000000000 0.020571344 3 6 0.065697826 0.000000000 -0.091731040 4 6 -0.032129746 0.000000000 0.036559304 5 1 -0.000178041 0.000000000 -0.001930901 6 1 -0.003067505 -0.002560539 0.002405496 7 1 -0.003067505 0.002560539 0.002405496 8 1 -0.011432521 0.000259628 0.017299154 9 1 -0.011432521 -0.000259628 0.017299154 10 1 -0.000519046 -0.000180343 -0.000587770 11 1 -0.000519046 0.000180343 -0.000587770 12 1 0.000390101 0.000000000 -0.000310949 13 1 0.000380036 0.000343989 -0.000341016 14 1 0.000380036 -0.000343989 -0.000341016 ------------------------------------------------------------------- Cartesian Forces: Max 0.091731040 RMS 0.019814582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055056924 RMS 0.007999174 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.25D-02 DEPred=-4.04D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-01 DXNew= 1.4270D+00 2.7492D+00 Trust test= 1.05D+00 RLast= 9.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01390 0.01680 0.03730 Eigenvalues --- 0.04648 0.05253 0.05329 0.05652 0.06212 Eigenvalues --- 0.08565 0.09701 0.10126 0.12697 0.14536 Eigenvalues --- 0.15988 0.16000 0.16000 0.16018 0.16376 Eigenvalues --- 0.17613 0.22979 0.25832 0.29082 0.29696 Eigenvalues --- 0.33737 0.33737 0.33741 0.33962 0.34004 Eigenvalues --- 0.34004 0.34107 0.34119 0.34175 0.35309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55189222D-02 EMin= 3.43376329D-03 Quartic linear search produced a step of 1.02371. Iteration 1 RMS(Cart)= 0.05671459 RMS(Int)= 0.07143877 Iteration 2 RMS(Cart)= 0.04505211 RMS(Int)= 0.03175941 Iteration 3 RMS(Cart)= 0.02097556 RMS(Int)= 0.02992753 Iteration 4 RMS(Cart)= 0.00110277 RMS(Int)= 0.02992402 Iteration 5 RMS(Cart)= 0.00012156 RMS(Int)= 0.02992398 Iteration 6 RMS(Cart)= 0.00001417 RMS(Int)= 0.02992397 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.02992397 Iteration 8 RMS(Cart)= 0.00000019 RMS(Int)= 0.02992397 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88974 0.00140 -0.01615 0.01175 -0.00440 2.88534 R2 2.07255 -0.00030 -0.00005 -0.00152 -0.00157 2.07097 R3 2.06777 0.00058 -0.00293 0.00443 0.00149 2.06926 R4 2.06777 0.00058 -0.00293 0.00443 0.00149 2.06926 R5 2.90883 -0.00379 -0.02994 -0.01171 -0.04165 2.86718 R6 2.07823 -0.00009 0.00266 -0.00128 0.00138 2.07961 R7 2.07823 -0.00009 0.00266 -0.00128 0.00138 2.07961 R8 3.53226 -0.05506 -0.15566 -0.31864 -0.47430 3.05796 R9 2.04647 0.00278 -0.00233 0.02038 0.01805 2.06451 R10 2.04647 0.00278 -0.00233 0.02038 0.01805 2.06451 R11 2.06990 -0.00119 0.00123 -0.00700 -0.00578 2.06413 R12 2.06162 0.00076 -0.03206 0.00828 -0.02379 2.03784 R13 2.06162 0.00076 -0.03206 0.00828 -0.02379 2.03784 A1 1.90682 0.00061 -0.01708 0.01656 -0.00054 1.90628 A2 1.95476 -0.00001 0.00124 -0.00130 -0.00008 1.95468 A3 1.95476 -0.00001 0.00124 -0.00130 -0.00008 1.95468 A4 1.88029 -0.00021 0.00447 -0.00357 0.00088 1.88117 A5 1.88029 -0.00021 0.00447 -0.00357 0.00088 1.88117 A6 1.88401 -0.00019 0.00630 -0.00727 -0.00098 1.88303 A7 2.10421 -0.00905 -0.01440 -0.06761 -0.08167 2.02255 A8 1.88229 0.00225 0.00244 0.01364 0.01652 1.89882 A9 1.88229 0.00225 0.00244 0.01364 0.01652 1.89882 A10 1.87662 0.00335 0.01321 0.02038 0.03326 1.90988 A11 1.87662 0.00335 0.01321 0.02038 0.03326 1.90988 A12 1.82242 -0.00132 -0.01858 0.00915 -0.01030 1.81212 A13 1.92051 0.00356 0.10075 0.04740 0.13027 2.05078 A14 2.07166 -0.00461 0.02922 -0.04656 -0.11127 1.96039 A15 2.07166 -0.00461 0.02922 -0.04656 -0.11127 1.96039 A16 1.60321 0.00806 0.21486 0.05476 0.25703 1.86024 A17 1.60321 0.00806 0.21486 0.05476 0.25703 1.86024 A18 2.03865 0.00017 -0.15127 0.02234 -0.29529 1.74336 A19 1.80531 0.00403 -0.00210 0.03790 0.03578 1.84109 A20 1.96696 -0.00567 -0.08903 -0.01923 -0.11338 1.85358 A21 1.96696 -0.00567 -0.08903 -0.01923 -0.11338 1.85358 A22 1.91303 0.00085 0.04100 -0.00209 0.03887 1.95190 A23 1.91303 0.00085 0.04100 -0.00209 0.03887 1.95190 A24 1.89637 0.00566 0.10756 0.00616 0.10242 1.99880 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.97946 -0.00032 0.00956 -0.01182 -0.00217 -0.98164 D3 0.97946 0.00032 -0.00956 0.01182 0.00217 0.98164 D4 -1.05978 0.00013 -0.00496 0.00565 0.00069 -1.05909 D5 1.10235 -0.00019 0.00460 -0.00617 -0.00149 1.10086 D6 3.06128 0.00045 -0.01452 0.01747 0.00286 3.06414 D7 1.05978 -0.00013 0.00496 -0.00565 -0.00069 1.05909 D8 -3.06128 -0.00045 0.01452 -0.01747 -0.00286 -3.06414 D9 -1.10235 0.00019 -0.00460 0.00617 0.00149 -1.10086 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.81211 -0.01004 -0.32236 -0.07562 -0.35500 -2.16710 D12 1.81211 0.01004 0.32236 0.07562 0.35500 2.16710 D13 -2.16481 0.00081 -0.00455 0.01478 0.01063 -2.15418 D14 2.30627 -0.00923 -0.32691 -0.06084 -0.34437 1.96190 D15 -0.35271 0.01084 0.31781 0.09040 0.36563 0.01292 D16 2.16481 -0.00081 0.00455 -0.01478 -0.01063 2.15418 D17 0.35271 -0.01084 -0.31781 -0.09040 -0.36563 -0.01292 D18 -2.30627 0.00923 0.32691 0.06084 0.34437 -1.96190 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.07705 0.00063 0.00205 0.01084 0.00967 -1.06737 D21 1.07705 -0.00063 -0.00205 -0.01084 -0.00967 1.06737 D22 -1.02018 -0.00051 0.10733 -0.01409 0.09516 -0.92502 D23 1.04437 0.00012 0.10938 -0.00325 0.10483 1.14920 D24 -3.08473 -0.00114 0.10527 -0.02492 0.08548 -2.99924 D25 1.02018 0.00051 -0.10733 0.01409 -0.09516 0.92502 D26 3.08473 0.00114 -0.10527 0.02492 -0.08548 2.99924 D27 -1.04437 -0.00012 -0.10938 0.00325 -0.10483 -1.14920 Item Value Threshold Converged? Maximum Force 0.055057 0.000450 NO RMS Force 0.008062 0.000300 NO Maximum Displacement 0.356033 0.001800 NO RMS Displacement 0.091837 0.001200 NO Predicted change in Energy=-4.056417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078104 0.000000 -0.102479 2 6 0 0.089925 0.000000 1.415104 3 6 0 1.519565 0.000000 1.923200 4 6 0 2.704323 0.000000 0.820960 5 1 0 3.634858 0.000000 1.392975 6 1 0 2.584337 -0.907072 0.250242 7 1 0 2.584337 0.907072 0.250242 8 1 0 1.720482 -0.836207 2.596944 9 1 0 1.720482 0.836207 2.596944 10 1 0 -0.446432 0.866167 1.831198 11 1 0 -0.446432 -0.866167 1.831198 12 1 0 -1.146341 0.000000 -0.347208 13 1 0 0.370905 0.885257 -0.564808 14 1 0 0.370905 -0.885257 -0.564808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526857 0.000000 3 C 2.579907 1.517246 0.000000 4 C 2.931661 2.681060 1.618204 0.000000 5 H 4.002808 3.545003 2.180735 1.092290 0.000000 6 H 2.834745 2.898581 2.180667 1.078376 1.797836 7 H 2.834745 2.898581 2.180667 1.078376 1.797836 8 H 3.349782 2.180529 1.092493 2.195747 2.411145 9 H 3.349782 2.180529 1.092493 2.195747 2.411145 10 H 2.150585 1.100481 2.150316 3.420246 4.195142 11 H 2.150585 1.100481 2.150316 3.420246 4.195142 12 H 1.095912 2.152695 3.501687 4.023956 5.088035 13 H 1.095005 2.186934 2.879806 2.854623 3.907683 14 H 1.095005 2.186934 2.879806 2.854623 3.907683 6 7 8 9 10 6 H 0.000000 7 H 1.814143 0.000000 8 H 2.501655 3.048324 0.000000 9 H 3.048324 2.501655 1.672414 0.000000 10 H 3.850891 3.418575 2.860064 2.298431 0.000000 11 H 3.418575 3.850891 2.298431 2.860064 1.732335 12 H 3.885573 3.885573 4.193560 4.193560 2.446542 13 H 2.962436 2.358826 3.844668 3.438087 2.531649 14 H 2.358826 2.962436 3.438087 3.844668 3.078371 11 12 13 14 11 H 0.000000 12 H 2.446542 0.000000 13 H 3.078371 1.770046 0.000000 14 H 2.531649 1.770046 1.770514 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.7237584 5.2885809 3.9998899 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0802852065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.28D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.031450 0.000000 -0.043748 Rot= 0.999990 0.000000 -0.004377 0.000000 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.441438019 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004982828 0.000000000 -0.001567274 2 6 -0.014122695 0.000000000 0.002557570 3 6 0.042682142 0.000000000 -0.002053547 4 6 -0.036420597 0.000000000 0.045436882 5 1 0.004029076 0.000000000 -0.006390607 6 1 0.006830860 -0.003641389 -0.012067178 7 1 0.006830860 0.003641389 -0.012067178 8 1 -0.003259683 -0.009090577 -0.002929799 9 1 -0.003259683 0.009090577 -0.002929799 10 1 0.000955027 0.000255324 -0.002372185 11 1 0.000955027 -0.000255324 -0.002372185 12 1 0.000220399 0.000000000 -0.002287425 13 1 -0.000228953 0.000088050 -0.000478637 14 1 -0.000228953 -0.000088050 -0.000478637 ------------------------------------------------------------------- Cartesian Forces: Max 0.045436882 RMS 0.012092049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023840808 RMS 0.005709800 Search for a local minimum. Step number 6 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.44D-02 DEPred=-4.06D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 2.4000D+00 3.4875D+00 Trust test= 8.48D-01 RLast= 1.16D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01281 0.02998 0.03435 Eigenvalues --- 0.04700 0.05331 0.05653 0.06320 0.06512 Eigenvalues --- 0.07772 0.08972 0.11390 0.12802 0.14118 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16439 Eigenvalues --- 0.19245 0.23107 0.23539 0.29375 0.30368 Eigenvalues --- 0.33737 0.33737 0.33743 0.33971 0.34004 Eigenvalues --- 0.34004 0.34102 0.34125 0.34147 0.35204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.58253407D-03 EMin= 3.43376329D-03 Quartic linear search produced a step of 0.00770. Iteration 1 RMS(Cart)= 0.04571195 RMS(Int)= 0.00141844 Iteration 2 RMS(Cart)= 0.00111523 RMS(Int)= 0.00054896 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00054896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054896 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88534 0.00533 -0.00003 0.01293 0.01290 2.89824 R2 2.07097 0.00030 -0.00001 0.00075 0.00074 2.07171 R3 2.06926 0.00017 0.00001 0.00053 0.00054 2.06980 R4 2.06926 0.00017 0.00001 0.00053 0.00054 2.06980 R5 2.86718 0.01877 -0.00032 0.05639 0.05607 2.92325 R6 2.07961 -0.00116 0.00001 -0.00272 -0.00271 2.07690 R7 2.07961 -0.00116 0.00001 -0.00272 -0.00271 2.07690 R8 3.05796 -0.02384 -0.00365 -0.14338 -0.14703 2.91093 R9 2.06451 0.00455 0.00014 0.01622 0.01635 2.08087 R10 2.06451 0.00455 0.00014 0.01622 0.01635 2.08087 R11 2.06413 0.00008 -0.00004 0.00080 0.00075 2.06488 R12 2.03784 0.00870 -0.00018 0.01759 0.01741 2.05524 R13 2.03784 0.00870 -0.00018 0.01759 0.01741 2.05524 A1 1.90628 0.00310 0.00000 0.01654 0.01652 1.92280 A2 1.95468 0.00003 0.00000 -0.00152 -0.00153 1.95315 A3 1.95468 0.00003 0.00000 -0.00152 -0.00153 1.95315 A4 1.88117 -0.00150 0.00001 -0.00586 -0.00587 1.87530 A5 1.88117 -0.00150 0.00001 -0.00586 -0.00587 1.87530 A6 1.88303 -0.00032 -0.00001 -0.00238 -0.00239 1.88063 A7 2.02255 0.00617 -0.00063 0.01339 0.01280 2.03535 A8 1.89882 -0.00296 0.00013 -0.01431 -0.01423 1.88459 A9 1.89882 -0.00296 0.00013 -0.01431 -0.01423 1.88459 A10 1.90988 -0.00131 0.00026 0.00272 0.00302 1.91290 A11 1.90988 -0.00131 0.00026 0.00272 0.00302 1.91290 A12 1.81212 0.00192 -0.00008 0.00930 0.00909 1.82122 A13 2.05078 0.00280 0.00100 0.04995 0.05090 2.10168 A14 1.96039 -0.00362 -0.00086 -0.01995 -0.02158 1.93880 A15 1.96039 -0.00362 -0.00086 -0.01995 -0.02158 1.93880 A16 1.86024 -0.00005 0.00198 -0.00625 -0.00409 1.85615 A17 1.86024 -0.00005 0.00198 -0.00625 -0.00409 1.85615 A18 1.74336 0.00512 -0.00227 -0.00555 -0.00881 1.73455 A19 1.84109 0.00813 0.00028 0.04834 0.04708 1.88817 A20 1.85358 0.01353 -0.00087 0.05423 0.05174 1.90532 A21 1.85358 0.01353 -0.00087 0.05423 0.05174 1.90532 A22 1.95190 -0.00887 0.00030 -0.04189 -0.04318 1.90871 A23 1.95190 -0.00887 0.00030 -0.04189 -0.04318 1.90871 A24 1.99880 -0.01262 0.00079 -0.05120 -0.05211 1.94669 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.98164 0.00038 -0.00002 0.00184 0.00177 -0.97987 D3 0.98164 -0.00038 0.00002 -0.00184 -0.00177 0.97987 D4 -1.05909 0.00019 0.00001 0.00264 0.00264 -1.05645 D5 1.10086 0.00057 -0.00001 0.00447 0.00441 1.10527 D6 3.06414 -0.00020 0.00002 0.00080 0.00088 3.06502 D7 1.05909 -0.00019 -0.00001 -0.00264 -0.00264 1.05645 D8 -3.06414 0.00020 -0.00002 -0.00080 -0.00088 -3.06502 D9 -1.10086 -0.00057 0.00001 -0.00447 -0.00441 -1.10527 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.16710 0.00098 -0.00273 -0.01551 -0.01779 -2.18490 D12 2.16710 -0.00098 0.00273 0.01551 0.01779 2.18490 D13 -2.15418 0.00044 0.00008 0.00698 0.00705 -2.14713 D14 1.96190 0.00142 -0.00265 -0.00853 -0.01074 1.95116 D15 0.01292 -0.00054 0.00281 0.02248 0.02485 0.03777 D16 2.15418 -0.00044 -0.00008 -0.00698 -0.00705 2.14713 D17 -0.01292 0.00054 -0.00281 -0.02248 -0.02485 -0.03777 D18 -1.96190 -0.00142 0.00265 0.00853 0.01074 -1.95116 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06737 0.00023 0.00007 0.00128 0.00133 -1.06604 D21 1.06737 -0.00023 -0.00007 -0.00128 -0.00133 1.06604 D22 -0.92502 -0.00284 0.00073 0.00557 0.00650 -0.91853 D23 1.14920 -0.00261 0.00081 0.00684 0.00783 1.15703 D24 -2.99924 -0.00306 0.00066 0.00429 0.00516 -2.99408 D25 0.92502 0.00284 -0.00073 -0.00557 -0.00650 0.91853 D26 2.99924 0.00306 -0.00066 -0.00429 -0.00516 2.99408 D27 -1.14920 0.00261 -0.00081 -0.00684 -0.00783 -1.15703 Item Value Threshold Converged? Maximum Force 0.023841 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.134818 0.001800 NO RMS Displacement 0.045625 0.001200 NO Predicted change in Energy=-4.510553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131674 0.000000 -0.114924 2 6 0 0.085114 0.000000 1.403358 3 6 0 1.552171 0.000000 1.893965 4 6 0 2.713102 0.000000 0.881507 5 1 0 3.652418 0.000000 1.439767 6 1 0 2.655679 -0.899186 0.272400 7 1 0 2.655679 0.899186 0.272400 8 1 0 1.740104 -0.839702 2.581066 9 1 0 1.740104 0.839702 2.581066 10 1 0 -0.443497 0.868114 1.821519 11 1 0 -0.443497 -0.868114 1.821519 12 1 0 -1.203854 0.000000 -0.343646 13 1 0 0.305480 0.884716 -0.590146 14 1 0 0.305480 -0.884716 -0.590146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533681 0.000000 3 C 2.621254 1.546917 0.000000 4 C 3.014237 2.679300 1.540400 0.000000 5 H 4.091017 3.567490 2.148798 1.092689 0.000000 6 H 2.954301 2.948798 2.157716 1.087587 1.778980 7 H 2.954301 2.948798 2.157716 1.087587 1.778980 8 H 3.387775 2.197973 1.101147 2.130804 2.380044 9 H 3.387775 2.197973 1.101147 2.130804 2.380044 10 H 2.144916 1.099049 2.177513 3.406077 4.204269 11 H 2.144916 1.099049 2.177513 3.406077 4.204269 12 H 1.096304 2.171051 3.550011 4.104089 5.173388 13 H 1.095291 2.192109 2.916808 2.957216 4.013136 14 H 1.095291 2.192109 2.916808 2.957216 4.013136 6 7 8 9 10 6 H 0.000000 7 H 1.798373 0.000000 8 H 2.484302 3.031823 0.000000 9 H 3.031823 2.484302 1.679404 0.000000 10 H 3.889474 3.464914 2.874310 2.312105 0.000000 11 H 3.464914 3.889474 2.312105 2.874310 1.736227 12 H 4.010492 4.010492 4.233902 4.233902 2.453508 13 H 3.074041 2.503523 3.884373 3.480913 2.525345 14 H 2.503523 3.074041 3.480913 3.884373 3.074005 11 12 13 14 11 H 0.000000 12 H 2.453508 0.000000 13 H 3.074005 1.766798 0.000000 14 H 2.525345 1.766798 1.769433 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.2849004 5.0429882 3.9159354 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7109413462 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001757 0.000000 -0.001225 Rot= 1.000000 0.000000 0.000793 0.000000 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.446281473 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188104 0.000000000 -0.000230770 2 6 -0.004201119 0.000000000 -0.000855882 3 6 0.014943107 0.000000000 0.020906504 4 6 -0.015698362 0.000000000 0.009269440 5 1 0.002658738 0.000000000 -0.002400494 6 1 0.004405940 -0.000855382 -0.007635846 7 1 0.004405940 0.000855382 -0.007635846 8 1 -0.005721027 -0.005059350 -0.004807046 9 1 -0.005721027 0.005059350 -0.004807046 10 1 0.001936025 0.000340107 -0.000415857 11 1 0.001936025 -0.000340107 -0.000415857 12 1 0.000177497 0.000000000 -0.000171352 13 1 0.000345080 0.000206627 -0.000399974 14 1 0.000345080 -0.000206627 -0.000399974 ------------------------------------------------------------------- Cartesian Forces: Max 0.020906504 RMS 0.005674901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009424843 RMS 0.003030297 Search for a local minimum. Step number 7 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.84D-03 DEPred=-4.51D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.0363D+00 6.5230D-01 Trust test= 1.07D+00 RLast= 2.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01220 0.02870 0.04062 Eigenvalues --- 0.04667 0.05338 0.05555 0.05799 0.06007 Eigenvalues --- 0.08162 0.09195 0.11578 0.11872 0.13044 Eigenvalues --- 0.15997 0.16000 0.16000 0.16030 0.16158 Eigenvalues --- 0.18456 0.22318 0.24077 0.29373 0.31517 Eigenvalues --- 0.33329 0.33737 0.33737 0.33749 0.34004 Eigenvalues --- 0.34004 0.34048 0.34125 0.34218 0.34559 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.42651397D-03 EMin= 3.43376329D-03 Quartic linear search produced a step of 0.09956. Iteration 1 RMS(Cart)= 0.03834599 RMS(Int)= 0.00154191 Iteration 2 RMS(Cart)= 0.00248869 RMS(Int)= 0.00076311 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00076311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076311 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89824 0.00104 0.00128 0.00466 0.00595 2.90418 R2 2.07171 -0.00014 0.00007 -0.00006 0.00002 2.07173 R3 2.06980 0.00048 0.00005 0.00156 0.00162 2.07142 R4 2.06980 0.00048 0.00005 0.00156 0.00162 2.07142 R5 2.92325 0.00023 0.00558 0.02289 0.02847 2.95172 R6 2.07690 -0.00082 -0.00027 -0.00315 -0.00342 2.07348 R7 2.07690 -0.00082 -0.00027 -0.00315 -0.00342 2.07348 R8 2.91093 0.00234 -0.01464 0.02692 0.01228 2.92321 R9 2.08087 -0.00012 0.00163 0.00426 0.00589 2.08676 R10 2.08087 -0.00012 0.00163 0.00426 0.00589 2.08676 R11 2.06488 0.00106 0.00008 0.00520 0.00527 2.07015 R12 2.05524 0.00475 0.00173 0.01975 0.02149 2.07673 R13 2.05524 0.00475 0.00173 0.01975 0.02149 2.07673 A1 1.92280 0.00028 0.00164 0.00306 0.00470 1.92750 A2 1.95315 0.00013 -0.00015 -0.00013 -0.00028 1.95287 A3 1.95315 0.00013 -0.00015 -0.00013 -0.00028 1.95287 A4 1.87530 -0.00013 -0.00058 -0.00015 -0.00074 1.87456 A5 1.87530 -0.00013 -0.00058 -0.00015 -0.00074 1.87456 A6 1.88063 -0.00032 -0.00024 -0.00262 -0.00286 1.87777 A7 2.03535 -0.00159 0.00127 -0.00112 0.00014 2.03549 A8 1.88459 0.00090 -0.00142 -0.00005 -0.00149 1.88310 A9 1.88459 0.00090 -0.00142 -0.00005 -0.00149 1.88310 A10 1.91290 -0.00029 0.00030 -0.00757 -0.00727 1.90563 A11 1.91290 -0.00029 0.00030 -0.00757 -0.00727 1.90563 A12 1.82122 0.00064 0.00091 0.01898 0.01988 1.84109 A13 2.10168 -0.00942 0.00507 -0.07287 -0.06886 2.03282 A14 1.93880 -0.00118 -0.00215 -0.01895 -0.02095 1.91785 A15 1.93880 -0.00118 -0.00215 -0.01895 -0.02095 1.91785 A16 1.85615 0.00569 -0.00041 0.03265 0.03018 1.88634 A17 1.85615 0.00569 -0.00041 0.03265 0.03018 1.88634 A18 1.73455 0.00309 -0.00088 0.07650 0.07450 1.80905 A19 1.88817 0.00249 0.00469 0.02017 0.02360 1.91177 A20 1.90532 0.00805 0.00515 0.06858 0.07166 1.97698 A21 1.90532 0.00805 0.00515 0.06858 0.07166 1.97698 A22 1.90871 -0.00475 -0.00430 -0.03978 -0.04524 1.86347 A23 1.90871 -0.00475 -0.00430 -0.03978 -0.04524 1.86347 A24 1.94669 -0.00873 -0.00519 -0.07460 -0.08234 1.86435 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.97987 -0.00081 0.00018 -0.01096 -0.01079 -0.99066 D3 0.97987 0.00081 -0.00018 0.01096 0.01079 0.99066 D4 -1.05645 0.00011 0.00026 0.00178 0.00205 -1.05440 D5 1.10527 -0.00070 0.00044 -0.00917 -0.00874 1.09653 D6 3.06502 0.00092 0.00009 0.01274 0.01284 3.07786 D7 1.05645 -0.00011 -0.00026 -0.00178 -0.00205 1.05440 D8 -3.06502 -0.00092 -0.00009 -0.01274 -0.01284 -3.07786 D9 -1.10527 0.00070 -0.00044 0.00917 0.00874 -1.09653 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.18490 0.00121 -0.00177 0.03566 0.03321 -2.15169 D12 2.18490 -0.00121 0.00177 -0.03566 -0.03321 2.15169 D13 -2.14713 0.00022 0.00070 0.00719 0.00788 -2.13925 D14 1.95116 0.00143 -0.00107 0.04285 0.04109 1.99225 D15 0.03777 -0.00099 0.00247 -0.02847 -0.02533 0.01244 D16 2.14713 -0.00022 -0.00070 -0.00719 -0.00788 2.13925 D17 -0.03777 0.00099 -0.00247 0.02847 0.02533 -0.01244 D18 -1.95116 -0.00143 0.00107 -0.04285 -0.04109 -1.99225 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06604 0.00031 0.00013 0.00279 0.00259 -1.06344 D21 1.06604 -0.00031 -0.00013 -0.00279 -0.00259 1.06344 D22 -0.91853 -0.00390 0.00065 -0.05502 -0.05515 -0.97368 D23 1.15703 -0.00359 0.00078 -0.05223 -0.05256 1.10447 D24 -2.99408 -0.00421 0.00051 -0.05782 -0.05775 -3.05183 D25 0.91853 0.00390 -0.00065 0.05502 0.05515 0.97368 D26 2.99408 0.00421 -0.00051 0.05782 0.05775 3.05183 D27 -1.15703 0.00359 -0.00078 0.05223 0.05256 -1.10447 Item Value Threshold Converged? Maximum Force 0.009425 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.129849 0.001800 NO RMS Displacement 0.039298 0.001200 NO Predicted change in Energy=-2.943573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102724 0.000000 -0.105210 2 6 0 0.080850 0.000000 1.420614 3 6 0 1.550819 0.000000 1.948804 4 6 0 2.667984 0.000000 0.878835 5 1 0 3.646653 0.000000 1.371054 6 1 0 2.642289 -0.882373 0.224264 7 1 0 2.642289 0.882373 0.224264 8 1 0 1.711588 -0.868100 2.612099 9 1 0 1.711588 0.868100 2.612099 10 1 0 -0.447124 0.873328 1.823692 11 1 0 -0.447124 -0.873328 1.823692 12 1 0 -1.168399 0.000000 -0.362578 13 1 0 0.347061 0.884481 -0.570962 14 1 0 0.347061 -0.884481 -0.570962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536827 0.000000 3 C 2.636888 1.561984 0.000000 4 C 2.940267 2.643253 1.546897 0.000000 5 H 4.029539 3.566147 2.174008 1.095478 0.000000 6 H 2.902108 2.961554 2.223494 1.098956 1.761379 7 H 2.902108 2.961554 2.223494 1.098956 1.761379 8 H 3.380694 2.198304 1.104266 2.161595 2.457288 9 H 3.380694 2.198304 1.104266 2.161595 2.457288 10 H 2.145222 1.097238 2.184064 3.370365 4.210296 11 H 2.145222 1.097238 2.184064 3.370365 4.210296 12 H 1.096313 2.177245 3.568842 4.032238 5.117637 13 H 1.096147 2.195347 2.929259 2.875918 3.929509 14 H 1.096147 2.195347 2.929259 2.875918 3.929509 6 7 8 9 10 6 H 0.000000 7 H 1.764746 0.000000 8 H 2.562842 3.103564 0.000000 9 H 3.103564 2.562842 1.736199 0.000000 10 H 3.896810 3.478897 2.883435 2.298185 0.000000 11 H 3.478897 3.896810 2.298185 2.883435 1.746656 12 H 3.955289 3.955289 4.230440 4.230440 2.462258 13 H 3.003703 2.429087 3.881411 3.463247 2.522939 14 H 2.429087 3.003703 3.463247 3.881411 3.074897 11 12 13 14 11 H 0.000000 12 H 2.462258 0.000000 13 H 3.074897 1.767017 0.000000 14 H 2.522939 1.767017 1.768962 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.8429114 5.2004695 3.9653749 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6056062672 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.34D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.003356 0.000000 0.019088 Rot= 1.000000 0.000000 0.000721 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448593376 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168575 0.000000000 0.000306511 2 6 -0.000115726 0.000000000 -0.000181137 3 6 0.005295067 0.000000000 0.000345305 4 6 0.000235500 0.000000000 0.001486477 5 1 0.000707499 0.000000000 0.000471688 6 1 -0.002058545 0.000728562 0.002497601 7 1 -0.002058545 -0.000728562 0.002497601 8 1 -0.001626775 0.001469232 -0.004503335 9 1 -0.001626775 -0.001469232 -0.004503335 10 1 0.000214824 -0.000036092 0.000513498 11 1 0.000214824 0.000036092 0.000513498 12 1 0.000012006 0.000000000 0.000501126 13 1 -0.000180965 -0.000252114 0.000027250 14 1 -0.000180965 0.000252114 0.000027250 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295067 RMS 0.001587911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086925 RMS 0.001561374 Search for a local minimum. Step number 8 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.31D-03 DEPred=-2.94D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.0363D+00 7.5468D-01 Trust test= 7.85D-01 RLast= 2.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01335 0.03097 0.04088 Eigenvalues --- 0.04701 0.05089 0.05349 0.05521 0.05533 Eigenvalues --- 0.06801 0.08973 0.11285 0.12613 0.12699 Eigenvalues --- 0.16000 0.16000 0.16008 0.16086 0.16493 Eigenvalues --- 0.20095 0.22997 0.24280 0.29428 0.31293 Eigenvalues --- 0.33737 0.33737 0.33746 0.33922 0.34004 Eigenvalues --- 0.34004 0.34093 0.34165 0.34206 0.35971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.76827214D-04 EMin= 3.43376329D-03 Quartic linear search produced a step of -0.13246. Iteration 1 RMS(Cart)= 0.01108753 RMS(Int)= 0.00011133 Iteration 2 RMS(Cart)= 0.00006786 RMS(Int)= 0.00009938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009938 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90418 -0.00097 -0.00079 -0.00187 -0.00266 2.90153 R2 2.07173 -0.00013 0.00000 -0.00034 -0.00034 2.07139 R3 2.07142 -0.00029 -0.00021 -0.00045 -0.00066 2.07076 R4 2.07142 -0.00029 -0.00021 -0.00045 -0.00066 2.07076 R5 2.95172 -0.00164 -0.00377 0.00046 -0.00331 2.94841 R6 2.07348 0.00006 0.00045 -0.00069 -0.00023 2.07325 R7 2.07348 0.00006 0.00045 -0.00069 -0.00023 2.07325 R8 2.92321 -0.00709 -0.00163 -0.03461 -0.03624 2.88697 R9 2.08676 -0.00410 -0.00078 -0.00913 -0.00992 2.07684 R10 2.08676 -0.00410 -0.00078 -0.00913 -0.00992 2.07684 R11 2.07015 0.00084 -0.00070 0.00337 0.00267 2.07282 R12 2.07673 -0.00202 -0.00285 -0.00144 -0.00429 2.07244 R13 2.07673 -0.00202 -0.00285 -0.00144 -0.00429 2.07244 A1 1.92750 -0.00080 -0.00062 -0.00437 -0.00499 1.92251 A2 1.95287 0.00027 0.00004 0.00189 0.00193 1.95480 A3 1.95287 0.00027 0.00004 0.00189 0.00193 1.95480 A4 1.87456 0.00020 0.00010 0.00015 0.00025 1.87481 A5 1.87456 0.00020 0.00010 0.00015 0.00025 1.87481 A6 1.87777 -0.00012 0.00038 0.00026 0.00063 1.87840 A7 2.03549 -0.00005 -0.00002 -0.00088 -0.00089 2.03459 A8 1.88310 0.00038 0.00020 0.00405 0.00425 1.88734 A9 1.88310 0.00038 0.00020 0.00405 0.00425 1.88734 A10 1.90563 -0.00031 0.00096 -0.00470 -0.00374 1.90190 A11 1.90563 -0.00031 0.00096 -0.00470 -0.00374 1.90190 A12 1.84109 -0.00007 -0.00263 0.00273 0.00008 1.84117 A13 2.03282 0.00310 0.00912 0.00355 0.01286 2.04568 A14 1.91785 -0.00163 0.00278 -0.01939 -0.01668 1.90117 A15 1.91785 -0.00163 0.00278 -0.01939 -0.01668 1.90117 A16 1.88634 -0.00095 -0.00400 0.00705 0.00338 1.88972 A17 1.88634 -0.00095 -0.00400 0.00705 0.00338 1.88972 A18 1.80905 0.00198 -0.00987 0.02442 0.01454 1.82359 A19 1.91177 0.00118 -0.00313 0.01535 0.01241 1.92418 A20 1.97698 -0.00310 -0.00949 -0.00452 -0.01387 1.96311 A21 1.97698 -0.00310 -0.00949 -0.00452 -0.01387 1.96311 A22 1.86347 0.00127 0.00599 -0.00040 0.00577 1.86924 A23 1.86347 0.00127 0.00599 -0.00040 0.00577 1.86924 A24 1.86435 0.00296 0.01091 -0.00548 0.00553 1.86988 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99066 -0.00015 0.00143 -0.00358 -0.00216 -0.99282 D3 0.99066 0.00015 -0.00143 0.00358 0.00216 0.99282 D4 -1.05440 -0.00011 -0.00027 -0.00151 -0.00178 -1.05618 D5 1.09653 -0.00026 0.00116 -0.00509 -0.00394 1.09259 D6 3.07786 0.00003 -0.00170 0.00208 0.00038 3.07824 D7 1.05440 0.00011 0.00027 0.00151 0.00178 1.05618 D8 -3.07786 -0.00003 0.00170 -0.00208 -0.00038 -3.07824 D9 -1.09653 0.00026 -0.00116 0.00509 0.00394 -1.09259 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.15169 0.00029 -0.00440 0.00394 -0.00031 -2.15200 D12 2.15169 -0.00029 0.00440 -0.00394 0.00031 2.15200 D13 -2.13925 -0.00021 -0.00104 -0.00093 -0.00197 -2.14122 D14 1.99225 0.00007 -0.00544 0.00301 -0.00228 1.98997 D15 0.01244 -0.00050 0.00336 -0.00487 -0.00166 0.01078 D16 2.13925 0.00021 0.00104 0.00093 0.00197 2.14122 D17 -0.01244 0.00050 -0.00336 0.00487 0.00166 -0.01078 D18 -1.99225 -0.00007 0.00544 -0.00301 0.00228 -1.98997 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06344 0.00042 -0.00034 0.00716 0.00679 -1.05665 D21 1.06344 -0.00042 0.00034 -0.00716 -0.00679 1.05665 D22 -0.97368 -0.00069 0.00731 -0.01750 -0.01009 -0.98377 D23 1.10447 -0.00027 0.00696 -0.01034 -0.00330 1.10117 D24 -3.05183 -0.00111 0.00765 -0.02465 -0.01688 -3.06871 D25 0.97368 0.00069 -0.00731 0.01750 0.01009 0.98377 D26 3.05183 0.00111 -0.00765 0.02465 0.01688 3.06871 D27 -1.10447 0.00027 -0.00696 0.01034 0.00330 -1.10117 Item Value Threshold Converged? Maximum Force 0.007087 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.033562 0.001800 NO RMS Displacement 0.011102 0.001200 NO Predicted change in Energy=-3.461832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102505 0.000000 -0.106432 2 6 0 0.087257 0.000000 1.417219 3 6 0 1.558231 0.000000 1.937373 4 6 0 2.669752 0.000000 0.889302 5 1 0 3.651946 0.000000 1.377628 6 1 0 2.632921 -0.882355 0.239057 7 1 0 2.632921 0.882355 0.239057 8 1 0 1.704075 -0.868890 2.594338 9 1 0 1.704075 0.868890 2.594338 10 1 0 -0.435774 0.873256 1.826516 11 1 0 -0.435774 -0.873256 1.826516 12 1 0 -1.170317 0.000000 -0.353989 13 1 0 0.343000 0.884404 -0.575609 14 1 0 0.343000 -0.884404 -0.575609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535422 0.000000 3 C 2.633473 1.560232 0.000000 4 C 2.945656 2.635901 1.527721 0.000000 5 H 4.037119 3.564908 2.167246 1.096890 0.000000 6 H 2.894904 2.940582 2.194946 1.096689 1.764456 7 H 2.894904 2.940582 2.194946 1.096689 1.764456 8 H 3.363459 2.180523 1.099019 2.143513 2.455515 9 H 3.363459 2.180523 1.099019 2.143513 2.455515 10 H 2.147075 1.097115 2.179660 3.359350 4.203989 11 H 2.147075 1.097115 2.179660 3.359350 4.203989 12 H 1.096132 2.172249 3.563048 4.036322 5.123740 13 H 1.095798 2.195207 2.928145 2.888235 3.942895 14 H 1.095798 2.195207 2.928145 2.888235 3.942895 6 7 8 9 10 6 H 0.000000 7 H 1.764710 0.000000 8 H 2.531854 3.078468 0.000000 9 H 3.078468 2.531854 1.737779 0.000000 10 H 3.875447 3.454996 2.864189 2.273439 0.000000 11 H 3.454996 3.875447 2.273439 2.864189 1.746512 12 H 3.949034 3.949034 4.208293 4.208293 2.461043 13 H 3.004805 2.430518 3.869771 3.449830 2.525236 14 H 2.430518 3.004805 3.449830 3.869771 3.076696 11 12 13 14 11 H 0.000000 12 H 2.461043 0.000000 13 H 3.076696 1.766752 0.000000 14 H 2.525236 1.766752 1.768808 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0138831 5.1959827 3.9818627 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9861941889 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.23D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.005167 0.000000 -0.002374 Rot= 1.000000 0.000000 0.000205 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448916460 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129151 0.000000000 0.000307117 2 6 0.000109160 0.000000000 -0.001144937 3 6 -0.001415214 0.000000000 0.005381836 4 6 0.003494754 0.000000000 -0.003425217 5 1 -0.000361967 0.000000000 0.000115695 6 1 -0.000520170 -0.000022279 0.000657653 7 1 -0.000520170 0.000022279 0.000657653 8 1 -0.000105576 -0.000071719 -0.001271727 9 1 -0.000105576 0.000071719 -0.001271727 10 1 -0.000176085 -0.000010614 0.000038008 11 1 -0.000176084 0.000010614 0.000038008 12 1 -0.000050751 0.000000000 -0.000107385 13 1 -0.000021585 -0.000045083 0.000012511 14 1 -0.000021585 0.000045083 0.000012511 ------------------------------------------------------------------- Cartesian Forces: Max 0.005381836 RMS 0.001207610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902080 RMS 0.000482953 Search for a local minimum. Step number 9 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.23D-04 DEPred=-3.46D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 4.0363D+00 1.9488D-01 Trust test= 9.33D-01 RLast= 6.50D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01333 0.03085 0.03712 Eigenvalues --- 0.04728 0.05243 0.05338 0.05501 0.05548 Eigenvalues --- 0.07110 0.09178 0.11305 0.12727 0.13715 Eigenvalues --- 0.15996 0.16000 0.16000 0.16071 0.16199 Eigenvalues --- 0.20410 0.23916 0.27609 0.29383 0.31041 Eigenvalues --- 0.33689 0.33737 0.33737 0.33780 0.34004 Eigenvalues --- 0.34004 0.34007 0.34087 0.34157 0.34801 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15680383D-04 EMin= 3.43376329D-03 Quartic linear search produced a step of -0.06713. Iteration 1 RMS(Cart)= 0.00321275 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90153 -0.00021 0.00018 -0.00092 -0.00074 2.90078 R2 2.07139 0.00008 0.00002 0.00017 0.00020 2.07159 R3 2.07076 -0.00005 0.00004 -0.00036 -0.00031 2.07044 R4 2.07076 -0.00005 0.00004 -0.00036 -0.00031 2.07044 R5 2.94841 0.00072 0.00022 0.00260 0.00282 2.95124 R6 2.07325 0.00009 0.00002 0.00026 0.00028 2.07352 R7 2.07325 0.00009 0.00002 0.00026 0.00028 2.07352 R8 2.88697 0.00290 0.00243 0.01284 0.01527 2.90225 R9 2.07684 -0.00072 0.00067 -0.00443 -0.00377 2.07308 R10 2.07684 -0.00072 0.00067 -0.00443 -0.00377 2.07308 R11 2.07282 -0.00027 -0.00018 -0.00031 -0.00049 2.07233 R12 2.07244 -0.00035 0.00029 -0.00161 -0.00132 2.07112 R13 2.07244 -0.00035 0.00029 -0.00161 -0.00132 2.07112 A1 1.92251 0.00012 0.00033 -0.00016 0.00017 1.92269 A2 1.95480 -0.00001 -0.00013 0.00034 0.00021 1.95501 A3 1.95480 -0.00001 -0.00013 0.00034 0.00021 1.95501 A4 1.87481 -0.00005 -0.00002 -0.00029 -0.00031 1.87451 A5 1.87481 -0.00005 -0.00002 -0.00029 -0.00031 1.87451 A6 1.87840 -0.00001 -0.00004 0.00001 -0.00003 1.87837 A7 2.03459 0.00033 0.00006 0.00405 0.00411 2.03870 A8 1.88734 -0.00013 -0.00029 -0.00057 -0.00085 1.88649 A9 1.88734 -0.00013 -0.00029 -0.00057 -0.00085 1.88649 A10 1.90190 -0.00004 0.00025 -0.00077 -0.00052 1.90138 A11 1.90190 -0.00004 0.00025 -0.00077 -0.00052 1.90138 A12 1.84117 -0.00003 -0.00001 -0.00196 -0.00196 1.83921 A13 2.04568 -0.00058 -0.00086 -0.00269 -0.00358 2.04210 A14 1.90117 0.00016 0.00112 -0.00012 0.00097 1.90214 A15 1.90117 0.00016 0.00112 -0.00012 0.00097 1.90214 A16 1.88972 -0.00005 -0.00023 -0.00628 -0.00652 1.88320 A17 1.88972 -0.00005 -0.00023 -0.00628 -0.00652 1.88320 A18 1.82359 0.00047 -0.00098 0.01806 0.01709 1.84068 A19 1.92418 -0.00003 -0.00083 0.00119 0.00035 1.92453 A20 1.96311 -0.00082 0.00093 -0.00717 -0.00625 1.95687 A21 1.96311 -0.00082 0.00093 -0.00717 -0.00625 1.95687 A22 1.86924 0.00047 -0.00039 0.00436 0.00397 1.87321 A23 1.86924 0.00047 -0.00039 0.00436 0.00397 1.87321 A24 1.86988 0.00088 -0.00037 0.00556 0.00517 1.87505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99282 0.00008 0.00014 0.00142 0.00157 -0.99125 D3 0.99282 -0.00008 -0.00014 -0.00142 -0.00157 0.99125 D4 -1.05618 0.00001 0.00012 -0.00025 -0.00013 -1.05631 D5 1.09259 0.00009 0.00026 0.00117 0.00144 1.09403 D6 3.07824 -0.00007 -0.00003 -0.00168 -0.00170 3.07653 D7 1.05618 -0.00001 -0.00012 0.00025 0.00013 1.05631 D8 -3.07824 0.00007 0.00003 0.00168 0.00170 -3.07653 D9 -1.09259 -0.00009 -0.00026 -0.00117 -0.00144 -1.09403 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.15200 0.00036 0.00002 0.01059 0.01062 -2.14138 D12 2.15200 -0.00036 -0.00002 -0.01059 -0.01062 2.14138 D13 -2.14122 -0.00003 0.00013 -0.00157 -0.00144 -2.14266 D14 1.98997 0.00033 0.00015 0.00902 0.00918 1.99915 D15 0.01078 -0.00040 0.00011 -0.01216 -0.01206 -0.00128 D16 2.14122 0.00003 -0.00013 0.00157 0.00144 2.14266 D17 -0.01078 0.00040 -0.00011 0.01216 0.01206 0.00128 D18 -1.98997 -0.00033 -0.00015 -0.00902 -0.00918 -1.99915 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05665 0.00003 -0.00046 0.00162 0.00116 -1.05549 D21 1.05665 -0.00003 0.00046 -0.00162 -0.00116 1.05549 D22 -0.98377 -0.00025 0.00068 -0.00740 -0.00671 -0.99048 D23 1.10117 -0.00022 0.00022 -0.00578 -0.00555 1.09563 D24 -3.06871 -0.00028 0.00113 -0.00902 -0.00787 -3.07658 D25 0.98377 0.00025 -0.00068 0.00740 0.00671 0.99048 D26 3.06871 0.00028 -0.00113 0.00902 0.00787 3.07658 D27 -1.10117 0.00022 -0.00022 0.00578 0.00555 -1.09563 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.010083 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-5.947675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103476 0.000000 -0.106459 2 6 0 0.086967 0.000000 1.416709 3 6 0 1.557447 0.000000 1.942709 4 6 0 2.674911 0.000000 0.889159 5 1 0 3.657017 0.000000 1.377082 6 1 0 2.631954 -0.883471 0.241994 7 1 0 2.631954 0.883471 0.241994 8 1 0 1.704766 -0.873021 2.590471 9 1 0 1.704766 0.873021 2.590471 10 1 0 -0.437566 0.872721 1.825617 11 1 0 -0.437566 -0.872721 1.825617 12 1 0 -1.171465 0.000000 -0.353713 13 1 0 0.341550 0.884260 -0.575973 14 1 0 0.341550 -0.884260 -0.575973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535028 0.000000 3 C 2.637756 1.561727 0.000000 4 C 2.951388 2.641168 1.535804 0.000000 5 H 4.042548 3.570270 2.174425 1.096632 0.000000 6 H 2.895603 2.938952 2.197161 1.095988 1.766267 7 H 2.895603 2.938952 2.197161 1.095988 1.766267 8 H 3.362341 2.181091 1.097025 2.144251 2.458813 9 H 3.362341 2.181091 1.097025 2.144251 2.458813 10 H 2.146201 1.097261 2.180695 3.365429 4.210515 11 H 2.146201 1.097261 2.180695 3.365429 4.210515 12 H 1.096237 2.172106 3.566583 4.042194 5.129316 13 H 1.095631 2.194883 2.933272 2.893631 3.948247 14 H 1.095631 2.194883 2.933272 2.893631 3.948247 6 7 8 9 10 6 H 0.000000 7 H 1.766943 0.000000 8 H 2.524902 3.075758 0.000000 9 H 3.075758 2.524902 1.746042 0.000000 10 H 3.874794 3.453973 2.867439 2.274773 0.000000 11 H 3.453973 3.874794 2.274773 2.867439 1.745441 12 H 3.949858 3.949858 4.207504 4.207504 2.459619 13 H 3.006641 2.432081 3.869466 3.447442 2.524835 14 H 2.432081 3.006641 3.447442 3.869466 3.075978 11 12 13 14 11 H 0.000000 12 H 2.459619 0.000000 13 H 3.075978 1.766502 0.000000 14 H 2.524835 1.766502 1.768520 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.9887926 5.1805469 3.9710473 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8619267667 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001243 0.000000 0.000892 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.448969244 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091457 0.000000000 0.000167275 2 6 0.000178535 0.000000000 -0.000300025 3 6 0.000786750 0.000000000 -0.000356351 4 6 -0.000206144 0.000000000 -0.000647715 5 1 -0.000381184 0.000000000 0.000140351 6 1 -0.000093689 -0.000065935 0.000168105 7 1 -0.000093689 0.000065935 0.000168105 8 1 -0.000167229 -0.000040506 0.000331177 9 1 -0.000167229 0.000040506 0.000331177 10 1 -0.000025434 0.000023181 0.000054964 11 1 -0.000025434 -0.000023181 0.000054964 12 1 -0.000001244 0.000000000 -0.000014476 13 1 0.000052266 0.000047892 -0.000048775 14 1 0.000052266 -0.000047892 -0.000048775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786750 RMS 0.000213586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960551 RMS 0.000196833 Search for a local minimum. Step number 10 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.28D-05 DEPred=-5.95D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 4.0363D+00 1.2753D-01 Trust test= 8.87D-01 RLast= 4.25D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00343 0.00343 0.01338 0.03099 0.04045 Eigenvalues --- 0.04730 0.05321 0.05347 0.05524 0.05546 Eigenvalues --- 0.06986 0.09256 0.11297 0.12377 0.12715 Eigenvalues --- 0.15989 0.16000 0.16000 0.16091 0.16415 Eigenvalues --- 0.20909 0.24606 0.27526 0.29348 0.32929 Eigenvalues --- 0.33600 0.33737 0.33737 0.33784 0.34004 Eigenvalues --- 0.34004 0.34045 0.34113 0.34439 0.35343 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.48207653D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90245 0.09755 Iteration 1 RMS(Cart)= 0.00333969 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90078 -0.00009 0.00007 -0.00042 -0.00035 2.90044 R2 2.07159 0.00001 -0.00002 0.00007 0.00005 2.07164 R3 2.07044 0.00008 0.00003 0.00011 0.00014 2.07059 R4 2.07044 0.00008 0.00003 0.00011 0.00014 2.07059 R5 2.95124 -0.00026 -0.00028 0.00021 -0.00006 2.95117 R6 2.07352 0.00005 -0.00003 0.00021 0.00018 2.07370 R7 2.07352 0.00005 -0.00003 0.00021 0.00018 2.07370 R8 2.90225 -0.00043 -0.00149 -0.00024 -0.00173 2.90052 R9 2.07308 0.00020 0.00037 -0.00004 0.00033 2.07340 R10 2.07308 0.00020 0.00037 -0.00004 0.00033 2.07340 R11 2.07233 -0.00028 0.00005 -0.00088 -0.00084 2.07150 R12 2.07112 -0.00004 0.00013 -0.00057 -0.00044 2.07068 R13 2.07112 -0.00004 0.00013 -0.00057 -0.00044 2.07068 A1 1.92269 0.00001 -0.00002 0.00019 0.00018 1.92286 A2 1.95501 0.00001 -0.00002 0.00009 0.00007 1.95507 A3 1.95501 0.00001 -0.00002 0.00009 0.00007 1.95507 A4 1.87451 0.00000 0.00003 -0.00009 -0.00006 1.87445 A5 1.87451 0.00000 0.00003 -0.00009 -0.00006 1.87445 A6 1.87837 -0.00002 0.00000 -0.00022 -0.00021 1.87816 A7 2.03870 -0.00033 -0.00040 -0.00018 -0.00058 2.03813 A8 1.88649 0.00013 0.00008 0.00018 0.00026 1.88675 A9 1.88649 0.00013 0.00008 0.00018 0.00026 1.88675 A10 1.90138 0.00008 0.00005 0.00025 0.00031 1.90168 A11 1.90138 0.00008 0.00005 0.00025 0.00031 1.90168 A12 1.83921 -0.00006 0.00019 -0.00076 -0.00057 1.83864 A13 2.04210 -0.00096 0.00035 -0.00454 -0.00419 2.03792 A14 1.90214 0.00016 -0.00009 -0.00086 -0.00095 1.90120 A15 1.90214 0.00016 -0.00009 -0.00086 -0.00095 1.90120 A16 1.88320 0.00047 0.00064 0.00337 0.00400 1.88721 A17 1.88320 0.00047 0.00064 0.00337 0.00400 1.88721 A18 1.84068 -0.00024 -0.00167 -0.00002 -0.00170 1.83898 A19 1.92453 -0.00036 -0.00003 -0.00230 -0.00234 1.92219 A20 1.95687 -0.00013 0.00061 -0.00214 -0.00153 1.95534 A21 1.95687 -0.00013 0.00061 -0.00214 -0.00153 1.95534 A22 1.87321 0.00022 -0.00039 0.00173 0.00134 1.87455 A23 1.87321 0.00022 -0.00039 0.00173 0.00134 1.87455 A24 1.87505 0.00023 -0.00050 0.00356 0.00306 1.87811 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99125 -0.00003 -0.00015 0.00036 0.00020 -0.99105 D3 0.99125 0.00003 0.00015 -0.00036 -0.00020 0.99105 D4 -1.05631 0.00001 0.00001 0.00008 0.00009 -1.05622 D5 1.09403 -0.00002 -0.00014 0.00043 0.00029 1.09432 D6 3.07653 0.00004 0.00017 -0.00028 -0.00011 3.07642 D7 1.05631 -0.00001 -0.00001 -0.00008 -0.00009 1.05622 D8 -3.07653 -0.00004 -0.00017 0.00028 0.00011 -3.07642 D9 -1.09403 0.00002 0.00014 -0.00043 -0.00029 -1.09432 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14138 -0.00006 -0.00104 -0.00048 -0.00151 -2.14289 D12 2.14138 0.00006 0.00104 0.00048 0.00151 2.14289 D13 -2.14266 0.00001 0.00014 -0.00032 -0.00018 -2.14284 D14 1.99915 -0.00005 -0.00090 -0.00079 -0.00169 1.99746 D15 -0.00128 0.00006 0.00118 0.00016 0.00134 0.00006 D16 2.14266 -0.00001 -0.00014 0.00032 0.00018 2.14284 D17 0.00128 -0.00006 -0.00118 -0.00016 -0.00134 -0.00006 D18 -1.99915 0.00005 0.00090 0.00079 0.00169 -1.99746 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05549 -0.00005 -0.00011 -0.00078 -0.00089 -1.05638 D21 1.05549 0.00005 0.00011 0.00078 0.00089 1.05638 D22 -0.99048 -0.00009 0.00065 -0.00165 -0.00100 -0.99147 D23 1.09563 -0.00014 0.00054 -0.00242 -0.00189 1.09374 D24 -3.07658 -0.00004 0.00077 -0.00087 -0.00011 -3.07669 D25 0.99048 0.00009 -0.00065 0.00165 0.00100 0.99147 D26 3.07658 0.00004 -0.00077 0.00087 0.00011 3.07669 D27 -1.09563 0.00014 -0.00054 0.00242 0.00189 -1.09374 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.011981 0.001800 NO RMS Displacement 0.003337 0.001200 NO Predicted change in Energy=-6.650777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100107 0.000000 -0.106162 2 6 0 0.088567 0.000000 1.417042 3 6 0 1.558719 0.000000 1.943866 4 6 0 2.671699 0.000000 0.886912 5 1 0 3.654030 0.000000 1.373384 6 1 0 2.625614 -0.884275 0.241455 7 1 0 2.625614 0.884275 0.241455 8 1 0 1.704262 -0.872593 2.592898 9 1 0 1.704262 0.872593 2.592898 10 1 0 -0.436574 0.872606 1.825670 11 1 0 -0.436574 -0.872606 1.825670 12 1 0 -1.167794 0.000000 -0.354835 13 1 0 0.345546 0.884253 -0.575273 14 1 0 0.345546 -0.884253 -0.575273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534845 0.000000 3 C 2.637105 1.561694 0.000000 4 C 2.944335 2.636970 1.534887 0.000000 5 H 4.035171 3.565730 2.171585 1.096189 0.000000 6 H 2.886578 2.932670 2.195088 1.095756 1.766592 7 H 2.886578 2.932670 2.195088 1.095756 1.766592 8 H 3.361858 2.180487 1.097198 2.146565 2.459721 9 H 3.361858 2.180487 1.097198 2.146565 2.459721 10 H 2.146305 1.097356 2.180964 3.362152 4.207023 11 H 2.146305 1.097356 2.180964 3.362152 4.207023 12 H 1.096264 2.172095 3.566217 4.035300 5.122181 13 H 1.095707 2.194826 2.932534 2.886326 3.940208 14 H 1.095707 2.194826 2.932534 2.886326 3.940208 6 7 8 9 10 6 H 0.000000 7 H 1.768551 0.000000 8 H 2.525531 3.076484 0.000000 9 H 3.076484 2.525531 1.745186 0.000000 10 H 3.869542 3.447733 2.866624 2.274162 0.000000 11 H 3.447733 3.869542 2.274162 2.866624 1.745211 12 H 3.940488 3.940488 4.207048 4.207048 2.459823 13 H 2.998907 2.421932 3.869098 3.447253 2.525148 14 H 2.421932 2.998907 3.447253 3.869098 3.076165 11 12 13 14 11 H 0.000000 12 H 2.459823 0.000000 13 H 3.076165 1.766549 0.000000 14 H 2.525148 1.766549 1.768505 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.9746284 5.1985892 3.9801344 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9306648816 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000588 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.448974491 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009178 0.000000000 0.000027805 2 6 -0.000116846 0.000000000 -0.000021771 3 6 -0.000182082 0.000000000 -0.000115432 4 6 -0.000005023 0.000000000 0.000155650 5 1 0.000051226 0.000000000 -0.000029222 6 1 0.000048407 0.000003746 -0.000026807 7 1 0.000048407 -0.000003746 -0.000026807 8 1 0.000085974 -0.000076172 0.000052376 9 1 0.000085974 0.000076172 0.000052376 10 1 -0.000007139 0.000011354 -0.000002961 11 1 -0.000007139 -0.000011354 -0.000002961 12 1 0.000012796 0.000000000 0.000000476 13 1 -0.000002688 0.000006624 -0.000031361 14 1 -0.000002688 -0.000006624 -0.000031361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182082 RMS 0.000055598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191529 RMS 0.000049189 Search for a local minimum. Step number 11 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -5.25D-06 DEPred=-6.65D-06 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 4.0363D+00 3.1155D-02 Trust test= 7.89D-01 RLast= 1.04D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00343 0.00343 0.01342 0.03107 0.04076 Eigenvalues --- 0.04730 0.05302 0.05352 0.05545 0.05548 Eigenvalues --- 0.07642 0.09252 0.11280 0.12702 0.12796 Eigenvalues --- 0.15986 0.16000 0.16000 0.16112 0.16411 Eigenvalues --- 0.21149 0.25391 0.27712 0.29339 0.33360 Eigenvalues --- 0.33605 0.33737 0.33737 0.33783 0.34004 Eigenvalues --- 0.34004 0.34095 0.34126 0.34854 0.36320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.14831046D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81003 0.17047 0.01950 Iteration 1 RMS(Cart)= 0.00071982 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90044 0.00002 0.00008 -0.00001 0.00007 2.90050 R2 2.07164 -0.00001 -0.00001 -0.00002 -0.00003 2.07161 R3 2.07059 0.00001 -0.00002 0.00007 0.00005 2.07064 R4 2.07059 0.00001 -0.00002 0.00007 0.00005 2.07064 R5 2.95117 0.00015 -0.00004 0.00019 0.00015 2.95132 R6 2.07370 0.00001 -0.00004 0.00006 0.00002 2.07372 R7 2.07370 0.00001 -0.00004 0.00006 0.00002 2.07372 R8 2.90052 0.00007 0.00003 0.00018 0.00021 2.90073 R9 2.07340 0.00010 0.00001 0.00030 0.00031 2.07372 R10 2.07340 0.00010 0.00001 0.00030 0.00031 2.07372 R11 2.07150 0.00003 0.00017 -0.00009 0.00008 2.07158 R12 2.07068 0.00001 0.00011 -0.00001 0.00009 2.07077 R13 2.07068 0.00001 0.00011 -0.00001 0.00009 2.07077 A1 1.92286 -0.00002 -0.00004 -0.00015 -0.00019 1.92268 A2 1.95507 0.00003 -0.00002 0.00020 0.00019 1.95526 A3 1.95507 0.00003 -0.00002 0.00020 0.00019 1.95526 A4 1.87445 -0.00001 0.00002 -0.00010 -0.00008 1.87437 A5 1.87445 -0.00001 0.00002 -0.00010 -0.00008 1.87437 A6 1.87816 -0.00003 0.00004 -0.00008 -0.00004 1.87812 A7 2.03813 0.00009 0.00003 0.00007 0.00010 2.03823 A8 1.88675 -0.00003 -0.00003 0.00004 0.00000 1.88675 A9 1.88675 -0.00003 -0.00003 0.00004 0.00000 1.88675 A10 1.90168 -0.00003 -0.00005 -0.00004 -0.00009 1.90159 A11 1.90168 -0.00003 -0.00005 -0.00004 -0.00009 1.90159 A12 1.83864 0.00001 0.00015 -0.00007 0.00008 1.83872 A13 2.03792 0.00019 0.00086 -0.00009 0.00078 2.03869 A14 1.90120 -0.00001 0.00016 0.00026 0.00042 1.90162 A15 1.90120 -0.00001 0.00016 0.00026 0.00042 1.90162 A16 1.88721 -0.00011 -0.00063 -0.00012 -0.00076 1.88645 A17 1.88721 -0.00011 -0.00063 -0.00012 -0.00076 1.88645 A18 1.83898 0.00002 -0.00001 -0.00020 -0.00021 1.83877 A19 1.92219 0.00006 0.00044 -0.00022 0.00022 1.92240 A20 1.95534 0.00005 0.00041 0.00004 0.00045 1.95579 A21 1.95534 0.00005 0.00041 0.00004 0.00045 1.95579 A22 1.87455 -0.00006 -0.00033 -0.00005 -0.00038 1.87417 A23 1.87455 -0.00006 -0.00033 -0.00005 -0.00038 1.87417 A24 1.87811 -0.00005 -0.00068 0.00024 -0.00045 1.87766 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99105 0.00001 -0.00007 0.00002 -0.00005 -0.99110 D3 0.99105 -0.00001 0.00007 -0.00002 0.00005 0.99110 D4 -1.05622 -0.00001 -0.00001 -0.00009 -0.00011 -1.05633 D5 1.09432 0.00000 -0.00008 -0.00007 -0.00015 1.09417 D6 3.07642 -0.00001 0.00005 -0.00011 -0.00006 3.07636 D7 1.05622 0.00001 0.00001 0.00009 0.00011 1.05633 D8 -3.07642 0.00001 -0.00005 0.00011 0.00006 -3.07636 D9 -1.09432 0.00000 0.00008 0.00007 0.00015 -1.09417 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14289 0.00001 0.00008 0.00002 0.00010 -2.14280 D12 2.14289 -0.00001 -0.00008 -0.00002 -0.00010 2.14280 D13 -2.14284 -0.00001 0.00006 -0.00006 0.00000 -2.14284 D14 1.99746 0.00000 0.00014 -0.00005 0.00010 1.99755 D15 0.00006 -0.00002 -0.00002 -0.00008 -0.00010 -0.00004 D16 2.14284 0.00001 -0.00006 0.00006 0.00000 2.14284 D17 -0.00006 0.00002 0.00002 0.00008 0.00010 0.00004 D18 -1.99746 0.00000 -0.00014 0.00005 -0.00010 -1.99755 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05638 0.00000 0.00015 -0.00018 -0.00004 -1.05641 D21 1.05638 0.00000 -0.00015 0.00018 0.00004 1.05641 D22 -0.99147 0.00004 0.00032 0.00018 0.00050 -0.99097 D23 1.09374 0.00004 0.00047 0.00000 0.00046 1.09421 D24 -3.07669 0.00004 0.00017 0.00036 0.00054 -3.07615 D25 0.99147 -0.00004 -0.00032 -0.00018 -0.00050 0.99097 D26 3.07669 -0.00004 -0.00017 -0.00036 -0.00054 3.07615 D27 -1.09374 -0.00004 -0.00047 0.00000 -0.00046 -1.09421 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002653 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.539069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100799 0.000000 -0.106288 2 6 0 0.088205 0.000000 1.416910 3 6 0 1.558491 0.000000 1.943595 4 6 0 2.672255 0.000000 0.887305 5 1 0 3.654406 0.000000 1.374240 6 1 0 2.627017 -0.884171 0.241562 7 1 0 2.627017 0.884171 0.241562 8 1 0 1.704594 -0.872654 2.592699 9 1 0 1.704594 0.872654 2.592699 10 1 0 -0.436811 0.872642 1.825652 11 1 0 -0.436811 -0.872642 1.825652 12 1 0 -1.168570 0.000000 -0.354527 13 1 0 0.344610 0.884260 -0.575677 14 1 0 0.344610 -0.884260 -0.575677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534880 0.000000 3 C 2.637284 1.561774 0.000000 4 C 2.945685 2.637763 1.534998 0.000000 5 H 4.036525 3.566456 2.171872 1.096233 0.000000 6 H 2.888553 2.934071 2.195547 1.095806 1.766422 7 H 2.888553 2.934071 2.195547 1.095806 1.766422 8 H 3.362365 2.180989 1.097363 2.146220 2.459255 9 H 3.362365 2.180989 1.097363 2.146220 2.459255 10 H 2.146346 1.097367 2.180973 3.362780 4.207533 11 H 2.146346 1.097367 2.180973 3.362780 4.207533 12 H 1.096247 2.171975 3.566263 4.036593 5.123450 13 H 1.095734 2.195009 2.932943 2.887934 3.941934 14 H 1.095734 2.195009 2.932943 2.887934 3.941934 6 7 8 9 10 6 H 0.000000 7 H 1.768342 0.000000 8 H 2.525637 3.076548 0.000000 9 H 3.076548 2.525637 1.745308 0.000000 10 H 3.870759 3.449133 2.867060 2.274637 0.000000 11 H 3.449133 3.870759 2.274637 2.867060 1.745283 12 H 3.942533 3.942533 4.207462 4.207462 2.459707 13 H 3.000768 2.424306 3.869743 3.447941 2.525299 14 H 2.424306 3.000768 3.447941 3.869743 3.076314 11 12 13 14 11 H 0.000000 12 H 2.459707 0.000000 13 H 3.076314 1.766505 0.000000 14 H 2.525299 1.766505 1.768521 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 11.9769339 5.1948741 3.9782106 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9138450534 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.25D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000152 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.448974848 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008825 0.000000000 0.000022946 2 6 -0.000017310 0.000000000 -0.000027017 3 6 0.000004267 0.000000000 -0.000003193 4 6 -0.000005686 0.000000000 0.000006760 5 1 0.000003544 0.000000000 0.000007922 6 1 0.000001733 -0.000000789 0.000007411 7 1 0.000001733 0.000000789 0.000007411 8 1 -0.000002259 -0.000001786 0.000005138 9 1 -0.000002259 0.000001786 0.000005138 10 1 -0.000001829 0.000000270 -0.000005857 11 1 -0.000001829 -0.000000270 -0.000005857 12 1 -0.000000051 0.000000000 -0.000010091 13 1 0.000005560 -0.000000861 -0.000005356 14 1 0.000005560 0.000000861 -0.000005356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027017 RMS 0.000007400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018501 RMS 0.000003401 Search for a local minimum. Step number 12 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.57D-07 DEPred=-3.54D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.28D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00343 0.00343 0.01341 0.03105 0.04083 Eigenvalues --- 0.04729 0.05296 0.05353 0.05545 0.05545 Eigenvalues --- 0.07636 0.09278 0.11284 0.12704 0.12826 Eigenvalues --- 0.15848 0.16000 0.16000 0.16155 0.16422 Eigenvalues --- 0.21219 0.25565 0.27744 0.29246 0.33328 Eigenvalues --- 0.33567 0.33737 0.33737 0.33783 0.33941 Eigenvalues --- 0.34004 0.34004 0.34177 0.34823 0.35725 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03560 -0.02888 -0.00620 -0.00051 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90050 -0.00002 0.00000 -0.00007 -0.00007 2.90044 R2 2.07161 0.00000 0.00000 0.00002 0.00001 2.07162 R3 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 R4 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 R5 2.95132 0.00001 0.00001 0.00004 0.00005 2.95137 R6 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R7 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R8 2.90073 -0.00001 0.00000 -0.00002 -0.00002 2.90070 R9 2.07372 0.00000 0.00001 0.00000 0.00001 2.07373 R10 2.07372 0.00000 0.00001 0.00000 0.00001 2.07373 R11 2.07158 0.00000 0.00000 0.00002 0.00001 2.07159 R12 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R13 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 A1 1.92268 0.00000 -0.00001 0.00002 0.00001 1.92269 A2 1.95526 0.00000 0.00001 0.00001 0.00002 1.95528 A3 1.95526 0.00000 0.00001 0.00001 0.00002 1.95528 A4 1.87437 0.00000 0.00000 -0.00001 -0.00001 1.87436 A5 1.87437 0.00000 0.00000 -0.00001 -0.00001 1.87436 A6 1.87812 0.00000 0.00000 -0.00003 -0.00003 1.87809 A7 2.03823 0.00000 0.00000 0.00000 0.00000 2.03823 A8 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A9 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A10 1.90159 0.00000 0.00000 0.00000 -0.00001 1.90159 A11 1.90159 0.00000 0.00000 0.00000 -0.00001 1.90159 A12 1.83872 0.00000 0.00000 0.00002 0.00001 1.83873 A13 2.03869 0.00000 0.00000 -0.00001 -0.00001 2.03868 A14 1.90162 0.00000 0.00001 0.00001 0.00002 1.90163 A15 1.90162 0.00000 0.00001 0.00001 0.00002 1.90163 A16 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 A17 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 A18 1.83877 0.00000 -0.00001 0.00000 -0.00001 1.83875 A19 1.92240 0.00000 -0.00001 0.00004 0.00003 1.92244 A20 1.95579 0.00000 0.00000 -0.00002 -0.00001 1.95578 A21 1.95579 0.00000 0.00000 -0.00002 -0.00001 1.95578 A22 1.87417 0.00000 0.00000 -0.00001 -0.00001 1.87416 A23 1.87417 0.00000 0.00000 -0.00001 -0.00001 1.87416 A24 1.87766 0.00000 0.00001 0.00001 0.00001 1.87768 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99110 0.00000 0.00000 -0.00001 -0.00001 -0.99110 D3 0.99110 0.00000 0.00000 0.00001 0.00001 0.99110 D4 -1.05633 0.00000 0.00000 0.00001 0.00001 -1.05632 D5 1.09417 0.00000 0.00000 0.00000 0.00000 1.09417 D6 3.07636 0.00000 0.00000 0.00002 0.00001 3.07638 D7 1.05633 0.00000 0.00000 -0.00001 -0.00001 1.05632 D8 -3.07636 0.00000 0.00000 -0.00002 -0.00001 -3.07638 D9 -1.09417 0.00000 0.00000 0.00000 0.00000 -1.09417 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14280 0.00000 0.00000 0.00000 0.00000 -2.14279 D12 2.14280 0.00000 0.00000 0.00000 0.00000 2.14279 D13 -2.14284 0.00000 0.00000 0.00001 0.00001 -2.14283 D14 1.99755 0.00000 0.00000 0.00001 0.00001 1.99756 D15 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 D16 2.14284 0.00000 0.00000 -0.00001 -0.00001 2.14283 D17 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 D18 -1.99755 0.00000 0.00000 -0.00001 -0.00001 -1.99756 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05641 0.00000 -0.00001 0.00001 0.00000 -1.05641 D21 1.05641 0.00000 0.00001 -0.00001 0.00000 1.05641 D22 -0.99097 0.00000 0.00001 0.00000 0.00001 -0.99096 D23 1.09421 0.00000 0.00000 0.00001 0.00001 1.09422 D24 -3.07615 0.00000 0.00001 -0.00001 0.00001 -3.07614 D25 0.99097 0.00000 -0.00001 0.00000 -0.00001 0.99096 D26 3.07615 0.00000 -0.00001 0.00001 -0.00001 3.07614 D27 -1.09421 0.00000 0.00000 -0.00001 -0.00001 -1.09422 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.440371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5618 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1612 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.0282 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.0282 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3934 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3934 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6083 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7818 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.103 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.103 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.9531 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9531 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3509 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8086 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9546 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9546 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.0856 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.0856 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.3536 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1457 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0587 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0587 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.382 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.382 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5822 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7857 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 56.7857 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.5231 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.6912 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.2626 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.5231 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.2626 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.6912 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -122.7731 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.7731 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -122.7755 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 114.4514 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -0.0024 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 122.7755 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 0.0024 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -114.4514 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.528 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.528 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -56.7786 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.6934 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -176.2505 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 56.7786 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 176.2505 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.6934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824438 RMS(Int)= 0.00637355 Iteration 2 RMS(Cart)= 0.00004476 RMS(Int)= 0.00637347 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637347 Iteration 1 RMS(Cart)= 0.00542921 RMS(Int)= 0.00419717 Iteration 2 RMS(Cart)= 0.00357550 RMS(Int)= 0.00464515 Iteration 3 RMS(Cart)= 0.00235471 RMS(Int)= 0.00533972 Iteration 4 RMS(Cart)= 0.00155075 RMS(Int)= 0.00591239 Iteration 5 RMS(Cart)= 0.00102129 RMS(Int)= 0.00632564 Iteration 6 RMS(Cart)= 0.00067261 RMS(Int)= 0.00661041 Iteration 7 RMS(Cart)= 0.00044298 RMS(Int)= 0.00680270 Iteration 8 RMS(Cart)= 0.00029174 RMS(Int)= 0.00693122 Iteration 9 RMS(Cart)= 0.00019214 RMS(Int)= 0.00701662 Iteration 10 RMS(Cart)= 0.00012654 RMS(Int)= 0.00707319 Iteration 11 RMS(Cart)= 0.00008334 RMS(Int)= 0.00711058 Iteration 12 RMS(Cart)= 0.00005489 RMS(Int)= 0.00713527 Iteration 13 RMS(Cart)= 0.00003615 RMS(Int)= 0.00715155 Iteration 14 RMS(Cart)= 0.00002381 RMS(Int)= 0.00716228 Iteration 15 RMS(Cart)= 0.00001568 RMS(Int)= 0.00716936 Iteration 16 RMS(Cart)= 0.00001033 RMS(Int)= 0.00717402 Iteration 17 RMS(Cart)= 0.00000680 RMS(Int)= 0.00717709 Iteration 18 RMS(Cart)= 0.00000448 RMS(Int)= 0.00717911 Iteration 19 RMS(Cart)= 0.00000295 RMS(Int)= 0.00718044 Iteration 20 RMS(Cart)= 0.00000194 RMS(Int)= 0.00718132 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718190 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.00718228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101070 -0.014590 -0.106198 2 6 0 0.088426 0.015088 1.416641 3 6 0 1.558480 -0.015081 1.943258 4 6 0 2.672414 0.014587 0.887543 5 1 0 3.654504 0.002453 1.374478 6 1 0 2.628187 -0.851906 0.218139 7 1 0 2.626356 0.915856 0.265884 8 1 0 1.687729 -0.894520 2.586789 9 1 0 1.721253 0.850556 2.597803 10 1 0 -0.420015 0.894514 1.831782 11 1 0 -0.452905 -0.850544 1.818994 12 1 0 -1.168800 -0.002471 -0.354376 13 1 0 0.358581 0.851987 -0.594541 14 1 0 0.329670 -0.915929 -0.556491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534871 0.000000 3 C 2.637115 1.561824 0.000000 4 C 2.946283 2.637601 1.535012 0.000000 5 H 4.036957 3.566349 2.171896 1.096245 0.000000 6 H 2.873175 2.939127 2.195582 1.095841 1.766458 7 H 2.905689 2.928603 2.195583 1.095841 1.766458 8 H 3.350561 2.180459 1.097384 2.164144 2.478398 9 H 3.373568 2.181576 1.097384 2.128037 2.439931 10 H 2.164247 1.097381 2.180420 3.350966 4.196022 11 H 2.128138 1.097381 2.181539 3.373970 4.218531 12 H 1.096261 2.171965 3.566138 4.037026 5.123790 13 H 1.095771 2.195049 2.938024 2.872565 3.932156 14 H 1.095771 2.195049 2.927498 2.905089 3.953047 6 7 8 9 10 6 H 0.000000 7 H 1.768408 0.000000 8 H 2.548878 3.089512 0.000000 9 H 3.063283 2.502263 1.745433 0.000000 10 H 3.865923 3.425328 2.865879 2.274587 0.000000 11 H 3.472156 3.874812 2.274590 2.868318 1.745415 12 H 3.932737 3.953639 4.195947 4.218462 2.478820 13 H 2.952085 2.426358 3.864943 3.471014 2.548542 14 H 2.426382 3.050657 3.424178 3.873828 3.089269 11 12 13 14 11 H 0.000000 12 H 2.440342 0.000000 13 H 3.063050 1.766542 0.000000 14 H 2.501924 1.766542 1.768562 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9796983 5.1932638 3.9783194 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9122864463 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000031 -0.003867 -0.000078 Rot= 1.000000 0.000258 0.000000 -0.000717 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448790847 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065913 0.002809551 -0.000099527 2 6 -0.000016369 -0.003584766 0.000042698 3 6 -0.000026828 0.003574532 0.000055701 4 6 0.000024409 -0.002818736 -0.000123865 5 1 -0.000001501 -0.000017549 0.000000413 6 1 0.000325848 0.000080275 -0.000269374 7 1 -0.000337801 0.000034844 0.000303737 8 1 0.001516044 -0.000352329 -0.001352939 9 1 -0.001547723 -0.000363853 0.001405055 10 1 -0.000316273 0.000357019 -0.002009241 11 1 0.000297753 0.000367805 0.002049032 12 1 0.000009337 0.000016264 -0.000014373 13 1 -0.000059085 -0.000073544 -0.000429384 14 1 0.000066275 -0.000029512 0.000442066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584766 RMS 0.001192560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000287 RMS 0.000723954 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00343 0.00343 0.01341 0.03101 0.04086 Eigenvalues --- 0.04732 0.05295 0.05353 0.05545 0.05545 Eigenvalues --- 0.07635 0.09273 0.11286 0.12703 0.12827 Eigenvalues --- 0.15848 0.16000 0.16000 0.16155 0.16422 Eigenvalues --- 0.21218 0.25563 0.27744 0.29246 0.33327 Eigenvalues --- 0.33567 0.33737 0.33737 0.33783 0.33941 Eigenvalues --- 0.34004 0.34004 0.34177 0.34822 0.35723 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42538902D-04 EMin= 3.43376329D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01688744 RMS(Int)= 0.00023046 Iteration 2 RMS(Cart)= 0.00025286 RMS(Int)= 0.00006662 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006662 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 0.00002 0.00000 0.00012 0.00012 2.90060 R2 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R3 2.07071 0.00010 0.00000 0.00030 0.00030 2.07100 R4 2.07071 -0.00013 0.00000 -0.00040 -0.00040 2.07030 R5 2.95142 -0.00004 0.00000 0.00006 0.00006 2.95148 R6 2.07375 -0.00033 0.00000 -0.00096 -0.00096 2.07279 R7 2.07375 0.00031 0.00000 0.00094 0.00094 2.07469 R8 2.90075 0.00003 0.00000 0.00016 0.00016 2.90091 R9 2.07376 -0.00033 0.00000 -0.00095 -0.00095 2.07281 R10 2.07376 0.00032 0.00000 0.00099 0.00099 2.07475 R11 2.07160 0.00000 0.00000 -0.00001 -0.00001 2.07159 R12 2.07084 0.00009 0.00000 0.00024 0.00024 2.07107 R13 2.07084 -0.00013 0.00000 -0.00040 -0.00040 2.07044 A1 1.92266 0.00001 0.00000 0.00014 0.00013 1.92279 A2 1.95529 0.00076 0.00000 0.00542 0.00542 1.96071 A3 1.95529 -0.00077 0.00000 -0.00552 -0.00552 1.94977 A4 1.87436 -0.00024 0.00000 -0.00009 -0.00010 1.87426 A5 1.87436 0.00024 0.00000 0.00009 0.00008 1.87445 A6 1.87809 0.00000 0.00000 -0.00003 -0.00003 1.87806 A7 2.03798 -0.00004 0.00000 -0.00006 -0.00019 2.03779 A8 1.91095 -0.00189 0.00000 -0.02304 -0.02302 1.88793 A9 1.86254 0.00192 0.00000 0.02353 0.02355 1.88608 A10 1.90077 0.00119 0.00000 0.00073 0.00057 1.90135 A11 1.90228 -0.00115 0.00000 -0.00055 -0.00069 1.90159 A12 1.83889 -0.00004 0.00000 -0.00007 0.00009 1.83898 A13 2.03843 -0.00004 0.00000 0.00006 -0.00007 2.03836 A14 1.90082 0.00120 0.00000 0.00091 0.00076 1.90158 A15 1.90233 -0.00115 0.00000 -0.00057 -0.00072 1.90161 A16 1.91063 -0.00190 0.00000 -0.02307 -0.02305 1.88759 A17 1.86224 0.00193 0.00000 0.02354 0.02356 1.88579 A18 1.83890 -0.00004 0.00000 -0.00038 -0.00022 1.83868 A19 1.92241 0.00001 0.00000 0.00012 0.00011 1.92252 A20 1.95579 0.00075 0.00000 0.00532 0.00532 1.96111 A21 1.95579 -0.00077 0.00000 -0.00561 -0.00561 1.95018 A22 1.87417 -0.00024 0.00000 -0.00008 -0.00009 1.87408 A23 1.87417 0.00024 0.00000 0.00019 0.00018 1.87435 A24 1.87768 0.00001 0.00000 0.00009 0.00009 1.87777 D1 3.12907 -0.00012 0.00000 0.01273 0.01273 -3.14138 D2 -0.98472 -0.00013 0.00000 -0.00595 -0.00585 -0.99057 D3 0.99723 -0.00010 0.00000 -0.00497 -0.00506 0.99218 D4 -1.06885 0.00008 0.00000 0.01623 0.01623 -1.05261 D5 1.10055 0.00006 0.00000 -0.00245 -0.00235 1.09820 D6 3.08250 0.00010 0.00000 -0.00146 -0.00155 3.08095 D7 1.04381 0.00007 0.00000 0.01612 0.01611 1.05992 D8 -3.06998 0.00005 0.00000 -0.00256 -0.00247 -3.07245 D9 -1.08803 0.00009 0.00000 -0.00158 -0.00168 -1.08970 D10 0.06283 -0.00200 0.00000 0.00000 0.00000 0.06283 D11 -2.11170 -0.00042 0.00000 0.03046 0.03048 -2.08122 D12 2.17378 -0.00040 0.00000 0.03073 0.03072 2.20449 D13 -2.11173 -0.00042 0.00000 0.03066 0.03067 -2.08106 D14 1.99693 0.00116 0.00000 0.06112 0.06115 2.05808 D15 -0.00078 0.00118 0.00000 0.06139 0.06139 0.06061 D16 2.17381 -0.00040 0.00000 0.03064 0.03063 2.20444 D17 -0.00071 0.00118 0.00000 0.06111 0.06111 0.06040 D18 -1.99842 0.00121 0.00000 0.06138 0.06135 -1.93708 D19 3.12907 -0.00012 0.00000 0.01193 0.01193 3.14100 D20 -1.06894 0.00007 0.00000 0.01537 0.01537 -1.05358 D21 1.04389 0.00006 0.00000 0.01526 0.01526 1.05915 D22 -0.98457 -0.00013 0.00000 -0.00645 -0.00635 -0.99093 D23 1.10060 0.00006 0.00000 -0.00301 -0.00292 1.09769 D24 -3.06974 0.00005 0.00000 -0.00311 -0.00302 -3.07277 D25 0.99710 -0.00010 0.00000 -0.00584 -0.00593 0.99116 D26 3.08227 0.00009 0.00000 -0.00241 -0.00249 3.07978 D27 -1.08808 0.00009 0.00000 -0.00251 -0.00260 -1.09068 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.050402 0.001800 NO RMS Displacement 0.016888 0.001200 NO Predicted change in Energy=-2.262005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100887 -0.019618 -0.106149 2 6 0 0.088284 0.012349 1.416748 3 6 0 1.558475 -0.012463 1.943353 4 6 0 2.672257 0.019679 0.887427 5 1 0 3.654484 -0.000993 1.373782 6 1 0 2.626105 -0.837791 0.206431 7 1 0 2.627598 0.929153 0.278112 8 1 0 1.700142 -0.906869 2.562319 9 1 0 1.708569 0.837392 2.622044 10 1 0 -0.413927 0.906825 1.805111 11 1 0 -0.458495 -0.837602 1.845642 12 1 0 -1.168322 0.001840 -0.354944 13 1 0 0.368324 0.837554 -0.602288 14 1 0 0.320203 -0.929454 -0.547882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534934 0.000000 3 C 2.637042 1.561855 0.000000 4 C 2.946025 2.637642 1.535097 0.000000 5 H 4.036502 3.566484 2.172048 1.096238 0.000000 6 H 2.864192 2.937370 2.199522 1.095966 1.766494 7 H 2.914181 2.930040 2.191504 1.095628 1.766398 8 H 3.339407 2.180684 1.096883 2.146803 2.460220 9 H 3.384026 2.181458 1.097908 2.146217 2.459193 10 H 2.146906 1.096872 2.180498 3.339717 4.190721 11 H 2.146268 1.097877 2.181416 3.384482 4.223643 12 H 1.096256 2.172110 3.566203 4.036565 5.123276 13 H 1.095928 2.199067 2.935861 2.862914 3.925157 14 H 1.095557 2.191016 2.929239 2.914296 3.958820 6 7 8 9 10 6 H 0.000000 7 H 1.768398 0.000000 8 H 2.532269 3.073882 0.000000 9 H 3.079496 2.519336 1.745304 0.000000 10 H 3.852435 3.403395 2.886545 2.275344 0.000000 11 H 3.493103 3.886199 2.275552 2.846853 1.745467 12 H 3.926551 3.958494 4.190974 4.223400 2.460477 13 H 2.925471 2.426481 3.851167 3.491787 2.532249 14 H 2.427874 3.075833 3.402659 3.885580 3.073669 11 12 13 14 11 H 0.000000 12 H 2.459898 0.000000 13 H 3.079308 1.766601 0.000000 14 H 2.518683 1.766420 1.768500 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9772235 5.1940207 3.9785728 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9116439695 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000037 -0.003793 0.000045 Rot= 1.000000 0.000243 -0.000002 -0.000709 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449030723 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025607 -0.000713725 0.000072749 2 6 0.000135192 0.000563804 -0.000039146 3 6 -0.000056953 -0.000575099 -0.000048268 4 6 -0.000044378 0.000729240 0.000083738 5 1 -0.000004199 0.000033619 0.000013123 6 1 -0.000326573 0.000078087 0.000347770 7 1 0.000314429 0.000112663 -0.000344526 8 1 0.000174696 -0.000414464 0.000012938 9 1 -0.000187740 -0.000400224 -0.000072583 10 1 -0.000176219 0.000403752 -0.000086831 11 1 0.000172185 0.000408966 0.000048452 12 1 0.000001785 -0.000032791 -0.000001713 13 1 0.000047954 -0.000079143 0.000485411 14 1 -0.000024572 -0.000114686 -0.000471113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729240 RMS 0.000287865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725550 RMS 0.000246835 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-04 DEPred=-2.26D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.5033D-01 Trust test= 1.06D+00 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00343 0.01129 0.03107 0.04083 Eigenvalues --- 0.04730 0.05294 0.05349 0.05549 0.05644 Eigenvalues --- 0.07634 0.09274 0.10814 0.12702 0.12826 Eigenvalues --- 0.15848 0.16000 0.16155 0.16422 0.17949 Eigenvalues --- 0.21220 0.25565 0.27746 0.29247 0.33327 Eigenvalues --- 0.33567 0.33737 0.33783 0.33905 0.33941 Eigenvalues --- 0.34004 0.34177 0.34453 0.34823 0.35731 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91726504D-05 EMin= 3.43171308D-03 Quartic linear search produced a step of 0.09140. Iteration 1 RMS(Cart)= 0.00435364 RMS(Int)= 0.00001713 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000998 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90060 -0.00008 0.00001 -0.00027 -0.00026 2.90034 R2 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R3 2.07100 -0.00027 0.00003 -0.00086 -0.00084 2.07017 R4 2.07030 0.00027 -0.00004 0.00089 0.00085 2.07115 R5 2.95148 -0.00012 0.00001 -0.00036 -0.00036 2.95112 R6 2.07279 0.00038 -0.00009 0.00126 0.00117 2.07396 R7 2.07469 -0.00038 0.00009 -0.00127 -0.00118 2.07350 R8 2.90091 -0.00008 0.00001 -0.00027 -0.00025 2.90066 R9 2.07281 0.00037 -0.00009 0.00121 0.00112 2.07393 R10 2.07475 -0.00038 0.00009 -0.00126 -0.00117 2.07358 R11 2.07159 0.00000 0.00000 0.00000 -0.00001 2.07158 R12 2.07107 -0.00026 0.00002 -0.00083 -0.00081 2.07026 R13 2.07044 0.00027 -0.00004 0.00089 0.00086 2.07129 A1 1.92279 0.00000 0.00001 0.00003 0.00004 1.92283 A2 1.96071 -0.00073 0.00050 -0.00574 -0.00524 1.95546 A3 1.94977 0.00070 -0.00050 0.00557 0.00507 1.95484 A4 1.87426 0.00026 -0.00001 0.00051 0.00049 1.87476 A5 1.87445 -0.00024 0.00001 -0.00037 -0.00036 1.87408 A6 1.87806 0.00001 0.00000 0.00002 0.00003 1.87809 A7 2.03779 -0.00002 -0.00002 -0.00003 -0.00007 2.03772 A8 1.88793 0.00006 -0.00210 -0.00275 -0.00485 1.88308 A9 1.88608 -0.00006 0.00215 0.00262 0.00477 1.89086 A10 1.90135 0.00007 0.00005 -0.00103 -0.00100 1.90035 A11 1.90159 -0.00004 -0.00006 0.00123 0.00115 1.90273 A12 1.83898 -0.00001 0.00001 -0.00006 -0.00003 1.83895 A13 2.03836 -0.00004 -0.00001 -0.00014 -0.00017 2.03819 A14 1.90158 0.00008 0.00007 -0.00101 -0.00096 1.90062 A15 1.90161 -0.00005 -0.00007 0.00111 0.00102 1.90263 A16 1.88759 0.00006 -0.00211 -0.00279 -0.00489 1.88270 A17 1.88579 -0.00005 0.00215 0.00267 0.00483 1.89062 A18 1.83868 0.00000 -0.00002 0.00019 0.00019 1.83888 A19 1.92252 0.00000 0.00001 0.00003 0.00003 1.92255 A20 1.96111 -0.00071 0.00049 -0.00565 -0.00517 1.95594 A21 1.95018 0.00070 -0.00051 0.00563 0.00512 1.95530 A22 1.87408 0.00025 -0.00001 0.00040 0.00039 1.87446 A23 1.87435 -0.00023 0.00002 -0.00033 -0.00032 1.87402 A24 1.87777 0.00000 0.00001 -0.00006 -0.00004 1.87773 D1 -3.14138 0.00002 0.00116 0.00609 0.00726 -3.13413 D2 -0.99057 0.00015 -0.00054 0.00246 0.00194 -0.98863 D3 0.99218 0.00015 -0.00046 0.00234 0.00186 0.99404 D4 -1.05261 -0.00013 0.00148 0.00299 0.00448 -1.04814 D5 1.09820 0.00000 -0.00021 -0.00064 -0.00084 1.09736 D6 3.08095 -0.00001 -0.00014 -0.00077 -0.00092 3.08003 D7 1.05992 -0.00013 0.00147 0.00294 0.00441 1.06433 D8 -3.07245 0.00000 -0.00023 -0.00069 -0.00091 -3.07336 D9 -1.08970 -0.00001 -0.00015 -0.00082 -0.00099 -1.09069 D10 0.06283 0.00040 0.00000 0.00000 0.00000 0.06283 D11 -2.08122 0.00029 0.00279 0.00467 0.00745 -2.07376 D12 2.20449 0.00027 0.00281 0.00438 0.00719 2.21168 D13 -2.08106 0.00028 0.00280 0.00454 0.00734 -2.07371 D14 2.05808 0.00016 0.00559 0.00920 0.01480 2.07288 D15 0.06061 0.00015 0.00561 0.00892 0.01453 0.07514 D16 2.20444 0.00027 0.00280 0.00450 0.00729 2.21174 D17 0.06040 0.00016 0.00559 0.00916 0.01475 0.07514 D18 -1.93708 0.00014 0.00561 0.00888 0.01448 -1.92259 D19 3.14100 0.00002 0.00109 0.00463 0.00572 -3.13647 D20 -1.05358 -0.00014 0.00140 0.00145 0.00286 -1.05072 D21 1.05915 -0.00014 0.00139 0.00140 0.00279 1.06195 D22 -0.99093 0.00014 -0.00058 0.00091 0.00034 -0.99059 D23 1.09769 -0.00001 -0.00027 -0.00228 -0.00253 1.09516 D24 -3.07277 -0.00002 -0.00028 -0.00233 -0.00259 -3.07536 D25 0.99116 0.00015 -0.00054 0.00108 0.00052 0.99169 D26 3.07978 0.00000 -0.00023 -0.00211 -0.00234 3.07743 D27 -1.09068 -0.00001 -0.00024 -0.00216 -0.00241 -1.09309 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.011147 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-1.630587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100590 -0.022805 -0.105915 2 6 0 0.088353 0.010537 1.416841 3 6 0 1.558400 -0.010830 1.943438 4 6 0 2.671867 0.022993 0.887427 5 1 0 3.654193 -0.001174 1.373414 6 1 0 2.621190 -0.835114 0.208249 7 1 0 2.631366 0.931940 0.276223 8 1 0 1.703200 -0.909265 2.556868 9 1 0 1.705538 0.834731 2.627122 10 1 0 -0.412868 0.908902 1.799212 11 1 0 -0.459412 -0.835146 1.851277 12 1 0 -1.167831 0.003696 -0.355055 13 1 0 0.372292 0.834300 -0.597690 14 1 0 0.317110 -0.932766 -0.551707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534796 0.000000 3 C 2.636710 1.561665 0.000000 4 C 2.945394 2.637230 1.534964 0.000000 5 H 4.035750 3.566124 2.171951 1.096235 0.000000 6 H 2.857732 2.931055 2.195415 1.095535 1.766397 7 H 2.919101 2.935457 2.195376 1.096082 1.766551 8 H 3.336148 2.180237 1.097475 2.143468 2.455925 9 H 3.386290 2.181597 1.097291 2.149244 2.463286 10 H 2.143620 1.097492 2.180047 3.336432 4.189335 11 H 2.149244 1.097251 2.181640 3.386786 4.224407 12 H 1.096256 2.172018 3.565897 4.035768 5.122455 13 H 1.095485 2.194890 2.928895 2.855143 3.918436 14 H 1.096007 2.194842 2.935390 2.920524 3.963594 6 7 8 9 10 6 H 0.000000 7 H 1.768390 0.000000 8 H 2.522740 3.074552 0.000000 9 H 3.078595 2.528503 1.745413 0.000000 10 H 3.844250 3.404025 2.890938 2.275650 0.000000 11 H 3.491368 3.893108 2.276015 2.842083 1.745445 12 H 3.921428 3.961571 4.189943 4.223772 2.455654 13 H 2.914451 2.424185 3.842210 3.489550 2.523327 14 H 2.428138 3.085186 3.403680 3.893165 3.074318 11 12 13 14 11 H 0.000000 12 H 2.464430 0.000000 13 H 3.078346 1.766565 0.000000 14 H 2.527221 1.766546 1.768525 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9779871 5.1958573 3.9797862 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9238957489 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000026 -0.002421 0.000114 Rot= 1.000000 0.000146 0.000000 -0.000459 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449049358 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036014 -0.001017538 0.000024631 2 6 0.000097423 0.001688756 -0.000024470 3 6 -0.000054216 -0.001691776 -0.000059896 4 6 0.000002175 0.001036049 0.000050707 5 1 -0.000000852 0.000035587 0.000010030 6 1 -0.000080676 -0.000037373 0.000024455 7 1 0.000090118 -0.000036718 -0.000020768 8 1 0.000018175 -0.000060258 0.000025442 9 1 -0.000033986 -0.000052952 -0.000015945 10 1 -0.000045810 0.000050488 0.000008356 11 1 0.000026247 0.000045571 -0.000002168 12 1 0.000004893 -0.000032672 -0.000005580 13 1 0.000055069 0.000036065 0.000072543 14 1 -0.000042543 0.000036771 -0.000087336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691776 RMS 0.000433740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781321 RMS 0.000173811 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.86D-05 DEPred=-1.63D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 4.0363D+00 1.1467D-01 Trust test= 1.14D+00 RLast= 3.82D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00343 0.00343 0.01128 0.03108 0.04084 Eigenvalues --- 0.04730 0.05297 0.05354 0.05544 0.05600 Eigenvalues --- 0.07634 0.09275 0.10492 0.12701 0.12826 Eigenvalues --- 0.15848 0.16000 0.16155 0.16412 0.16469 Eigenvalues --- 0.21220 0.25569 0.27746 0.29252 0.33326 Eigenvalues --- 0.33567 0.33737 0.33762 0.33786 0.33941 Eigenvalues --- 0.34004 0.34177 0.34495 0.34823 0.35737 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.34761173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16834 -0.16834 Iteration 1 RMS(Cart)= 0.00068797 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90034 0.00001 -0.00004 0.00006 0.00002 2.90036 R2 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07162 R3 2.07017 0.00001 -0.00014 0.00019 0.00005 2.07021 R4 2.07115 -0.00001 0.00014 -0.00018 -0.00004 2.07112 R5 2.95112 -0.00004 -0.00006 -0.00012 -0.00018 2.95094 R6 2.07396 0.00007 0.00020 0.00003 0.00023 2.07419 R7 2.07350 -0.00005 -0.00020 0.00003 -0.00017 2.07333 R8 2.90066 0.00000 -0.00004 0.00004 -0.00001 2.90065 R9 2.07393 0.00006 0.00019 0.00004 0.00023 2.07415 R10 2.07358 -0.00005 -0.00020 0.00002 -0.00018 2.07340 R11 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R12 2.07026 0.00002 -0.00014 0.00021 0.00007 2.07033 R13 2.07129 -0.00002 0.00014 -0.00021 -0.00007 2.07123 A1 1.92283 0.00000 0.00001 -0.00002 -0.00001 1.92281 A2 1.95546 -0.00016 -0.00088 -0.00033 -0.00121 1.95425 A3 1.95484 0.00017 0.00085 0.00041 0.00126 1.95610 A4 1.87476 0.00007 0.00008 0.00024 0.00032 1.87508 A5 1.87408 -0.00007 -0.00006 -0.00027 -0.00033 1.87375 A6 1.87809 0.00000 0.00001 -0.00003 -0.00003 1.87807 A7 2.03772 0.00003 -0.00001 0.00016 0.00015 2.03787 A8 1.88308 0.00028 -0.00082 0.00022 -0.00059 1.88249 A9 1.89086 -0.00029 0.00080 -0.00020 0.00061 1.89146 A10 1.90035 0.00000 -0.00017 0.00018 0.00001 1.90036 A11 1.90273 -0.00001 0.00019 -0.00027 -0.00008 1.90265 A12 1.83895 0.00000 0.00000 -0.00013 -0.00013 1.83882 A13 2.03819 0.00002 -0.00003 0.00015 0.00012 2.03831 A14 1.90062 0.00000 -0.00016 0.00017 0.00000 1.90062 A15 1.90263 -0.00001 0.00017 -0.00027 -0.00010 1.90254 A16 1.88270 0.00028 -0.00082 0.00022 -0.00060 1.88210 A17 1.89062 -0.00029 0.00081 -0.00019 0.00062 1.89124 A18 1.83888 0.00000 0.00003 -0.00010 -0.00006 1.83882 A19 1.92255 0.00000 0.00001 -0.00004 -0.00004 1.92252 A20 1.95594 -0.00016 -0.00087 -0.00035 -0.00122 1.95472 A21 1.95530 0.00017 0.00086 0.00040 0.00126 1.95656 A22 1.87446 0.00007 0.00007 0.00024 0.00030 1.87477 A23 1.87402 -0.00007 -0.00005 -0.00026 -0.00032 1.87371 A24 1.87773 0.00000 -0.00001 0.00002 0.00001 1.87774 D1 -3.13413 -0.00015 0.00122 -0.00049 0.00073 -3.13340 D2 -0.98863 0.00010 0.00033 0.00005 0.00037 -0.98826 D3 0.99404 0.00009 0.00031 -0.00009 0.00023 0.99426 D4 -1.04814 -0.00017 0.00075 -0.00042 0.00033 -1.04780 D5 1.09736 0.00008 -0.00014 0.00012 -0.00002 1.09734 D6 3.08003 0.00007 -0.00015 -0.00002 -0.00017 3.07986 D7 1.06433 -0.00017 0.00074 -0.00041 0.00033 1.06466 D8 -3.07336 0.00008 -0.00015 0.00013 -0.00002 -3.07338 D9 -1.09069 0.00007 -0.00017 0.00000 -0.00017 -1.09086 D10 0.06283 0.00078 0.00000 0.00000 0.00000 0.06283 D11 -2.07376 0.00039 0.00125 -0.00054 0.00072 -2.07305 D12 2.21168 0.00040 0.00121 -0.00037 0.00084 2.21253 D13 -2.07371 0.00039 0.00124 -0.00056 0.00067 -2.07304 D14 2.07288 -0.00001 0.00249 -0.00110 0.00139 2.07427 D15 0.07514 0.00000 0.00245 -0.00093 0.00151 0.07665 D16 2.21174 0.00040 0.00123 -0.00037 0.00086 2.21260 D17 0.07514 0.00000 0.00248 -0.00090 0.00158 0.07672 D18 -1.92259 0.00001 0.00244 -0.00074 0.00170 -1.92089 D19 -3.13647 -0.00015 0.00096 -0.00060 0.00037 -3.13610 D20 -1.05072 -0.00017 0.00048 -0.00055 -0.00007 -1.05079 D21 1.06195 -0.00017 0.00047 -0.00050 -0.00003 1.06192 D22 -0.99059 0.00009 0.00006 -0.00009 -0.00004 -0.99062 D23 1.09516 0.00007 -0.00043 -0.00005 -0.00047 1.09468 D24 -3.07536 0.00007 -0.00044 0.00000 -0.00043 -3.07579 D25 0.99169 0.00009 0.00009 -0.00019 -0.00010 0.99158 D26 3.07743 0.00007 -0.00039 -0.00015 -0.00054 3.07689 D27 -1.09309 0.00007 -0.00041 -0.00009 -0.00050 -1.09359 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-5.529209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100722 -0.023199 -0.105946 2 6 0 0.088435 0.010299 1.416789 3 6 0 1.558393 -0.010624 1.943361 4 6 0 2.671978 0.023425 0.887487 5 1 0 3.654230 -0.000819 1.373618 6 1 0 2.620586 -0.835267 0.209044 7 1 0 2.632393 0.931841 0.275499 8 1 0 1.703667 -0.909453 2.556318 9 1 0 1.704935 0.834484 2.627583 10 1 0 -0.412896 0.909005 1.798564 11 1 0 -0.459223 -0.834946 1.851981 12 1 0 -1.167984 0.003745 -0.354938 13 1 0 0.372560 0.834293 -0.596713 14 1 0 0.316457 -0.932784 -0.552941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534804 0.000000 3 C 2.636756 1.561568 0.000000 4 C 2.945666 2.637239 1.534960 0.000000 5 H 4.035998 3.566074 2.171920 1.096235 0.000000 6 H 2.857305 2.930089 2.194572 1.095572 1.766623 7 H 2.920192 2.936581 2.196243 1.096046 1.766316 8 H 3.336003 2.180240 1.097594 2.143102 2.455421 9 H 3.386473 2.181371 1.097198 2.149633 2.463718 10 H 2.143273 1.097614 2.180061 3.336280 4.189257 11 H 2.149636 1.097160 2.181428 3.386955 4.224345 12 H 1.096253 2.172014 3.565882 4.036003 5.122663 13 H 1.095509 2.194056 2.927809 2.854415 3.917777 14 H 1.095987 2.195731 2.936717 2.921925 3.964962 6 7 8 9 10 6 H 0.000000 7 H 1.768397 0.000000 8 H 2.521099 3.074904 0.000000 9 H 3.078282 2.530209 1.745393 0.000000 10 H 3.843315 3.405001 2.891508 2.275530 0.000000 11 H 3.490626 3.894216 2.275902 2.841150 1.745383 12 H 3.921133 3.962534 4.189955 4.223650 2.455040 13 H 2.913812 2.424276 3.841107 3.488740 2.521879 14 H 2.428815 3.086535 3.404759 3.894463 3.074690 11 12 13 14 11 H 0.000000 12 H 2.465002 0.000000 13 H 3.078039 1.766788 0.000000 14 H 2.528814 1.766312 1.768510 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9789046 5.1953132 3.9795594 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9230820372 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000013 -0.000300 -0.000026 Rot= 1.000000 0.000017 -0.000001 -0.000059 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449049918 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021952 -0.000925673 0.000023277 2 6 0.000043319 0.001744727 -0.000023628 3 6 -0.000023022 -0.001749636 -0.000034319 4 6 -0.000000110 0.000930931 0.000045926 5 1 -0.000000301 0.000002400 0.000006965 6 1 0.000000170 0.000000203 -0.000000217 7 1 0.000004557 0.000000348 0.000005146 8 1 -0.000006133 0.000002238 -0.000005054 9 1 -0.000000460 0.000000115 0.000005691 10 1 -0.000002801 -0.000008329 -0.000002882 11 1 -0.000010812 -0.000010118 -0.000008211 12 1 0.000004842 0.000000283 -0.000006049 13 1 0.000007781 0.000006855 0.000001078 14 1 0.000004924 0.000005656 -0.000007724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749636 RMS 0.000431965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815010 RMS 0.000174364 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.60D-07 DEPred=-5.53D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.74D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00343 0.00343 0.01104 0.03107 0.04084 Eigenvalues --- 0.04728 0.05298 0.05354 0.05544 0.05602 Eigenvalues --- 0.07634 0.09275 0.10643 0.12702 0.12826 Eigenvalues --- 0.15617 0.15856 0.16001 0.16161 0.16426 Eigenvalues --- 0.21220 0.25562 0.27747 0.29260 0.33327 Eigenvalues --- 0.33564 0.33737 0.33771 0.33939 0.33949 Eigenvalues --- 0.34004 0.34177 0.34772 0.34824 0.35740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.27333841D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04399 -0.05105 0.00705 Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90036 0.00000 0.00000 -0.00002 -0.00001 2.90035 R2 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R3 2.07021 0.00000 0.00001 0.00000 0.00001 2.07022 R4 2.07112 0.00000 -0.00001 0.00000 0.00000 2.07111 R5 2.95094 0.00000 -0.00001 -0.00001 -0.00002 2.95092 R6 2.07419 0.00000 0.00000 -0.00002 -0.00001 2.07417 R7 2.07333 0.00001 0.00000 0.00003 0.00003 2.07336 R8 2.90065 0.00000 0.00000 -0.00001 -0.00001 2.90065 R9 2.07415 -0.00001 0.00000 -0.00003 -0.00003 2.07413 R10 2.07340 0.00000 0.00000 0.00002 0.00002 2.07342 R11 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R12 2.07033 0.00000 0.00001 0.00001 0.00002 2.07035 R13 2.07123 0.00000 -0.00001 0.00001 0.00000 2.07122 A1 1.92281 0.00000 0.00000 0.00000 -0.00001 1.92281 A2 1.95425 0.00000 -0.00002 -0.00002 -0.00003 1.95422 A3 1.95610 0.00001 0.00002 0.00001 0.00003 1.95613 A4 1.87508 0.00000 0.00001 0.00001 0.00002 1.87509 A5 1.87375 0.00000 -0.00001 0.00001 0.00000 1.87375 A6 1.87807 0.00000 0.00000 -0.00001 -0.00001 1.87806 A7 2.03787 0.00000 0.00001 -0.00001 0.00000 2.03787 A8 1.88249 0.00031 0.00001 0.00000 0.00001 1.88249 A9 1.89146 -0.00032 -0.00001 -0.00004 -0.00005 1.89142 A10 1.90036 -0.00001 0.00001 0.00001 0.00001 1.90038 A11 1.90265 0.00001 -0.00001 0.00005 0.00003 1.90269 A12 1.83882 0.00000 -0.00001 -0.00001 -0.00001 1.83881 A13 2.03831 0.00000 0.00001 -0.00001 -0.00001 2.03830 A14 1.90062 -0.00001 0.00001 0.00000 0.00001 1.90063 A15 1.90254 0.00001 -0.00001 0.00005 0.00003 1.90257 A16 1.88210 0.00032 0.00001 0.00000 0.00001 1.88210 A17 1.89124 -0.00032 -0.00001 -0.00004 -0.00004 1.89120 A18 1.83882 0.00000 0.00000 0.00001 0.00001 1.83882 A19 1.92252 0.00000 0.00000 0.00002 0.00002 1.92254 A20 1.95472 0.00000 -0.00002 -0.00001 -0.00003 1.95469 A21 1.95656 0.00001 0.00002 0.00003 0.00005 1.95661 A22 1.87477 0.00000 0.00001 -0.00001 0.00001 1.87477 A23 1.87371 0.00000 -0.00001 0.00000 -0.00001 1.87369 A24 1.87774 0.00000 0.00000 -0.00003 -0.00003 1.87771 D1 -3.13340 -0.00016 -0.00002 -0.00004 -0.00006 -3.13346 D2 -0.98826 0.00008 0.00000 -0.00004 -0.00003 -0.98829 D3 0.99426 0.00008 0.00000 -0.00007 -0.00007 0.99419 D4 -1.04780 -0.00016 -0.00002 -0.00004 -0.00006 -1.04786 D5 1.09734 0.00008 0.00000 -0.00004 -0.00004 1.09730 D6 3.07986 0.00008 0.00000 -0.00007 -0.00007 3.07979 D7 1.06466 -0.00016 -0.00002 -0.00005 -0.00007 1.06459 D8 -3.07338 0.00008 0.00001 -0.00005 -0.00005 -3.07343 D9 -1.09086 0.00008 0.00000 -0.00008 -0.00008 -1.09094 D10 0.06283 0.00082 0.00000 0.00000 0.00000 0.06283 D11 -2.07305 0.00040 -0.00002 0.00002 -0.00001 -2.07305 D12 2.21253 0.00040 -0.00001 -0.00002 -0.00003 2.21249 D13 -2.07304 0.00040 -0.00002 0.00000 -0.00002 -2.07306 D14 2.07427 -0.00001 -0.00004 0.00001 -0.00003 2.07424 D15 0.07665 -0.00001 -0.00004 -0.00002 -0.00006 0.07660 D16 2.21260 0.00040 -0.00001 -0.00002 -0.00003 2.21257 D17 0.07672 -0.00001 -0.00003 0.00000 -0.00004 0.07669 D18 -1.92089 -0.00001 -0.00003 -0.00004 -0.00007 -1.92096 D19 -3.13610 -0.00016 -0.00002 -0.00002 -0.00004 -3.13614 D20 -1.05079 -0.00016 -0.00002 -0.00002 -0.00004 -1.05083 D21 1.06192 -0.00016 -0.00002 -0.00005 -0.00007 1.06185 D22 -0.99062 0.00008 0.00000 -0.00003 -0.00003 -0.99066 D23 1.09468 0.00008 0.00000 -0.00003 -0.00003 1.09465 D24 -3.07579 0.00008 0.00000 -0.00006 -0.00006 -3.07585 D25 0.99158 0.00008 -0.00001 -0.00004 -0.00005 0.99154 D26 3.07689 0.00008 -0.00001 -0.00004 -0.00004 3.07685 D27 -1.09359 0.00008 0.00000 -0.00007 -0.00007 -1.09366 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.432118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,14) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5616 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,7) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1691 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9705 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.0763 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.434 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.358 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6053 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7615 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.8585 -DE/DX = 0.0003 ! ! A9 A(1,2,11) 108.373 -DE/DX = -0.0003 ! ! A10 A(3,2,10) 108.8828 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.014 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3568 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7863 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8977 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0074 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.8361 -DE/DX = 0.0003 ! ! A17 A(4,3,9) 108.3601 -DE/DX = -0.0003 ! ! A18 A(8,3,9) 105.3565 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.152 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9972 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1028 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4163 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3554 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5866 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.5305 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) -56.623 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 56.9671 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -60.0347 -DE/DX = -0.0002 ! ! D5 D(13,1,2,10) 62.8727 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.4628 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 61.0006 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) -176.0919 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -62.5018 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 3.5999 -DE/DX = 0.0008 ! ! D11 D(1,2,3,8) -118.7768 -DE/DX = 0.0004 ! ! D12 D(1,2,3,9) 126.7684 -DE/DX = 0.0004 ! ! D13 D(10,2,3,4) -118.7765 -DE/DX = 0.0004 ! ! D14 D(10,2,3,8) 118.8468 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 4.3919 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 126.7726 -DE/DX = 0.0004 ! ! D17 D(11,2,3,8) 4.3959 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -110.0589 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6853 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -60.2059 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 60.8433 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -56.7585 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 62.7208 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -176.2299 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.8135 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.2929 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -62.6579 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825052 RMS(Int)= 0.00637367 Iteration 2 RMS(Cart)= 0.00004472 RMS(Int)= 0.00637360 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637360 Iteration 1 RMS(Cart)= 0.00543389 RMS(Int)= 0.00419714 Iteration 2 RMS(Cart)= 0.00357882 RMS(Int)= 0.00464514 Iteration 3 RMS(Cart)= 0.00235695 RMS(Int)= 0.00533970 Iteration 4 RMS(Cart)= 0.00155222 RMS(Int)= 0.00591234 Iteration 5 RMS(Cart)= 0.00102225 RMS(Int)= 0.00632556 Iteration 6 RMS(Cart)= 0.00067322 RMS(Int)= 0.00661029 Iteration 7 RMS(Cart)= 0.00044337 RMS(Int)= 0.00680254 Iteration 8 RMS(Cart)= 0.00029199 RMS(Int)= 0.00693103 Iteration 9 RMS(Cart)= 0.00019230 RMS(Int)= 0.00701642 Iteration 10 RMS(Cart)= 0.00012664 RMS(Int)= 0.00707297 Iteration 11 RMS(Cart)= 0.00008340 RMS(Int)= 0.00711035 Iteration 12 RMS(Cart)= 0.00005493 RMS(Int)= 0.00713502 Iteration 13 RMS(Cart)= 0.00003617 RMS(Int)= 0.00715130 Iteration 14 RMS(Cart)= 0.00002382 RMS(Int)= 0.00716203 Iteration 15 RMS(Cart)= 0.00001569 RMS(Int)= 0.00716910 Iteration 16 RMS(Cart)= 0.00001033 RMS(Int)= 0.00717376 Iteration 17 RMS(Cart)= 0.00000680 RMS(Int)= 0.00717682 Iteration 18 RMS(Cart)= 0.00000448 RMS(Int)= 0.00717885 Iteration 19 RMS(Cart)= 0.00000295 RMS(Int)= 0.00718018 Iteration 20 RMS(Cart)= 0.00000194 RMS(Int)= 0.00718105 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718163 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.00718201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102161 -0.037779 -0.105821 2 6 0 0.089177 0.025365 1.415719 3 6 0 1.558497 -0.025679 1.942063 4 6 0 2.673012 0.038003 0.888510 5 1 0 3.654853 0.001704 1.374735 6 1 0 2.623145 -0.802186 0.187104 7 1 0 2.633030 0.962547 0.301134 8 1 0 1.686492 -0.930998 2.549295 9 1 0 1.721264 0.812192 2.631534 10 1 0 -0.395188 0.930549 1.804055 11 1 0 -0.474357 -0.812644 1.844664 12 1 0 -1.169127 0.001185 -0.354510 13 1 0 0.384489 0.801189 -0.615268 14 1 0 0.299684 -0.963449 -0.533509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534823 0.000000 3 C 2.636619 1.561584 0.000000 4 C 2.948902 2.637103 1.534983 0.000000 5 H 4.038411 3.565990 2.171939 1.096241 0.000000 6 H 2.845596 2.935188 2.194611 1.095616 1.766671 7 H 2.940669 2.931177 2.196329 1.096080 1.766342 8 H 3.323667 2.179688 1.097596 2.161109 2.474666 9 H 3.397123 2.181974 1.097220 2.131507 2.444422 10 H 2.161285 1.097621 2.179519 3.323960 4.177308 11 H 2.131511 1.097188 2.182039 3.397611 4.234899 12 H 1.096258 2.172010 3.565796 4.038376 5.124556 13 H 1.095551 2.194088 2.932907 2.842734 3.910827 14 H 1.096021 2.195804 2.931293 2.942402 3.978703 6 7 8 9 10 6 H 0.000000 7 H 1.768441 0.000000 8 H 2.544377 3.087989 0.000000 9 H 3.065100 2.506928 1.745475 0.000000 10 H 3.837608 3.380814 2.890352 2.275544 0.000000 11 H 3.513137 3.897389 2.275913 2.842535 1.745462 12 H 3.914087 3.976240 4.177991 4.234212 2.474288 13 H 2.868134 2.433467 3.835381 3.511240 2.545144 14 H 2.437983 3.138565 3.380528 3.897600 3.087763 11 12 13 14 11 H 0.000000 12 H 2.445688 0.000000 13 H 3.064856 1.766840 0.000000 14 H 2.505511 1.766342 1.768566 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9910246 5.1870362 3.9784926 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9089184009 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000128 -0.003852 -0.000341 Rot= 1.000000 0.000257 0.000001 -0.000715 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449014199 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151719 0.001899365 -0.000096843 2 6 -0.000001659 -0.001859768 0.000132374 3 6 -0.000090174 0.001846626 0.000123191 4 6 -0.000039658 -0.001900212 -0.000195610 5 1 -0.000002681 -0.000015568 0.000000172 6 1 0.000301200 0.000078697 -0.000272057 7 1 -0.000363603 0.000039565 0.000295817 8 1 0.001508020 -0.000316450 -0.001378240 9 1 -0.001554751 -0.000403261 0.001374028 10 1 -0.000293204 0.000313299 -0.002022204 11 1 0.000320997 0.000399647 0.002025740 12 1 0.000009611 0.000017325 -0.000013444 13 1 -0.000041647 -0.000067086 -0.000415833 14 1 0.000095831 -0.000032179 0.000442910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025740 RMS 0.000877771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698341 RMS 0.000640768 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00343 0.00343 0.01104 0.03105 0.04086 Eigenvalues --- 0.04730 0.05298 0.05354 0.05544 0.05602 Eigenvalues --- 0.07634 0.09278 0.10638 0.12700 0.12826 Eigenvalues --- 0.15618 0.15858 0.16001 0.16161 0.16426 Eigenvalues --- 0.21218 0.25566 0.27746 0.29260 0.33327 Eigenvalues --- 0.33564 0.33737 0.33771 0.33939 0.33949 Eigenvalues --- 0.34004 0.34177 0.34771 0.34824 0.35741 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96112994D-04 EMin= 3.43246088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01933218 RMS(Int)= 0.00032373 Iteration 2 RMS(Cart)= 0.00037285 RMS(Int)= 0.00009501 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009501 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90040 -0.00003 0.00000 -0.00029 -0.00029 2.90011 R2 2.07163 0.00000 0.00000 -0.00004 -0.00004 2.07159 R3 2.07029 0.00012 0.00000 -0.00027 -0.00027 2.07002 R4 2.07118 -0.00011 0.00000 0.00032 0.00032 2.07150 R5 2.95097 -0.00022 0.00000 -0.00092 -0.00092 2.95005 R6 2.07420 -0.00033 0.00000 0.00026 0.00026 2.07446 R7 2.07339 0.00032 0.00000 -0.00010 -0.00010 2.07329 R8 2.90070 -0.00002 0.00000 -0.00017 -0.00017 2.90053 R9 2.07416 -0.00033 0.00000 0.00014 0.00014 2.07430 R10 2.07345 0.00033 0.00000 -0.00014 -0.00014 2.07331 R11 2.07160 0.00000 0.00000 -0.00001 -0.00001 2.07158 R12 2.07041 0.00010 0.00000 -0.00026 -0.00026 2.07015 R13 2.07129 -0.00011 0.00000 0.00027 0.00027 2.07157 A1 1.92278 0.00003 0.00000 0.00026 0.00026 1.92304 A2 1.95423 0.00073 0.00000 -0.00108 -0.00108 1.95315 A3 1.95614 -0.00078 0.00000 0.00061 0.00061 1.95675 A4 1.87510 -0.00023 0.00000 0.00091 0.00091 1.87601 A5 1.87375 0.00025 0.00000 -0.00056 -0.00056 1.87319 A6 1.87806 0.00001 0.00000 -0.00011 -0.00011 1.87795 A7 2.03767 -0.00028 0.00000 -0.00086 -0.00105 2.03662 A8 1.90673 -0.00151 0.00000 -0.02725 -0.02724 1.87949 A9 1.86723 0.00168 0.00000 0.02779 0.02782 1.89505 A10 1.89961 0.00125 0.00000 0.00049 0.00026 1.89987 A11 1.90343 -0.00107 0.00000 0.00026 0.00007 1.90349 A12 1.83890 -0.00006 0.00000 0.00014 0.00037 1.83927 A13 2.03810 -0.00030 0.00000 -0.00086 -0.00105 2.03705 A14 1.89986 0.00126 0.00000 0.00075 0.00052 1.90038 A15 1.90331 -0.00108 0.00000 0.00016 -0.00004 1.90327 A16 1.90633 -0.00151 0.00000 -0.02735 -0.02734 1.87899 A17 1.86701 0.00170 0.00000 0.02781 0.02784 1.89485 A18 1.83891 -0.00006 0.00000 0.00007 0.00030 1.83921 A19 1.92251 0.00003 0.00000 0.00045 0.00045 1.92296 A20 1.95470 0.00072 0.00000 -0.00115 -0.00115 1.95355 A21 1.95662 -0.00079 0.00000 0.00062 0.00062 1.95724 A22 1.87478 -0.00023 0.00000 0.00073 0.00073 1.87551 A23 1.87369 0.00026 0.00000 -0.00050 -0.00050 1.87320 A24 1.87771 0.00002 0.00000 -0.00014 -0.00014 1.87757 D1 3.13722 -0.00027 0.00000 0.01800 0.01799 -3.12798 D2 -0.98197 -0.00007 0.00000 -0.00496 -0.00483 -0.98679 D3 1.00038 0.00000 0.00000 -0.00374 -0.00387 0.99651 D4 -1.06038 -0.00007 0.00000 0.01862 0.01861 -1.04177 D5 1.10362 0.00013 0.00000 -0.00434 -0.00421 1.09941 D6 3.08597 0.00020 0.00000 -0.00312 -0.00325 3.08272 D7 1.05209 -0.00010 0.00000 0.01814 0.01813 1.07022 D8 -3.06709 0.00010 0.00000 -0.00483 -0.00469 -3.07178 D9 -1.08475 0.00017 0.00000 -0.00361 -0.00373 -1.08848 D10 0.12566 -0.00120 0.00000 0.00000 0.00000 0.12566 D11 -2.04197 0.00000 0.00000 0.03698 0.03700 -2.00497 D12 2.24349 -0.00003 0.00000 0.03641 0.03639 2.27988 D13 -2.04198 0.00000 0.00000 0.03704 0.03706 -2.00491 D14 2.07358 0.00120 0.00000 0.07402 0.07407 2.14765 D15 0.07585 0.00117 0.00000 0.07345 0.07345 0.14930 D16 2.24357 -0.00003 0.00000 0.03647 0.03645 2.28002 D17 0.07594 0.00117 0.00000 0.07345 0.07346 0.14939 D18 -1.92179 0.00114 0.00000 0.07288 0.07284 -1.84895 D19 3.13453 -0.00028 0.00000 0.01591 0.01590 -3.13276 D20 -1.06336 -0.00008 0.00000 0.01639 0.01638 -1.04698 D21 1.04934 -0.00011 0.00000 0.01583 0.01582 1.06516 D22 -0.98433 -0.00007 0.00000 -0.00682 -0.00668 -0.99101 D23 1.10098 0.00013 0.00000 -0.00634 -0.00620 1.09477 D24 -3.06951 0.00010 0.00000 -0.00690 -0.00676 -3.07627 D25 0.99773 0.00000 0.00000 -0.00572 -0.00585 0.99188 D26 3.08303 0.00020 0.00000 -0.00524 -0.00537 3.07766 D27 -1.08746 0.00017 0.00000 -0.00580 -0.00593 -1.09339 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.060549 0.001800 NO RMS Displacement 0.019348 0.001200 NO Predicted change in Energy=-2.560385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100403 -0.045493 -0.104906 2 6 0 0.088967 0.021128 1.416581 3 6 0 1.558055 -0.021719 1.942865 4 6 0 2.671088 0.045918 0.888121 5 1 0 3.653728 -0.000916 1.371810 6 1 0 2.613827 -0.787029 0.178900 7 1 0 2.636024 0.976358 0.309536 8 1 0 1.701893 -0.944254 2.520031 9 1 0 1.705702 0.795841 2.659475 10 1 0 -0.388438 0.943530 1.772015 11 1 0 -0.480161 -0.796742 1.875811 12 1 0 -1.166250 0.006122 -0.355987 13 1 0 0.398692 0.785151 -0.615638 14 1 0 0.290086 -0.977894 -0.528908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534673 0.000000 3 C 2.635225 1.561099 0.000000 4 C 2.945440 2.635760 1.534895 0.000000 5 H 4.034374 3.565111 2.172184 1.096235 0.000000 6 H 2.827979 2.925729 2.193611 1.095479 1.767032 7 H 2.950249 2.936922 2.196802 1.096225 1.766130 8 H 3.308525 2.179701 1.097671 2.140773 2.453153 9 H 3.407588 2.181467 1.097148 2.152220 2.467329 10 H 2.141019 1.097759 2.179387 3.308727 4.170282 11 H 2.152168 1.097137 2.181623 3.408222 4.239858 12 H 1.096237 2.172048 3.564735 4.034173 5.120305 13 H 1.095406 2.193074 2.922516 2.823391 3.893984 14 H 1.096189 2.196229 2.937972 2.953867 3.985135 6 7 8 9 10 6 H 0.000000 7 H 1.768358 0.000000 8 H 2.517388 3.073702 0.000000 9 H 3.079517 2.533831 1.745678 0.000000 10 H 3.813980 3.359656 2.914231 2.279215 0.000000 11 H 3.528791 3.912507 2.279943 2.815749 1.745776 12 H 3.899253 3.980146 4.171444 4.238487 2.451962 13 H 2.830170 2.428612 3.810721 3.526295 2.519036 14 H 2.436636 3.166309 3.360113 3.913552 3.073517 11 12 13 14 11 H 0.000000 12 H 2.469055 0.000000 13 H 3.079300 1.767300 0.000000 14 H 2.531555 1.766099 1.768515 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9835728 5.1966805 3.9834876 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9476009592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000211 -0.005847 0.000601 Rot= 0.999999 0.000366 0.000003 -0.001101 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449269528 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080193 -0.001620850 0.000044883 2 6 0.000229939 0.002983329 -0.000071141 3 6 -0.000097331 -0.002975538 -0.000210539 4 6 0.000016688 0.001607630 0.000056611 5 1 -0.000013771 -0.000016845 0.000018277 6 1 0.000027724 0.000040062 0.000051498 7 1 -0.000020210 0.000048298 0.000000114 8 1 -0.000028076 -0.000093252 0.000014759 9 1 -0.000068834 -0.000055570 0.000039146 10 1 0.000013921 0.000052380 0.000012575 11 1 0.000026647 0.000065901 0.000047736 12 1 0.000002039 0.000021937 -0.000015685 13 1 -0.000041645 -0.000030049 0.000016087 14 1 0.000033103 -0.000027433 -0.000004321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983329 RMS 0.000742148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486047 RMS 0.000319741 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-04 DEPred=-2.56D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.0363D+00 5.3771D-01 Trust test= 9.97D-01 RLast= 1.79D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00344 0.01110 0.03113 0.04085 Eigenvalues --- 0.04731 0.05300 0.05357 0.05543 0.05602 Eigenvalues --- 0.07629 0.09267 0.10651 0.12694 0.12824 Eigenvalues --- 0.15550 0.15859 0.16001 0.16162 0.16427 Eigenvalues --- 0.21219 0.25582 0.27745 0.29260 0.33324 Eigenvalues --- 0.33564 0.33737 0.33772 0.33940 0.33952 Eigenvalues --- 0.34004 0.34177 0.34813 0.34828 0.35735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28469585D-07 EMin= 3.43246550D-03 Quartic linear search produced a step of 0.02781. Iteration 1 RMS(Cart)= 0.00077621 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000276 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90011 0.00003 -0.00001 0.00010 0.00010 2.90021 R2 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R3 2.07002 -0.00005 -0.00001 -0.00017 -0.00018 2.06984 R4 2.07150 0.00004 0.00001 0.00011 0.00012 2.07162 R5 2.95005 -0.00014 -0.00003 -0.00047 -0.00050 2.94955 R6 2.07446 0.00004 0.00001 0.00016 0.00017 2.07464 R7 2.07329 -0.00004 0.00000 -0.00015 -0.00016 2.07313 R8 2.90053 0.00001 0.00000 0.00000 0.00000 2.90053 R9 2.07430 0.00008 0.00000 0.00029 0.00030 2.07460 R10 2.07331 -0.00002 0.00000 -0.00007 -0.00007 2.07324 R11 2.07158 -0.00001 0.00000 -0.00002 -0.00002 2.07156 R12 2.07015 -0.00006 -0.00001 -0.00021 -0.00021 2.06994 R13 2.07157 0.00004 0.00001 0.00011 0.00012 2.07168 A1 1.92304 0.00001 0.00001 0.00007 0.00007 1.92311 A2 1.95315 0.00002 -0.00003 -0.00007 -0.00010 1.95305 A3 1.95675 -0.00003 0.00002 0.00001 0.00002 1.95677 A4 1.87601 -0.00002 0.00003 -0.00021 -0.00018 1.87583 A5 1.87319 0.00001 -0.00002 0.00015 0.00014 1.87333 A6 1.87795 0.00001 0.00000 0.00005 0.00005 1.87800 A7 2.03662 0.00007 -0.00003 0.00041 0.00037 2.03699 A8 1.87949 0.00057 -0.00076 0.00018 -0.00057 1.87891 A9 1.89505 -0.00055 0.00077 0.00024 0.00101 1.89606 A10 1.89987 -0.00006 0.00001 -0.00072 -0.00072 1.89915 A11 1.90349 -0.00003 0.00000 0.00005 0.00004 1.90354 A12 1.83927 0.00000 0.00001 -0.00021 -0.00019 1.83907 A13 2.03705 0.00005 -0.00003 0.00031 0.00027 2.03732 A14 1.90038 -0.00006 0.00001 -0.00079 -0.00078 1.89960 A15 1.90327 -0.00003 0.00000 -0.00002 -0.00003 1.90325 A16 1.87899 0.00058 -0.00076 0.00029 -0.00047 1.87852 A17 1.89485 -0.00054 0.00077 0.00033 0.00111 1.89596 A18 1.83921 0.00000 0.00001 -0.00017 -0.00016 1.83905 A19 1.92296 -0.00002 0.00001 -0.00023 -0.00022 1.92274 A20 1.95355 0.00002 -0.00003 -0.00007 -0.00010 1.95345 A21 1.95724 -0.00003 0.00002 -0.00006 -0.00004 1.95720 A22 1.87551 -0.00001 0.00002 -0.00011 -0.00009 1.87543 A23 1.87320 0.00003 -0.00001 0.00019 0.00017 1.87337 A24 1.87757 0.00002 0.00000 0.00030 0.00030 1.87787 D1 -3.12798 -0.00028 0.00050 -0.00013 0.00037 -3.12761 D2 -0.98679 0.00014 -0.00013 -0.00065 -0.00078 -0.98757 D3 0.99651 0.00016 -0.00011 -0.00069 -0.00080 0.99572 D4 -1.04177 -0.00029 0.00052 -0.00039 0.00013 -1.04164 D5 1.09941 0.00013 -0.00012 -0.00091 -0.00103 1.09839 D6 3.08272 0.00015 -0.00009 -0.00095 -0.00104 3.08168 D7 1.07022 -0.00029 0.00050 -0.00037 0.00013 1.07035 D8 -3.07178 0.00013 -0.00013 -0.00089 -0.00102 -3.07280 D9 -1.08848 0.00015 -0.00010 -0.00093 -0.00103 -1.08951 D10 0.12566 0.00149 0.00000 0.00000 0.00000 0.12566 D11 -2.00497 0.00073 0.00103 0.00003 0.00106 -2.00391 D12 2.27988 0.00077 0.00101 0.00066 0.00168 2.28155 D13 -2.00491 0.00073 0.00103 0.00005 0.00108 -2.00383 D14 2.14765 -0.00003 0.00206 0.00008 0.00214 2.14978 D15 0.14930 0.00001 0.00204 0.00071 0.00275 0.15206 D16 2.28002 0.00077 0.00101 0.00066 0.00167 2.28169 D17 0.14939 0.00001 0.00204 0.00069 0.00273 0.15212 D18 -1.84895 0.00006 0.00203 0.00132 0.00335 -1.84560 D19 -3.13276 -0.00029 0.00044 0.00015 0.00059 -3.13217 D20 -1.04698 -0.00030 0.00046 -0.00018 0.00027 -1.04671 D21 1.06516 -0.00028 0.00044 0.00011 0.00055 1.06571 D22 -0.99101 0.00013 -0.00019 -0.00044 -0.00062 -0.99163 D23 1.09477 0.00012 -0.00017 -0.00077 -0.00094 1.09384 D24 -3.07627 0.00013 -0.00019 -0.00047 -0.00066 -3.07693 D25 0.99188 0.00016 -0.00016 -0.00033 -0.00049 0.99139 D26 3.07766 0.00015 -0.00015 -0.00066 -0.00081 3.07685 D27 -1.09339 0.00016 -0.00016 -0.00036 -0.00053 -1.09392 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-4.602354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100715 -0.045854 -0.105049 2 6 0 0.089223 0.020943 1.416410 3 6 0 1.558078 -0.021510 1.942597 4 6 0 2.671372 0.046246 0.888140 5 1 0 3.653771 -0.000958 1.372257 6 1 0 2.614222 -0.786590 0.178954 7 1 0 2.636567 0.976931 0.309814 8 1 0 1.701650 -0.944827 2.518878 9 1 0 1.705021 0.795092 2.660385 10 1 0 -0.387409 0.944091 1.771226 11 1 0 -0.480151 -0.795886 1.876986 12 1 0 -1.166634 0.005895 -0.355830 13 1 0 0.398115 0.784745 -0.615914 14 1 0 0.289699 -0.978317 -0.529148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534724 0.000000 3 C 2.635345 1.560836 0.000000 4 C 2.946078 2.635755 1.534893 0.000000 5 H 4.034924 3.564888 2.172013 1.096223 0.000000 6 H 2.828468 2.925581 2.193451 1.095366 1.766876 7 H 2.951426 2.937248 2.196816 1.096287 1.766283 8 H 3.307819 2.179006 1.097828 2.140536 2.452836 9 H 3.408152 2.181188 1.097109 2.153011 2.467913 10 H 2.140699 1.097850 2.178685 3.307886 4.169344 11 H 2.152901 1.097055 2.181362 3.408681 4.239809 12 H 1.096244 2.172151 3.564768 4.034772 5.120804 13 H 1.095312 2.192976 2.922591 2.824050 3.894798 14 H 1.096253 2.196339 2.938331 2.954793 3.985919 6 7 8 9 10 6 H 0.000000 7 H 1.768510 0.000000 8 H 2.516560 3.073627 0.000000 9 H 3.079913 2.534961 1.745666 0.000000 10 H 3.813184 3.358754 2.913960 2.278391 0.000000 11 H 3.529667 3.913162 2.279137 2.814232 1.745654 12 H 3.899859 3.981247 4.170716 4.238725 2.451892 13 H 2.830554 2.429933 3.810189 3.527357 2.518109 14 H 2.437534 3.167750 3.359344 3.914235 3.073410 11 12 13 14 11 H 0.000000 12 H 2.469733 0.000000 13 H 3.079658 1.767113 0.000000 14 H 2.532870 1.766244 1.768522 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9853403 5.1955698 3.9830399 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9464980770 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000046 -0.000266 -0.000131 Rot= 1.000000 0.000020 -0.000006 -0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449269973 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082223 -0.001762890 0.000098452 2 6 0.000131463 0.003307774 -0.000087890 3 6 -0.000059380 -0.003315162 -0.000134833 4 6 -0.000000499 0.001762118 0.000146191 5 1 0.000002550 0.000003150 0.000005699 6 1 0.000003884 0.000004797 -0.000003536 7 1 -0.000001404 0.000006319 0.000000688 8 1 0.000007102 -0.000010235 0.000000536 9 1 -0.000003703 -0.000015274 -0.000006872 10 1 -0.000017375 0.000005963 -0.000001367 11 1 -0.000002295 0.000001361 -0.000010941 12 1 0.000005741 0.000000962 -0.000004194 13 1 0.000006384 0.000008943 0.000001309 14 1 0.000009755 0.000002173 -0.000003245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315162 RMS 0.000819849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562329 RMS 0.000334264 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.45D-07 DEPred=-4.60D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 7.28D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00340 0.00343 0.01102 0.03111 0.04086 Eigenvalues --- 0.04737 0.05323 0.05357 0.05543 0.05599 Eigenvalues --- 0.07715 0.09463 0.10652 0.12696 0.12915 Eigenvalues --- 0.15440 0.15854 0.16001 0.16162 0.16468 Eigenvalues --- 0.21222 0.25938 0.27760 0.29588 0.33283 Eigenvalues --- 0.33571 0.33701 0.33745 0.33875 0.33948 Eigenvalues --- 0.34002 0.34175 0.34550 0.34821 0.35672 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.30563727D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96937 0.03063 Iteration 1 RMS(Cart)= 0.00012355 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90021 -0.00002 0.00000 -0.00006 -0.00006 2.90014 R2 2.07160 0.00000 0.00000 -0.00001 -0.00001 2.07159 R3 2.06984 0.00000 0.00001 0.00001 0.00001 2.06985 R4 2.07162 0.00000 0.00000 0.00001 0.00001 2.07162 R5 2.94955 0.00000 0.00002 -0.00003 -0.00002 2.94954 R6 2.07464 0.00001 -0.00001 0.00005 0.00004 2.07468 R7 2.07313 -0.00001 0.00000 -0.00003 -0.00002 2.07311 R8 2.90053 -0.00001 0.00000 -0.00002 -0.00002 2.90050 R9 2.07460 0.00001 -0.00001 0.00003 0.00002 2.07462 R10 2.07324 -0.00001 0.00000 -0.00005 -0.00005 2.07319 R11 2.07156 0.00000 0.00000 0.00001 0.00001 2.07157 R12 2.06994 0.00000 0.00001 0.00001 0.00001 2.06995 R13 2.07168 0.00001 0.00000 0.00002 0.00002 2.07170 A1 1.92311 0.00000 0.00000 0.00001 0.00001 1.92311 A2 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A3 1.95677 0.00000 0.00000 -0.00002 -0.00002 1.95675 A4 1.87583 0.00000 0.00001 0.00001 0.00001 1.87585 A5 1.87333 0.00000 0.00000 0.00003 0.00003 1.87336 A6 1.87800 0.00000 0.00000 0.00001 0.00001 1.87801 A7 2.03699 -0.00001 -0.00001 -0.00005 -0.00006 2.03693 A8 1.87891 0.00060 0.00002 -0.00006 -0.00004 1.87887 A9 1.89606 -0.00060 -0.00003 0.00004 0.00001 1.89608 A10 1.89915 0.00000 0.00002 0.00006 0.00008 1.89923 A11 1.90354 0.00003 0.00000 0.00004 0.00003 1.90357 A12 1.83907 -0.00001 0.00001 -0.00003 -0.00002 1.83905 A13 2.03732 -0.00001 -0.00001 -0.00002 -0.00003 2.03729 A14 1.89960 -0.00001 0.00002 0.00006 0.00009 1.89969 A15 1.90325 0.00003 0.00000 0.00003 0.00003 1.90328 A16 1.87852 0.00060 0.00001 -0.00008 -0.00006 1.87846 A17 1.89596 -0.00060 -0.00003 0.00001 -0.00003 1.89593 A18 1.83905 0.00000 0.00000 0.00000 0.00000 1.83906 A19 1.92274 0.00000 0.00001 0.00004 0.00005 1.92278 A20 1.95345 0.00000 0.00000 0.00002 0.00002 1.95346 A21 1.95720 0.00000 0.00000 0.00001 0.00001 1.95721 A22 1.87543 0.00000 0.00000 -0.00001 -0.00001 1.87542 A23 1.87337 0.00000 -0.00001 0.00000 0.00000 1.87337 A24 1.87787 0.00000 -0.00001 -0.00006 -0.00007 1.87780 D1 -3.12761 -0.00031 -0.00001 -0.00015 -0.00016 -3.12777 D2 -0.98757 0.00015 0.00002 -0.00016 -0.00014 -0.98771 D3 0.99572 0.00016 0.00002 -0.00020 -0.00017 0.99554 D4 -1.04164 -0.00031 0.00000 -0.00016 -0.00016 -1.04181 D5 1.09839 0.00015 0.00003 -0.00017 -0.00014 1.09825 D6 3.08168 0.00016 0.00003 -0.00021 -0.00017 3.08150 D7 1.07035 -0.00031 0.00000 -0.00019 -0.00019 1.07016 D8 -3.07280 0.00015 0.00003 -0.00019 -0.00016 -3.07297 D9 -1.08951 0.00016 0.00003 -0.00023 -0.00020 -1.08972 D10 0.12566 0.00156 0.00000 0.00000 0.00000 0.12566 D11 -2.00391 0.00077 -0.00003 0.00007 0.00003 -2.00388 D12 2.28155 0.00077 -0.00005 0.00002 -0.00003 2.28152 D13 -2.00383 0.00077 -0.00003 0.00007 0.00004 -2.00380 D14 2.14978 -0.00001 -0.00007 0.00013 0.00007 2.14985 D15 0.15206 -0.00002 -0.00008 0.00009 0.00000 0.15206 D16 2.28169 0.00077 -0.00005 0.00005 0.00000 2.28169 D17 0.15212 -0.00002 -0.00008 0.00012 0.00003 0.15215 D18 -1.84560 -0.00002 -0.00010 0.00007 -0.00003 -1.84564 D19 -3.13217 -0.00031 -0.00002 -0.00016 -0.00018 -3.13235 D20 -1.04671 -0.00031 -0.00001 -0.00014 -0.00015 -1.04686 D21 1.06571 -0.00032 -0.00002 -0.00020 -0.00021 1.06550 D22 -0.99163 0.00015 0.00002 -0.00015 -0.00013 -0.99176 D23 1.09384 0.00016 0.00003 -0.00013 -0.00010 1.09373 D24 -3.07693 0.00015 0.00002 -0.00019 -0.00017 -3.07710 D25 0.99139 0.00016 0.00002 -0.00019 -0.00017 0.99121 D26 3.07685 0.00016 0.00002 -0.00017 -0.00014 3.07670 D27 -1.09392 0.00016 0.00002 -0.00023 -0.00021 -1.09413 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.295068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5347 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5608 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.186 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9014 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.1148 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4774 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3337 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7109 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.6539 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 108.6365 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 108.8131 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0646 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3712 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7297 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.839 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.048 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.6313 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 108.6304 -DE/DX = -0.0006 ! ! A18 A(8,3,9) 105.37 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1647 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9242 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1391 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4541 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3362 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5941 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.1986 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -56.5838 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 57.0503 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -59.6818 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 62.933 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 176.5671 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 61.3266 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -176.0586 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -62.4245 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 7.1998 -DE/DX = 0.0016 ! ! D11 D(1,2,3,8) -114.8155 -DE/DX = 0.0008 ! ! D12 D(1,2,3,9) 130.7233 -DE/DX = 0.0008 ! ! D13 D(10,2,3,4) -114.8112 -DE/DX = 0.0008 ! ! D14 D(10,2,3,8) 123.1734 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 8.7123 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 130.7313 -DE/DX = 0.0008 ! ! D17 D(11,2,3,8) 8.7159 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -105.7453 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.46 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -59.9719 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 61.0607 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -56.8159 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 62.6722 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -176.2952 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 56.8023 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 176.2904 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -62.677 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826856 RMS(Int)= 0.00637391 Iteration 2 RMS(Cart)= 0.00004466 RMS(Int)= 0.00637384 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637384 Iteration 1 RMS(Cart)= 0.00544645 RMS(Int)= 0.00419729 Iteration 2 RMS(Cart)= 0.00358743 RMS(Int)= 0.00464528 Iteration 3 RMS(Cart)= 0.00236275 RMS(Int)= 0.00533987 Iteration 4 RMS(Cart)= 0.00155610 RMS(Int)= 0.00591253 Iteration 5 RMS(Cart)= 0.00102481 RMS(Int)= 0.00632577 Iteration 6 RMS(Cart)= 0.00067492 RMS(Int)= 0.00661051 Iteration 7 RMS(Cart)= 0.00044448 RMS(Int)= 0.00680277 Iteration 8 RMS(Cart)= 0.00029272 RMS(Int)= 0.00693126 Iteration 9 RMS(Cart)= 0.00019278 RMS(Int)= 0.00701664 Iteration 10 RMS(Cart)= 0.00012696 RMS(Int)= 0.00707320 Iteration 11 RMS(Cart)= 0.00008361 RMS(Int)= 0.00711057 Iteration 12 RMS(Cart)= 0.00005506 RMS(Int)= 0.00713525 Iteration 13 RMS(Cart)= 0.00003626 RMS(Int)= 0.00715152 Iteration 14 RMS(Cart)= 0.00002388 RMS(Int)= 0.00716225 Iteration 15 RMS(Cart)= 0.00001573 RMS(Int)= 0.00716932 Iteration 16 RMS(Cart)= 0.00001036 RMS(Int)= 0.00717398 Iteration 17 RMS(Cart)= 0.00000682 RMS(Int)= 0.00717704 Iteration 18 RMS(Cart)= 0.00000449 RMS(Int)= 0.00717907 Iteration 19 RMS(Cart)= 0.00000296 RMS(Int)= 0.00718040 Iteration 20 RMS(Cart)= 0.00000195 RMS(Int)= 0.00718127 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718185 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.00718223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103271 -0.060402 -0.104847 2 6 0 0.090449 0.035966 1.414541 3 6 0 1.558284 -0.036534 1.940342 4 6 0 2.673227 0.060786 0.889928 5 1 0 3.654907 0.001729 1.374225 6 1 0 2.618233 -0.752780 0.158488 7 1 0 2.638262 1.006643 0.336684 8 1 0 1.684304 -0.966069 2.510757 9 1 0 1.720946 0.772582 2.663182 10 1 0 -0.368892 0.965331 1.775992 11 1 0 -0.494292 -0.773365 1.869070 12 1 0 -1.168671 0.003187 -0.355117 13 1 0 0.408007 0.750903 -0.634167 14 1 0 0.271315 -1.007977 -0.509373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534716 0.000000 3 C 2.635172 1.560853 0.000000 4 C 2.951814 2.635636 1.534907 0.000000 5 H 4.039234 3.564850 2.172045 1.096233 0.000000 6 H 2.820517 2.930782 2.193514 1.095408 1.766916 7 H 2.974817 2.931782 2.196882 1.096334 1.766327 8 H 3.295002 2.178563 1.097857 2.158584 2.472168 9 H 3.418130 2.181795 1.097099 2.134930 2.448639 10 H 2.158758 1.097889 2.178245 3.295117 4.157030 11 H 2.134844 1.097057 2.181987 3.418728 4.249881 12 H 1.096247 2.172130 3.564687 4.039014 5.124210 13 H 1.095354 2.192985 2.927676 2.816087 3.890663 14 H 1.096291 2.196355 2.932762 2.978167 4.002017 6 7 8 9 10 6 H 0.000000 7 H 1.768538 0.000000 8 H 2.539859 3.086782 0.000000 9 H 3.066814 2.511742 1.745704 0.000000 10 H 3.806723 3.334110 2.913039 2.278526 0.000000 11 H 3.551665 3.915294 2.279293 2.815643 1.745696 12 H 3.895629 3.997281 4.158384 4.248763 2.471233 13 H 2.788273 2.445811 3.803613 3.549195 2.541341 14 H 2.453403 3.221327 3.334588 3.916239 3.086536 11 12 13 14 11 H 0.000000 12 H 2.450475 0.000000 13 H 3.066550 1.767162 0.000000 14 H 2.509618 1.766298 1.768592 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0068966 5.1809251 3.9809478 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9210485452 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.35D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000210 -0.003813 -0.000596 Rot= 1.000000 0.000254 0.000001 -0.000707 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449368996 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197959 0.001063015 -0.000050946 2 6 0.000057660 -0.000279879 0.000180115 3 6 -0.000170475 0.000267906 0.000132889 4 6 -0.000098234 -0.001061923 -0.000205613 5 1 -0.000002625 -0.000012638 -0.000001705 6 1 0.000287485 0.000063898 -0.000269602 7 1 -0.000384262 0.000034673 0.000283940 8 1 0.001496733 -0.000272953 -0.001396601 9 1 -0.001556608 -0.000435385 0.001336127 10 1 -0.000268412 0.000269460 -0.002030447 11 1 0.000345655 0.000429613 0.002002645 12 1 0.000010444 0.000015837 -0.000015132 13 1 -0.000040640 -0.000055465 -0.000412781 14 1 0.000125320 -0.000026161 0.000447109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030447 RMS 0.000700511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486016 RMS 0.000602288 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00340 0.00343 0.01103 0.03111 0.04086 Eigenvalues --- 0.04733 0.05323 0.05357 0.05543 0.05600 Eigenvalues --- 0.07712 0.09447 0.10658 0.12694 0.12915 Eigenvalues --- 0.15442 0.15858 0.16001 0.16162 0.16467 Eigenvalues --- 0.21221 0.25907 0.27761 0.29586 0.33288 Eigenvalues --- 0.33572 0.33701 0.33745 0.33875 0.33948 Eigenvalues --- 0.34002 0.34175 0.34554 0.34821 0.35673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.00308929D-04 EMin= 3.39971227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01873705 RMS(Int)= 0.00032729 Iteration 2 RMS(Cart)= 0.00036935 RMS(Int)= 0.00009703 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009703 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90019 -0.00008 0.00000 -0.00119 -0.00119 2.89900 R2 2.07161 0.00000 0.00000 -0.00012 -0.00012 2.07148 R3 2.06992 0.00014 0.00000 -0.00032 -0.00032 2.06960 R4 2.07169 -0.00010 0.00000 0.00059 0.00059 2.07228 R5 2.94959 -0.00038 0.00000 -0.00211 -0.00211 2.94748 R6 2.07471 -0.00033 0.00000 0.00117 0.00117 2.07588 R7 2.07314 0.00033 0.00000 -0.00059 -0.00059 2.07254 R8 2.90055 -0.00006 0.00000 -0.00057 -0.00057 2.89998 R9 2.07465 -0.00032 0.00000 0.00095 0.00095 2.07560 R10 2.07322 0.00033 0.00000 -0.00088 -0.00088 2.07233 R11 2.07158 0.00000 0.00000 0.00007 0.00007 2.07165 R12 2.07002 0.00012 0.00000 -0.00035 -0.00035 2.06967 R13 2.07177 -0.00010 0.00000 0.00076 0.00076 2.07253 A1 1.92309 0.00004 0.00000 0.00059 0.00059 1.92368 A2 1.95302 0.00071 0.00000 -0.00157 -0.00157 1.95145 A3 1.95676 -0.00080 0.00000 -0.00005 -0.00005 1.95671 A4 1.87586 -0.00023 0.00000 0.00076 0.00076 1.87661 A5 1.87336 0.00026 0.00000 0.00029 0.00029 1.87365 A6 1.87801 0.00002 0.00000 0.00008 0.00008 1.87809 A7 2.03677 -0.00048 0.00000 -0.00201 -0.00220 2.03456 A8 1.90316 -0.00117 0.00000 -0.02743 -0.02742 1.87574 A9 1.87190 0.00147 0.00000 0.02862 0.02866 1.90057 A10 1.89850 0.00129 0.00000 0.00104 0.00079 1.89928 A11 1.90436 -0.00102 0.00000 0.00015 -0.00004 1.90432 A12 1.83909 -0.00007 0.00000 0.00013 0.00036 1.83945 A13 2.03714 -0.00050 0.00000 -0.00152 -0.00171 2.03542 A14 1.89895 0.00130 0.00000 0.00146 0.00122 1.90017 A15 1.90405 -0.00102 0.00000 -0.00004 -0.00023 1.90383 A16 1.90273 -0.00117 0.00000 -0.02769 -0.02767 1.87506 A17 1.87175 0.00149 0.00000 0.02808 0.02811 1.89987 A18 1.83909 -0.00007 0.00000 0.00019 0.00042 1.83951 A19 1.92275 0.00004 0.00000 0.00096 0.00096 1.92371 A20 1.95347 0.00069 0.00000 -0.00096 -0.00096 1.95251 A21 1.95722 -0.00080 0.00000 0.00040 0.00040 1.95762 A22 1.87543 -0.00022 0.00000 0.00040 0.00040 1.87583 A23 1.87337 0.00027 0.00000 -0.00015 -0.00015 1.87322 A24 1.87780 0.00003 0.00000 -0.00066 -0.00066 1.87714 D1 -3.14027 -0.00042 0.00000 0.01296 0.01294 -3.12733 D2 -0.98145 -0.00002 0.00000 -0.01003 -0.00989 -0.99133 D3 1.00178 0.00008 0.00000 -0.00865 -0.00878 0.99300 D4 -1.05431 -0.00022 0.00000 0.01328 0.01326 -1.04105 D5 1.10451 0.00018 0.00000 -0.00970 -0.00956 1.09495 D6 3.08773 0.00028 0.00000 -0.00832 -0.00845 3.07929 D7 1.05767 -0.00026 0.00000 0.01223 0.01221 1.06988 D8 -3.06669 0.00014 0.00000 -0.01076 -0.01061 -3.07731 D9 -1.08347 0.00024 0.00000 -0.00938 -0.00950 -1.09297 D10 0.18849 -0.00049 0.00000 0.00000 0.00000 0.18849 D11 -1.97281 0.00036 0.00000 0.03719 0.03722 -1.93559 D12 2.31253 0.00030 0.00000 0.03621 0.03619 2.34872 D13 -1.97272 0.00036 0.00000 0.03752 0.03755 -1.93518 D14 2.14917 0.00122 0.00000 0.07472 0.07476 2.22393 D15 0.15131 0.00115 0.00000 0.07373 0.07374 0.22505 D16 2.31270 0.00030 0.00000 0.03674 0.03672 2.34942 D17 0.15140 0.00115 0.00000 0.07393 0.07393 0.22533 D18 -1.84645 0.00109 0.00000 0.07295 0.07290 -1.77354 D19 3.13833 -0.00042 0.00000 0.01176 0.01174 -3.13311 D20 -1.05937 -0.00023 0.00000 0.01229 0.01227 -1.04710 D21 1.05300 -0.00026 0.00000 0.01103 0.01102 1.06402 D22 -0.98549 -0.00002 0.00000 -0.01054 -0.01040 -0.99589 D23 1.10000 0.00018 0.00000 -0.01002 -0.00987 1.09012 D24 -3.07082 0.00014 0.00000 -0.01127 -0.01113 -3.08195 D25 0.99745 0.00009 0.00000 -0.00951 -0.00963 0.98782 D26 3.08294 0.00029 0.00000 -0.00898 -0.00910 3.07383 D27 -1.08788 0.00025 0.00000 -0.01023 -0.01036 -1.09824 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.061037 0.001800 NO RMS Displacement 0.018771 0.001200 NO Predicted change in Energy=-2.586953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099939 -0.066991 -0.103005 2 6 0 0.090056 0.032412 1.416022 3 6 0 1.557160 -0.033315 1.941440 4 6 0 2.669597 0.067382 0.889130 5 1 0 3.652761 0.001245 1.369571 6 1 0 2.608546 -0.740616 0.152299 7 1 0 2.636697 1.017252 0.341870 8 1 0 1.699246 -0.979412 2.480978 9 1 0 1.705382 0.753996 2.690288 10 1 0 -0.361673 0.978613 1.743692 11 1 0 -0.500286 -0.755018 1.900062 12 1 0 -1.163807 0.004842 -0.357242 13 1 0 0.420556 0.738582 -0.631748 14 1 0 0.268513 -1.018973 -0.503651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534087 0.000000 3 C 2.631894 1.559737 0.000000 4 C 2.944948 2.633034 1.534604 0.000000 5 H 4.031859 3.563144 2.172503 1.096270 0.000000 6 H 2.802649 2.921876 2.192422 1.095220 1.767057 7 H 2.977024 2.934126 2.197206 1.096736 1.766586 8 H 3.278193 2.178856 1.098358 2.138069 2.452169 9 H 3.425739 2.180302 1.096632 2.155301 2.470469 10 H 2.138243 1.098509 2.178307 3.278599 4.148601 11 H 2.155443 1.096743 2.180746 3.427314 4.254545 12 H 1.096181 2.171958 3.562171 4.031420 5.116759 13 H 1.095186 2.191179 2.917017 2.796742 3.872478 14 H 1.096605 2.195997 2.934383 2.980807 4.000367 6 7 8 9 10 6 H 0.000000 7 H 1.768284 0.000000 8 H 2.511294 3.072665 0.000000 9 H 3.080740 2.540024 1.746010 0.000000 10 H 3.782920 3.310109 2.936807 2.284559 0.000000 11 H 3.566472 3.925503 2.285992 2.786854 1.746179 12 H 3.878916 3.994692 4.149859 4.252166 2.450628 13 H 2.755006 2.436569 3.778309 3.561873 2.512412 14 H 2.446121 3.235648 3.310072 3.925463 3.072139 11 12 13 14 11 H 0.000000 12 H 2.472462 0.000000 13 H 3.080398 1.767466 0.000000 14 H 2.537431 1.766685 1.768764 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9956511 5.2001059 3.9912482 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0043280220 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.34D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000483 -0.005050 0.000990 Rot= 1.000000 0.000315 0.000005 -0.000935 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449617017 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165813 -0.002532122 0.000001810 2 6 0.000301217 0.004833258 -0.000020002 3 6 -0.000071655 -0.004793302 -0.000299181 4 6 0.000132653 0.002588092 0.000015457 5 1 -0.000053994 0.000011785 0.000025786 6 1 -0.000001314 -0.000028336 0.000046873 7 1 0.000028317 -0.000065074 0.000107625 8 1 -0.000173812 0.000103633 -0.000056460 9 1 -0.000003013 0.000154020 0.000192424 10 1 0.000181839 -0.000178859 0.000022479 11 1 -0.000067208 -0.000109802 0.000079028 12 1 -0.000014930 -0.000018955 -0.000043821 13 1 -0.000035591 -0.000029043 -0.000036138 14 1 -0.000056695 0.000064707 -0.000035879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833258 RMS 0.001194315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220880 RMS 0.000483308 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.59D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.0363D+00 5.4059D-01 Trust test= 9.59D-01 RLast= 1.80D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00343 0.01133 0.03121 0.04087 Eigenvalues --- 0.04742 0.05329 0.05364 0.05539 0.05593 Eigenvalues --- 0.07703 0.09424 0.10803 0.12682 0.12916 Eigenvalues --- 0.15520 0.15841 0.16001 0.16163 0.16479 Eigenvalues --- 0.21221 0.25999 0.27756 0.29612 0.33286 Eigenvalues --- 0.33572 0.33662 0.33742 0.33845 0.33943 Eigenvalues --- 0.34003 0.34175 0.34524 0.34820 0.35755 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24342295D-06 EMin= 3.40108164D-03 Quartic linear search produced a step of -0.01112. Iteration 1 RMS(Cart)= 0.00125531 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89900 0.00030 0.00001 0.00089 0.00090 2.89991 R2 2.07148 0.00003 0.00000 0.00007 0.00007 2.07155 R3 2.06960 -0.00002 0.00000 -0.00004 -0.00004 2.06956 R4 2.07228 -0.00006 -0.00001 -0.00019 -0.00019 2.07209 R5 2.94748 -0.00004 0.00002 -0.00013 -0.00010 2.94737 R6 2.07588 -0.00022 -0.00001 -0.00062 -0.00064 2.07524 R7 2.07254 0.00015 0.00001 0.00045 0.00046 2.07300 R8 2.89998 0.00012 0.00001 0.00034 0.00034 2.90033 R9 2.07560 -0.00014 -0.00001 -0.00042 -0.00043 2.07517 R10 2.07233 0.00024 0.00001 0.00070 0.00071 2.07304 R11 2.07165 -0.00004 0.00000 -0.00012 -0.00012 2.07153 R12 2.06967 -0.00001 0.00000 -0.00005 -0.00005 2.06962 R13 2.07253 -0.00011 -0.00001 -0.00037 -0.00038 2.07215 A1 1.92368 0.00002 -0.00001 -0.00002 -0.00003 1.92365 A2 1.95145 0.00006 0.00002 0.00044 0.00046 1.95191 A3 1.95671 0.00007 0.00000 0.00041 0.00041 1.95712 A4 1.87661 -0.00004 -0.00001 -0.00024 -0.00025 1.87637 A5 1.87365 -0.00006 0.00000 -0.00049 -0.00050 1.87315 A6 1.87809 -0.00005 0.00000 -0.00016 -0.00016 1.87793 A7 2.03456 0.00027 0.00002 0.00105 0.00108 2.03564 A8 1.87574 0.00087 0.00030 0.00020 0.00050 1.87625 A9 1.90057 -0.00093 -0.00032 0.00020 -0.00012 1.90045 A10 1.89928 -0.00020 -0.00001 -0.00112 -0.00113 1.89816 A11 1.90432 -0.00005 0.00000 -0.00032 -0.00032 1.90400 A12 1.83945 0.00004 0.00000 -0.00011 -0.00012 1.83933 A13 2.03542 0.00015 0.00002 0.00034 0.00036 2.03579 A14 1.90017 -0.00019 -0.00001 -0.00143 -0.00144 1.89873 A15 1.90383 -0.00001 0.00000 -0.00007 -0.00006 1.90377 A16 1.87506 0.00091 0.00031 0.00038 0.00069 1.87574 A17 1.89987 -0.00088 -0.00031 0.00075 0.00044 1.90031 A18 1.83951 0.00002 0.00000 -0.00001 -0.00002 1.83949 A19 1.92371 -0.00006 -0.00001 -0.00058 -0.00059 1.92313 A20 1.95251 -0.00003 0.00001 -0.00026 -0.00025 1.95227 A21 1.95762 0.00000 0.00000 -0.00014 -0.00014 1.95748 A22 1.87583 0.00003 0.00000 0.00020 0.00020 1.87603 A23 1.87322 0.00001 0.00000 -0.00002 -0.00002 1.87320 A24 1.87714 0.00005 0.00001 0.00084 0.00085 1.87799 D1 -3.12733 -0.00042 -0.00014 -0.00007 -0.00021 -3.12755 D2 -0.99133 0.00019 0.00011 -0.00066 -0.00055 -0.99188 D3 0.99300 0.00022 0.00010 -0.00059 -0.00049 0.99251 D4 -1.04105 -0.00043 -0.00015 -0.00010 -0.00025 -1.04129 D5 1.09495 0.00018 0.00011 -0.00069 -0.00058 1.09437 D6 3.07929 0.00021 0.00009 -0.00062 -0.00052 3.07876 D7 1.06988 -0.00040 -0.00014 0.00030 0.00017 1.07004 D8 -3.07731 0.00021 0.00012 -0.00029 -0.00017 -3.07748 D9 -1.09297 0.00024 0.00011 -0.00022 -0.00011 -1.09308 D10 0.18849 0.00222 0.00000 0.00000 0.00000 0.18849 D11 -1.93559 0.00106 -0.00041 0.00040 -0.00001 -1.93560 D12 2.34872 0.00114 -0.00040 0.00121 0.00081 2.34953 D13 -1.93518 0.00104 -0.00042 -0.00011 -0.00053 -1.93571 D14 2.22393 -0.00012 -0.00083 0.00029 -0.00054 2.22338 D15 0.22505 -0.00003 -0.00082 0.00110 0.00028 0.22533 D16 2.34942 0.00113 -0.00041 0.00079 0.00038 2.34980 D17 0.22533 -0.00003 -0.00082 0.00119 0.00037 0.22570 D18 -1.77354 0.00005 -0.00081 0.00200 0.00119 -1.77235 D19 -3.13311 -0.00040 -0.00013 0.00100 0.00087 -3.13224 D20 -1.04710 -0.00042 -0.00014 0.00071 0.00057 -1.04652 D21 1.06402 -0.00038 -0.00012 0.00151 0.00139 1.06541 D22 -0.99589 0.00017 0.00012 -0.00034 -0.00023 -0.99612 D23 1.09012 0.00015 0.00011 -0.00064 -0.00053 1.08960 D24 -3.08195 0.00020 0.00012 0.00017 0.00029 -3.08166 D25 0.98782 0.00023 0.00011 0.00021 0.00032 0.98814 D26 3.07383 0.00021 0.00010 -0.00008 0.00002 3.07385 D27 -1.09824 0.00025 0.00012 0.00072 0.00083 -1.09741 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003658 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-1.163551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100938 -0.067247 -0.103635 2 6 0 0.090541 0.032405 1.415673 3 6 0 1.557536 -0.032981 1.941274 4 6 0 2.670608 0.067635 0.889363 5 1 0 3.653191 0.000769 1.370746 6 1 0 2.609454 -0.740276 0.152483 7 1 0 2.638601 1.017837 0.343028 8 1 0 1.698164 -0.979137 2.480631 9 1 0 1.705286 0.754267 2.690831 10 1 0 -0.360358 0.978378 1.744015 11 1 0 -0.499683 -0.755042 1.900381 12 1 0 -1.165112 0.004261 -0.356838 13 1 0 0.418620 0.738239 -0.633389 14 1 0 0.266899 -1.019107 -0.504856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534565 0.000000 3 C 2.633127 1.559682 0.000000 4 C 2.947152 2.633437 1.534786 0.000000 5 H 4.033845 3.563074 2.172190 1.096207 0.000000 6 H 2.804423 2.921919 2.192389 1.095196 1.767116 7 H 2.980266 2.935005 2.197113 1.096535 1.766359 8 H 3.278222 2.177569 1.098132 2.138578 2.452385 9 H 3.427297 2.180485 1.097008 2.156060 2.470773 10 H 2.138794 1.098172 2.177172 3.278206 4.147725 11 H 2.155954 1.096986 2.180641 3.427783 4.254189 12 H 1.096218 2.172384 3.563077 4.033582 5.118653 13 H 1.095166 2.191915 2.919041 2.799988 3.875934 14 H 1.096503 2.196636 2.936279 2.983735 4.003124 6 7 8 9 10 6 H 0.000000 7 H 1.768649 0.000000 8 H 2.511529 3.072731 0.000000 9 H 3.081297 2.540221 1.746118 0.000000 10 H 3.782397 3.310298 2.934618 2.283324 0.000000 11 H 3.566805 3.926483 2.284171 2.786523 1.746026 12 H 3.880862 3.998173 4.149296 4.253232 2.451554 13 H 2.757418 2.441287 3.779383 3.564576 2.513269 14 H 2.448960 3.239293 3.311080 3.927623 3.072591 11 12 13 14 11 H 0.000000 12 H 2.472726 0.000000 13 H 3.081097 1.767319 0.000000 14 H 2.538216 1.766309 1.768561 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9970804 5.1948767 3.9882891 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9808882250 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.34D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000223 -0.000124 -0.000233 Rot= 1.000000 0.000029 -0.000005 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449618101 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163426 -0.002467183 0.000193547 2 6 0.000239134 0.004677174 -0.000137467 3 6 -0.000105567 -0.004684173 -0.000302413 4 6 0.000011227 0.002478949 0.000275239 5 1 0.000006802 0.000000123 0.000004073 6 1 0.000000686 0.000001334 0.000005783 7 1 0.000001423 0.000007639 -0.000004067 8 1 0.000007780 0.000001046 0.000003163 9 1 -0.000011318 -0.000000081 -0.000001791 10 1 -0.000001403 -0.000006283 -0.000025548 11 1 0.000004276 -0.000007797 -0.000017068 12 1 -0.000004544 0.000000962 0.000002405 13 1 0.000007342 0.000004138 0.000005885 14 1 0.000007589 -0.000005849 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004684173 RMS 0.001158509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199080 RMS 0.000470509 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-06 DEPred=-1.16D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 4.0363D+00 1.2944D-02 Trust test= 9.32D-01 RLast= 4.31D-03 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00340 0.00344 0.01136 0.03129 0.04089 Eigenvalues --- 0.04778 0.05326 0.05365 0.05540 0.05609 Eigenvalues --- 0.07642 0.09541 0.11046 0.12688 0.12980 Eigenvalues --- 0.15467 0.15871 0.16000 0.16173 0.16592 Eigenvalues --- 0.21260 0.25966 0.27758 0.30149 0.32991 Eigenvalues --- 0.33382 0.33615 0.33744 0.33841 0.33948 Eigenvalues --- 0.34008 0.34172 0.34598 0.34821 0.35981 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.56028646D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93686 0.06314 Iteration 1 RMS(Cart)= 0.00013054 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89991 -0.00003 -0.00006 -0.00002 -0.00008 2.89983 R2 2.07155 0.00001 0.00000 0.00002 0.00002 2.07157 R3 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R4 2.07209 0.00001 0.00001 0.00000 0.00002 2.07211 R5 2.94737 0.00000 0.00001 0.00000 0.00001 2.94738 R6 2.07524 -0.00001 0.00004 -0.00008 -0.00004 2.07521 R7 2.07300 0.00000 -0.00003 0.00002 -0.00001 2.07299 R8 2.90033 0.00000 -0.00002 0.00001 -0.00001 2.90031 R9 2.07517 0.00000 0.00003 -0.00003 0.00000 2.07517 R10 2.07304 0.00000 -0.00004 0.00005 0.00000 2.07304 R11 2.07153 0.00001 0.00001 0.00001 0.00002 2.07155 R12 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R13 2.07215 0.00001 0.00002 0.00000 0.00003 2.07218 A1 1.92365 -0.00001 0.00000 -0.00007 -0.00007 1.92358 A2 1.95191 -0.00001 -0.00003 -0.00002 -0.00005 1.95186 A3 1.95712 0.00000 -0.00003 0.00003 0.00000 1.95712 A4 1.87637 0.00001 0.00002 0.00003 0.00005 1.87641 A5 1.87315 0.00001 0.00003 0.00001 0.00004 1.87319 A6 1.87793 0.00001 0.00001 0.00003 0.00004 1.87797 A7 2.03564 -0.00001 -0.00007 0.00000 -0.00007 2.03557 A8 1.87625 0.00084 -0.00003 -0.00010 -0.00013 1.87612 A9 1.90045 -0.00085 0.00001 -0.00004 -0.00003 1.90041 A10 1.89816 -0.00001 0.00007 0.00001 0.00009 1.89824 A11 1.90400 0.00004 0.00002 0.00002 0.00004 1.90404 A12 1.83933 0.00000 0.00001 0.00012 0.00013 1.83946 A13 2.03579 0.00000 -0.00002 0.00003 0.00001 2.03580 A14 1.89873 -0.00001 0.00009 0.00003 0.00012 1.89885 A15 1.90377 0.00002 0.00000 -0.00011 -0.00011 1.90366 A16 1.87574 0.00085 -0.00004 0.00005 0.00000 1.87575 A17 1.90031 -0.00084 -0.00003 0.00001 -0.00002 1.90029 A18 1.83949 -0.00001 0.00000 -0.00002 -0.00001 1.83948 A19 1.92313 0.00001 0.00004 0.00002 0.00006 1.92318 A20 1.95227 -0.00001 0.00002 -0.00007 -0.00006 1.95221 A21 1.95748 0.00001 0.00001 0.00005 0.00006 1.95754 A22 1.87603 0.00000 -0.00001 -0.00002 -0.00003 1.87600 A23 1.87320 0.00000 0.00000 0.00000 0.00000 1.87320 A24 1.87799 0.00000 -0.00005 0.00003 -0.00003 1.87796 D1 -3.12755 -0.00044 0.00001 0.00010 0.00012 -3.12743 D2 -0.99188 0.00021 0.00003 0.00005 0.00008 -0.99180 D3 0.99251 0.00023 0.00003 0.00012 0.00015 0.99266 D4 -1.04129 -0.00044 0.00002 0.00008 0.00010 -1.04120 D5 1.09437 0.00021 0.00004 0.00002 0.00006 1.09443 D6 3.07876 0.00023 0.00003 0.00010 0.00013 3.07889 D7 1.07004 -0.00044 -0.00001 0.00012 0.00011 1.07016 D8 -3.07748 0.00021 0.00001 0.00006 0.00008 -3.07740 D9 -1.09308 0.00023 0.00001 0.00014 0.00015 -1.09294 D10 0.18849 0.00220 0.00000 0.00000 0.00000 0.18849 D11 -1.93560 0.00108 0.00000 -0.00011 -0.00011 -1.93571 D12 2.34953 0.00108 -0.00005 -0.00005 -0.00010 2.34943 D13 -1.93571 0.00110 0.00003 0.00012 0.00015 -1.93555 D14 2.22338 -0.00002 0.00003 0.00001 0.00004 2.22343 D15 0.22533 -0.00002 -0.00002 0.00007 0.00005 0.22538 D16 2.34980 0.00108 -0.00002 -0.00004 -0.00007 2.34973 D17 0.22570 -0.00003 -0.00002 -0.00016 -0.00018 0.22552 D18 -1.77235 -0.00003 -0.00008 -0.00010 -0.00017 -1.77252 D19 -3.13224 -0.00044 -0.00006 -0.00015 -0.00021 -3.13244 D20 -1.04652 -0.00044 -0.00004 -0.00021 -0.00025 -1.04677 D21 1.06541 -0.00045 -0.00009 -0.00020 -0.00028 1.06512 D22 -0.99612 0.00022 0.00001 -0.00005 -0.00003 -0.99615 D23 1.08960 0.00022 0.00003 -0.00011 -0.00008 1.08952 D24 -3.08166 0.00021 -0.00002 -0.00009 -0.00011 -3.08177 D25 0.98814 0.00023 -0.00002 -0.00004 -0.00006 0.98808 D26 3.07385 0.00023 0.00000 -0.00010 -0.00010 3.07375 D27 -1.09741 0.00022 -0.00005 -0.00008 -0.00013 -1.09754 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.453057D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5597 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,11) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.217 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8362 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.1347 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5079 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3235 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5974 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6335 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.501 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 108.8875 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 108.7564 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0911 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3858 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.6421 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7893 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0779 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.4721 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 108.8795 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 105.395 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.187 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8567 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1555 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4886 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3264 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6008 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.1953 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -56.8308 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 56.8667 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -59.6618 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 62.7027 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 176.4002 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 61.309 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -176.3266 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -62.6291 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 10.7998 -DE/DX = 0.0022 ! ! D11 D(1,2,3,8) -110.9018 -DE/DX = 0.0011 ! ! D12 D(1,2,3,9) 134.6181 -DE/DX = 0.0011 ! ! D13 D(10,2,3,4) -110.9078 -DE/DX = 0.0011 ! ! D14 D(10,2,3,8) 127.3906 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 12.9105 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 134.6335 -DE/DX = 0.0011 ! ! D17 D(11,2,3,8) 12.9319 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -101.5482 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.4639 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -59.9614 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 61.0433 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -57.0733 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 62.4293 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -176.5661 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 56.6161 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 176.1187 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -62.8767 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829667 RMS(Int)= 0.00637412 Iteration 2 RMS(Cart)= 0.00004459 RMS(Int)= 0.00637405 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637405 Iteration 1 RMS(Cart)= 0.00546574 RMS(Int)= 0.00419755 Iteration 2 RMS(Cart)= 0.00360053 RMS(Int)= 0.00464555 Iteration 3 RMS(Cart)= 0.00237156 RMS(Int)= 0.00534019 Iteration 4 RMS(Cart)= 0.00156198 RMS(Int)= 0.00591292 Iteration 5 RMS(Cart)= 0.00102873 RMS(Int)= 0.00632622 Iteration 6 RMS(Cart)= 0.00067752 RMS(Int)= 0.00661100 Iteration 7 RMS(Cart)= 0.00044620 RMS(Int)= 0.00680330 Iteration 8 RMS(Cart)= 0.00029386 RMS(Int)= 0.00693182 Iteration 9 RMS(Cart)= 0.00019353 RMS(Int)= 0.00701722 Iteration 10 RMS(Cart)= 0.00012746 RMS(Int)= 0.00707379 Iteration 11 RMS(Cart)= 0.00008394 RMS(Int)= 0.00711118 Iteration 12 RMS(Cart)= 0.00005528 RMS(Int)= 0.00713586 Iteration 13 RMS(Cart)= 0.00003641 RMS(Int)= 0.00715213 Iteration 14 RMS(Cart)= 0.00002398 RMS(Int)= 0.00716287 Iteration 15 RMS(Cart)= 0.00001579 RMS(Int)= 0.00716994 Iteration 16 RMS(Cart)= 0.00001040 RMS(Int)= 0.00717460 Iteration 17 RMS(Cart)= 0.00000685 RMS(Int)= 0.00717767 Iteration 18 RMS(Cart)= 0.00000451 RMS(Int)= 0.00717969 Iteration 19 RMS(Cart)= 0.00000297 RMS(Int)= 0.00718102 Iteration 20 RMS(Cart)= 0.00000196 RMS(Int)= 0.00718190 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.00718247 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104683 -0.081792 -0.103378 2 6 0 0.092278 0.047282 1.412995 3 6 0 1.557871 -0.047947 1.938032 4 6 0 2.673376 0.082219 0.891929 5 1 0 3.654899 0.003657 1.373739 6 1 0 2.615027 -0.705775 0.133515 7 1 0 2.641496 1.046695 0.371096 8 1 0 1.680673 -0.999923 2.471504 9 1 0 1.720647 0.731706 2.692419 10 1 0 -0.341001 0.999126 1.748013 11 1 0 -0.512700 -0.732559 1.891787 12 1 0 -1.168229 0.001699 -0.355616 13 1 0 0.426613 0.703586 -0.651441 14 1 0 0.246542 -1.047973 -0.484889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534549 0.000000 3 C 2.632981 1.559710 0.000000 4 C 2.955528 2.633400 1.534805 0.000000 5 H 4.040251 3.563104 2.172238 1.096221 0.000000 6 H 2.800409 2.927187 2.192395 1.095231 1.767140 7 H 3.006676 2.929656 2.197219 1.096584 1.766411 8 H 3.265039 2.177173 1.098149 2.156745 2.471807 9 H 3.436581 2.181043 1.097021 2.138058 2.451592 10 H 2.156822 1.098169 2.176737 3.264975 4.135004 11 H 2.137911 1.096993 2.181306 3.437246 4.263716 12 H 1.096232 2.172313 3.562992 4.039898 5.123791 13 H 1.095202 2.191896 2.924025 2.795716 3.874672 14 H 1.096547 2.196667 2.930901 3.010396 4.022104 6 7 8 9 10 6 H 0.000000 7 H 1.768699 0.000000 8 H 2.534902 3.086023 0.000000 9 H 3.068266 2.517086 1.746121 0.000000 10 H 3.775101 3.285338 2.933735 2.283376 0.000000 11 H 3.588163 3.927747 2.284391 2.787996 1.746106 12 H 3.879793 4.016731 4.136678 4.262515 2.470714 13 H 2.718752 2.463536 3.771922 3.585626 2.536524 14 H 2.471688 3.294866 3.286229 3.928808 3.085721 11 12 13 14 11 H 0.000000 12 H 2.453503 0.000000 13 H 3.068034 1.767394 0.000000 14 H 2.514861 1.766380 1.768651 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0284632 5.1735246 3.9849573 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9427963849 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000304 -0.003798 -0.000857 Rot= 1.000000 0.000246 -0.000001 -0.000708 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449829773 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208031 0.000365674 0.000010929 2 6 0.000151095 0.001040817 0.000213256 3 6 -0.000265118 -0.001044158 0.000096662 4 6 -0.000142276 -0.000368952 -0.000156782 5 1 -0.000000949 -0.000013517 -0.000005370 6 1 0.000275055 0.000053478 -0.000272813 7 1 -0.000402995 0.000020807 0.000272222 8 1 0.001487669 -0.000222382 -0.001410774 9 1 -0.001557602 -0.000461871 0.001296066 10 1 -0.000246867 0.000225936 -0.002040370 11 1 0.000375356 0.000459354 0.001977238 12 1 0.000011030 0.000015531 -0.000016281 13 1 -0.000037391 -0.000050164 -0.000416997 14 1 0.000144962 -0.000020552 0.000453016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040370 RMS 0.000700057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342058 RMS 0.000601220 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00340 0.00344 0.01136 0.03135 0.04087 Eigenvalues --- 0.04771 0.05326 0.05365 0.05541 0.05610 Eigenvalues --- 0.07639 0.09505 0.11048 0.12687 0.12979 Eigenvalues --- 0.15466 0.15873 0.16000 0.16173 0.16592 Eigenvalues --- 0.21264 0.25914 0.27760 0.30144 0.32988 Eigenvalues --- 0.33387 0.33614 0.33744 0.33841 0.33949 Eigenvalues --- 0.34008 0.34172 0.34599 0.34821 0.35965 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76829229D-04 EMin= 3.40111436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01781176 RMS(Int)= 0.00029867 Iteration 2 RMS(Cart)= 0.00033715 RMS(Int)= 0.00008819 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008819 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89988 -0.00011 0.00000 -0.00021 -0.00021 2.89966 R2 2.07158 0.00000 0.00000 -0.00006 -0.00006 2.07152 R3 2.06963 0.00015 0.00000 -0.00030 -0.00030 2.06933 R4 2.07217 -0.00010 0.00000 0.00037 0.00037 2.07254 R5 2.94742 -0.00051 0.00000 -0.00235 -0.00235 2.94507 R6 2.07524 -0.00033 0.00000 0.00046 0.00046 2.07570 R7 2.07302 0.00033 0.00000 -0.00006 -0.00006 2.07296 R8 2.90036 -0.00010 0.00000 -0.00025 -0.00025 2.90011 R9 2.07520 -0.00033 0.00000 0.00044 0.00044 2.07564 R10 2.07307 0.00033 0.00000 -0.00009 -0.00009 2.07298 R11 2.07156 0.00000 0.00000 -0.00007 -0.00007 2.07149 R12 2.06969 0.00014 0.00000 -0.00035 -0.00035 2.06933 R13 2.07224 -0.00010 0.00000 0.00032 0.00032 2.07256 A1 1.92356 0.00005 0.00000 0.00068 0.00068 1.92424 A2 1.95186 0.00070 0.00000 -0.00087 -0.00087 1.95099 A3 1.95714 -0.00081 0.00000 0.00009 0.00009 1.95723 A4 1.87642 -0.00023 0.00000 0.00038 0.00038 1.87680 A5 1.87319 0.00027 0.00000 -0.00014 -0.00014 1.87305 A6 1.87797 0.00002 0.00000 -0.00012 -0.00012 1.87785 A7 2.03544 -0.00063 0.00000 -0.00150 -0.00167 2.03377 A8 1.90046 -0.00089 0.00000 -0.02563 -0.02562 1.87484 A9 1.87623 0.00129 0.00000 0.02763 0.02767 1.90391 A10 1.89754 0.00133 0.00000 0.00022 0.00000 1.89754 A11 1.90486 -0.00098 0.00000 -0.00082 -0.00099 1.90386 A12 1.83945 -0.00008 0.00000 0.00046 0.00067 1.84012 A13 2.03569 -0.00067 0.00000 -0.00177 -0.00195 2.03375 A14 1.89815 0.00134 0.00000 0.00036 0.00013 1.89828 A15 1.90447 -0.00097 0.00000 -0.00049 -0.00066 1.90382 A16 1.90007 -0.00089 0.00000 -0.02584 -0.02584 1.87423 A17 1.87611 0.00131 0.00000 0.02765 0.02769 1.90379 A18 1.83946 -0.00008 0.00000 0.00050 0.00072 1.84018 A19 1.92315 0.00005 0.00000 0.00049 0.00049 1.92364 A20 1.95222 0.00067 0.00000 -0.00109 -0.00109 1.95113 A21 1.95756 -0.00082 0.00000 -0.00011 -0.00011 1.95745 A22 1.87600 -0.00021 0.00000 0.00060 0.00060 1.87660 A23 1.87320 0.00028 0.00000 -0.00004 -0.00004 1.87316 A24 1.87796 0.00004 0.00000 0.00022 0.00022 1.87818 D1 -3.13991 -0.00054 0.00000 0.01069 0.01068 -3.12923 D2 -0.98559 0.00003 0.00000 -0.01131 -0.01118 -0.99677 D3 0.99893 0.00016 0.00000 -0.00929 -0.00940 0.98953 D4 -1.05368 -0.00035 0.00000 0.01106 0.01105 -1.04263 D5 1.10063 0.00023 0.00000 -0.01094 -0.01081 1.08982 D6 3.08516 0.00036 0.00000 -0.00892 -0.00904 3.07612 D7 1.05769 -0.00039 0.00000 0.01035 0.01033 1.06802 D8 -3.07118 0.00018 0.00000 -0.01165 -0.01153 -3.08271 D9 -1.08666 0.00031 0.00000 -0.00964 -0.00975 -1.09641 D10 0.25132 0.00010 0.00000 0.00000 0.00001 0.25133 D11 -1.90465 0.00067 0.00000 0.03567 0.03569 -1.86896 D12 2.38045 0.00057 0.00000 0.03514 0.03512 2.41557 D13 -1.90449 0.00067 0.00000 0.03528 0.03530 -1.86919 D14 2.22272 0.00124 0.00000 0.07094 0.07098 2.29370 D15 0.22464 0.00114 0.00000 0.07042 0.07041 0.29505 D16 2.38075 0.00057 0.00000 0.03505 0.03503 2.41578 D17 0.22477 0.00114 0.00000 0.07072 0.07071 0.29549 D18 -1.77331 0.00104 0.00000 0.07019 0.07015 -1.70316 D19 3.13826 -0.00054 0.00000 0.01125 0.01124 -3.13369 D20 -1.05926 -0.00034 0.00000 0.01163 0.01161 -1.04765 D21 1.05265 -0.00039 0.00000 0.01105 0.01103 1.06368 D22 -0.98994 0.00003 0.00000 -0.01095 -0.01082 -1.00076 D23 1.09573 0.00023 0.00000 -0.01058 -0.01045 1.08528 D24 -3.07555 0.00018 0.00000 -0.01115 -0.01102 -3.08657 D25 0.99435 0.00016 0.00000 -0.00899 -0.00911 0.98525 D26 3.08002 0.00036 0.00000 -0.00862 -0.00873 3.07128 D27 -1.09126 0.00031 0.00000 -0.00920 -0.00931 -1.10057 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057932 0.001800 NO RMS Displacement 0.017847 0.001200 NO Predicted change in Energy=-2.454348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101574 -0.087898 -0.101828 2 6 0 0.092230 0.044285 1.414569 3 6 0 1.556943 -0.044798 1.939442 4 6 0 2.669907 0.088280 0.891196 5 1 0 3.652676 0.002837 1.369203 6 1 0 2.605300 -0.694418 0.128089 7 1 0 2.639981 1.056484 0.376848 8 1 0 1.693796 -1.011569 2.442503 9 1 0 1.705479 0.713219 2.718350 10 1 0 -0.332597 1.010906 1.717357 11 1 0 -0.517147 -0.714003 1.921506 12 1 0 -1.163664 0.001932 -0.357857 13 1 0 0.437000 0.692294 -0.649874 14 1 0 0.244481 -1.057550 -0.479797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534435 0.000000 3 C 2.630460 1.558464 0.000000 4 C 2.949278 2.630641 1.534672 0.000000 5 H 4.033182 3.560975 2.172449 1.096187 0.000000 6 H 2.783504 2.918258 2.191359 1.095044 1.767350 7 H 3.009130 2.931287 2.197156 1.096754 1.766491 8 H 3.248098 2.176348 1.098383 2.137525 2.453203 9 H 3.443927 2.179424 1.096974 2.158509 2.473138 10 H 2.137797 1.098415 2.175820 3.247894 4.125508 11 H 2.158377 1.096963 2.179451 3.444200 4.266886 12 H 1.096201 2.172685 3.561105 4.032847 5.116626 13 H 1.095041 2.191051 2.915842 2.779497 3.859093 14 H 1.096740 2.196779 2.932735 3.012513 4.019827 6 7 8 9 10 6 H 0.000000 7 H 1.768825 0.000000 8 H 2.507576 3.072302 0.000000 9 H 3.082299 2.544357 1.746747 0.000000 10 H 3.750352 3.261175 2.953390 2.290057 0.000000 11 H 3.600889 3.935486 2.290906 2.758983 1.746724 12 H 3.863436 4.014921 4.127261 4.266259 2.452594 13 H 2.688814 2.457625 3.747730 3.599224 2.509497 14 H 2.464722 3.307779 3.262279 3.936785 3.072298 11 12 13 14 11 H 0.000000 12 H 2.475085 0.000000 13 H 3.082217 1.767483 0.000000 14 H 2.542510 1.766421 1.768599 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0137077 5.1917604 3.9943984 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0169768462 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000354 -0.004617 0.001043 Rot= 1.000000 0.000318 0.000004 -0.000854 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450072840 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285184 -0.002989701 0.000329728 2 6 0.000526518 0.005601449 -0.000230950 3 6 -0.000253950 -0.005607171 -0.000549869 4 6 0.000025477 0.002995362 0.000463149 5 1 0.000016293 0.000000160 0.000000928 6 1 0.000007766 -0.000004192 0.000005587 7 1 -0.000010779 0.000009042 -0.000020616 8 1 -0.000001765 -0.000021710 -0.000007661 9 1 -0.000029652 -0.000015053 0.000019966 10 1 0.000009273 0.000011953 -0.000050431 11 1 -0.000013715 0.000020065 0.000016120 12 1 -0.000009945 -0.000000902 0.000005953 13 1 0.000001271 0.000012568 0.000004663 14 1 0.000018390 -0.000011870 0.000013433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005607171 RMS 0.001395890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002679330 RMS 0.000573565 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.45D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 4.0363D+00 5.1729D-01 Trust test= 9.90D-01 RLast= 1.72D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00344 0.01160 0.03138 0.04090 Eigenvalues --- 0.04781 0.05331 0.05370 0.05539 0.05609 Eigenvalues --- 0.07632 0.09519 0.11004 0.12675 0.12981 Eigenvalues --- 0.15432 0.15878 0.15999 0.16173 0.16586 Eigenvalues --- 0.21262 0.25997 0.27755 0.30148 0.32994 Eigenvalues --- 0.33377 0.33616 0.33744 0.33840 0.33949 Eigenvalues --- 0.34008 0.34172 0.34600 0.34820 0.35953 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43735874D-07 EMin= 3.39753535D-03 Quartic linear search produced a step of 0.01735. Iteration 1 RMS(Cart)= 0.00078214 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89966 -0.00007 0.00000 -0.00022 -0.00022 2.89944 R2 2.07152 0.00001 0.00000 0.00003 0.00003 2.07155 R3 2.06933 0.00001 -0.00001 0.00001 0.00000 2.06933 R4 2.07254 0.00001 0.00001 0.00003 0.00004 2.07257 R5 2.94507 -0.00011 -0.00004 -0.00037 -0.00041 2.94466 R6 2.07570 -0.00001 0.00001 0.00000 0.00001 2.07571 R7 2.07296 0.00000 0.00000 -0.00001 -0.00001 2.07295 R8 2.90011 -0.00001 0.00000 -0.00005 -0.00005 2.90006 R9 2.07564 0.00002 0.00001 0.00009 0.00010 2.07574 R10 2.07298 0.00000 0.00000 -0.00001 -0.00001 2.07297 R11 2.07149 0.00001 0.00000 0.00004 0.00004 2.07153 R12 2.06933 0.00000 -0.00001 0.00000 -0.00001 2.06933 R13 2.07256 0.00002 0.00001 0.00007 0.00007 2.07264 A1 1.92424 -0.00001 0.00001 -0.00007 -0.00006 1.92418 A2 1.95099 -0.00001 -0.00002 -0.00017 -0.00019 1.95080 A3 1.95723 -0.00002 0.00000 -0.00002 -0.00002 1.95721 A4 1.87680 0.00001 0.00001 0.00005 0.00006 1.87685 A5 1.87305 0.00002 0.00000 0.00012 0.00012 1.87317 A6 1.87785 0.00002 0.00000 0.00012 0.00012 1.87796 A7 2.03377 0.00001 -0.00003 0.00007 0.00004 2.03381 A8 1.87484 0.00102 -0.00044 -0.00022 -0.00066 1.87417 A9 1.90391 -0.00103 0.00048 -0.00001 0.00047 1.90438 A10 1.89754 -0.00001 0.00000 -0.00013 -0.00013 1.89741 A11 1.90386 0.00004 -0.00002 0.00025 0.00023 1.90409 A12 1.84012 0.00000 0.00001 0.00002 0.00004 1.84015 A13 2.03375 0.00003 -0.00003 0.00020 0.00017 2.03391 A14 1.89828 -0.00003 0.00000 -0.00016 -0.00016 1.89812 A15 1.90382 0.00001 -0.00001 -0.00007 -0.00008 1.90373 A16 1.87423 0.00103 -0.00045 0.00012 -0.00033 1.87390 A17 1.90379 -0.00102 0.00048 0.00000 0.00048 1.90427 A18 1.84018 -0.00001 0.00001 -0.00012 -0.00010 1.84007 A19 1.92364 0.00002 0.00001 0.00014 0.00015 1.92379 A20 1.95113 0.00000 -0.00002 -0.00012 -0.00014 1.95099 A21 1.95745 0.00000 0.00000 0.00009 0.00009 1.95754 A22 1.87660 -0.00001 0.00001 -0.00007 -0.00006 1.87655 A23 1.87316 0.00000 0.00000 0.00004 0.00004 1.87320 A24 1.87818 0.00000 0.00000 -0.00009 -0.00009 1.87809 D1 -3.12923 -0.00053 0.00019 -0.00109 -0.00091 -3.13013 D2 -0.99677 0.00026 -0.00019 -0.00138 -0.00157 -0.99835 D3 0.98953 0.00027 -0.00016 -0.00147 -0.00164 0.98789 D4 -1.04263 -0.00054 0.00019 -0.00119 -0.00100 -1.04363 D5 1.08982 0.00025 -0.00019 -0.00148 -0.00167 1.08815 D6 3.07612 0.00026 -0.00016 -0.00158 -0.00173 3.07439 D7 1.06802 -0.00053 0.00018 -0.00118 -0.00100 1.06702 D8 -3.08271 0.00025 -0.00020 -0.00147 -0.00167 -3.08438 D9 -1.09641 0.00027 -0.00017 -0.00156 -0.00173 -1.09814 D10 0.25133 0.00268 0.00000 0.00000 0.00000 0.25133 D11 -1.86896 0.00132 0.00062 -0.00017 0.00045 -1.86852 D12 2.41557 0.00134 0.00061 0.00009 0.00070 2.41627 D13 -1.86919 0.00134 0.00061 0.00034 0.00095 -1.86824 D14 2.29370 -0.00002 0.00123 0.00017 0.00140 2.29510 D15 0.29505 0.00000 0.00122 0.00043 0.00165 0.29670 D16 2.41578 0.00134 0.00061 0.00025 0.00086 2.41664 D17 0.29549 -0.00002 0.00123 0.00008 0.00130 0.29679 D18 -1.70316 -0.00001 0.00122 0.00034 0.00156 -1.70160 D19 -3.13369 -0.00054 0.00020 -0.00142 -0.00123 -3.13491 D20 -1.04765 -0.00054 0.00020 -0.00149 -0.00129 -1.04894 D21 1.06368 -0.00055 0.00019 -0.00163 -0.00144 1.06225 D22 -1.00076 0.00026 -0.00019 -0.00140 -0.00158 -1.00234 D23 1.08528 0.00026 -0.00018 -0.00147 -0.00165 1.08364 D24 -3.08657 0.00025 -0.00019 -0.00161 -0.00180 -3.08837 D25 0.98525 0.00028 -0.00016 -0.00148 -0.00164 0.98361 D26 3.07128 0.00028 -0.00015 -0.00155 -0.00170 3.06958 D27 -1.10057 0.00027 -0.00016 -0.00169 -0.00185 -1.10242 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-1.885658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101577 -0.087743 -0.101730 2 6 0 0.092332 0.044256 1.414552 3 6 0 1.556851 -0.044941 1.939294 4 6 0 2.669945 0.088160 0.891228 5 1 0 3.652754 0.003866 1.369401 6 1 0 2.606036 -0.695280 0.128831 7 1 0 2.639348 1.055859 0.375888 8 1 0 1.693643 -1.012050 2.441838 9 1 0 1.705152 0.712535 2.718768 10 1 0 -0.331988 1.011312 1.716679 11 1 0 -0.517459 -0.713389 1.921939 12 1 0 -1.163811 0.001259 -0.357516 13 1 0 0.436249 0.693159 -0.649502 14 1 0 0.245337 -1.057005 -0.479965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534319 0.000000 3 C 2.630208 1.558245 0.000000 4 C 2.949278 2.630567 1.534645 0.000000 5 H 4.033313 3.560937 2.172548 1.096207 0.000000 6 H 2.784497 2.918681 2.191234 1.095040 1.767325 7 H 3.008091 2.930777 2.197225 1.096792 1.766565 8 H 3.247598 2.176074 1.098436 2.137293 2.453634 9 H 3.443823 2.179166 1.096969 2.158836 2.473086 10 H 2.137199 1.098419 2.175533 3.247334 4.124769 11 H 2.158616 1.096956 2.179423 3.444472 4.267367 12 H 1.096216 2.172548 3.560825 4.032939 5.116790 13 H 1.095043 2.190816 2.915889 2.780156 3.859663 14 H 1.096759 2.196675 2.932091 3.011693 4.019464 6 7 8 9 10 6 H 0.000000 7 H 1.768795 0.000000 8 H 2.506553 3.072256 0.000000 9 H 3.082419 2.545522 1.746715 0.000000 10 H 3.750427 3.260145 2.953477 2.289845 0.000000 11 H 3.601636 3.935218 2.290953 2.758295 1.746746 12 H 3.864381 4.014234 4.126526 4.266190 2.452431 13 H 2.691011 2.456953 3.747688 3.599408 2.508032 14 H 2.464625 3.305747 3.261371 3.936270 3.071886 11 12 13 14 11 H 0.000000 12 H 2.474754 0.000000 13 H 3.082247 1.767533 0.000000 14 H 2.543437 1.766526 1.768690 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0153110 5.1920659 3.9947600 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0221519513 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000003 0.000088 0.000001 Rot= 1.000000 -0.000018 -0.000003 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.450073033 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293835 -0.003059136 0.000291850 2 6 0.000463795 0.005733261 -0.000242675 3 6 -0.000198388 -0.005723464 -0.000468685 4 6 0.000030734 0.003048579 0.000433948 5 1 -0.000002977 0.000001088 0.000003799 6 1 0.000002397 -0.000004541 -0.000000618 7 1 -0.000000027 -0.000004681 0.000001067 8 1 -0.000001393 0.000003680 -0.000000522 9 1 0.000000973 0.000001102 -0.000000574 10 1 -0.000005811 0.000005067 0.000000008 11 1 -0.000005230 0.000003516 -0.000003087 12 1 0.000004399 -0.000002989 -0.000005331 13 1 0.000002563 -0.000001708 -0.000005469 14 1 0.000002799 0.000000227 -0.000003711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733261 RMS 0.001424067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725702 RMS 0.000583168 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-07 DEPred=-1.89D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.41D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00311 0.00345 0.01175 0.03179 0.04113 Eigenvalues --- 0.04781 0.05330 0.05363 0.05541 0.05608 Eigenvalues --- 0.07708 0.09512 0.11016 0.12677 0.12968 Eigenvalues --- 0.15450 0.15953 0.16037 0.16178 0.16590 Eigenvalues --- 0.21356 0.26224 0.27761 0.30462 0.32939 Eigenvalues --- 0.33366 0.33623 0.33777 0.33834 0.33945 Eigenvalues --- 0.34029 0.34172 0.34653 0.34801 0.35630 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.90510835D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01950 -0.01950 Iteration 1 RMS(Cart)= 0.00012967 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89944 0.00002 0.00000 0.00006 0.00005 2.89949 R2 2.07155 0.00000 0.00000 0.00000 0.00000 2.07154 R3 2.06933 0.00000 0.00000 0.00000 0.00000 2.06934 R4 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R5 2.94466 -0.00002 -0.00001 -0.00005 -0.00006 2.94460 R6 2.07571 0.00001 0.00000 0.00002 0.00002 2.07573 R7 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R8 2.90006 -0.00001 0.00000 -0.00001 -0.00001 2.90005 R9 2.07574 0.00000 0.00000 -0.00001 -0.00001 2.07574 R10 2.07297 0.00000 0.00000 -0.00001 -0.00001 2.07296 R11 2.07153 0.00000 0.00000 -0.00001 -0.00001 2.07152 R12 2.06933 0.00001 0.00000 0.00002 0.00002 2.06934 R13 2.07264 0.00000 0.00000 -0.00001 -0.00001 2.07263 A1 1.92418 0.00000 0.00000 0.00000 -0.00001 1.92417 A2 1.95080 0.00000 0.00000 0.00001 0.00001 1.95081 A3 1.95721 0.00001 0.00000 0.00004 0.00004 1.95725 A4 1.87685 0.00000 0.00000 -0.00002 -0.00002 1.87683 A5 1.87317 0.00000 0.00000 -0.00001 -0.00001 1.87316 A6 1.87796 0.00000 0.00000 -0.00002 -0.00002 1.87795 A7 2.03381 0.00001 0.00000 0.00001 0.00001 2.03382 A8 1.87417 0.00106 -0.00001 0.00004 0.00003 1.87420 A9 1.90438 -0.00105 0.00001 -0.00004 -0.00003 1.90435 A10 1.89741 -0.00003 0.00000 0.00003 0.00003 1.89743 A11 1.90409 0.00004 0.00000 -0.00001 0.00000 1.90409 A12 1.84015 -0.00001 0.00000 -0.00004 -0.00004 1.84012 A13 2.03391 0.00000 0.00000 -0.00005 -0.00005 2.03386 A14 1.89812 -0.00002 0.00000 0.00002 0.00002 1.89814 A15 1.90373 0.00005 0.00000 0.00007 0.00007 1.90380 A16 1.87390 0.00106 -0.00001 -0.00004 -0.00005 1.87386 A17 1.90427 -0.00105 0.00001 -0.00001 0.00000 1.90428 A18 1.84007 -0.00001 0.00000 0.00001 0.00001 1.84008 A19 1.92379 0.00000 0.00000 0.00001 0.00002 1.92381 A20 1.95099 0.00000 0.00000 0.00002 0.00002 1.95100 A21 1.95754 0.00000 0.00000 -0.00001 -0.00001 1.95753 A22 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A23 1.87320 0.00000 0.00000 0.00000 0.00000 1.87320 A24 1.87809 0.00000 0.00000 -0.00003 -0.00003 1.87806 D1 -3.13013 -0.00054 -0.00002 -0.00027 -0.00029 -3.13042 D2 -0.99835 0.00026 -0.00003 -0.00019 -0.00022 -0.99857 D3 0.98789 0.00028 -0.00003 -0.00023 -0.00027 0.98762 D4 -1.04363 -0.00054 -0.00002 -0.00029 -0.00031 -1.04394 D5 1.08815 0.00026 -0.00003 -0.00021 -0.00025 1.08791 D6 3.07439 0.00028 -0.00003 -0.00025 -0.00029 3.07410 D7 1.06702 -0.00054 -0.00002 -0.00028 -0.00029 1.06673 D8 -3.08438 0.00026 -0.00003 -0.00020 -0.00023 -3.08461 D9 -1.09814 0.00028 -0.00003 -0.00024 -0.00028 -1.09842 D10 0.25133 0.00273 0.00000 0.00000 0.00000 0.25133 D11 -1.86852 0.00135 0.00001 0.00008 0.00008 -1.86843 D12 2.41627 0.00135 0.00001 0.00001 0.00003 2.41630 D13 -1.86824 0.00134 0.00002 -0.00008 -0.00006 -1.86830 D14 2.29510 -0.00004 0.00003 -0.00001 0.00002 2.29512 D15 0.29670 -0.00004 0.00003 -0.00007 -0.00003 0.29667 D16 2.41664 0.00135 0.00002 -0.00005 -0.00003 2.41661 D17 0.29679 -0.00003 0.00003 0.00003 0.00005 0.29684 D18 -1.70160 -0.00003 0.00003 -0.00003 0.00000 -1.70161 D19 -3.13491 -0.00054 -0.00002 -0.00011 -0.00013 -3.13505 D20 -1.04894 -0.00054 -0.00003 -0.00009 -0.00011 -1.04905 D21 1.06225 -0.00054 -0.00003 -0.00012 -0.00014 1.06210 D22 -1.00234 0.00026 -0.00003 -0.00015 -0.00018 -1.00252 D23 1.08364 0.00026 -0.00003 -0.00013 -0.00016 1.08347 D24 -3.08837 0.00026 -0.00004 -0.00016 -0.00019 -3.08856 D25 0.98361 0.00028 -0.00003 -0.00016 -0.00019 0.98341 D26 3.06958 0.00028 -0.00003 -0.00014 -0.00017 3.06941 D27 -1.10242 0.00028 -0.00004 -0.00017 -0.00020 -1.10263 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.006747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.095 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.095 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.2472 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7728 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.1398 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5357 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3246 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5994 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5288 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.3822 -DE/DX = 0.0011 ! ! A9 A(1,2,11) 109.1128 -DE/DX = -0.0011 ! ! A10 A(3,2,10) 108.7135 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0965 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.4331 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5346 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7541 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0758 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.3667 -DE/DX = 0.0011 ! ! A17 A(4,3,9) 109.1068 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.4283 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.225 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7834 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1588 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5182 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3264 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6064 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.3433 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -57.201 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 56.6019 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -59.7958 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 62.3465 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 176.1495 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 61.1358 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) -176.7219 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -62.919 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 14.4001 -DE/DX = 0.0027 ! ! D11 D(1,2,3,8) -107.0582 -DE/DX = 0.0013 ! ! D12 D(1,2,3,9) 138.4422 -DE/DX = 0.0013 ! ! D13 D(10,2,3,4) -107.0424 -DE/DX = 0.0013 ! ! D14 D(10,2,3,8) 131.4993 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 16.9998 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 138.4632 -DE/DX = 0.0013 ! ! D17 D(11,2,3,8) 17.0049 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -97.4947 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6173 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.0996 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 60.8622 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -57.4299 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 62.0877 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) -176.9505 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 56.3565 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 175.8741 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -63.1641 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833380 RMS(Int)= 0.00637389 Iteration 2 RMS(Cart)= 0.00004447 RMS(Int)= 0.00637382 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637382 Iteration 1 RMS(Cart)= 0.00549116 RMS(Int)= 0.00419776 Iteration 2 RMS(Cart)= 0.00361767 RMS(Int)= 0.00464575 Iteration 3 RMS(Cart)= 0.00238305 RMS(Int)= 0.00534044 Iteration 4 RMS(Cart)= 0.00156965 RMS(Int)= 0.00591324 Iteration 5 RMS(Cart)= 0.00103385 RMS(Int)= 0.00632662 Iteration 6 RMS(Cart)= 0.00068092 RMS(Int)= 0.00661147 Iteration 7 RMS(Cart)= 0.00044847 RMS(Int)= 0.00680382 Iteration 8 RMS(Cart)= 0.00029536 RMS(Int)= 0.00693238 Iteration 9 RMS(Cart)= 0.00019453 RMS(Int)= 0.00701782 Iteration 10 RMS(Cart)= 0.00012812 RMS(Int)= 0.00707440 Iteration 11 RMS(Cart)= 0.00008438 RMS(Int)= 0.00711181 Iteration 12 RMS(Cart)= 0.00005557 RMS(Int)= 0.00713650 Iteration 13 RMS(Cart)= 0.00003660 RMS(Int)= 0.00715279 Iteration 14 RMS(Cart)= 0.00002410 RMS(Int)= 0.00716352 Iteration 15 RMS(Cart)= 0.00001588 RMS(Int)= 0.00717060 Iteration 16 RMS(Cart)= 0.00001046 RMS(Int)= 0.00717526 Iteration 17 RMS(Cart)= 0.00000689 RMS(Int)= 0.00717833 Iteration 18 RMS(Cart)= 0.00000454 RMS(Int)= 0.00718036 Iteration 19 RMS(Cart)= 0.00000299 RMS(Int)= 0.00718169 Iteration 20 RMS(Cart)= 0.00000197 RMS(Int)= 0.00718257 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00718314 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106497 -0.102294 -0.101491 2 6 0 0.094654 0.059096 1.411054 3 6 0 1.557296 -0.059718 1.935145 4 6 0 2.673570 0.102687 0.894588 5 1 0 3.654952 0.006778 1.373508 6 1 0 2.613084 -0.660157 0.111250 7 1 0 2.643402 1.083821 0.405211 8 1 0 1.675900 -1.032372 2.431601 9 1 0 1.720167 0.689904 2.719300 10 1 0 -0.311803 1.031659 1.720080 11 1 0 -0.529326 -0.690708 1.912830 12 1 0 -1.168058 -0.001845 -0.355844 13 1 0 0.441800 0.658027 -0.667606 14 1 0 0.223668 -1.084879 -0.459921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534374 0.000000 3 C 2.630191 1.558239 0.000000 4 C 2.960230 2.630483 1.534667 0.000000 5 H 4.041784 3.560880 2.172560 1.096208 0.000000 6 H 2.784347 2.923919 2.191303 1.095084 1.767367 7 H 3.037360 2.925388 2.197273 1.096824 1.766594 8 H 3.233966 2.175582 1.098449 2.155484 2.473062 9 H 3.452701 2.179844 1.096977 2.140882 2.453815 10 H 2.155486 1.098445 2.175060 3.233709 4.111646 11 H 2.140680 1.096967 2.180054 3.453235 4.276159 12 H 1.096219 2.172575 3.560833 4.041362 5.123685 13 H 1.095081 2.190903 2.921267 2.780225 3.861945 14 H 1.096793 2.196787 2.926749 3.040893 4.040654 6 7 8 9 10 6 H 0.000000 7 H 1.768839 0.000000 8 H 2.529997 3.085545 0.000000 9 H 3.069510 2.522408 1.746701 0.000000 10 H 3.742397 3.234940 2.952532 2.290008 0.000000 11 H 3.622343 3.935489 2.291043 2.759837 1.746716 12 H 3.866340 4.035480 4.113384 4.275145 2.471995 13 H 2.656821 2.485817 3.739724 3.620272 2.531514 14 H 2.493177 3.362562 3.236145 3.936599 3.085266 11 12 13 14 11 H 0.000000 12 H 2.455482 0.000000 13 H 3.069336 1.767560 0.000000 14 H 2.520381 1.766549 1.768739 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0560009 5.1642619 3.9901594 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9710875850 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.50D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000422 -0.003748 -0.001135 Rot= 1.000000 0.000253 0.000003 -0.000694 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450377328 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186583 -0.000198470 0.000093917 2 6 0.000296292 0.002096590 0.000219086 3 6 -0.000373566 -0.002100810 0.000019195 4 6 -0.000175548 0.000193453 -0.000074540 5 1 -0.000000248 -0.000015195 -0.000011073 6 1 0.000268991 0.000048233 -0.000281148 7 1 -0.000418090 0.000001780 0.000266307 8 1 0.001474370 -0.000169836 -0.001415298 9 1 -0.001555764 -0.000482825 0.001255679 10 1 -0.000236507 0.000180640 -0.002042333 11 1 0.000393498 0.000488188 0.001954639 12 1 0.000013696 0.000015482 -0.000018350 13 1 -0.000030520 -0.000045727 -0.000427686 14 1 0.000156813 -0.000011504 0.000461602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100810 RMS 0.000801417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365478 RMS 0.000620420 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00311 0.00345 0.01175 0.03189 0.04108 Eigenvalues --- 0.04771 0.05330 0.05363 0.05541 0.05609 Eigenvalues --- 0.07705 0.09479 0.11018 0.12676 0.12967 Eigenvalues --- 0.15451 0.15954 0.16037 0.16177 0.16590 Eigenvalues --- 0.21364 0.26156 0.27764 0.30466 0.32935 Eigenvalues --- 0.33371 0.33622 0.33777 0.33834 0.33945 Eigenvalues --- 0.34029 0.34173 0.34652 0.34799 0.35622 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.64342283D-04 EMin= 3.10978578D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01705048 RMS(Int)= 0.00028197 Iteration 2 RMS(Cart)= 0.00031323 RMS(Int)= 0.00008388 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008388 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89955 -0.00013 0.00000 0.00082 0.00082 2.90036 R2 2.07155 -0.00001 0.00000 -0.00014 -0.00014 2.07141 R3 2.06940 0.00017 0.00000 -0.00014 -0.00014 2.06927 R4 2.07264 -0.00010 0.00000 0.00029 0.00029 2.07293 R5 2.94464 -0.00062 0.00000 -0.00390 -0.00390 2.94074 R6 2.07576 -0.00033 0.00000 0.00086 0.00086 2.07662 R7 2.07297 0.00034 0.00000 -0.00001 -0.00001 2.07295 R8 2.90010 -0.00014 0.00000 -0.00053 -0.00053 2.89957 R9 2.07577 -0.00033 0.00000 0.00032 0.00032 2.07609 R10 2.07299 0.00033 0.00000 -0.00019 -0.00019 2.07280 R11 2.07153 0.00000 0.00000 -0.00021 -0.00021 2.07132 R12 2.06941 0.00015 0.00000 0.00005 0.00005 2.06946 R13 2.07270 -0.00010 0.00000 0.00018 0.00018 2.07288 A1 1.92414 0.00005 0.00000 0.00062 0.00062 1.92476 A2 1.95082 0.00070 0.00000 -0.00058 -0.00058 1.95024 A3 1.95726 -0.00082 0.00000 0.00065 0.00065 1.95791 A4 1.87684 -0.00023 0.00000 -0.00008 -0.00008 1.87676 A5 1.87316 0.00028 0.00000 -0.00023 -0.00023 1.87292 A6 1.87795 0.00002 0.00000 -0.00041 -0.00041 1.87754 A7 2.03374 -0.00076 0.00000 -0.00172 -0.00187 2.03187 A8 1.89858 -0.00067 0.00000 -0.02430 -0.02429 1.87429 A9 1.88016 0.00114 0.00000 0.02654 0.02658 1.90674 A10 1.89676 0.00135 0.00000 0.00097 0.00078 1.89753 A11 1.90494 -0.00094 0.00000 -0.00138 -0.00153 1.90341 A12 1.84006 -0.00009 0.00000 0.00012 0.00031 1.84037 A13 2.03379 -0.00080 0.00000 -0.00328 -0.00346 2.03033 A14 1.89745 0.00137 0.00000 0.00102 0.00077 1.89822 A15 1.90465 -0.00093 0.00000 0.00054 0.00040 1.90505 A16 1.89823 -0.00065 0.00000 -0.02590 -0.02591 1.87232 A17 1.88007 0.00116 0.00000 0.02716 0.02721 1.90728 A18 1.84002 -0.00009 0.00000 0.00094 0.00115 1.84117 A19 1.92378 0.00006 0.00000 0.00105 0.00105 1.92483 A20 1.95101 0.00066 0.00000 -0.00064 -0.00064 1.95037 A21 1.95755 -0.00083 0.00000 -0.00060 -0.00060 1.95695 A22 1.87655 -0.00021 0.00000 0.00051 0.00051 1.87707 A23 1.87320 0.00028 0.00000 0.00014 0.00014 1.87335 A24 1.87806 0.00004 0.00000 -0.00043 -0.00043 1.87763 D1 3.14032 -0.00064 0.00000 0.00365 0.00364 -3.13923 D2 -0.99241 0.00006 0.00000 -0.01622 -0.01611 -1.00852 D3 0.99392 0.00022 0.00000 -0.01461 -0.01471 0.97920 D4 -1.05640 -0.00044 0.00000 0.00358 0.00357 -1.05283 D5 1.09406 0.00026 0.00000 -0.01629 -0.01617 1.07789 D6 3.08039 0.00041 0.00000 -0.01468 -0.01478 3.06561 D7 1.05428 -0.00050 0.00000 0.00310 0.00309 1.05737 D8 -3.07844 0.00021 0.00000 -0.01677 -0.01666 -3.09510 D9 -1.09211 0.00036 0.00000 -0.01516 -0.01526 -1.10738 D10 0.31416 0.00058 0.00000 0.00000 0.00000 0.31416 D11 -1.83739 0.00091 0.00000 0.03619 0.03621 -1.80118 D12 2.44733 0.00079 0.00000 0.03424 0.03422 2.48155 D13 -1.83725 0.00091 0.00000 0.03293 0.03294 -1.80431 D14 2.29439 0.00125 0.00000 0.06911 0.06915 2.36354 D15 0.29593 0.00112 0.00000 0.06716 0.06716 0.36309 D16 2.44764 0.00079 0.00000 0.03300 0.03297 2.48061 D17 0.29610 0.00113 0.00000 0.06918 0.06918 0.36528 D18 -1.70237 0.00100 0.00000 0.06723 0.06719 -1.63518 D19 3.13569 -0.00064 0.00000 0.00731 0.00728 -3.14022 D20 -1.06151 -0.00044 0.00000 0.00824 0.00821 -1.05329 D21 1.04966 -0.00050 0.00000 0.00681 0.00678 1.05644 D22 -0.99636 0.00006 0.00000 -0.01496 -0.01482 -1.01118 D23 1.08963 0.00027 0.00000 -0.01403 -0.01389 1.07574 D24 -3.08239 0.00021 0.00000 -0.01546 -0.01533 -3.09771 D25 0.98970 0.00022 0.00000 -0.01288 -0.01298 0.97672 D26 3.07570 0.00042 0.00000 -0.01194 -0.01205 3.06365 D27 -1.09632 0.00036 0.00000 -0.01338 -0.01349 -1.10981 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.055055 0.001800 NO RMS Displacement 0.017095 0.001200 NO Predicted change in Energy=-2.387906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101952 -0.107151 -0.099864 2 6 0 0.095176 0.057577 1.413289 3 6 0 1.555834 -0.056947 1.937729 4 6 0 2.668497 0.106973 0.893961 5 1 0 3.651797 0.007402 1.367916 6 1 0 2.602466 -0.652531 0.107795 7 1 0 2.637805 1.090049 0.408314 8 1 0 1.687819 -1.043321 2.403140 9 1 0 1.706432 0.670357 2.744876 10 1 0 -0.302973 1.043458 1.690946 11 1 0 -0.533038 -0.670433 1.941179 12 1 0 -1.162459 -0.006227 -0.358076 13 1 0 0.448906 0.651483 -0.665617 14 1 0 0.228499 -1.090689 -0.455885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534806 0.000000 3 C 2.627272 1.556172 0.000000 4 C 2.951088 2.625665 1.534385 0.000000 5 H 4.032138 3.557264 2.172991 1.096097 0.000000 6 H 2.766666 2.914631 2.190620 1.095109 1.767629 7 H 3.032788 2.922487 2.196672 1.096920 1.766675 8 H 3.216321 2.174463 1.098618 2.136007 2.456200 9 H 3.459382 2.178249 1.096877 2.160754 2.473858 10 H 2.138064 1.098899 2.174156 3.215870 4.100972 11 H 2.160783 1.096959 2.177100 3.457000 4.277959 12 H 1.096145 2.173350 3.558427 4.031951 5.114323 13 H 1.095010 2.190822 2.916259 2.766831 3.848195 14 H 1.096947 2.197749 2.925718 3.034809 4.031256 6 7 8 9 10 6 H 0.000000 7 H 1.768656 0.000000 8 H 2.501580 3.071330 0.000000 9 H 3.083360 2.550121 1.747519 0.000000 10 H 3.718108 3.208659 2.970710 2.299496 0.000000 11 H 3.632218 3.937412 2.298838 2.731094 1.747275 12 H 3.848299 4.028794 4.101702 4.279791 2.457447 13 H 2.633712 2.477286 3.718135 3.634995 2.504467 14 H 2.479000 3.362620 3.210277 3.940868 3.073423 11 12 13 14 11 H 0.000000 12 H 2.474654 0.000000 13 H 3.083353 1.767388 0.000000 14 H 2.549994 1.766461 1.768538 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0317212 5.1906685 4.0035085 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0717662911 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.48D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000188 -0.003555 0.001386 Rot= 1.000000 0.000330 0.000058 -0.000619 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450612894 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397601 -0.003240352 0.000607034 2 6 0.000405273 0.006315054 -0.000457972 3 6 -0.000069984 -0.006500452 -0.000942430 4 6 0.000141362 0.003437923 0.000477428 5 1 0.000058699 -0.000013842 0.000023780 6 1 -0.000004020 0.000042444 0.000126175 7 1 0.000018852 0.000063621 -0.000011716 8 1 -0.000077066 -0.000040073 0.000081730 9 1 -0.000100576 0.000043824 0.000045199 10 1 0.000081304 -0.000079476 -0.000165063 11 1 -0.000043778 0.000003391 0.000031900 12 1 -0.000042798 0.000015289 0.000023916 13 1 0.000015044 -0.000008186 0.000040065 14 1 0.000015290 -0.000039164 0.000119954 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500452 RMS 0.001593253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003092221 RMS 0.000666858 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-2.39D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.0363D+00 5.0920D-01 Trust test= 9.86D-01 RLast= 1.70D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00345 0.01184 0.03196 0.04118 Eigenvalues --- 0.04781 0.05332 0.05366 0.05536 0.05603 Eigenvalues --- 0.07687 0.09486 0.11008 0.12659 0.12975 Eigenvalues --- 0.15377 0.15962 0.16062 0.16174 0.16580 Eigenvalues --- 0.21355 0.26302 0.27755 0.30507 0.32933 Eigenvalues --- 0.33354 0.33623 0.33774 0.33839 0.33949 Eigenvalues --- 0.34035 0.34173 0.34683 0.34844 0.35668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91555375D-06 EMin= 3.13286376D-03 Quartic linear search produced a step of 0.01199. Iteration 1 RMS(Cart)= 0.00167460 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90036 -0.00038 0.00001 -0.00120 -0.00119 2.89917 R2 2.07141 0.00004 0.00000 0.00010 0.00010 2.07151 R3 2.06927 -0.00002 0.00000 -0.00005 -0.00006 2.06921 R4 2.07293 0.00000 0.00000 -0.00002 -0.00002 2.07291 R5 2.94074 0.00012 -0.00005 0.00041 0.00036 2.94110 R6 2.07662 -0.00014 0.00001 -0.00042 -0.00041 2.07621 R7 2.07295 0.00004 0.00000 0.00013 0.00013 2.07308 R8 2.89957 0.00012 -0.00001 0.00026 0.00026 2.89983 R9 2.07609 0.00006 0.00000 0.00022 0.00022 2.07631 R10 2.07280 0.00005 0.00000 0.00020 0.00020 2.07300 R11 2.07132 0.00006 0.00000 0.00016 0.00016 2.07148 R12 2.06946 -0.00012 0.00000 -0.00036 -0.00036 2.06910 R13 2.07288 0.00006 0.00000 0.00014 0.00014 2.07302 A1 1.92476 -0.00002 0.00001 -0.00006 -0.00006 1.92471 A2 1.95024 -0.00002 -0.00001 -0.00008 -0.00009 1.95015 A3 1.95791 -0.00016 0.00001 -0.00097 -0.00096 1.95695 A4 1.87676 0.00004 0.00000 0.00041 0.00041 1.87717 A5 1.87292 0.00008 0.00000 0.00034 0.00034 1.87326 A6 1.87754 0.00009 0.00000 0.00044 0.00043 1.87797 A7 2.03187 0.00005 -0.00002 0.00003 0.00001 2.03187 A8 1.87429 0.00111 -0.00029 -0.00134 -0.00163 1.87266 A9 1.90674 -0.00119 0.00032 0.00062 0.00094 1.90767 A10 1.89753 -0.00003 0.00001 -0.00061 -0.00060 1.89693 A11 1.90341 0.00006 -0.00002 0.00093 0.00091 1.90433 A12 1.84037 0.00002 0.00000 0.00035 0.00036 1.84073 A13 2.03033 0.00028 -0.00004 0.00121 0.00117 2.03150 A14 1.89822 -0.00015 0.00001 -0.00062 -0.00062 1.89760 A15 1.90505 -0.00012 0.00000 -0.00140 -0.00140 1.90365 A16 1.87232 0.00121 -0.00031 0.00109 0.00078 1.87310 A17 1.90728 -0.00124 0.00033 0.00002 0.00034 1.90763 A18 1.84117 0.00002 0.00001 -0.00040 -0.00038 1.84079 A19 1.92483 0.00001 0.00001 -0.00009 -0.00008 1.92475 A20 1.95037 -0.00006 -0.00001 -0.00051 -0.00052 1.94985 A21 1.95695 0.00002 -0.00001 0.00020 0.00019 1.95714 A22 1.87707 0.00001 0.00001 -0.00006 -0.00005 1.87702 A23 1.87335 -0.00001 0.00000 -0.00002 -0.00002 1.87333 A24 1.87763 0.00004 -0.00001 0.00050 0.00049 1.87812 D1 -3.13923 -0.00059 0.00004 0.00351 0.00355 -3.13568 D2 -1.00852 0.00028 -0.00019 0.00169 0.00150 -1.00702 D3 0.97920 0.00029 -0.00018 0.00171 0.00153 0.98074 D4 -1.05283 -0.00056 0.00004 0.00394 0.00398 -1.04885 D5 1.07789 0.00031 -0.00019 0.00212 0.00193 1.07982 D6 3.06561 0.00031 -0.00018 0.00214 0.00196 3.06757 D7 1.05737 -0.00057 0.00004 0.00376 0.00379 1.06117 D8 -3.09510 0.00030 -0.00020 0.00194 0.00174 -3.09336 D9 -1.10738 0.00030 -0.00018 0.00196 0.00177 -1.10560 D10 0.31416 0.00309 0.00000 0.00000 0.00000 0.31416 D11 -1.80118 0.00143 0.00043 -0.00179 -0.00135 -1.80253 D12 2.48155 0.00154 0.00041 -0.00023 0.00018 2.48173 D13 -1.80431 0.00161 0.00040 0.00222 0.00262 -1.80169 D14 2.36354 -0.00005 0.00083 0.00043 0.00127 2.36481 D15 0.36309 0.00006 0.00081 0.00199 0.00279 0.36588 D16 2.48061 0.00158 0.00040 0.00163 0.00203 2.48264 D17 0.36528 -0.00009 0.00083 -0.00015 0.00068 0.36595 D18 -1.63518 0.00003 0.00081 0.00140 0.00221 -1.63297 D19 -3.14022 -0.00062 0.00009 0.00014 0.00023 -3.13999 D20 -1.05329 -0.00065 0.00010 -0.00032 -0.00023 -1.05352 D21 1.05644 -0.00063 0.00008 0.00009 0.00017 1.05661 D22 -1.01118 0.00031 -0.00018 0.00099 0.00082 -1.01037 D23 1.07574 0.00028 -0.00017 0.00053 0.00036 1.07610 D24 -3.09771 0.00030 -0.00018 0.00095 0.00076 -3.09695 D25 0.97672 0.00035 -0.00016 0.00110 0.00095 0.97767 D26 3.06365 0.00032 -0.00014 0.00064 0.00049 3.06414 D27 -1.10981 0.00034 -0.00016 0.00106 0.00089 -1.10892 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.006510 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-1.494252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102695 -0.107399 -0.099529 2 6 0 0.094915 0.056446 1.413020 3 6 0 1.556070 -0.057351 1.936800 4 6 0 2.669477 0.107822 0.893824 5 1 0 3.652531 0.008233 1.368479 6 1 0 2.604093 -0.651463 0.107658 7 1 0 2.638874 1.091259 0.408736 8 1 0 1.687954 -1.043654 2.402672 9 1 0 1.705001 0.669968 2.744387 10 1 0 -0.302264 1.042847 1.689370 11 1 0 -0.533785 -0.670662 1.941716 12 1 0 -1.163001 -0.003478 -0.357601 13 1 0 0.450585 0.649561 -0.665105 14 1 0 0.225054 -1.092130 -0.454720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534177 0.000000 3 C 2.626907 1.556365 0.000000 4 C 2.952627 2.626895 1.534522 0.000000 5 H 4.033626 3.558222 2.173117 1.096181 0.000000 6 H 2.768688 2.915662 2.190225 1.094918 1.767510 7 H 3.035015 2.924236 2.196987 1.096994 1.766792 8 H 3.216210 2.174260 1.098737 2.136798 2.456743 9 H 3.458312 2.177458 1.096982 2.161205 2.474650 10 H 2.136130 1.098684 2.173721 3.215340 4.100464 11 H 2.160969 1.097027 2.177996 3.459046 4.279573 12 H 1.096198 2.172796 3.558163 4.033154 5.115549 13 H 1.094980 2.190180 2.914058 2.765361 3.846976 14 H 1.096939 2.196501 2.926045 3.038694 4.035153 6 7 8 9 10 6 H 0.000000 7 H 1.768881 0.000000 8 H 2.502042 3.072114 0.000000 9 H 3.083325 2.550465 1.747444 0.000000 10 H 3.717447 3.208218 2.970396 2.298088 0.000000 11 H 3.634614 3.939563 2.299506 2.730152 1.747396 12 H 3.850629 4.029885 4.102319 4.278001 2.454741 13 H 2.632000 2.477265 3.716089 3.632989 2.503000 14 H 2.484006 3.367384 3.210470 3.940751 3.071370 11 12 13 14 11 H 0.000000 12 H 2.475461 0.000000 13 H 3.083422 1.767675 0.000000 14 H 2.548799 1.766717 1.768789 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0394202 5.1868071 4.0020775 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0667460036 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000142 -0.000402 -0.000064 Rot= 1.000000 -0.000085 -0.000053 -0.000115 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.450614222 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425634 -0.003503243 0.000441690 2 6 0.000572767 0.006577789 -0.000410265 3 6 -0.000241654 -0.006506678 -0.000657596 4 6 0.000031197 0.003449194 0.000625468 5 1 -0.000003100 -0.000002562 0.000014373 6 1 0.000003937 -0.000009090 -0.000007746 7 1 -0.000002205 0.000002782 -0.000001828 8 1 0.000009643 0.000006024 -0.000011066 9 1 -0.000006706 -0.000003701 -0.000002156 10 1 0.000006009 0.000022419 0.000031856 11 1 0.000043914 0.000008546 -0.000000180 12 1 0.000004261 -0.000003077 -0.000015257 13 1 -0.000001768 -0.000009728 0.000014557 14 1 0.000009340 -0.000028675 -0.000021850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577789 RMS 0.001629605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003135287 RMS 0.000670953 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-06 DEPred=-1.49D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.0363D+00 3.0838D-02 Trust test= 8.88D-01 RLast= 1.03D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00313 0.00346 0.01181 0.03416 0.04125 Eigenvalues --- 0.04767 0.05338 0.05362 0.05566 0.05610 Eigenvalues --- 0.07772 0.09556 0.10998 0.12692 0.12985 Eigenvalues --- 0.15365 0.15850 0.16134 0.16265 0.16740 Eigenvalues --- 0.21265 0.26360 0.27869 0.30208 0.32946 Eigenvalues --- 0.33412 0.33616 0.33832 0.33845 0.33928 Eigenvalues --- 0.34168 0.34401 0.34523 0.34841 0.35674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.42171251D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89854 0.10146 Iteration 1 RMS(Cart)= 0.00020922 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89917 0.00001 0.00012 -0.00013 -0.00001 2.89917 R2 2.07151 0.00000 -0.00001 0.00002 0.00001 2.07152 R3 2.06921 -0.00001 0.00001 -0.00004 -0.00004 2.06917 R4 2.07291 0.00003 0.00000 0.00008 0.00009 2.07300 R5 2.94110 0.00001 -0.00004 0.00010 0.00007 2.94117 R6 2.07621 0.00002 0.00004 0.00001 0.00005 2.07626 R7 2.07308 -0.00003 -0.00001 -0.00006 -0.00008 2.07301 R8 2.89983 -0.00003 -0.00003 -0.00007 -0.00009 2.89973 R9 2.07631 -0.00001 -0.00002 0.00001 -0.00001 2.07630 R10 2.07300 -0.00001 -0.00002 0.00000 -0.00002 2.07297 R11 2.07148 0.00000 -0.00002 0.00003 0.00001 2.07149 R12 2.06910 0.00001 0.00004 -0.00001 0.00003 2.06913 R13 2.07302 0.00001 -0.00001 0.00004 0.00003 2.07305 A1 1.92471 0.00002 0.00001 0.00010 0.00011 1.92481 A2 1.95015 -0.00003 0.00001 -0.00019 -0.00019 1.94997 A3 1.95695 0.00002 0.00010 0.00002 0.00012 1.95707 A4 1.87717 0.00000 -0.00004 0.00001 -0.00003 1.87714 A5 1.87326 -0.00001 -0.00003 0.00004 0.00000 1.87326 A6 1.87797 0.00000 -0.00004 0.00003 -0.00001 1.87796 A7 2.03187 0.00000 0.00000 -0.00005 -0.00005 2.03183 A8 1.87266 0.00125 0.00017 0.00019 0.00035 1.87302 A9 1.90767 -0.00119 -0.00009 0.00012 0.00002 1.90769 A10 1.89693 -0.00004 0.00006 -0.00009 -0.00003 1.89690 A11 1.90433 0.00002 -0.00009 -0.00027 -0.00036 1.90397 A12 1.84073 -0.00001 -0.00004 0.00012 0.00008 1.84081 A13 2.03150 0.00001 -0.00012 0.00015 0.00003 2.03153 A14 1.89760 -0.00002 0.00006 -0.00009 -0.00003 1.89757 A15 1.90365 0.00004 0.00014 -0.00009 0.00006 1.90370 A16 1.87310 0.00120 -0.00008 -0.00016 -0.00024 1.87286 A17 1.90763 -0.00120 -0.00003 0.00018 0.00014 1.90777 A18 1.84079 -0.00001 0.00004 -0.00001 0.00003 1.84082 A19 1.92475 -0.00002 0.00001 -0.00008 -0.00007 1.92468 A20 1.94985 0.00001 0.00005 0.00005 0.00010 1.94995 A21 1.95714 -0.00001 -0.00002 0.00000 -0.00002 1.95712 A22 1.87702 0.00000 0.00001 0.00000 0.00001 1.87703 A23 1.87333 0.00001 0.00000 0.00000 0.00000 1.87333 A24 1.87812 0.00000 -0.00005 0.00003 -0.00001 1.87811 D1 -3.13568 -0.00062 -0.00036 0.00007 -0.00029 -3.13597 D2 -1.00702 0.00030 -0.00015 0.00007 -0.00009 -1.00710 D3 0.98074 0.00034 -0.00016 0.00036 0.00021 0.98094 D4 -1.04885 -0.00063 -0.00040 0.00002 -0.00038 -1.04923 D5 1.07982 0.00029 -0.00020 0.00002 -0.00017 1.07964 D6 3.06757 0.00034 -0.00020 0.00032 0.00012 3.06769 D7 1.06117 -0.00063 -0.00039 -0.00006 -0.00044 1.06072 D8 -3.09336 0.00029 -0.00018 -0.00006 -0.00024 -3.09359 D9 -1.10560 0.00033 -0.00018 0.00024 0.00006 -1.10555 D10 0.31416 0.00314 0.00000 0.00000 0.00000 0.31416 D11 -1.80253 0.00156 0.00014 0.00018 0.00032 -1.80221 D12 2.48173 0.00156 -0.00002 0.00029 0.00027 2.48200 D13 -1.80169 0.00152 -0.00027 -0.00014 -0.00041 -1.80210 D14 2.36481 -0.00005 -0.00013 0.00003 -0.00009 2.36471 D15 0.36588 -0.00005 -0.00028 0.00014 -0.00015 0.36574 D16 2.48264 0.00155 -0.00021 -0.00010 -0.00030 2.48234 D17 0.36595 -0.00003 -0.00007 0.00008 0.00001 0.36597 D18 -1.63297 -0.00003 -0.00022 0.00019 -0.00004 -1.63301 D19 -3.13999 -0.00062 -0.00002 0.00025 0.00023 -3.13976 D20 -1.05352 -0.00062 0.00002 0.00023 0.00026 -1.05326 D21 1.05661 -0.00061 -0.00002 0.00031 0.00029 1.05690 D22 -1.01037 0.00030 -0.00008 0.00011 0.00003 -1.01034 D23 1.07610 0.00030 -0.00004 0.00009 0.00005 1.07616 D24 -3.09695 0.00030 -0.00008 0.00017 0.00009 -3.09686 D25 0.97767 0.00032 -0.00010 0.00010 0.00001 0.97767 D26 3.06414 0.00032 -0.00005 0.00008 0.00003 3.06417 D27 -1.10892 0.00032 -0.00009 0.00016 0.00007 -1.10885 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-6.391572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.095 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5564 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,11) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5345 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.2776 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7356 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.1248 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5541 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.33 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5997 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4178 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.2956 -DE/DX = 0.0012 ! ! A9 A(1,2,11) 109.3015 -DE/DX = -0.0012 ! ! A10 A(3,2,10) 108.6862 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1099 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.466 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.3963 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7247 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0709 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.3206 -DE/DX = 0.0012 ! ! A17 A(4,3,9) 109.299 -DE/DX = -0.0012 ! ! A18 A(8,3,9) 105.4695 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2801 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7184 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1359 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5451 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3339 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6084 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.6612 -DE/DX = -0.0006 ! ! D2 D(12,1,2,10) -57.6979 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 56.1921 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -60.0944 -DE/DX = -0.0006 ! ! D5 D(13,1,2,10) 61.8689 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 175.7588 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 60.8004 -DE/DX = -0.0006 ! ! D8 D(14,1,2,10) -177.2363 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -63.3464 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 18.0 -DE/DX = 0.0031 ! ! D11 D(1,2,3,8) -103.2773 -DE/DX = 0.0016 ! ! D12 D(1,2,3,9) 142.1926 -DE/DX = 0.0016 ! ! D13 D(10,2,3,4) -103.2291 -DE/DX = 0.0015 ! ! D14 D(10,2,3,8) 135.4936 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 20.9635 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 142.2449 -DE/DX = 0.0015 ! ! D17 D(11,2,3,8) 20.9676 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -93.5624 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.9082 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) -60.3623 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 60.5394 -DE/DX = -0.0006 ! ! D22 D(8,3,4,5) -57.8898 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 61.6562 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) -177.4421 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 56.0161 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 175.5621 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -63.5362 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838026 RMS(Int)= 0.00637429 Iteration 2 RMS(Cart)= 0.00004433 RMS(Int)= 0.00637422 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637422 Iteration 1 RMS(Cart)= 0.00552233 RMS(Int)= 0.00419819 Iteration 2 RMS(Cart)= 0.00363855 RMS(Int)= 0.00464620 Iteration 3 RMS(Cart)= 0.00239699 RMS(Int)= 0.00534097 Iteration 4 RMS(Cart)= 0.00157894 RMS(Int)= 0.00591388 Iteration 5 RMS(Cart)= 0.00104002 RMS(Int)= 0.00632736 Iteration 6 RMS(Cart)= 0.00068502 RMS(Int)= 0.00661229 Iteration 7 RMS(Cart)= 0.00045119 RMS(Int)= 0.00680471 Iteration 8 RMS(Cart)= 0.00029717 RMS(Int)= 0.00693332 Iteration 9 RMS(Cart)= 0.00019573 RMS(Int)= 0.00701879 Iteration 10 RMS(Cart)= 0.00012891 RMS(Int)= 0.00707540 Iteration 11 RMS(Cart)= 0.00008491 RMS(Int)= 0.00711283 Iteration 12 RMS(Cart)= 0.00005592 RMS(Int)= 0.00713753 Iteration 13 RMS(Cart)= 0.00003683 RMS(Int)= 0.00715383 Iteration 14 RMS(Cart)= 0.00002426 RMS(Int)= 0.00716457 Iteration 15 RMS(Cart)= 0.00001598 RMS(Int)= 0.00717165 Iteration 16 RMS(Cart)= 0.00001052 RMS(Int)= 0.00717632 Iteration 17 RMS(Cart)= 0.00000693 RMS(Int)= 0.00717939 Iteration 18 RMS(Cart)= 0.00000456 RMS(Int)= 0.00718142 Iteration 19 RMS(Cart)= 0.00000301 RMS(Int)= 0.00718275 Iteration 20 RMS(Cart)= 0.00000198 RMS(Int)= 0.00718363 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00718421 Iteration 22 RMS(Cart)= 0.00000086 RMS(Int)= 0.00718459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108826 -0.122013 -0.099240 2 6 0 0.097665 0.071256 1.408666 3 6 0 1.556602 -0.071815 1.931631 4 6 0 2.673959 0.122318 0.897941 5 1 0 3.655183 0.010939 1.373790 6 1 0 2.612575 -0.615644 0.091340 7 1 0 2.644290 1.118456 0.439318 8 1 0 1.670128 -1.063333 2.391250 9 1 0 1.719432 0.647453 2.743734 10 1 0 -0.281511 1.062736 1.692211 11 1 0 -0.544204 -0.648078 1.932084 12 1 0 -1.168415 -0.006858 -0.355519 13 1 0 0.453988 0.613831 -0.683012 14 1 0 0.201945 -1.119249 -0.434488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534201 0.000000 3 C 2.626901 1.556425 0.000000 4 C 2.966136 2.626926 1.534500 0.000000 5 H 4.044164 3.558200 2.173034 1.096193 0.000000 6 H 2.772367 2.920950 2.190320 1.094970 1.767574 7 H 3.067321 2.919171 2.197000 1.097044 1.766843 8 H 3.202079 2.173800 1.098748 2.154859 2.475829 9 H 3.466570 2.178196 1.096982 2.143325 2.455407 10 H 2.154704 1.098728 2.173289 3.201571 4.087203 11 H 2.143030 1.096999 2.178409 3.466921 4.287289 12 H 1.096206 2.172880 3.558229 4.043722 5.124249 13 H 1.094996 2.190084 2.919285 2.769345 3.852475 14 H 1.097019 2.196678 2.920742 3.070457 4.058577 6 7 8 9 10 6 H 0.000000 7 H 1.768954 0.000000 8 H 2.525513 3.085325 0.000000 9 H 3.070555 2.527358 1.747416 0.000000 10 H 3.708838 3.183263 2.969465 2.298246 0.000000 11 H 3.654401 3.938971 2.299248 2.731524 1.747407 12 H 3.855670 4.053988 4.088791 4.286392 2.474637 13 H 2.602063 2.512309 3.707151 3.653090 2.526690 14 H 2.518184 3.425772 3.184884 3.940190 3.085067 11 12 13 14 11 H 0.000000 12 H 2.456407 0.000000 13 H 3.070429 1.767682 0.000000 14 H 2.525749 1.766787 1.768858 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0903644 5.1525574 3.9962157 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0037176774 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.58D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000466 -0.003719 -0.001432 Rot= 1.000000 0.000272 0.000003 -0.000683 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450988438 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154544 -0.000627880 0.000181884 2 6 0.000408669 0.002892371 0.000204108 3 6 -0.000461939 -0.002892227 -0.000068330 4 6 -0.000209283 0.000623413 0.000022600 5 1 -0.000001548 -0.000017888 -0.000015089 6 1 0.000269991 0.000032336 -0.000291606 7 1 -0.000427573 -0.000018558 0.000263024 8 1 0.001465569 -0.000118025 -0.001416024 9 1 -0.001554306 -0.000507366 0.001215582 10 1 -0.000227285 0.000133670 -0.002032833 11 1 0.000423993 0.000515414 0.001936485 12 1 0.000018535 0.000015359 -0.000025138 13 1 -0.000029813 -0.000033438 -0.000439004 14 1 0.000170446 0.000002819 0.000464343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892371 RMS 0.000920783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385620 RMS 0.000645949 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00346 0.01183 0.03425 0.04118 Eigenvalues --- 0.04762 0.05338 0.05361 0.05566 0.05611 Eigenvalues --- 0.07762 0.09521 0.11004 0.12695 0.12981 Eigenvalues --- 0.15365 0.15856 0.16134 0.16265 0.16736 Eigenvalues --- 0.21314 0.26290 0.27872 0.30218 0.32942 Eigenvalues --- 0.33416 0.33615 0.33832 0.33845 0.33928 Eigenvalues --- 0.34168 0.34401 0.34520 0.34844 0.35664 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56728615D-04 EMin= 3.12705400D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01677710 RMS(Int)= 0.00027140 Iteration 2 RMS(Cart)= 0.00029955 RMS(Int)= 0.00008022 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008022 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89922 -0.00015 0.00000 -0.00073 -0.00073 2.89849 R2 2.07153 -0.00001 0.00000 0.00000 0.00000 2.07153 R3 2.06924 0.00020 0.00000 -0.00028 -0.00028 2.06896 R4 2.07306 -0.00010 0.00000 0.00055 0.00055 2.07361 R5 2.94122 -0.00069 0.00000 -0.00318 -0.00318 2.93804 R6 2.07630 -0.00033 0.00000 0.00049 0.00049 2.07678 R7 2.07303 0.00034 0.00000 -0.00009 -0.00009 2.07294 R8 2.89979 -0.00017 0.00000 -0.00060 -0.00060 2.89919 R9 2.07633 -0.00033 0.00000 0.00052 0.00052 2.07685 R10 2.07300 0.00033 0.00000 0.00003 0.00003 2.07302 R11 2.07150 -0.00001 0.00000 0.00003 0.00003 2.07153 R12 2.06919 0.00018 0.00000 -0.00023 -0.00023 2.06896 R13 2.07311 -0.00011 0.00000 0.00041 0.00041 2.07353 A1 1.92479 0.00007 0.00000 0.00104 0.00104 1.92583 A2 1.94997 0.00070 0.00000 -0.00116 -0.00116 1.94881 A3 1.95708 -0.00082 0.00000 -0.00039 -0.00039 1.95669 A4 1.87715 -0.00024 0.00000 0.00020 0.00020 1.87735 A5 1.87326 0.00028 0.00000 0.00027 0.00027 1.87353 A6 1.87796 0.00002 0.00000 0.00009 0.00009 1.87805 A7 2.03178 -0.00086 0.00000 -0.00231 -0.00246 2.02932 A8 1.89745 -0.00049 0.00000 -0.02395 -0.02395 1.87349 A9 1.88347 0.00104 0.00000 0.02715 0.02720 1.91067 A10 1.89624 0.00138 0.00000 0.00045 0.00024 1.89648 A11 1.90484 -0.00091 0.00000 -0.00219 -0.00233 1.90251 A12 1.84073 -0.00010 0.00000 0.00120 0.00138 1.84211 A13 2.03150 -0.00090 0.00000 -0.00203 -0.00219 2.02931 A14 1.89690 0.00139 0.00000 0.00050 0.00029 1.89719 A15 1.90457 -0.00089 0.00000 -0.00148 -0.00163 1.90294 A16 1.89728 -0.00048 0.00000 -0.02479 -0.02479 1.87250 A17 1.88353 0.00104 0.00000 0.02730 0.02735 1.91088 A18 1.84074 -0.00010 0.00000 0.00078 0.00098 1.84172 A19 1.92465 0.00007 0.00000 0.00075 0.00075 1.92540 A20 1.94996 0.00066 0.00000 -0.00076 -0.00076 1.94920 A21 1.95713 -0.00083 0.00000 -0.00069 -0.00069 1.95644 A22 1.87704 -0.00022 0.00000 0.00038 0.00038 1.87741 A23 1.87333 0.00029 0.00000 0.00022 0.00022 1.87355 A24 1.87811 0.00004 0.00000 0.00017 0.00017 1.87827 D1 3.13479 -0.00072 0.00000 0.00562 0.00561 3.14040 D2 -1.00098 0.00009 0.00000 -0.01492 -0.01481 -1.01579 D3 0.98725 0.00026 0.00000 -0.01164 -0.01174 0.97551 D4 -1.06165 -0.00053 0.00000 0.00581 0.00580 -1.05586 D5 1.08576 0.00028 0.00000 -0.01473 -0.01462 1.07114 D6 3.07399 0.00046 0.00000 -0.01145 -0.01155 3.06244 D7 1.04831 -0.00058 0.00000 0.00483 0.00481 1.05312 D8 -3.08746 0.00023 0.00000 -0.01572 -0.01560 -3.10307 D9 -1.09923 0.00040 0.00000 -0.01243 -0.01254 -1.11176 D10 0.37699 0.00093 0.00000 0.00000 0.00001 0.37700 D11 -1.77117 0.00109 0.00000 0.03409 0.03411 -1.73706 D12 2.51304 0.00094 0.00000 0.03368 0.03366 2.54670 D13 -1.77105 0.00109 0.00000 0.03321 0.03323 -1.73782 D14 2.36398 0.00125 0.00000 0.06730 0.06734 2.43131 D15 0.36500 0.00110 0.00000 0.06689 0.06689 0.43189 D16 2.51338 0.00095 0.00000 0.03271 0.03270 2.54608 D17 0.36522 0.00111 0.00000 0.06680 0.06680 0.43202 D18 -1.63375 0.00096 0.00000 0.06639 0.06635 -1.56740 D19 3.13101 -0.00071 0.00000 0.00738 0.00736 3.13837 D20 -1.06569 -0.00051 0.00000 0.00786 0.00785 -1.05784 D21 1.04450 -0.00058 0.00000 0.00705 0.00703 1.05153 D22 -1.00422 0.00009 0.00000 -0.01358 -0.01346 -1.01767 D23 1.08227 0.00029 0.00000 -0.01309 -0.01297 1.06930 D24 -3.09073 0.00023 0.00000 -0.01391 -0.01379 -3.10452 D25 0.98398 0.00027 0.00000 -0.01112 -0.01123 0.97275 D26 3.07047 0.00047 0.00000 -0.01064 -0.01075 3.05972 D27 -1.10253 0.00040 0.00000 -0.01145 -0.01156 -1.11409 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.055068 0.001800 NO RMS Displacement 0.016823 0.001200 NO Predicted change in Energy=-2.346627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104894 -0.126701 -0.097000 2 6 0 0.097451 0.069436 1.410704 3 6 0 1.555171 -0.069357 1.933206 4 6 0 2.669480 0.126734 0.897067 5 1 0 3.652324 0.011428 1.368654 6 1 0 2.603063 -0.607644 0.087763 7 1 0 2.639682 1.125115 0.442827 8 1 0 1.681505 -1.073080 2.362658 9 1 0 1.704132 0.627640 2.767116 10 1 0 -0.272485 1.073044 1.663071 11 1 0 -0.546845 -0.628084 1.959934 12 1 0 -1.163123 -0.009426 -0.357896 13 1 0 0.462252 0.606540 -0.679579 14 1 0 0.205095 -1.125645 -0.428817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533814 0.000000 3 C 2.623135 1.554741 0.000000 4 C 2.957964 2.623441 1.534184 0.000000 5 H 4.035332 3.555595 2.173314 1.096207 0.000000 6 H 2.756533 2.913195 2.189404 1.094849 1.767733 7 H 3.064498 2.917907 2.196396 1.097264 1.767172 8 H 3.183830 2.172737 1.099022 2.136260 2.459335 9 H 3.470557 2.175516 1.096996 2.163305 2.476058 10 H 2.136662 1.098987 2.172183 3.183932 4.076497 11 H 2.162795 1.096952 2.175170 3.470473 4.288543 12 H 1.096207 2.173295 3.555540 4.035136 5.115656 13 H 1.094849 2.188800 2.911692 2.754611 3.837444 14 H 1.097308 2.196279 2.918493 3.065880 4.050583 6 7 8 9 10 6 H 0.000000 7 H 1.769143 0.000000 8 H 2.498209 3.071793 0.000000 9 H 3.084305 2.554418 1.748297 0.000000 10 H 3.684438 3.157914 2.985523 2.307448 0.000000 11 H 3.664337 3.940720 2.307759 2.700978 1.748496 12 H 3.839353 4.048415 4.077338 4.288672 2.459530 13 H 2.578009 2.503980 3.682785 3.663662 2.499094 14 H 2.507077 3.428250 3.158304 3.941460 3.072184 11 12 13 14 11 H 0.000000 12 H 2.476868 0.000000 13 H 3.083764 1.767693 0.000000 14 H 2.553255 1.767199 1.769033 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0728153 5.1766201 4.0091944 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1073744872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000596 -0.003533 0.001373 Rot= 1.000000 0.000283 0.000003 -0.000636 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.451218462 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553254 -0.003779130 0.000525866 2 6 0.001030095 0.006944078 -0.000360002 3 6 -0.000458355 -0.007044988 -0.000898407 4 6 0.000107466 0.003838167 0.000794358 5 1 -0.000012238 0.000009049 -0.000019868 6 1 -0.000002235 -0.000016411 0.000005005 7 1 0.000000678 -0.000046829 -0.000009373 8 1 -0.000033640 0.000011093 0.000011715 9 1 0.000038146 0.000002632 0.000003849 10 1 -0.000018019 -0.000014526 -0.000041636 11 1 -0.000106872 0.000024650 0.000028044 12 1 0.000015334 -0.000016560 -0.000003162 13 1 0.000005023 0.000016813 -0.000071015 14 1 -0.000012128 0.000071961 0.000034627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044988 RMS 0.001761575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003396757 RMS 0.000727504 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.35D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 4.0363D+00 4.9596D-01 Trust test= 9.80D-01 RLast= 1.65D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00346 0.01215 0.03426 0.04126 Eigenvalues --- 0.04772 0.05345 0.05369 0.05563 0.05605 Eigenvalues --- 0.07768 0.09557 0.11022 0.12677 0.12988 Eigenvalues --- 0.15353 0.15817 0.16139 0.16265 0.16732 Eigenvalues --- 0.21265 0.26342 0.27865 0.30200 0.32945 Eigenvalues --- 0.33401 0.33615 0.33828 0.33845 0.33923 Eigenvalues --- 0.34167 0.34398 0.34488 0.34841 0.35662 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.02711194D-07 EMin= 3.11932914D-03 Quartic linear search produced a step of 0.00446. Iteration 1 RMS(Cart)= 0.00121307 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89849 0.00006 0.00000 0.00029 0.00029 2.89878 R2 2.07153 -0.00001 0.00000 -0.00005 -0.00005 2.07148 R3 2.06896 0.00005 0.00000 0.00015 0.00015 2.06912 R4 2.07361 -0.00008 0.00000 -0.00024 -0.00024 2.07337 R5 2.93804 -0.00009 -0.00001 -0.00038 -0.00039 2.93764 R6 2.07678 -0.00002 0.00000 -0.00002 -0.00001 2.07677 R7 2.07294 0.00006 0.00000 0.00018 0.00017 2.07311 R8 2.89919 0.00004 0.00000 0.00015 0.00015 2.89934 R9 2.07685 -0.00001 0.00000 -0.00001 -0.00001 2.07684 R10 2.07302 0.00001 0.00000 -0.00001 -0.00001 2.07302 R11 2.07153 -0.00002 0.00000 -0.00007 -0.00007 2.07146 R12 2.06896 0.00001 0.00000 0.00003 0.00003 2.06899 R13 2.07353 -0.00004 0.00000 -0.00012 -0.00012 2.07341 A1 1.92583 0.00000 0.00000 -0.00006 -0.00006 1.92577 A2 1.94881 0.00007 -0.00001 0.00049 0.00048 1.94929 A3 1.95669 -0.00003 0.00000 -0.00011 -0.00011 1.95658 A4 1.87735 -0.00003 0.00000 -0.00013 -0.00013 1.87722 A5 1.87353 0.00000 0.00000 -0.00011 -0.00011 1.87342 A6 1.87805 -0.00002 0.00000 -0.00010 -0.00010 1.87795 A7 2.02932 -0.00002 -0.00001 0.00000 -0.00001 2.02931 A8 1.87349 0.00130 -0.00011 -0.00044 -0.00055 1.87294 A9 1.91067 -0.00131 0.00012 0.00004 0.00016 1.91083 A10 1.89648 0.00000 0.00000 0.00006 0.00006 1.89654 A11 1.90251 0.00010 -0.00001 0.00073 0.00072 1.90323 A12 1.84211 -0.00004 0.00001 -0.00046 -0.00045 1.84166 A13 2.02931 -0.00005 -0.00001 -0.00033 -0.00034 2.02897 A14 1.89719 -0.00004 0.00000 0.00000 0.00000 1.89719 A15 1.90294 0.00010 -0.00001 0.00040 0.00039 1.90333 A16 1.87250 0.00137 -0.00011 0.00036 0.00025 1.87275 A17 1.91088 -0.00132 0.00012 -0.00033 -0.00021 1.91067 A18 1.84172 -0.00003 0.00000 -0.00007 -0.00006 1.84166 A19 1.92540 0.00003 0.00000 0.00022 0.00022 1.92562 A20 1.94920 -0.00002 0.00000 -0.00020 -0.00020 1.94899 A21 1.95644 0.00002 0.00000 0.00010 0.00009 1.95653 A22 1.87741 -0.00001 0.00000 -0.00003 -0.00003 1.87738 A23 1.87355 -0.00001 0.00000 0.00005 0.00005 1.87360 A24 1.87827 -0.00001 0.00000 -0.00013 -0.00013 1.87814 D1 3.14040 -0.00067 0.00002 -0.00214 -0.00211 3.13828 D2 -1.01579 0.00032 -0.00007 -0.00241 -0.00247 -1.01827 D3 0.97551 0.00030 -0.00005 -0.00316 -0.00321 0.97230 D4 -1.05586 -0.00066 0.00003 -0.00203 -0.00200 -1.05786 D5 1.07114 0.00033 -0.00007 -0.00230 -0.00236 1.06878 D6 3.06244 0.00031 -0.00005 -0.00305 -0.00310 3.05934 D7 1.05312 -0.00065 0.00002 -0.00188 -0.00186 1.05126 D8 -3.10307 0.00034 -0.00007 -0.00215 -0.00222 -3.10529 D9 -1.11176 0.00032 -0.00006 -0.00291 -0.00296 -1.11472 D10 0.37700 0.00340 0.00000 0.00000 0.00000 0.37699 D11 -1.73706 0.00166 0.00015 -0.00024 -0.00009 -1.73714 D12 2.54670 0.00166 0.00015 -0.00037 -0.00022 2.54648 D13 -1.73782 0.00171 0.00015 0.00054 0.00068 -1.73713 D14 2.43131 -0.00003 0.00030 0.00030 0.00060 2.43191 D15 0.43189 -0.00003 0.00030 0.00017 0.00047 0.43235 D16 2.54608 0.00170 0.00015 0.00067 0.00081 2.54689 D17 0.43202 -0.00004 0.00030 0.00043 0.00073 0.43275 D18 -1.56740 -0.00004 0.00030 0.00030 0.00059 -1.56681 D19 3.13837 -0.00067 0.00003 -0.00210 -0.00206 3.13631 D20 -1.05784 -0.00067 0.00003 -0.00212 -0.00209 -1.05993 D21 1.05153 -0.00068 0.00003 -0.00237 -0.00234 1.04919 D22 -1.01767 0.00032 -0.00006 -0.00205 -0.00211 -1.01978 D23 1.06930 0.00031 -0.00006 -0.00207 -0.00213 1.06717 D24 -3.10452 0.00030 -0.00006 -0.00232 -0.00238 -3.10690 D25 0.97275 0.00034 -0.00005 -0.00210 -0.00215 0.97059 D26 3.05972 0.00034 -0.00005 -0.00213 -0.00217 3.05755 D27 -1.11409 0.00033 -0.00005 -0.00237 -0.00243 -1.11652 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003536 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-3.388032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104568 -0.126228 -0.097015 2 6 0 0.097672 0.069464 1.410917 3 6 0 1.555109 -0.069800 1.933462 4 6 0 2.669271 0.126409 0.897068 5 1 0 3.652312 0.012931 1.368597 6 1 0 2.603616 -0.609147 0.088755 7 1 0 2.638177 1.124025 0.441383 8 1 0 1.681130 -1.073636 2.362725 9 1 0 1.704616 0.626954 2.767473 10 1 0 -0.271857 1.073318 1.662874 11 1 0 -0.547674 -0.627273 1.960092 12 1 0 -1.163041 -0.010750 -0.357613 13 1 0 0.461081 0.608149 -0.679769 14 1 0 0.206966 -1.124415 -0.429243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533967 0.000000 3 C 2.623080 1.554533 0.000000 4 C 2.957399 2.623053 1.534264 0.000000 5 H 4.035038 3.555342 2.173516 1.096169 0.000000 6 H 2.757169 2.913483 2.189339 1.094863 1.767694 7 H 3.061969 2.916550 2.196486 1.097202 1.767123 8 H 3.183806 2.172547 1.099016 2.136512 2.460584 9 H 3.470695 2.175618 1.096993 2.163220 2.475358 10 H 2.136376 1.098980 2.172036 3.183289 4.075551 11 H 2.163119 1.097045 2.175588 3.470849 4.289476 12 H 1.096181 2.173368 3.555398 4.034806 5.115466 13 H 1.094929 2.189341 2.912986 2.755828 3.838495 14 H 1.097181 2.196242 2.917546 3.063757 4.049221 6 7 8 9 10 6 H 0.000000 7 H 1.769019 0.000000 8 H 2.497533 3.072004 0.000000 9 H 3.084101 2.555251 1.748251 0.000000 10 H 3.684682 3.156407 2.985526 2.307775 0.000000 11 H 3.665087 3.939945 2.308446 2.701437 1.748263 12 H 3.839926 4.046649 4.076675 4.289090 2.460037 13 H 2.581258 2.502570 3.684249 3.664725 2.498311 14 H 2.505544 3.424070 3.157661 3.940716 3.071849 11 12 13 14 11 H 0.000000 12 H 2.475992 0.000000 13 H 3.084270 1.767652 0.000000 14 H 2.554517 1.767003 1.768930 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0702368 5.1781924 4.0098007 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1105640543 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000101 0.000294 0.000100 Rot= 1.000000 -0.000050 0.000006 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.451218811 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562808 -0.003768171 0.000560505 2 6 0.000889608 0.007050564 -0.000447486 3 6 -0.000373586 -0.007036211 -0.000899311 4 6 0.000073034 0.003752519 0.000787325 5 1 0.000000955 -0.000001036 0.000001658 6 1 0.000004735 -0.000006874 0.000002776 7 1 -0.000001098 -0.000005186 0.000002914 8 1 -0.000004365 0.000006576 0.000003389 9 1 -0.000001950 0.000013095 0.000007185 10 1 -0.000007831 0.000006153 -0.000011439 11 1 -0.000017657 0.000005488 -0.000014301 12 1 -0.000003208 -0.000001350 -0.000000636 13 1 0.000002824 -0.000009010 0.000002789 14 1 0.000001345 -0.000006557 0.000004633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050564 RMS 0.001764037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412723 RMS 0.000730266 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-07 DEPred=-3.39D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00314 0.00346 0.01211 0.03478 0.04125 Eigenvalues --- 0.04738 0.05344 0.05370 0.05596 0.05599 Eigenvalues --- 0.07775 0.08955 0.10998 0.12812 0.12993 Eigenvalues --- 0.15346 0.15864 0.16208 0.16492 0.16666 Eigenvalues --- 0.21250 0.26441 0.27677 0.30266 0.32877 Eigenvalues --- 0.33268 0.33640 0.33774 0.33845 0.33915 Eigenvalues --- 0.34171 0.34423 0.34539 0.34893 0.35633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08446264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02498 -0.02498 Iteration 1 RMS(Cart)= 0.00006306 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89878 -0.00001 0.00001 -0.00002 -0.00001 2.89877 R2 2.07148 0.00000 0.00000 0.00001 0.00001 2.07149 R3 2.06912 -0.00001 0.00000 -0.00002 -0.00001 2.06910 R4 2.07337 0.00000 -0.00001 0.00000 0.00000 2.07337 R5 2.93764 -0.00002 -0.00001 -0.00008 -0.00009 2.93755 R6 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 R7 2.07311 0.00000 0.00000 0.00001 0.00001 2.07313 R8 2.89934 0.00000 0.00000 0.00002 0.00002 2.89936 R9 2.07684 0.00000 0.00000 -0.00001 -0.00001 2.07683 R10 2.07302 0.00001 0.00000 0.00003 0.00003 2.07305 R11 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R12 2.06899 0.00000 0.00000 0.00000 0.00001 2.06900 R13 2.07341 0.00000 0.00000 -0.00001 -0.00002 2.07340 A1 1.92577 0.00000 0.00000 -0.00003 -0.00003 1.92573 A2 1.94929 -0.00001 0.00001 -0.00003 -0.00002 1.94927 A3 1.95658 0.00000 0.00000 0.00001 0.00001 1.95659 A4 1.87722 0.00000 0.00000 0.00002 0.00002 1.87724 A5 1.87342 0.00000 0.00000 0.00002 0.00002 1.87344 A6 1.87795 0.00000 0.00000 0.00002 0.00001 1.87796 A7 2.02931 0.00002 0.00000 0.00003 0.00003 2.02934 A8 1.87294 0.00133 -0.00001 -0.00004 -0.00005 1.87289 A9 1.91083 -0.00133 0.00000 -0.00018 -0.00017 1.91066 A10 1.89654 -0.00003 0.00000 0.00006 0.00007 1.89660 A11 1.90323 0.00007 0.00002 0.00014 0.00016 1.90339 A12 1.84166 -0.00001 -0.00001 -0.00003 -0.00004 1.84162 A13 2.02897 0.00000 -0.00001 -0.00004 -0.00005 2.02892 A14 1.89719 -0.00003 0.00000 -0.00001 -0.00001 1.89717 A15 1.90333 0.00005 0.00001 0.00003 0.00004 1.90336 A16 1.87275 0.00133 0.00001 -0.00001 0.00000 1.87275 A17 1.91067 -0.00131 -0.00001 0.00004 0.00003 1.91070 A18 1.84166 -0.00001 0.00000 0.00000 0.00000 1.84165 A19 1.92562 0.00000 0.00001 0.00002 0.00003 1.92565 A20 1.94899 0.00001 -0.00001 0.00006 0.00005 1.94904 A21 1.95653 -0.00001 0.00000 -0.00008 -0.00008 1.95645 A22 1.87738 0.00000 0.00000 -0.00001 -0.00001 1.87737 A23 1.87360 0.00000 0.00000 -0.00001 -0.00001 1.87359 A24 1.87814 0.00000 0.00000 0.00002 0.00002 1.87816 D1 3.13828 -0.00067 -0.00005 0.00008 0.00003 3.13831 D2 -1.01827 0.00033 -0.00006 0.00016 0.00010 -1.01817 D3 0.97230 0.00034 -0.00008 0.00002 -0.00006 0.97223 D4 -1.05786 -0.00067 -0.00005 0.00006 0.00002 -1.05784 D5 1.06878 0.00033 -0.00006 0.00014 0.00008 1.06886 D6 3.05934 0.00034 -0.00008 0.00000 -0.00008 3.05926 D7 1.05126 -0.00067 -0.00005 0.00007 0.00002 1.05129 D8 -3.10529 0.00033 -0.00006 0.00015 0.00009 -3.10520 D9 -1.11472 0.00034 -0.00007 0.00000 -0.00007 -1.11480 D10 0.37699 0.00341 0.00000 0.00000 0.00000 0.37699 D11 -1.73714 0.00169 0.00000 0.00005 0.00005 -1.73710 D12 2.54648 0.00169 -0.00001 0.00004 0.00004 2.54652 D13 -1.73713 0.00168 0.00002 -0.00002 0.00000 -1.73714 D14 2.43191 -0.00004 0.00001 0.00003 0.00004 2.43196 D15 0.43235 -0.00004 0.00001 0.00002 0.00003 0.43239 D16 2.54689 0.00168 0.00002 -0.00009 -0.00007 2.54681 D17 0.43275 -0.00004 0.00002 -0.00005 -0.00003 0.43272 D18 -1.56681 -0.00004 0.00001 -0.00005 -0.00004 -1.56685 D19 3.13631 -0.00067 -0.00005 -0.00001 -0.00006 3.13625 D20 -1.05993 -0.00067 -0.00005 0.00003 -0.00002 -1.05995 D21 1.04919 -0.00067 -0.00006 0.00004 -0.00002 1.04918 D22 -1.01978 0.00032 -0.00005 -0.00006 -0.00011 -1.01989 D23 1.06717 0.00032 -0.00005 -0.00002 -0.00007 1.06710 D24 -3.10690 0.00032 -0.00006 -0.00001 -0.00007 -3.10696 D25 0.97059 0.00035 -0.00005 -0.00004 -0.00010 0.97050 D26 3.05755 0.00035 -0.00005 0.00000 -0.00006 3.05749 D27 -1.11652 0.00035 -0.00006 0.00001 -0.00006 -1.11657 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.244721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5545 -DE/DX = 0.0 ! ! R6 R(2,10) 1.099 -DE/DX = 0.0 ! ! R7 R(2,11) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5343 -DE/DX = 0.0 ! ! R9 R(3,8) 1.099 -DE/DX = 0.0 ! ! R10 R(3,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.3384 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6862 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.104 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5569 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3392 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2708 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.3118 -DE/DX = 0.0013 ! ! A9 A(1,2,11) 109.4826 -DE/DX = -0.0013 ! ! A10 A(3,2,10) 108.6636 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0473 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.5192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2513 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7008 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0525 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.3004 -DE/DX = 0.0013 ! ! A17 A(4,3,9) 109.4732 -DE/DX = -0.0013 ! ! A18 A(8,3,9) 105.5192 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3302 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6689 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1011 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5662 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3491 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6096 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.8105 -DE/DX = -0.0007 ! ! D2 D(12,1,2,10) -58.3423 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 55.7086 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -60.6107 -DE/DX = -0.0007 ! ! D5 D(13,1,2,10) 61.2364 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 175.2874 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 60.2329 -DE/DX = -0.0007 ! ! D8 D(14,1,2,10) -177.9199 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -63.869 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 21.6002 -DE/DX = 0.0034 ! ! D11 D(1,2,3,8) -99.531 -DE/DX = 0.0017 ! ! D12 D(1,2,3,9) 145.9027 -DE/DX = 0.0017 ! ! D13 D(10,2,3,4) -99.5305 -DE/DX = 0.0017 ! ! D14 D(10,2,3,8) 139.3384 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 24.7721 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 145.9259 -DE/DX = 0.0017 ! ! D17 D(11,2,3,8) 24.7947 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -89.7716 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.6971 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -60.7292 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 60.1143 -DE/DX = -0.0007 ! ! D22 D(8,3,4,5) -58.4293 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 61.1444 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) -178.0121 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 55.6109 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 175.1846 -DE/DX = 0.0004 ! ! D27 D(9,3,4,7) -63.9719 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843398 RMS(Int)= 0.00637416 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00637409 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637409 Iteration 1 RMS(Cart)= 0.00555844 RMS(Int)= 0.00419850 Iteration 2 RMS(Cart)= 0.00366266 RMS(Int)= 0.00464652 Iteration 3 RMS(Cart)= 0.00241305 RMS(Int)= 0.00534135 Iteration 4 RMS(Cart)= 0.00158963 RMS(Int)= 0.00591437 Iteration 5 RMS(Cart)= 0.00104713 RMS(Int)= 0.00632795 Iteration 6 RMS(Cart)= 0.00068975 RMS(Int)= 0.00661298 Iteration 7 RMS(Cart)= 0.00045433 RMS(Int)= 0.00680547 Iteration 8 RMS(Cart)= 0.00029926 RMS(Int)= 0.00693413 Iteration 9 RMS(Cart)= 0.00019712 RMS(Int)= 0.00701965 Iteration 10 RMS(Cart)= 0.00012984 RMS(Int)= 0.00707629 Iteration 11 RMS(Cart)= 0.00008552 RMS(Int)= 0.00711374 Iteration 12 RMS(Cart)= 0.00005633 RMS(Int)= 0.00713847 Iteration 13 RMS(Cart)= 0.00003710 RMS(Int)= 0.00715477 Iteration 14 RMS(Cart)= 0.00002444 RMS(Int)= 0.00716553 Iteration 15 RMS(Cart)= 0.00001610 RMS(Int)= 0.00717261 Iteration 16 RMS(Cart)= 0.00001060 RMS(Int)= 0.00717728 Iteration 17 RMS(Cart)= 0.00000698 RMS(Int)= 0.00718036 Iteration 18 RMS(Cart)= 0.00000460 RMS(Int)= 0.00718239 Iteration 19 RMS(Cart)= 0.00000303 RMS(Int)= 0.00718372 Iteration 20 RMS(Cart)= 0.00000200 RMS(Int)= 0.00718460 Iteration 21 RMS(Cart)= 0.00000131 RMS(Int)= 0.00718518 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.00718556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111755 -0.140784 -0.096636 2 6 0 0.101076 0.083911 1.405810 3 6 0 1.555783 -0.084240 1.927401 4 6 0 2.674607 0.140947 0.901918 5 1 0 3.655559 0.016189 1.374956 6 1 0 2.613843 -0.572863 0.073912 7 1 0 2.644258 1.150371 0.472905 8 1 0 1.663294 -1.092852 2.350493 9 1 0 1.718523 0.604448 2.765660 10 1 0 -0.250325 1.092520 1.664710 11 1 0 -0.557293 -0.604753 1.949719 12 1 0 -1.169558 -0.013916 -0.354697 13 1 0 0.462650 0.571789 -0.697661 14 1 0 0.182148 -1.150767 -0.408785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533991 0.000000 3 C 2.623091 1.554511 0.000000 4 C 2.973263 2.623017 1.534305 0.000000 5 H 4.047577 3.555262 2.173555 1.096174 0.000000 6 H 2.764899 2.918785 2.189445 1.094902 1.767730 7 H 3.096299 2.911258 2.196498 1.097229 1.767143 8 H 3.169491 2.172031 1.099028 2.154851 2.480073 9 H 3.478222 2.176301 1.097020 2.145336 2.456057 10 H 2.154665 1.099001 2.171589 3.169001 4.061819 11 H 2.145073 1.097061 2.176355 3.478380 4.296981 12 H 1.096193 2.173354 3.555335 4.047303 5.125852 13 H 1.094958 2.189373 2.918264 2.763518 3.846960 14 H 1.097215 2.196306 2.912408 3.098196 4.075304 6 7 8 9 10 6 H 0.000000 7 H 1.769083 0.000000 8 H 2.521261 3.085397 0.000000 9 H 3.071346 2.532142 1.748210 0.000000 10 H 3.675269 3.130872 2.984642 2.307958 0.000000 11 H 3.684532 3.938447 2.308651 2.703195 1.748197 12 H 3.848409 4.072553 4.062906 4.296512 2.479354 13 H 2.556010 2.542518 3.674754 3.684139 2.521962 14 H 2.545607 3.483475 3.132214 3.939331 3.085247 11 12 13 14 11 H 0.000000 12 H 2.456479 0.000000 13 H 3.071344 1.767703 0.000000 14 H 2.531293 1.767050 1.768990 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1311980 5.1381162 4.0028279 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0372486731 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.68D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000616 -0.003692 -0.001644 Rot= 1.000000 0.000246 -0.000001 -0.000684 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.451639384 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101528 -0.000900966 0.000233612 2 6 0.000581485 0.003391736 0.000234851 3 6 -0.000577311 -0.003392584 -0.000170640 4 6 -0.000236417 0.000896487 0.000124716 5 1 0.000000338 -0.000021097 -0.000023122 6 1 0.000278967 0.000030101 -0.000304883 7 1 -0.000432348 -0.000032001 0.000259380 8 1 0.001459458 -0.000069904 -0.001413683 9 1 -0.001553397 -0.000527055 0.001184322 10 1 -0.000233453 0.000087101 -0.002032377 11 1 0.000438615 0.000538255 0.001904042 12 1 0.000019017 0.000019803 -0.000022730 13 1 -0.000025979 -0.000035311 -0.000441381 14 1 0.000179497 0.000015433 0.000467892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392584 RMS 0.001010954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394782 RMS 0.000666480 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00346 0.01211 0.03485 0.04115 Eigenvalues --- 0.04727 0.05344 0.05370 0.05595 0.05599 Eigenvalues --- 0.07766 0.08920 0.11013 0.12809 0.12985 Eigenvalues --- 0.15347 0.15870 0.16207 0.16491 0.16660 Eigenvalues --- 0.21298 0.26375 0.27684 0.30279 0.32876 Eigenvalues --- 0.33271 0.33638 0.33774 0.33845 0.33915 Eigenvalues --- 0.34172 0.34423 0.34535 0.34896 0.35627 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42192490D-04 EMin= 3.13708880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01631736 RMS(Int)= 0.00025446 Iteration 2 RMS(Cart)= 0.00027959 RMS(Int)= 0.00007533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007533 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89882 -0.00015 0.00000 -0.00046 -0.00046 2.89836 R2 2.07150 -0.00001 0.00000 0.00001 0.00001 2.07151 R3 2.06917 0.00021 0.00000 -0.00017 -0.00017 2.06901 R4 2.07344 -0.00010 0.00000 0.00028 0.00028 2.07372 R5 2.93760 -0.00077 0.00000 -0.00399 -0.00399 2.93361 R6 2.07681 -0.00033 0.00000 0.00048 0.00048 2.07729 R7 2.07315 0.00035 0.00000 0.00017 0.00017 2.07331 R8 2.89942 -0.00019 0.00000 -0.00038 -0.00038 2.89904 R9 2.07686 -0.00033 0.00000 0.00043 0.00043 2.07729 R10 2.07307 0.00034 0.00000 0.00023 0.00023 2.07330 R11 2.07147 -0.00001 0.00000 -0.00005 -0.00005 2.07142 R12 2.06906 0.00020 0.00000 -0.00012 -0.00012 2.06894 R13 2.07346 -0.00012 0.00000 0.00020 0.00020 2.07366 A1 1.92571 0.00006 0.00000 0.00083 0.00083 1.92654 A2 1.94928 0.00070 0.00000 -0.00065 -0.00065 1.94863 A3 1.95661 -0.00083 0.00000 -0.00068 -0.00068 1.95593 A4 1.87725 -0.00024 0.00000 0.00012 0.00012 1.87738 A5 1.87344 0.00029 0.00000 0.00035 0.00035 1.87379 A6 1.87796 0.00003 0.00000 0.00007 0.00007 1.87803 A7 2.02932 -0.00092 0.00000 -0.00243 -0.00257 2.02675 A8 1.89737 -0.00038 0.00000 -0.02385 -0.02384 1.87353 A9 1.88639 0.00096 0.00000 0.02576 0.02580 1.91219 A10 1.89594 0.00139 0.00000 0.00110 0.00090 1.89684 A11 1.90428 -0.00088 0.00000 -0.00119 -0.00131 1.90297 A12 1.84151 -0.00010 0.00000 0.00087 0.00105 1.84256 A13 2.02890 -0.00096 0.00000 -0.00277 -0.00292 2.02599 A14 1.89651 0.00139 0.00000 0.00071 0.00050 1.89701 A15 1.90425 -0.00087 0.00000 -0.00133 -0.00146 1.90279 A16 1.89722 -0.00037 0.00000 -0.02366 -0.02366 1.87357 A17 1.88641 0.00097 0.00000 0.02651 0.02656 1.91297 A18 1.84155 -0.00010 0.00000 0.00086 0.00104 1.84259 A19 1.92562 0.00008 0.00000 0.00114 0.00114 1.92676 A20 1.94905 0.00067 0.00000 -0.00048 -0.00048 1.94857 A21 1.95647 -0.00084 0.00000 -0.00118 -0.00118 1.95529 A22 1.87738 -0.00023 0.00000 0.00019 0.00019 1.87757 A23 1.87359 0.00029 0.00000 0.00026 0.00026 1.87385 A24 1.87816 0.00004 0.00000 0.00013 0.00012 1.87829 D1 3.12593 -0.00077 0.00000 0.00402 0.00400 3.12993 D2 -1.01208 0.00011 0.00000 -0.01553 -0.01541 -1.02750 D3 0.97854 0.00029 0.00000 -0.01333 -0.01342 0.96512 D4 -1.07023 -0.00057 0.00000 0.00431 0.00429 -1.06594 D5 1.07494 0.00030 0.00000 -0.01523 -0.01512 1.05982 D6 3.06556 0.00049 0.00000 -0.01304 -0.01313 3.05243 D7 1.03891 -0.00063 0.00000 0.00346 0.00344 1.04236 D8 -3.09910 0.00024 0.00000 -0.01608 -0.01597 -3.11507 D9 -1.10848 0.00043 0.00000 -0.01389 -0.01398 -1.12246 D10 0.43982 0.00116 0.00000 0.00000 0.00001 0.43982 D11 -1.70606 0.00121 0.00000 0.03285 0.03287 -1.67319 D12 2.57757 0.00105 0.00000 0.03217 0.03215 2.60972 D13 -1.70610 0.00121 0.00000 0.03254 0.03256 -1.67354 D14 2.43121 0.00126 0.00000 0.06540 0.06543 2.49664 D15 0.43165 0.00110 0.00000 0.06471 0.06471 0.49636 D16 2.57786 0.00105 0.00000 0.03155 0.03154 2.60940 D17 0.43198 0.00110 0.00000 0.06441 0.06440 0.49639 D18 -1.56758 0.00094 0.00000 0.06372 0.06368 -1.50389 D19 3.12387 -0.00076 0.00000 0.00519 0.00517 3.12904 D20 -1.07233 -0.00056 0.00000 0.00588 0.00586 -1.06647 D21 1.03681 -0.00063 0.00000 0.00487 0.00485 1.04166 D22 -1.01381 0.00011 0.00000 -0.01495 -0.01484 -1.02865 D23 1.07318 0.00031 0.00000 -0.01427 -0.01416 1.05902 D24 -3.10087 0.00024 0.00000 -0.01528 -0.01517 -3.11603 D25 0.97679 0.00030 0.00000 -0.01229 -0.01239 0.96441 D26 3.06378 0.00050 0.00000 -0.01161 -0.01170 3.05208 D27 -1.11026 0.00043 0.00000 -0.01262 -0.01271 -1.12298 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.053844 0.001800 NO RMS Displacement 0.016364 0.001200 NO Predicted change in Energy=-2.267333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107120 -0.144799 -0.094124 2 6 0 0.101252 0.082363 1.408328 3 6 0 1.554234 -0.082414 1.929522 4 6 0 2.669544 0.144735 0.900947 5 1 0 3.652551 0.017943 1.369095 6 1 0 2.604413 -0.566314 0.070986 7 1 0 2.637398 1.155711 0.475462 8 1 0 1.673863 -1.101858 2.322955 9 1 0 1.703906 0.584083 2.788066 10 1 0 -0.241061 1.101800 1.636217 11 1 0 -0.560152 -0.584154 1.975812 12 1 0 -1.163695 -0.016871 -0.356676 13 1 0 0.470804 0.565740 -0.694023 14 1 0 0.186874 -1.155966 -0.402863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533748 0.000000 3 C 2.618994 1.552402 0.000000 4 C 2.963758 2.618673 1.534105 0.000000 5 H 4.037651 3.552100 2.174186 1.096149 0.000000 6 H 2.749064 2.911199 2.188879 1.094837 1.767778 7 H 3.090006 2.907636 2.195561 1.097334 1.767380 8 H 3.151211 2.170720 1.099257 2.137167 2.465565 9 H 3.481107 2.173454 1.097141 2.164879 2.476128 10 H 2.136827 1.099256 2.170593 3.150907 4.050471 11 H 2.164002 1.097150 2.173595 3.481027 4.298546 12 H 1.096198 2.173747 3.552201 4.037506 5.116222 13 H 1.094871 2.188629 2.911513 2.748750 3.831456 14 H 1.097365 2.195723 2.908987 3.091180 4.065565 6 7 8 9 10 6 H 0.000000 7 H 1.769197 0.000000 8 H 2.494814 3.072173 0.000000 9 H 3.084940 2.558574 1.749179 0.000000 10 H 3.650928 3.104156 2.999108 2.318983 0.000000 11 H 3.693664 3.937322 2.319342 2.674041 1.749167 12 H 3.831896 4.063953 4.050846 4.298102 2.464610 13 H 2.533589 2.531776 3.651081 3.694025 2.494821 14 H 2.533124 3.481432 3.105503 3.938424 3.072211 11 12 13 14 11 H 0.000000 12 H 2.475191 0.000000 13 H 3.084339 1.767718 0.000000 14 H 2.557950 1.767401 1.769085 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1091358 5.1658294 4.0176987 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1533133777 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.67D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000491 -0.003105 0.001710 Rot= 1.000000 0.000231 0.000002 -0.000557 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.451863319 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686018 -0.003861676 0.000651428 2 6 0.000987430 0.007235649 -0.000560240 3 6 -0.000450238 -0.007271282 -0.001089256 4 6 0.000088721 0.003895783 0.001009570 5 1 0.000000626 0.000000068 0.000007992 6 1 -0.000007918 -0.000006685 0.000019573 7 1 0.000002756 0.000008625 -0.000034266 8 1 -0.000001378 -0.000003729 0.000002650 9 1 0.000002923 -0.000018639 -0.000023552 10 1 0.000018313 0.000000669 -0.000009108 11 1 0.000018495 0.000029842 0.000062074 12 1 0.000019297 -0.000011921 -0.000009539 13 1 -0.000006970 0.000004192 -0.000037708 14 1 0.000013961 -0.000000894 0.000010383 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271282 RMS 0.001825263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549323 RMS 0.000759705 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.27D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.0363D+00 4.8267D-01 Trust test= 9.88D-01 RLast= 1.61D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00346 0.01243 0.03488 0.04126 Eigenvalues --- 0.04739 0.05351 0.05377 0.05593 0.05595 Eigenvalues --- 0.07767 0.08902 0.10971 0.12796 0.12995 Eigenvalues --- 0.15321 0.15857 0.16208 0.16499 0.16664 Eigenvalues --- 0.21251 0.26439 0.27675 0.30255 0.32877 Eigenvalues --- 0.33279 0.33640 0.33775 0.33845 0.33915 Eigenvalues --- 0.34171 0.34425 0.34530 0.34892 0.35637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06740743D-07 EMin= 3.13453405D-03 Quartic linear search produced a step of 0.00980. Iteration 1 RMS(Cart)= 0.00098752 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89836 0.00006 0.00000 0.00017 0.00017 2.89853 R2 2.07151 -0.00002 0.00000 -0.00004 -0.00004 2.07147 R3 2.06901 0.00002 0.00000 0.00004 0.00004 2.06905 R4 2.07372 0.00000 0.00000 0.00001 0.00001 2.07373 R5 2.93361 -0.00002 -0.00004 -0.00010 -0.00014 2.93348 R6 2.07729 -0.00001 0.00000 0.00000 0.00000 2.07729 R7 2.07331 0.00001 0.00000 0.00000 0.00000 2.07331 R8 2.89904 -0.00003 0.00000 -0.00011 -0.00011 2.89893 R9 2.07729 0.00001 0.00000 0.00004 0.00005 2.07734 R10 2.07330 -0.00003 0.00000 -0.00010 -0.00009 2.07320 R11 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R12 2.06894 -0.00001 0.00000 -0.00002 -0.00002 2.06892 R13 2.07366 0.00002 0.00000 0.00009 0.00009 2.07375 A1 1.92654 0.00001 0.00001 0.00006 0.00007 1.92661 A2 1.94863 0.00004 -0.00001 0.00018 0.00018 1.94880 A3 1.95593 -0.00002 -0.00001 -0.00011 -0.00011 1.95582 A4 1.87738 -0.00002 0.00000 -0.00010 -0.00010 1.87728 A5 1.87379 0.00000 0.00000 -0.00001 0.00000 1.87378 A6 1.87803 -0.00001 0.00000 -0.00004 -0.00004 1.87799 A7 2.02675 0.00000 -0.00003 0.00000 -0.00002 2.02673 A8 1.87353 0.00139 -0.00023 0.00004 -0.00019 1.87334 A9 1.91219 -0.00132 0.00025 0.00041 0.00066 1.91286 A10 1.89684 -0.00003 0.00001 -0.00015 -0.00014 1.89669 A11 1.90297 0.00001 -0.00001 -0.00022 -0.00023 1.90273 A12 1.84256 -0.00002 0.00001 -0.00010 -0.00009 1.84247 A13 2.02599 0.00003 -0.00003 0.00009 0.00006 2.02604 A14 1.89701 -0.00003 0.00000 0.00004 0.00004 1.89705 A15 1.90279 0.00005 -0.00001 0.00004 0.00003 1.90281 A16 1.87357 0.00139 -0.00023 0.00009 -0.00014 1.87342 A17 1.91297 -0.00139 0.00026 -0.00023 0.00003 1.91301 A18 1.84259 -0.00001 0.00001 -0.00003 -0.00002 1.84257 A19 1.92676 0.00000 0.00001 0.00002 0.00003 1.92679 A20 1.94857 -0.00003 0.00000 -0.00021 -0.00022 1.94835 A21 1.95529 0.00003 -0.00001 0.00024 0.00023 1.95552 A22 1.87757 0.00001 0.00000 -0.00002 -0.00002 1.87755 A23 1.87385 0.00000 0.00000 0.00006 0.00006 1.87392 A24 1.87829 -0.00001 0.00000 -0.00009 -0.00009 1.87819 D1 3.12993 -0.00071 0.00004 -0.00192 -0.00188 3.12805 D2 -1.02750 0.00032 -0.00015 -0.00208 -0.00223 -1.02973 D3 0.96512 0.00037 -0.00013 -0.00197 -0.00210 0.96302 D4 -1.06594 -0.00071 0.00004 -0.00188 -0.00184 -1.06778 D5 1.05982 0.00032 -0.00015 -0.00204 -0.00219 1.05763 D6 3.05243 0.00037 -0.00013 -0.00193 -0.00206 3.05038 D7 1.04236 -0.00071 0.00003 -0.00188 -0.00185 1.04051 D8 -3.11507 0.00032 -0.00016 -0.00204 -0.00220 -3.11727 D9 -1.12246 0.00037 -0.00014 -0.00193 -0.00207 -1.12453 D10 0.43982 0.00355 0.00000 0.00000 0.00000 0.43982 D11 -1.67319 0.00174 0.00032 -0.00020 0.00012 -1.67307 D12 2.60972 0.00175 0.00032 -0.00020 0.00011 2.60983 D13 -1.67354 0.00175 0.00032 0.00006 0.00038 -1.67316 D14 2.49664 -0.00005 0.00064 -0.00015 0.00049 2.49713 D15 0.49636 -0.00005 0.00063 -0.00015 0.00049 0.49684 D16 2.60940 0.00179 0.00031 0.00037 0.00068 2.61008 D17 0.49639 -0.00002 0.00063 0.00017 0.00080 0.49718 D18 -1.50389 -0.00001 0.00062 0.00017 0.00079 -1.50310 D19 3.12904 -0.00070 0.00005 -0.00149 -0.00144 3.12760 D20 -1.06647 -0.00071 0.00006 -0.00164 -0.00158 -1.06805 D21 1.04166 -0.00071 0.00005 -0.00174 -0.00169 1.03996 D22 -1.02865 0.00034 -0.00015 -0.00132 -0.00146 -1.03011 D23 1.05902 0.00033 -0.00014 -0.00147 -0.00160 1.05742 D24 -3.11603 0.00033 -0.00015 -0.00157 -0.00171 -3.11775 D25 0.96441 0.00036 -0.00012 -0.00142 -0.00155 0.96286 D26 3.05208 0.00036 -0.00011 -0.00157 -0.00169 3.05039 D27 -1.12298 0.00035 -0.00012 -0.00167 -0.00180 -1.12478 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002976 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-1.692930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107142 -0.144416 -0.094224 2 6 0 0.101259 0.082490 1.408353 3 6 0 1.554144 -0.082637 1.929490 4 6 0 2.669509 0.144436 0.901047 5 1 0 3.652508 0.018816 1.369541 6 1 0 2.605033 -0.567584 0.071885 7 1 0 2.636751 1.154913 0.474304 8 1 0 1.673661 -1.102219 2.322670 9 1 0 1.703933 0.583574 2.788173 10 1 0 -0.240581 1.102112 1.636128 11 1 0 -0.560179 -0.583560 1.976345 12 1 0 -1.163959 -0.018147 -0.356518 13 1 0 0.469425 0.567232 -0.694156 14 1 0 0.188449 -1.155011 -0.403334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533837 0.000000 3 C 2.618990 1.552330 0.000000 4 C 2.963746 2.618608 1.534046 0.000000 5 H 4.037849 3.552033 2.174159 1.096154 0.000000 6 H 2.750010 2.911637 2.188661 1.094824 1.767761 7 H 3.088759 2.907106 2.195709 1.097381 1.767464 8 H 3.151194 2.170705 1.099282 2.137025 2.465971 9 H 3.481116 2.173373 1.097091 2.164814 2.475563 10 H 2.136763 1.099257 2.170422 3.150573 4.049784 11 H 2.164566 1.097149 2.173357 3.480967 4.298581 12 H 1.096177 2.173862 3.552194 4.037745 5.116543 13 H 1.094893 2.188850 2.912467 2.750237 3.832966 14 H 1.097372 2.195728 2.908123 3.089601 4.064562 6 7 8 9 10 6 H 0.000000 7 H 1.769165 0.000000 8 H 2.493856 3.072238 0.000000 9 H 3.084698 2.559408 1.749144 0.000000 10 H 3.651337 3.103493 2.999123 2.318884 0.000000 11 H 3.694020 3.936849 2.319265 2.673475 1.749108 12 H 3.832846 4.063464 4.050352 4.298367 2.465410 13 H 2.536819 2.531397 3.652190 3.694711 2.494079 14 H 2.531952 3.478531 3.104793 3.937649 3.072145 11 12 13 14 11 H 0.000000 12 H 2.475176 0.000000 13 H 3.084798 1.767657 0.000000 14 H 2.559271 1.767388 1.769080 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1087996 5.1660138 4.0177658 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1537425467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.66D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000006 0.000279 -0.000036 Rot= 1.000000 -0.000028 0.000009 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.451863488 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686689 -0.003918727 0.000693294 2 6 0.001003487 0.007302960 -0.000582077 3 6 -0.000425733 -0.007291976 -0.001081033 4 6 0.000102332 0.003910344 0.000963165 5 1 -0.000002063 0.000000112 0.000003457 6 1 -0.000000399 -0.000006440 0.000001082 7 1 0.000002618 -0.000011932 -0.000000556 8 1 -0.000007993 0.000008464 0.000004619 9 1 0.000000496 0.000005378 0.000001840 10 1 0.000005643 0.000002421 -0.000000117 11 1 -0.000002708 0.000007269 0.000001150 12 1 0.000005330 -0.000005483 -0.000005928 13 1 0.000006741 -0.000003368 -0.000003271 14 1 -0.000001060 0.000000977 0.000004376 ------------------------------------------------------------------- Cartesian Forces: Max 0.007302960 RMS 0.001837053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574143 RMS 0.000764831 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-07 DEPred=-1.69D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 8.04D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00309 0.00346 0.01227 0.03511 0.04124 Eigenvalues --- 0.04741 0.05340 0.05377 0.05593 0.05606 Eigenvalues --- 0.07767 0.08679 0.11148 0.12808 0.12994 Eigenvalues --- 0.15374 0.15895 0.16153 0.16508 0.16750 Eigenvalues --- 0.21186 0.26560 0.27723 0.30756 0.32881 Eigenvalues --- 0.33353 0.33643 0.33774 0.33847 0.33921 Eigenvalues --- 0.34181 0.34460 0.34573 0.34873 0.35642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18647186D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99055 0.00945 Iteration 1 RMS(Cart)= 0.00006316 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89853 -0.00001 0.00000 -0.00002 -0.00003 2.89851 R2 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07147 R3 2.06905 0.00000 0.00000 0.00001 0.00001 2.06906 R4 2.07373 -0.00001 0.00000 -0.00002 -0.00002 2.07372 R5 2.93348 0.00002 0.00000 0.00006 0.00006 2.93354 R6 2.07729 0.00000 0.00000 -0.00001 -0.00001 2.07729 R7 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R8 2.89893 0.00001 0.00000 0.00002 0.00002 2.89895 R9 2.07734 0.00000 0.00000 -0.00001 -0.00001 2.07733 R10 2.07320 0.00000 0.00000 0.00000 0.00000 2.07321 R11 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R12 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 R13 2.07375 -0.00001 0.00000 -0.00002 -0.00002 2.07373 A1 1.92661 0.00001 0.00000 0.00005 0.00005 1.92666 A2 1.94880 0.00000 0.00000 -0.00003 -0.00003 1.94877 A3 1.95582 0.00000 0.00000 0.00000 0.00000 1.95581 A4 1.87728 0.00000 0.00000 0.00000 0.00001 1.87728 A5 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A6 1.87799 0.00000 0.00000 -0.00001 -0.00001 1.87798 A7 2.02673 0.00000 0.00000 -0.00007 -0.00007 2.02666 A8 1.87334 0.00141 0.00000 0.00007 0.00007 1.87341 A9 1.91286 -0.00138 -0.00001 0.00004 0.00004 1.91289 A10 1.89669 -0.00004 0.00000 -0.00005 -0.00005 1.89665 A11 1.90273 0.00006 0.00000 0.00001 0.00002 1.90275 A12 1.84247 -0.00002 0.00000 0.00000 0.00000 1.84247 A13 2.02604 0.00001 0.00000 -0.00001 -0.00001 2.02604 A14 1.89705 -0.00004 0.00000 -0.00005 -0.00005 1.89700 A15 1.90281 0.00006 0.00000 0.00004 0.00004 1.90286 A16 1.87342 0.00140 0.00000 0.00001 0.00001 1.87343 A17 1.91301 -0.00138 0.00000 0.00002 0.00002 1.91302 A18 1.84257 -0.00002 0.00000 -0.00001 -0.00001 1.84255 A19 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A20 1.94835 0.00000 0.00000 -0.00001 0.00000 1.94835 A21 1.95552 0.00000 0.00000 0.00001 0.00001 1.95553 A22 1.87755 0.00000 0.00000 0.00001 0.00001 1.87756 A23 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391 A24 1.87819 0.00000 0.00000 -0.00002 -0.00002 1.87817 D1 3.12805 -0.00070 0.00002 -0.00004 -0.00002 3.12803 D2 -1.02973 0.00033 0.00002 -0.00010 -0.00008 -1.02980 D3 0.96302 0.00037 0.00002 -0.00004 -0.00002 0.96300 D4 -1.06778 -0.00070 0.00002 -0.00002 0.00000 -1.06778 D5 1.05763 0.00033 0.00002 -0.00008 -0.00006 1.05757 D6 3.05038 0.00037 0.00002 -0.00002 0.00000 3.05037 D7 1.04051 -0.00070 0.00002 -0.00005 -0.00004 1.04047 D8 -3.11727 0.00033 0.00002 -0.00011 -0.00009 -3.11736 D9 -1.12453 0.00037 0.00002 -0.00005 -0.00003 -1.12456 D10 0.43982 0.00357 0.00000 0.00000 0.00000 0.43983 D11 -1.67307 0.00176 0.00000 0.00004 0.00004 -1.67303 D12 2.60983 0.00177 0.00000 0.00005 0.00005 2.60988 D13 -1.67316 0.00176 0.00000 0.00000 -0.00001 -1.67317 D14 2.49713 -0.00005 0.00000 0.00003 0.00003 2.49716 D15 0.49684 -0.00004 0.00000 0.00005 0.00005 0.49689 D16 2.61008 0.00177 -0.00001 0.00002 0.00001 2.61009 D17 0.49718 -0.00004 -0.00001 0.00005 0.00004 0.49723 D18 -1.50310 -0.00003 -0.00001 0.00007 0.00006 -1.50304 D19 3.12760 -0.00070 0.00001 0.00001 0.00003 3.12763 D20 -1.06805 -0.00070 0.00001 0.00003 0.00004 -1.06801 D21 1.03996 -0.00070 0.00002 0.00001 0.00002 1.03999 D22 -1.03011 0.00034 0.00001 -0.00005 -0.00004 -1.03015 D23 1.05742 0.00034 0.00002 -0.00004 -0.00002 1.05740 D24 -3.11775 0.00034 0.00002 -0.00006 -0.00004 -3.11779 D25 0.96286 0.00036 0.00001 -0.00005 -0.00004 0.96282 D26 3.05039 0.00036 0.00002 -0.00004 -0.00002 3.05037 D27 -1.12478 0.00036 0.00002 -0.00006 -0.00004 -1.12482 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.631629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5523 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.3867 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6582 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.0601 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5602 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3598 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6008 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.123 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.3345 -DE/DX = 0.0014 ! ! A9 A(1,2,11) 109.5986 -DE/DX = -0.0014 ! ! A10 A(3,2,10) 108.6725 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0186 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.5659 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0838 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6928 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0231 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.3392 -DE/DX = 0.0014 ! ! A17 A(4,3,9) 109.6071 -DE/DX = -0.0014 ! ! A18 A(8,3,9) 105.5713 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.397 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6323 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.043 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.576 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3675 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6125 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.2241 -DE/DX = -0.0007 ! ! D2 D(12,1,2,10) -58.999 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 55.1768 -DE/DX = 0.0004 ! ! D4 D(13,1,2,3) -61.179 -DE/DX = -0.0007 ! ! D5 D(13,1,2,10) 60.5979 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 174.7737 -DE/DX = 0.0004 ! ! D7 D(14,1,2,3) 59.6166 -DE/DX = -0.0007 ! ! D8 D(14,1,2,10) -178.6065 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -64.4307 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 25.2 -DE/DX = 0.0036 ! ! D11 D(1,2,3,8) -95.8598 -DE/DX = 0.0018 ! ! D12 D(1,2,3,9) 149.5321 -DE/DX = 0.0018 ! ! D13 D(10,2,3,4) -95.8651 -DE/DX = 0.0018 ! ! D14 D(10,2,3,8) 143.0751 -DE/DX = -0.0001 ! ! D15 D(10,2,3,9) 28.467 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 149.5465 -DE/DX = 0.0018 ! ! D17 D(11,2,3,8) 28.4866 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -86.1214 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1985 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -61.1948 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 59.5856 -DE/DX = -0.0007 ! ! D22 D(8,3,4,5) -59.0209 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 60.5857 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) -178.6339 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 55.1678 -DE/DX = 0.0004 ! ! D26 D(9,3,4,6) 174.7745 -DE/DX = 0.0004 ! ! D27 D(9,3,4,7) -64.4451 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00849488 RMS(Int)= 0.00637454 Iteration 2 RMS(Cart)= 0.00004399 RMS(Int)= 0.00637446 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637446 Iteration 1 RMS(Cart)= 0.00559879 RMS(Int)= 0.00419890 Iteration 2 RMS(Cart)= 0.00368944 RMS(Int)= 0.00464693 Iteration 3 RMS(Cart)= 0.00243082 RMS(Int)= 0.00534184 Iteration 4 RMS(Cart)= 0.00160141 RMS(Int)= 0.00591496 Iteration 5 RMS(Cart)= 0.00105495 RMS(Int)= 0.00632864 Iteration 6 RMS(Cart)= 0.00069493 RMS(Int)= 0.00661375 Iteration 7 RMS(Cart)= 0.00045777 RMS(Int)= 0.00680630 Iteration 8 RMS(Cart)= 0.00030154 RMS(Int)= 0.00693502 Iteration 9 RMS(Cart)= 0.00019863 RMS(Int)= 0.00702057 Iteration 10 RMS(Cart)= 0.00013084 RMS(Int)= 0.00707725 Iteration 11 RMS(Cart)= 0.00008618 RMS(Int)= 0.00711471 Iteration 12 RMS(Cart)= 0.00005677 RMS(Int)= 0.00713945 Iteration 13 RMS(Cart)= 0.00003739 RMS(Int)= 0.00715577 Iteration 14 RMS(Cart)= 0.00002463 RMS(Int)= 0.00716653 Iteration 15 RMS(Cart)= 0.00001622 RMS(Int)= 0.00717363 Iteration 16 RMS(Cart)= 0.00001069 RMS(Int)= 0.00717830 Iteration 17 RMS(Cart)= 0.00000704 RMS(Int)= 0.00718138 Iteration 18 RMS(Cart)= 0.00000464 RMS(Int)= 0.00718341 Iteration 19 RMS(Cart)= 0.00000305 RMS(Int)= 0.00718474 Iteration 20 RMS(Cart)= 0.00000201 RMS(Int)= 0.00718562 Iteration 21 RMS(Cart)= 0.00000133 RMS(Int)= 0.00718620 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.00718659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115426 -0.158940 -0.093782 2 6 0 0.105077 0.096729 1.402452 3 6 0 1.554907 -0.096855 1.922466 4 6 0 2.675641 0.158960 0.906626 5 1 0 3.656209 0.022176 1.377093 6 1 0 2.616764 -0.530837 0.058425 7 1 0 2.643817 1.180413 0.506730 8 1 0 1.655825 -1.120825 2.309436 9 1 0 1.717283 0.561192 2.785161 10 1 0 -0.218458 1.120730 1.637269 11 1 0 -0.568583 -0.561176 1.965570 12 1 0 -1.171597 -0.021568 -0.353086 13 1 0 0.468894 0.530502 -0.711943 14 1 0 0.162456 -1.180499 -0.382712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533853 0.000000 3 C 2.618993 1.552385 0.000000 4 C 2.981934 2.618686 1.534085 0.000000 5 H 4.052346 3.552006 2.174183 1.096158 0.000000 6 H 2.761582 2.916988 2.188728 1.094865 1.767810 7 H 3.125365 2.902050 2.195779 1.097404 1.767478 8 H 3.136560 2.170226 1.099293 2.155400 2.485408 9 H 3.487940 2.174125 1.097103 2.146890 2.456141 10 H 2.155160 1.099269 2.169948 3.136025 4.035785 11 H 2.146644 1.097159 2.174088 3.487828 4.305284 12 H 1.096178 2.173891 3.552130 4.052247 5.128659 13 H 1.094935 2.188878 2.917724 2.761800 3.844664 14 H 1.097397 2.195772 2.902939 3.126122 4.092634 6 7 8 9 10 6 H 0.000000 7 H 1.769205 0.000000 8 H 2.517645 3.085704 0.000000 9 H 3.071918 2.536365 1.749078 0.000000 10 H 3.641278 3.078035 2.998219 2.319015 0.000000 11 H 3.712755 3.934572 2.319362 2.675186 1.749051 12 H 3.844525 4.091629 4.036298 4.305093 2.484921 13 H 2.516595 2.576400 3.642035 3.713375 2.517860 14 H 2.576876 3.538667 3.079184 3.935276 3.085624 11 12 13 14 11 H 0.000000 12 H 2.455803 0.000000 13 H 3.072002 1.767702 0.000000 14 H 2.536220 1.767397 1.769130 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1797688 5.1201946 4.0095489 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0692948750 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000675 -0.003629 -0.001916 Rot= 1.000000 0.000242 -0.000001 -0.000674 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452311030 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056158 -0.001052510 0.000290998 2 6 0.000671924 0.003643020 0.000234069 3 6 -0.000650708 -0.003647027 -0.000247768 4 6 -0.000243752 0.001049713 0.000207872 5 1 -0.000002562 -0.000024328 -0.000028337 6 1 0.000293153 0.000041140 -0.000323081 7 1 -0.000431375 -0.000049159 0.000257230 8 1 0.001449191 -0.000018530 -0.001409697 9 1 -0.001551669 -0.000549564 0.001156327 10 1 -0.000230901 0.000034698 -0.002020422 11 1 0.000460551 0.000560856 0.001878180 12 1 0.000022643 0.000021742 -0.000028391 13 1 -0.000020322 -0.000044170 -0.000445475 14 1 0.000177668 0.000034118 0.000478498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647027 RMS 0.001060114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389299 RMS 0.000677567 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00346 0.01229 0.03520 0.04114 Eigenvalues --- 0.04732 0.05340 0.05377 0.05593 0.05606 Eigenvalues --- 0.07758 0.08657 0.11162 0.12818 0.12988 Eigenvalues --- 0.15375 0.15902 0.16151 0.16510 0.16746 Eigenvalues --- 0.21231 0.26492 0.27734 0.30765 0.32879 Eigenvalues --- 0.33358 0.33643 0.33774 0.33847 0.33922 Eigenvalues --- 0.34181 0.34458 0.34569 0.34877 0.35635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.31450247D-04 EMin= 3.08611659D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01627725 RMS(Int)= 0.00024627 Iteration 2 RMS(Cart)= 0.00027106 RMS(Int)= 0.00007235 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007235 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89856 -0.00016 0.00000 -0.00064 -0.00064 2.89792 R2 2.07148 -0.00001 0.00000 -0.00016 -0.00016 2.07132 R3 2.06913 0.00021 0.00000 0.00007 0.00007 2.06920 R4 2.07378 -0.00012 0.00000 0.00000 0.00000 2.07378 R5 2.93358 -0.00079 0.00000 -0.00315 -0.00315 2.93044 R6 2.07732 -0.00033 0.00000 0.00032 0.00032 2.07763 R7 2.07333 0.00035 0.00000 0.00020 0.00020 2.07353 R8 2.89900 -0.00018 0.00000 -0.00020 -0.00020 2.89880 R9 2.07736 -0.00034 0.00000 0.00029 0.00029 2.07765 R10 2.07322 0.00035 0.00000 0.00023 0.00023 2.07346 R11 2.07144 -0.00001 0.00000 -0.00009 -0.00009 2.07135 R12 2.06900 0.00021 0.00000 0.00002 0.00002 2.06902 R13 2.07379 -0.00013 0.00000 -0.00006 -0.00006 2.07374 A1 1.92663 0.00007 0.00000 0.00160 0.00160 1.92823 A2 1.94878 0.00070 0.00000 -0.00066 -0.00066 1.94812 A3 1.95583 -0.00084 0.00000 -0.00111 -0.00111 1.95473 A4 1.87730 -0.00024 0.00000 0.00007 0.00007 1.87736 A5 1.87376 0.00029 0.00000 0.00021 0.00021 1.87398 A6 1.87798 0.00003 0.00000 -0.00008 -0.00008 1.87790 A7 2.02666 -0.00097 0.00000 -0.00368 -0.00382 2.02284 A8 1.89793 -0.00030 0.00000 -0.02217 -0.02218 1.87575 A9 1.88856 0.00091 0.00000 0.02634 0.02639 1.91496 A10 1.89598 0.00139 0.00000 0.00036 0.00015 1.89613 A11 1.90364 -0.00086 0.00000 -0.00157 -0.00167 1.90197 A12 1.84236 -0.00010 0.00000 0.00112 0.00128 1.84364 A13 2.02604 -0.00097 0.00000 -0.00280 -0.00295 2.02309 A14 1.89633 0.00138 0.00000 0.00019 -0.00002 1.89631 A15 1.90375 -0.00085 0.00000 -0.00101 -0.00114 1.90261 A16 1.89796 -0.00030 0.00000 -0.02290 -0.02291 1.87505 A17 1.88868 0.00091 0.00000 0.02605 0.02610 1.91477 A18 1.84244 -0.00010 0.00000 0.00077 0.00095 1.84339 A19 1.92677 0.00007 0.00000 0.00123 0.00123 1.92800 A20 1.94835 0.00069 0.00000 -0.00042 -0.00042 1.94793 A21 1.95555 -0.00084 0.00000 -0.00097 -0.00097 1.95458 A22 1.87757 -0.00024 0.00000 0.00018 0.00018 1.87776 A23 1.87391 0.00029 0.00000 0.00027 0.00027 1.87417 A24 1.87817 0.00003 0.00000 -0.00025 -0.00025 1.87792 D1 3.11569 -0.00079 0.00000 0.00327 0.00325 3.11894 D2 -1.02374 0.00012 0.00000 -0.01669 -0.01658 -1.04033 D3 0.96929 0.00031 0.00000 -0.01306 -0.01315 0.95614 D4 -1.08012 -0.00059 0.00000 0.00399 0.00397 -1.07615 D5 1.06363 0.00031 0.00000 -0.01597 -0.01586 1.04777 D6 3.05666 0.00051 0.00000 -0.01234 -0.01243 3.04423 D7 1.02814 -0.00065 0.00000 0.00265 0.00263 1.03077 D8 -3.11129 0.00025 0.00000 -0.01731 -0.01721 -3.12850 D9 -1.11826 0.00045 0.00000 -0.01369 -0.01377 -1.13203 D10 0.50265 0.00129 0.00000 0.00000 0.00001 0.50266 D11 -1.64200 0.00127 0.00000 0.03221 0.03223 -1.60977 D12 2.64093 0.00111 0.00000 0.03173 0.03172 2.67265 D13 -1.64213 0.00127 0.00000 0.03174 0.03176 -1.61037 D14 2.49641 0.00125 0.00000 0.06395 0.06398 2.56038 D15 0.49615 0.00109 0.00000 0.06347 0.06347 0.55962 D16 2.64114 0.00111 0.00000 0.03106 0.03104 2.67219 D17 0.49649 0.00109 0.00000 0.06327 0.06326 0.55976 D18 -1.50376 0.00093 0.00000 0.06279 0.06275 -1.44100 D19 3.11530 -0.00078 0.00000 0.00497 0.00495 3.12025 D20 -1.08034 -0.00058 0.00000 0.00574 0.00572 -1.07462 D21 1.02767 -0.00065 0.00000 0.00444 0.00442 1.03209 D22 -1.02409 0.00011 0.00000 -0.01516 -0.01505 -1.03914 D23 1.06345 0.00031 0.00000 -0.01439 -0.01428 1.04917 D24 -3.11172 0.00025 0.00000 -0.01569 -0.01558 -3.12730 D25 0.96910 0.00031 0.00000 -0.01246 -0.01255 0.95655 D26 3.05665 0.00051 0.00000 -0.01169 -0.01178 3.04487 D27 -1.11853 0.00045 0.00000 -0.01299 -0.01308 -1.13161 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.052070 0.001800 NO RMS Displacement 0.016330 0.001200 NO Predicted change in Energy=-2.212115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110287 -0.162723 -0.090893 2 6 0 0.104394 0.095598 1.405384 3 6 0 1.553070 -0.095178 1.924688 4 6 0 2.670031 0.162600 0.905358 5 1 0 3.652836 0.023813 1.370432 6 1 0 2.606388 -0.524307 0.055145 7 1 0 2.636453 1.185284 0.508850 8 1 0 1.665262 -1.128910 2.281882 9 1 0 1.703179 0.540046 2.806654 10 1 0 -0.209068 1.129302 1.610218 11 1 0 -0.571314 -0.539929 1.991489 12 1 0 -1.164838 -0.025322 -0.356348 13 1 0 0.477971 0.524856 -0.707461 14 1 0 0.168733 -1.185129 -0.375693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533514 0.000000 3 C 2.614170 1.550721 0.000000 4 C 2.971282 2.614768 1.533977 0.000000 5 H 4.041208 3.549340 2.174943 1.096112 0.000000 6 H 2.744520 2.909880 2.188338 1.094876 1.767900 7 H 3.117915 2.898709 2.194971 1.097373 1.767589 8 H 3.117074 2.168865 1.099444 2.138312 2.471834 9 H 3.489745 2.171912 1.097226 2.166147 2.475963 10 H 2.138427 1.099436 2.168726 3.117780 4.024165 11 H 2.165906 1.097267 2.171468 3.489921 4.306618 12 H 1.096094 2.174689 3.548948 4.041465 5.118023 13 H 1.094974 2.188135 2.910066 2.745458 3.827329 14 H 1.097395 2.194683 2.897608 3.116722 4.080375 6 7 8 9 10 6 H 0.000000 7 H 1.769026 0.000000 8 H 2.491911 3.072840 0.000000 9 H 3.085358 2.562661 1.749925 0.000000 10 H 3.616555 3.051743 3.010609 2.331388 0.000000 11 H 3.721218 3.932473 2.330986 2.646537 1.750121 12 H 3.826285 4.082150 4.023385 4.306941 2.472658 13 H 2.492483 2.564103 3.616735 3.721608 2.491789 14 H 2.562122 3.534248 3.050485 3.931676 3.072974 11 12 13 14 11 H 0.000000 12 H 2.475769 0.000000 13 H 3.085303 1.767709 0.000000 14 H 2.562714 1.767466 1.769109 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1514283 5.1505802 4.0256319 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1897781249 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.77D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000839 -0.002906 0.001894 Rot= 1.000000 0.000233 -0.000002 -0.000530 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452528395 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803123 -0.003784840 0.000733703 2 6 0.001515770 0.007314685 -0.000512402 3 6 -0.000660823 -0.007340358 -0.001326638 4 6 0.000059995 0.003804293 0.001153743 5 1 0.000005635 -0.000011800 0.000016055 6 1 0.000027137 0.000003056 0.000051621 7 1 -0.000025364 0.000094485 -0.000023499 8 1 0.000052113 -0.000031999 0.000005679 9 1 -0.000032875 0.000022745 -0.000027174 10 1 -0.000074107 0.000018688 -0.000078735 11 1 0.000002994 0.000011349 -0.000008869 12 1 -0.000044170 0.000017881 0.000005527 13 1 -0.000062527 -0.000037972 0.000004710 14 1 0.000039342 -0.000080215 0.000006280 ------------------------------------------------------------------- Cartesian Forces: Max 0.007340358 RMS 0.001848461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003622066 RMS 0.000776605 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-04 DEPred=-2.21D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.0363D+00 4.7540D-01 Trust test= 9.83D-01 RLast= 1.58D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00346 0.01284 0.03524 0.04124 Eigenvalues --- 0.04745 0.05349 0.05385 0.05586 0.05601 Eigenvalues --- 0.07756 0.08675 0.10958 0.12787 0.12996 Eigenvalues --- 0.15230 0.15879 0.16151 0.16508 0.16739 Eigenvalues --- 0.21192 0.26646 0.27733 0.30737 0.32879 Eigenvalues --- 0.33362 0.33643 0.33771 0.33847 0.33926 Eigenvalues --- 0.34182 0.34465 0.34626 0.34872 0.35618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.40016594D-07 EMin= 3.08478989D-03 Quartic linear search produced a step of 0.00440. Iteration 1 RMS(Cart)= 0.00127082 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89792 0.00004 0.00000 0.00012 0.00012 2.89804 R2 2.07132 0.00005 0.00000 0.00014 0.00013 2.07145 R3 2.06920 -0.00006 0.00000 -0.00018 -0.00018 2.06902 R4 2.07378 0.00008 0.00000 0.00022 0.00022 2.07400 R5 2.93044 -0.00016 -0.00001 -0.00068 -0.00069 2.92974 R6 2.07763 0.00002 0.00000 0.00009 0.00009 2.07773 R7 2.07353 -0.00001 0.00000 -0.00003 -0.00003 2.07350 R8 2.89880 -0.00009 0.00000 -0.00021 -0.00021 2.89859 R9 2.07765 0.00004 0.00000 0.00012 0.00012 2.07777 R10 2.07346 -0.00002 0.00000 -0.00002 -0.00002 2.07344 R11 2.07135 0.00001 0.00000 0.00002 0.00002 2.07137 R12 2.06902 -0.00004 0.00000 -0.00012 -0.00012 2.06890 R13 2.07374 0.00010 0.00000 0.00025 0.00025 2.07399 A1 1.92823 -0.00004 0.00001 -0.00029 -0.00029 1.92794 A2 1.94812 0.00006 0.00000 0.00031 0.00031 1.94842 A3 1.95473 -0.00004 0.00000 -0.00014 -0.00014 1.95458 A4 1.87736 -0.00002 0.00000 -0.00016 -0.00016 1.87721 A5 1.87398 0.00003 0.00000 0.00017 0.00017 1.87415 A6 1.87790 0.00000 0.00000 0.00011 0.00011 1.87802 A7 2.02284 0.00018 -0.00002 0.00075 0.00073 2.02357 A8 1.87575 0.00130 -0.00010 -0.00071 -0.00081 1.87494 A9 1.91496 -0.00145 0.00012 -0.00045 -0.00033 1.91463 A10 1.89613 0.00000 0.00000 0.00070 0.00070 1.89683 A11 1.90197 -0.00002 -0.00001 -0.00017 -0.00018 1.90179 A12 1.84364 0.00001 0.00001 -0.00019 -0.00018 1.84346 A13 2.02309 0.00006 -0.00001 0.00006 0.00005 2.02314 A14 1.89631 0.00000 0.00000 0.00052 0.00052 1.89683 A15 1.90261 0.00000 -0.00001 -0.00045 -0.00046 1.90216 A16 1.87505 0.00137 -0.00010 -0.00012 -0.00022 1.87483 A17 1.91477 -0.00141 0.00011 -0.00009 0.00003 1.91480 A18 1.84339 0.00000 0.00000 0.00010 0.00011 1.84349 A19 1.92800 -0.00001 0.00001 -0.00018 -0.00018 1.92782 A20 1.94793 0.00002 0.00000 0.00015 0.00015 1.94807 A21 1.95458 -0.00003 0.00000 -0.00024 -0.00024 1.95433 A22 1.87776 -0.00001 0.00000 -0.00012 -0.00012 1.87764 A23 1.87417 0.00002 0.00000 0.00015 0.00015 1.87433 A24 1.87792 0.00002 0.00000 0.00025 0.00025 1.87817 D1 3.11894 -0.00074 0.00001 -0.00206 -0.00205 3.11689 D2 -1.04033 0.00038 -0.00007 -0.00120 -0.00127 -1.04159 D3 0.95614 0.00034 -0.00006 -0.00203 -0.00209 0.95405 D4 -1.07615 -0.00075 0.00002 -0.00226 -0.00224 -1.07839 D5 1.04777 0.00037 -0.00007 -0.00139 -0.00146 1.04631 D6 3.04423 0.00034 -0.00005 -0.00222 -0.00228 3.04196 D7 1.03077 -0.00073 0.00001 -0.00199 -0.00198 1.02879 D8 -3.12850 0.00038 -0.00008 -0.00112 -0.00120 -3.12969 D9 -1.13203 0.00035 -0.00006 -0.00195 -0.00201 -1.13405 D10 0.50266 0.00362 0.00000 0.00000 0.00000 0.50266 D11 -1.60977 0.00179 0.00014 -0.00029 -0.00014 -1.60992 D12 2.67265 0.00178 0.00014 -0.00045 -0.00031 2.67235 D13 -1.61037 0.00180 0.00014 -0.00012 0.00001 -1.61036 D14 2.56038 -0.00003 0.00028 -0.00041 -0.00013 2.56026 D15 0.55962 -0.00004 0.00028 -0.00057 -0.00029 0.55933 D16 2.67219 0.00180 0.00014 -0.00018 -0.00004 2.67214 D17 0.55976 -0.00004 0.00028 -0.00047 -0.00019 0.55957 D18 -1.44100 -0.00004 0.00028 -0.00063 -0.00035 -1.44135 D19 3.12025 -0.00074 0.00002 -0.00204 -0.00202 3.11823 D20 -1.07462 -0.00075 0.00003 -0.00221 -0.00219 -1.07681 D21 1.03209 -0.00074 0.00002 -0.00195 -0.00193 1.03016 D22 -1.03914 0.00036 -0.00007 -0.00141 -0.00148 -1.04062 D23 1.04917 0.00034 -0.00006 -0.00159 -0.00165 1.04752 D24 -3.12730 0.00036 -0.00007 -0.00133 -0.00139 -3.12870 D25 0.95655 0.00038 -0.00006 -0.00141 -0.00146 0.95509 D26 3.04487 0.00036 -0.00005 -0.00158 -0.00163 3.04324 D27 -1.13161 0.00038 -0.00006 -0.00132 -0.00138 -1.13298 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004341 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-4.607579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110650 -0.162134 -0.091084 2 6 0 0.104962 0.095737 1.405203 3 6 0 1.553151 -0.095485 1.924604 4 6 0 2.670328 0.162019 0.905608 5 1 0 3.652940 0.024832 1.371585 6 1 0 2.608090 -0.526124 0.056370 7 1 0 2.635758 1.184325 0.507846 8 1 0 1.665478 -1.129197 2.282010 9 1 0 1.702934 0.540000 2.806422 10 1 0 -0.208915 1.129422 1.609761 11 1 0 -0.570864 -0.539733 1.991201 12 1 0 -1.165782 -0.026151 -0.355250 13 1 0 0.475674 0.526606 -0.708029 14 1 0 0.169706 -1.184116 -0.376541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533577 0.000000 3 C 2.614512 1.550353 0.000000 4 C 2.971921 2.614401 1.533867 0.000000 5 H 4.042149 3.548846 2.174723 1.096121 0.000000 6 H 2.746958 2.910621 2.188297 1.094815 1.767783 7 H 3.116798 2.897448 2.194802 1.097506 1.767803 8 H 3.117919 2.168978 1.099508 2.138094 2.471975 9 H 3.489645 2.171244 1.097215 2.166060 2.475213 10 H 2.137907 1.099486 2.168963 3.117971 4.023776 11 H 2.165707 1.097249 2.170997 3.489455 4.306179 12 H 1.096166 2.174590 3.548963 4.042390 5.119048 13 H 1.094879 2.188338 2.911822 2.748319 3.830352 14 H 1.097511 2.194726 2.897292 3.115942 4.080492 6 7 8 9 10 6 H 0.000000 7 H 1.769246 0.000000 8 H 2.491122 3.072700 0.000000 9 H 3.085242 2.562961 1.750038 0.000000 10 H 3.617925 3.051131 3.011085 2.331219 0.000000 11 H 3.721492 3.931303 2.330936 2.645858 1.750024 12 H 3.829036 4.081899 4.023418 4.306534 2.472290 13 H 2.497948 2.564549 3.619068 3.722595 2.490823 14 H 2.562437 3.531723 3.050941 3.931236 3.072655 11 12 13 14 11 H 0.000000 12 H 2.474576 0.000000 13 H 3.085151 1.767589 0.000000 14 H 2.563176 1.767729 1.769200 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1551221 5.1492377 4.0252231 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1896536953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000171 0.000420 -0.000067 Rot= 1.000000 -0.000039 0.000002 0.000078 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452528859 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810457 -0.003933910 0.000757843 2 6 0.001262257 0.007313955 -0.000596912 3 6 -0.000565201 -0.007318893 -0.001281991 4 6 0.000099985 0.003930715 0.001152103 5 1 0.000012302 0.000002028 -0.000002389 6 1 -0.000003691 -0.000003671 0.000004350 7 1 0.000007365 0.000005889 -0.000010146 8 1 -0.000002666 0.000006690 0.000004921 9 1 0.000005854 0.000008490 -0.000009433 10 1 -0.000000974 0.000002020 -0.000011052 11 1 -0.000017749 0.000003879 0.000000474 12 1 0.000003113 -0.000002433 0.000007413 13 1 0.000009755 -0.000006161 -0.000013046 14 1 0.000000109 -0.000008597 -0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.007318893 RMS 0.001854653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637264 RMS 0.000778436 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.65D-07 DEPred=-4.61D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.88D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00329 0.00346 0.01302 0.03489 0.04122 Eigenvalues --- 0.04708 0.05334 0.05403 0.05595 0.05597 Eigenvalues --- 0.07762 0.08342 0.11141 0.12784 0.13007 Eigenvalues --- 0.15492 0.15925 0.16142 0.16524 0.16631 Eigenvalues --- 0.21192 0.25335 0.27867 0.30234 0.32879 Eigenvalues --- 0.33336 0.33643 0.33739 0.33844 0.33879 Eigenvalues --- 0.34177 0.34454 0.34670 0.34967 0.35577 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.24106341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00467 -0.00467 Iteration 1 RMS(Cart)= 0.00021675 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89804 0.00004 0.00000 0.00015 0.00015 2.89819 R2 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R3 2.06902 0.00001 0.00000 0.00002 0.00002 2.06904 R4 2.07400 0.00000 0.00000 0.00002 0.00002 2.07402 R5 2.92974 -0.00005 0.00000 -0.00020 -0.00021 2.92954 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 2.07350 0.00001 0.00000 0.00003 0.00003 2.07353 R8 2.89859 -0.00001 0.00000 -0.00004 -0.00004 2.89855 R9 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 R10 2.07344 0.00000 0.00000 -0.00001 -0.00001 2.07342 R11 2.07137 0.00001 0.00000 0.00002 0.00002 2.07139 R12 2.06890 0.00000 0.00000 0.00001 0.00000 2.06890 R13 2.07399 0.00001 0.00000 0.00004 0.00004 2.07403 A1 1.92794 -0.00002 0.00000 -0.00013 -0.00014 1.92781 A2 1.94842 0.00001 0.00000 0.00007 0.00007 1.94850 A3 1.95458 0.00001 0.00000 0.00006 0.00006 1.95464 A4 1.87721 0.00000 0.00000 0.00002 0.00002 1.87723 A5 1.87415 0.00000 0.00000 0.00000 0.00000 1.87415 A6 1.87802 -0.00001 0.00000 -0.00002 -0.00002 1.87800 A7 2.02357 0.00002 0.00000 0.00008 0.00008 2.02366 A8 1.87494 0.00142 0.00000 -0.00015 -0.00015 1.87479 A9 1.91463 -0.00142 0.00000 -0.00003 -0.00003 1.91459 A10 1.89683 -0.00004 0.00000 -0.00003 -0.00003 1.89681 A11 1.90179 0.00006 0.00000 0.00016 0.00016 1.90195 A12 1.84346 -0.00002 0.00000 -0.00005 -0.00005 1.84341 A13 2.02314 0.00001 0.00000 -0.00003 -0.00003 2.02311 A14 1.89683 -0.00004 0.00000 0.00005 0.00006 1.89689 A15 1.90216 0.00006 0.00000 0.00006 0.00006 1.90222 A16 1.87483 0.00143 0.00000 0.00000 0.00000 1.87483 A17 1.91480 -0.00142 0.00000 -0.00010 -0.00010 1.91470 A18 1.84349 -0.00001 0.00000 0.00002 0.00002 1.84351 A19 1.92782 0.00002 0.00000 0.00010 0.00010 1.92793 A20 1.94807 -0.00001 0.00000 -0.00007 -0.00007 1.94801 A21 1.95433 0.00001 0.00000 0.00006 0.00006 1.95440 A22 1.87764 0.00000 0.00000 -0.00003 -0.00003 1.87761 A23 1.87433 -0.00001 0.00000 -0.00004 -0.00004 1.87429 A24 1.87817 0.00000 0.00000 -0.00004 -0.00004 1.87813 D1 3.11689 -0.00071 -0.00001 0.00049 0.00048 3.11737 D2 -1.04159 0.00034 -0.00001 0.00039 0.00039 -1.04121 D3 0.95405 0.00036 -0.00001 0.00024 0.00023 0.95428 D4 -1.07839 -0.00071 -0.00001 0.00048 0.00047 -1.07793 D5 1.04631 0.00034 -0.00001 0.00038 0.00037 1.04668 D6 3.04196 0.00036 -0.00001 0.00023 0.00021 3.04217 D7 1.02879 -0.00070 -0.00001 0.00054 0.00054 1.02932 D8 -3.12969 0.00035 -0.00001 0.00044 0.00044 -3.12925 D9 -1.13405 0.00037 -0.00001 0.00029 0.00028 -1.13376 D10 0.50266 0.00364 0.00000 0.00000 0.00000 0.50266 D11 -1.60992 0.00179 0.00000 -0.00002 -0.00002 -1.60993 D12 2.67235 0.00180 0.00000 -0.00010 -0.00010 2.67224 D13 -1.61036 0.00180 0.00000 0.00017 0.00016 -1.61019 D14 2.56026 -0.00005 0.00000 0.00015 0.00014 2.56040 D15 0.55933 -0.00004 0.00000 0.00006 0.00006 0.55939 D16 2.67214 0.00180 0.00000 0.00015 0.00015 2.67229 D17 0.55957 -0.00004 0.00000 0.00013 0.00013 0.55970 D18 -1.44135 -0.00004 0.00000 0.00005 0.00005 -1.44131 D19 3.11823 -0.00071 -0.00001 0.00019 0.00018 3.11842 D20 -1.07681 -0.00071 -0.00001 0.00019 0.00018 -1.07663 D21 1.03016 -0.00071 -0.00001 0.00013 0.00012 1.03027 D22 -1.04062 0.00034 -0.00001 0.00024 0.00024 -1.04039 D23 1.04752 0.00034 -0.00001 0.00023 0.00023 1.04775 D24 -3.12870 0.00034 -0.00001 0.00017 0.00017 -3.12853 D25 0.95509 0.00037 -0.00001 0.00021 0.00021 0.95530 D26 3.04324 0.00037 -0.00001 0.00021 0.00020 3.04343 D27 -1.13298 0.00037 -0.00001 0.00015 0.00014 -1.13285 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-3.000851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5504 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5339 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.463 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6364 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9893 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.556 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3808 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6024 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9422 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.4261 -DE/DX = 0.0014 ! ! A9 A(1,2,11) 109.7 -DE/DX = -0.0014 ! ! A10 A(3,2,10) 108.6806 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9647 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.6223 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.9173 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6806 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9857 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.4199 -DE/DX = 0.0014 ! ! A17 A(4,3,9) 109.7098 -DE/DX = -0.0014 ! ! A18 A(8,3,9) 105.6243 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.456 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6164 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9751 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5809 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3909 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6115 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.5844 -DE/DX = -0.0007 ! ! D2 D(12,1,2,10) -59.6789 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 54.663 -DE/DX = 0.0004 ! ! D4 D(13,1,2,3) -61.7873 -DE/DX = -0.0007 ! ! D5 D(13,1,2,10) 59.9494 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 174.2913 -DE/DX = 0.0004 ! ! D7 D(14,1,2,3) 58.9453 -DE/DX = -0.0007 ! ! D8 D(14,1,2,10) -179.318 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -64.9761 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 28.8001 -DE/DX = 0.0036 ! ! D11 D(1,2,3,8) -92.2414 -DE/DX = 0.0018 ! ! D12 D(1,2,3,9) 153.1142 -DE/DX = 0.0018 ! ! D13 D(10,2,3,4) -92.2666 -DE/DX = 0.0018 ! ! D14 D(10,2,3,8) 146.6919 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 32.0474 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 153.1024 -DE/DX = 0.0018 ! ! D17 D(11,2,3,8) 32.0609 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -82.5835 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.6616 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -61.6965 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 59.0237 -DE/DX = -0.0007 ! ! D22 D(8,3,4,5) -59.6233 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 60.0186 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) -179.2612 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 54.7226 -DE/DX = 0.0004 ! ! D26 D(9,3,4,6) 174.3646 -DE/DX = 0.0004 ! ! D27 D(9,3,4,7) -64.9152 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00855967 RMS(Int)= 0.00637455 Iteration 2 RMS(Cart)= 0.00004381 RMS(Int)= 0.00637447 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637447 Iteration 1 RMS(Cart)= 0.00564171 RMS(Int)= 0.00419917 Iteration 2 RMS(Cart)= 0.00371785 RMS(Int)= 0.00464721 Iteration 3 RMS(Cart)= 0.00244963 RMS(Int)= 0.00534219 Iteration 4 RMS(Cart)= 0.00161388 RMS(Int)= 0.00591539 Iteration 5 RMS(Cart)= 0.00106321 RMS(Int)= 0.00632916 Iteration 6 RMS(Cart)= 0.00070041 RMS(Int)= 0.00661434 Iteration 7 RMS(Cart)= 0.00046140 RMS(Int)= 0.00680696 Iteration 8 RMS(Cart)= 0.00030395 RMS(Int)= 0.00693572 Iteration 9 RMS(Cart)= 0.00020022 RMS(Int)= 0.00702132 Iteration 10 RMS(Cart)= 0.00013189 RMS(Int)= 0.00707802 Iteration 11 RMS(Cart)= 0.00008688 RMS(Int)= 0.00711551 Iteration 12 RMS(Cart)= 0.00005723 RMS(Int)= 0.00714026 Iteration 13 RMS(Cart)= 0.00003770 RMS(Int)= 0.00715659 Iteration 14 RMS(Cart)= 0.00002484 RMS(Int)= 0.00716736 Iteration 15 RMS(Cart)= 0.00001636 RMS(Int)= 0.00717446 Iteration 16 RMS(Cart)= 0.00001078 RMS(Int)= 0.00717913 Iteration 17 RMS(Cart)= 0.00000710 RMS(Int)= 0.00718222 Iteration 18 RMS(Cart)= 0.00000468 RMS(Int)= 0.00718425 Iteration 19 RMS(Cart)= 0.00000308 RMS(Int)= 0.00718558 Iteration 20 RMS(Cart)= 0.00000203 RMS(Int)= 0.00718647 Iteration 21 RMS(Cart)= 0.00000134 RMS(Int)= 0.00718705 Iteration 22 RMS(Cart)= 0.00000088 RMS(Int)= 0.00718743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119995 -0.176671 -0.090641 2 6 0 0.109431 0.109593 1.398523 3 6 0 1.554020 -0.109491 1.916684 4 6 0 2.677212 0.176591 0.912009 5 1 0 3.657130 0.028395 1.380326 6 1 0 2.621329 -0.488829 0.044369 7 1 0 2.643626 1.209103 0.541292 8 1 0 1.647898 -1.147166 2.267922 9 1 0 1.715678 0.517886 2.802207 10 1 0 -0.186181 1.147286 1.609983 11 1 0 -0.578072 -0.517629 1.979852 12 1 0 -1.174543 -0.029288 -0.351016 13 1 0 0.473257 0.489179 -0.725904 14 1 0 0.142022 -1.208958 -0.355900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533686 0.000000 3 C 2.614611 1.550266 0.000000 4 C 2.992402 2.614324 1.533877 0.000000 5 H 4.058629 3.548675 2.174802 1.096139 0.000000 6 H 2.762341 2.915729 2.188289 1.094854 1.767819 7 H 3.155520 2.892388 2.194911 1.097561 1.767834 8 H 3.103244 2.168451 1.099523 2.156460 2.491342 9 H 3.495808 2.171880 1.097217 2.147994 2.455724 10 H 2.156239 1.099504 2.168376 3.102973 4.009451 11 H 2.147796 1.097274 2.171723 3.495584 4.312135 12 H 1.096170 2.174572 3.548796 4.058773 5.132829 13 H 1.094926 2.188526 2.917143 2.763673 3.845201 14 H 1.097556 2.194912 2.892612 3.155080 4.111144 6 7 8 9 10 6 H 0.000000 7 H 1.769294 0.000000 8 H 2.514987 3.086215 0.000000 9 H 3.072352 2.539803 1.749986 0.000000 10 H 3.606956 3.025513 3.010189 2.331225 0.000000 11 H 3.739397 3.928154 2.331146 2.647612 1.749949 12 H 3.843976 4.111963 4.009322 4.312261 2.491326 13 H 2.482747 2.614302 3.608378 3.740588 2.514822 14 H 2.612617 3.593048 3.025875 3.928361 3.086146 11 12 13 14 11 H 0.000000 12 H 2.455036 0.000000 13 H 3.072469 1.767652 0.000000 14 H 2.540120 1.767763 1.769262 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2369862 5.0979962 4.0158125 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0959742533 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.88D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000819 -0.003625 -0.002172 Rot= 1.000000 0.000230 0.000005 -0.000676 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452985723 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013691 -0.001097606 0.000305356 2 6 0.000759655 0.003676395 0.000265930 3 6 -0.000728582 -0.003683140 -0.000309164 4 6 -0.000251011 0.001091644 0.000272748 5 1 -0.000001274 -0.000026023 -0.000036547 6 1 0.000313439 0.000052260 -0.000339700 7 1 -0.000425372 -0.000064682 0.000257375 8 1 0.001442508 0.000034737 -0.001399081 9 1 -0.001549478 -0.000571115 0.001128670 10 1 -0.000230939 -0.000020452 -0.002008887 11 1 0.000476816 0.000581703 0.001848900 12 1 0.000028716 0.000023993 -0.000025808 13 1 -0.000018382 -0.000053671 -0.000449683 14 1 0.000170215 0.000055958 0.000489893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683140 RMS 0.001069559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373200 RMS 0.000677762 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00328 0.00346 0.01305 0.03501 0.04110 Eigenvalues --- 0.04701 0.05334 0.05403 0.05595 0.05597 Eigenvalues --- 0.07753 0.08328 0.11131 0.12790 0.13002 Eigenvalues --- 0.15490 0.15928 0.16142 0.16526 0.16621 Eigenvalues --- 0.21242 0.25350 0.27879 0.30237 0.32879 Eigenvalues --- 0.33342 0.33642 0.33739 0.33845 0.33880 Eigenvalues --- 0.34177 0.34453 0.34673 0.34966 0.35565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19213362D-04 EMin= 3.28200416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01561649 RMS(Int)= 0.00022956 Iteration 2 RMS(Cart)= 0.00025002 RMS(Int)= 0.00006803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006803 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89825 -0.00015 0.00000 0.00010 0.00010 2.89835 R2 2.07146 -0.00002 0.00000 -0.00003 -0.00003 2.07143 R3 2.06911 0.00022 0.00000 -0.00001 -0.00001 2.06910 R4 2.07408 -0.00013 0.00000 0.00025 0.00025 2.07433 R5 2.92958 -0.00081 0.00000 -0.00460 -0.00460 2.92498 R6 2.07776 -0.00034 0.00000 0.00035 0.00035 2.07811 R7 2.07355 0.00035 0.00000 0.00031 0.00031 2.07385 R8 2.89861 -0.00017 0.00000 -0.00055 -0.00055 2.89806 R9 2.07780 -0.00035 0.00000 0.00036 0.00036 2.07816 R10 2.07344 0.00035 0.00000 0.00021 0.00021 2.07365 R11 2.07140 -0.00001 0.00000 0.00002 0.00002 2.07143 R12 2.06897 0.00022 0.00000 -0.00004 -0.00004 2.06893 R13 2.07409 -0.00014 0.00000 0.00034 0.00034 2.07442 A1 1.92778 0.00007 0.00000 0.00073 0.00073 1.92851 A2 1.94850 0.00070 0.00000 0.00020 0.00020 1.94870 A3 1.95466 -0.00085 0.00000 -0.00128 -0.00128 1.95338 A4 1.87724 -0.00024 0.00000 -0.00004 -0.00004 1.87720 A5 1.87414 0.00030 0.00000 0.00041 0.00041 1.87455 A6 1.87800 0.00003 0.00000 0.00001 0.00001 1.87801 A7 2.02367 -0.00096 0.00000 -0.00260 -0.00273 2.02094 A8 1.89936 -0.00028 0.00000 -0.02294 -0.02293 1.87642 A9 1.89019 0.00088 0.00000 0.02523 0.02528 1.91547 A10 1.89613 0.00137 0.00000 0.00107 0.00088 1.89702 A11 1.90285 -0.00085 0.00000 -0.00145 -0.00156 1.90129 A12 1.84329 -0.00010 0.00000 0.00097 0.00114 1.84443 A13 2.02312 -0.00094 0.00000 -0.00270 -0.00283 2.02030 A14 1.89621 0.00136 0.00000 0.00111 0.00093 1.89714 A15 1.90312 -0.00085 0.00000 -0.00163 -0.00173 1.90138 A16 1.89941 -0.00028 0.00000 -0.02240 -0.02240 1.87701 A17 1.89029 0.00087 0.00000 0.02495 0.02499 1.91529 A18 1.84339 -0.00010 0.00000 0.00097 0.00113 1.84452 A19 1.92790 0.00007 0.00000 0.00137 0.00137 1.92927 A20 1.94801 0.00072 0.00000 -0.00017 -0.00017 1.94784 A21 1.95442 -0.00083 0.00000 -0.00112 -0.00112 1.95330 A22 1.87763 -0.00026 0.00000 -0.00018 -0.00018 1.87744 A23 1.87428 0.00029 0.00000 0.00026 0.00026 1.87454 A24 1.87813 0.00001 0.00000 -0.00015 -0.00015 1.87798 D1 3.10507 -0.00079 0.00000 0.00444 0.00442 3.10949 D2 -1.03517 0.00012 0.00000 -0.01432 -0.01421 -1.04938 D3 0.96054 0.00031 0.00000 -0.01182 -0.01191 0.94863 D4 -1.09022 -0.00059 0.00000 0.00501 0.00499 -1.08523 D5 1.05272 0.00032 0.00000 -0.01374 -0.01364 1.03908 D6 3.04843 0.00051 0.00000 -0.01125 -0.01134 3.03710 D7 1.01704 -0.00065 0.00000 0.00427 0.00425 1.02129 D8 -3.12320 0.00026 0.00000 -0.01449 -0.01438 -3.13758 D9 -1.12749 0.00045 0.00000 -0.01199 -0.01208 -1.13957 D10 0.56548 0.00133 0.00000 0.00000 0.00000 0.56549 D11 -1.57890 0.00128 0.00000 0.03067 0.03069 -1.54821 D12 2.70330 0.00113 0.00000 0.02979 0.02977 2.73308 D13 -1.57916 0.00129 0.00000 0.03134 0.03136 -1.54780 D14 2.55965 0.00125 0.00000 0.06201 0.06204 2.62169 D15 0.55866 0.00109 0.00000 0.06113 0.06113 0.61979 D16 2.70335 0.00112 0.00000 0.03039 0.03037 2.73372 D17 0.55897 0.00108 0.00000 0.06106 0.06105 0.62002 D18 -1.44202 0.00092 0.00000 0.06018 0.06014 -1.38187 D19 3.10613 -0.00079 0.00000 0.00438 0.00436 3.11049 D20 -1.08892 -0.00059 0.00000 0.00496 0.00494 -1.08398 D21 1.01800 -0.00065 0.00000 0.00387 0.00385 1.02185 D22 -1.03435 0.00012 0.00000 -0.01395 -0.01385 -1.04820 D23 1.05378 0.00032 0.00000 -0.01338 -0.01328 1.04051 D24 -3.12248 0.00026 0.00000 -0.01446 -0.01436 -3.13684 D25 0.96155 0.00031 0.00000 -0.01133 -0.01141 0.95014 D26 3.04969 0.00051 0.00000 -0.01076 -0.01084 3.03885 D27 -1.12657 0.00045 0.00000 -0.01184 -0.01193 -1.13850 Item Value Threshold Converged? Maximum Force 0.001393 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.051117 0.001800 NO RMS Displacement 0.015661 0.001200 NO Predicted change in Energy=-2.143506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115337 -0.180131 -0.088086 2 6 0 0.109583 0.108116 1.401439 3 6 0 1.552212 -0.108275 1.918924 4 6 0 2.671845 0.180087 0.911375 5 1 0 3.653985 0.030427 1.374574 6 1 0 2.612123 -0.482478 0.041837 7 1 0 2.636199 1.213915 0.544009 8 1 0 1.657850 -1.154284 2.241532 9 1 0 1.701280 0.497138 2.821912 10 1 0 -0.176713 1.154258 1.582934 11 1 0 -0.579535 -0.496819 2.004379 12 1 0 -1.168470 -0.031052 -0.353107 13 1 0 0.481934 0.482858 -0.722562 14 1 0 0.145855 -1.213760 -0.349454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533740 0.000000 3 C 2.610358 1.547835 0.000000 4 C 2.982794 2.609699 1.533586 0.000000 5 H 4.048641 3.545355 2.175547 1.096152 0.000000 6 H 2.747240 2.908612 2.187897 1.094831 1.767692 7 H 3.148629 2.888212 2.193994 1.097738 1.768154 8 H 3.085495 2.167149 1.099713 2.139638 2.477844 9 H 3.496695 2.168543 1.097331 2.166257 2.475008 10 H 2.139315 1.099691 2.167039 3.084523 3.997581 11 H 2.166606 1.097436 2.168551 3.496331 4.312462 12 H 1.096153 2.175137 3.545447 4.048644 5.122961 13 H 1.094918 2.188711 2.910735 2.749024 3.829436 14 H 1.097689 2.194150 2.888853 3.148511 4.102103 6 7 8 9 10 6 H 0.000000 7 H 1.769324 0.000000 8 H 2.490103 3.073617 0.000000 9 H 3.085141 2.564505 1.750977 0.000000 10 H 3.582106 2.999233 3.021380 2.343871 0.000000 11 H 3.746792 3.924314 2.344011 2.618860 1.750982 12 H 3.827878 4.102471 3.997735 4.312215 2.477256 13 H 2.460464 2.603749 3.584531 3.748373 2.489960 14 H 2.601991 3.590780 3.000478 3.924803 3.073382 11 12 13 14 11 H 0.000000 12 H 2.474172 0.000000 13 H 3.085885 1.767606 0.000000 14 H 2.565292 1.768123 1.769370 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2124979 5.1262636 4.0313040 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2152550151 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000607 -0.002769 0.001915 Rot= 1.000000 0.000164 0.000013 -0.000518 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453196552 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900215 -0.003870870 0.000947491 2 6 0.001214676 0.007177982 -0.000861802 3 6 -0.000461305 -0.007135283 -0.001342362 4 6 0.000170797 0.003844675 0.001181102 5 1 -0.000027352 0.000007031 0.000010067 6 1 0.000025472 -0.000006445 -0.000007362 7 1 -0.000022345 -0.000046606 0.000017597 8 1 0.000000066 0.000016100 -0.000010515 9 1 -0.000013222 -0.000011815 0.000040197 10 1 -0.000001448 -0.000005825 0.000008811 11 1 0.000010787 0.000022257 -0.000019605 12 1 0.000009859 -0.000016227 -0.000019249 13 1 -0.000018509 0.000003380 0.000030712 14 1 0.000012740 0.000021645 0.000024917 ------------------------------------------------------------------- Cartesian Forces: Max 0.007177982 RMS 0.001822984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003591054 RMS 0.000768971 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.14D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.0363D+00 4.5601D-01 Trust test= 9.84D-01 RLast= 1.52D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00346 0.01342 0.03503 0.04122 Eigenvalues --- 0.04708 0.05339 0.05408 0.05588 0.05595 Eigenvalues --- 0.07749 0.08324 0.11136 0.12767 0.13010 Eigenvalues --- 0.15480 0.15873 0.16139 0.16526 0.16621 Eigenvalues --- 0.21197 0.25301 0.27865 0.30261 0.32879 Eigenvalues --- 0.33324 0.33642 0.33743 0.33844 0.33875 Eigenvalues --- 0.34176 0.34455 0.34670 0.34967 0.35600 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.17801951D-07 EMin= 3.27665669D-03 Quartic linear search produced a step of 0.00282. Iteration 1 RMS(Cart)= 0.00117800 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89835 -0.00010 0.00000 -0.00037 -0.00037 2.89798 R2 2.07143 -0.00001 0.00000 -0.00004 -0.00004 2.07139 R3 2.06910 -0.00002 0.00000 -0.00004 -0.00004 2.06905 R4 2.07433 -0.00003 0.00000 -0.00011 -0.00011 2.07422 R5 2.92498 0.00013 -0.00001 0.00045 0.00043 2.92542 R6 2.07811 0.00000 0.00000 -0.00002 -0.00002 2.07810 R7 2.07385 -0.00003 0.00000 -0.00008 -0.00008 2.07378 R8 2.89806 0.00003 0.00000 0.00013 0.00013 2.89818 R9 2.07816 -0.00002 0.00000 -0.00005 -0.00004 2.07811 R10 2.07365 0.00002 0.00000 0.00007 0.00007 2.07372 R11 2.07143 -0.00002 0.00000 -0.00006 -0.00006 2.07137 R12 2.06893 0.00001 0.00000 0.00003 0.00003 2.06896 R13 2.07442 -0.00005 0.00000 -0.00018 -0.00018 2.07425 A1 1.92851 0.00004 0.00000 0.00031 0.00031 1.92882 A2 1.94870 -0.00004 0.00000 -0.00030 -0.00030 1.94840 A3 1.95338 -0.00003 0.00000 -0.00014 -0.00015 1.95323 A4 1.87720 0.00000 0.00000 -0.00001 -0.00001 1.87719 A5 1.87455 0.00000 0.00000 0.00007 0.00008 1.87463 A6 1.87801 0.00003 0.00000 0.00008 0.00008 1.87809 A7 2.02094 0.00000 -0.00001 -0.00016 -0.00017 2.02077 A8 1.87642 0.00142 -0.00006 0.00036 0.00030 1.87672 A9 1.91547 -0.00140 0.00007 -0.00011 -0.00004 1.91543 A10 1.89702 -0.00003 0.00000 0.00003 0.00004 1.89705 A11 1.90129 0.00006 0.00000 -0.00004 -0.00005 1.90124 A12 1.84443 -0.00002 0.00000 -0.00007 -0.00006 1.84437 A13 2.02030 0.00002 -0.00001 0.00004 0.00003 2.02033 A14 1.89714 -0.00003 0.00000 -0.00027 -0.00027 1.89688 A15 1.90138 0.00004 0.00000 0.00009 0.00008 1.90147 A16 1.87701 0.00139 -0.00006 -0.00012 -0.00018 1.87683 A17 1.91529 -0.00138 0.00007 0.00037 0.00044 1.91572 A18 1.84452 -0.00002 0.00000 -0.00014 -0.00013 1.84439 A19 1.92927 -0.00003 0.00000 -0.00013 -0.00012 1.92914 A20 1.94784 0.00004 0.00000 0.00024 0.00023 1.94808 A21 1.95330 -0.00003 0.00000 -0.00019 -0.00019 1.95311 A22 1.87744 0.00000 0.00000 0.00001 0.00001 1.87745 A23 1.87454 0.00002 0.00000 0.00007 0.00007 1.87461 A24 1.87798 0.00000 0.00000 0.00001 0.00001 1.87799 D1 3.10949 -0.00071 0.00001 -0.00245 -0.00244 3.10705 D2 -1.04938 0.00034 -0.00004 -0.00224 -0.00228 -1.05166 D3 0.94863 0.00036 -0.00003 -0.00218 -0.00222 0.94642 D4 -1.08523 -0.00071 0.00001 -0.00246 -0.00244 -1.08767 D5 1.03908 0.00034 -0.00004 -0.00224 -0.00228 1.03680 D6 3.03710 0.00036 -0.00003 -0.00219 -0.00222 3.03488 D7 1.02129 -0.00072 0.00001 -0.00266 -0.00265 1.01864 D8 -3.13758 0.00033 -0.00004 -0.00245 -0.00249 -3.14007 D9 -1.13957 0.00035 -0.00003 -0.00239 -0.00243 -1.14199 D10 0.56549 0.00359 0.00000 0.00000 0.00000 0.56549 D11 -1.54821 0.00178 0.00009 0.00033 0.00042 -1.54779 D12 2.73308 0.00180 0.00008 0.00059 0.00067 2.73375 D13 -1.54780 0.00175 0.00009 -0.00039 -0.00030 -1.54810 D14 2.62169 -0.00005 0.00017 -0.00006 0.00012 2.62181 D15 0.61979 -0.00003 0.00017 0.00020 0.00037 0.62017 D16 2.73372 0.00176 0.00009 -0.00031 -0.00022 2.73350 D17 0.62002 -0.00004 0.00017 0.00003 0.00020 0.62022 D18 -1.38187 -0.00002 0.00017 0.00028 0.00045 -1.38142 D19 3.11049 -0.00071 0.00001 -0.00163 -0.00161 3.10888 D20 -1.08398 -0.00070 0.00001 -0.00154 -0.00153 -1.08551 D21 1.02185 -0.00070 0.00001 -0.00150 -0.00149 1.02036 D22 -1.04820 0.00033 -0.00004 -0.00204 -0.00208 -1.05028 D23 1.04051 0.00033 -0.00004 -0.00195 -0.00199 1.03852 D24 -3.13684 0.00034 -0.00004 -0.00191 -0.00195 -3.13880 D25 0.95014 0.00035 -0.00003 -0.00207 -0.00211 0.94803 D26 3.03885 0.00035 -0.00003 -0.00199 -0.00202 3.03683 D27 -1.13850 0.00036 -0.00003 -0.00195 -0.00198 -1.14048 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004145 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-2.575463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115406 -0.179752 -0.087948 2 6 0 0.109416 0.108574 1.401374 3 6 0 1.552211 -0.108307 1.918876 4 6 0 2.671970 0.179578 0.911229 5 1 0 3.653997 0.031165 1.374993 6 1 0 2.613109 -0.483966 0.042361 7 1 0 2.635610 1.212899 0.542791 8 1 0 1.657351 -1.154464 2.241085 9 1 0 1.701410 0.496588 2.822232 10 1 0 -0.176652 1.154736 1.583056 11 1 0 -0.579789 -0.496238 2.004264 12 1 0 -1.168848 -0.032868 -0.352881 13 1 0 0.480382 0.484745 -0.722200 14 1 0 0.148048 -1.212691 -0.349525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533543 0.000000 3 C 2.610247 1.548064 0.000000 4 C 2.982773 2.609974 1.533652 0.000000 5 H 4.048837 3.545524 2.175492 1.096121 0.000000 6 H 2.748512 2.909724 2.188134 1.094846 1.767687 7 H 3.147284 2.887621 2.193843 1.097643 1.768097 8 H 3.084983 2.167136 1.099690 2.139541 2.478392 9 H 3.496770 2.168833 1.097366 2.166660 2.474615 10 H 2.139361 1.099682 2.167261 3.084952 3.997446 11 H 2.166371 1.097395 2.168688 3.496482 4.312665 12 H 1.096132 2.175172 3.545523 4.049072 5.123425 13 H 1.094895 2.188307 2.911324 2.750323 3.830899 14 H 1.097630 2.193828 2.887383 3.146124 4.100343 6 7 8 9 10 6 H 0.000000 7 H 1.769263 0.000000 8 H 2.489463 3.073370 0.000000 9 H 3.085509 2.565479 1.750899 0.000000 10 H 3.583553 2.999058 3.021419 2.344319 0.000000 11 H 3.747507 3.923753 2.343958 2.618901 1.750900 12 H 3.829217 4.102202 3.996753 4.312777 2.478449 13 H 2.464037 2.602964 3.585152 3.748873 2.488933 14 H 2.600219 3.587155 2.998774 3.923597 3.073274 11 12 13 14 11 H 0.000000 12 H 2.473425 0.000000 13 H 3.085432 1.767563 0.000000 14 H 2.565809 1.768109 1.769356 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2126692 5.1261662 4.0312459 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2147772353 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000067 0.000338 0.000005 Rot= 1.000000 0.000010 -0.000010 0.000073 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453196811 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873206 -0.003834584 0.000888452 2 6 0.001307896 0.007166347 -0.000737761 3 6 -0.000560632 -0.007172021 -0.001388935 4 6 0.000127175 0.003846173 0.001235085 5 1 -0.000005000 0.000000610 0.000007725 6 1 -0.000000270 -0.000003498 0.000009040 7 1 -0.000001098 0.000011120 -0.000004762 8 1 0.000000905 0.000000205 0.000007340 9 1 -0.000002227 0.000007741 -0.000010948 10 1 -0.000002116 0.000001055 -0.000002112 11 1 0.000008151 0.000001850 0.000010890 12 1 -0.000003069 -0.000006005 -0.000011700 13 1 -0.000001543 -0.000007430 -0.000007345 14 1 0.000005033 -0.000011562 0.000005030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007172021 RMS 0.001824989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599955 RMS 0.000770438 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.60D-07 DEPred=-2.58D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.24D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00325 0.00346 0.01343 0.03550 0.04124 Eigenvalues --- 0.04718 0.05327 0.05391 0.05592 0.05616 Eigenvalues --- 0.07727 0.08164 0.11150 0.12837 0.12999 Eigenvalues --- 0.15413 0.15520 0.16179 0.16511 0.16848 Eigenvalues --- 0.21208 0.24501 0.27863 0.30779 0.32933 Eigenvalues --- 0.33363 0.33640 0.33780 0.33853 0.33917 Eigenvalues --- 0.34167 0.34617 0.34671 0.35012 0.36159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.20748387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00546 -0.00546 Iteration 1 RMS(Cart)= 0.00010768 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 0.00000 0.00000 -0.00002 -0.00002 2.89796 R2 2.07139 0.00001 0.00000 0.00002 0.00002 2.07141 R3 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R4 2.07422 0.00001 0.00000 0.00001 0.00001 2.07423 R5 2.92542 0.00001 0.00000 0.00007 0.00008 2.92549 R6 2.07810 0.00000 0.00000 0.00000 0.00000 2.07809 R7 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 R8 2.89818 0.00000 0.00000 0.00000 0.00000 2.89819 R9 2.07811 0.00001 0.00000 0.00001 0.00001 2.07812 R10 2.07372 -0.00001 0.00000 -0.00002 -0.00002 2.07370 R11 2.07137 0.00000 0.00000 -0.00001 -0.00001 2.07136 R12 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 R13 2.07425 0.00001 0.00000 0.00003 0.00002 2.07427 A1 1.92882 0.00001 0.00000 0.00009 0.00009 1.92892 A2 1.94840 0.00001 0.00000 0.00005 0.00005 1.94845 A3 1.95323 -0.00001 0.00000 -0.00008 -0.00008 1.95315 A4 1.87719 -0.00001 0.00000 -0.00004 -0.00004 1.87715 A5 1.87463 0.00000 0.00000 -0.00002 -0.00002 1.87461 A6 1.87809 0.00000 0.00000 -0.00001 -0.00001 1.87808 A7 2.02077 -0.00001 0.00000 -0.00012 -0.00012 2.02066 A8 1.87672 0.00142 0.00000 0.00008 0.00008 1.87681 A9 1.91543 -0.00138 0.00000 0.00012 0.00012 1.91555 A10 1.89705 -0.00003 0.00000 0.00001 0.00001 1.89707 A11 1.90124 0.00005 0.00000 -0.00010 -0.00010 1.90114 A12 1.84437 -0.00002 0.00000 0.00001 0.00001 1.84438 A13 2.02033 0.00000 0.00000 -0.00005 -0.00005 2.02028 A14 1.89688 -0.00003 0.00000 0.00005 0.00005 1.89693 A15 1.90147 0.00006 0.00000 -0.00002 -0.00002 1.90145 A16 1.87683 0.00142 0.00000 0.00004 0.00004 1.87687 A17 1.91572 -0.00140 0.00000 -0.00005 -0.00005 1.91567 A18 1.84439 -0.00002 0.00000 0.00004 0.00004 1.84443 A19 1.92914 -0.00001 0.00000 -0.00007 -0.00007 1.92907 A20 1.94808 0.00000 0.00000 -0.00001 -0.00001 1.94807 A21 1.95311 0.00000 0.00000 0.00001 0.00001 1.95312 A22 1.87745 0.00000 0.00000 0.00000 0.00000 1.87746 A23 1.87461 0.00000 0.00000 0.00003 0.00003 1.87463 A24 1.87799 0.00000 0.00000 0.00005 0.00005 1.87804 D1 3.10705 -0.00071 -0.00001 -0.00011 -0.00012 3.10693 D2 -1.05166 0.00033 -0.00001 -0.00011 -0.00012 -1.05178 D3 0.94642 0.00037 -0.00001 0.00001 0.00000 0.94642 D4 -1.08767 -0.00070 -0.00001 -0.00007 -0.00008 -1.08775 D5 1.03680 0.00034 -0.00001 -0.00006 -0.00007 1.03673 D6 3.03488 0.00037 -0.00001 0.00006 0.00005 3.03492 D7 1.01864 -0.00071 -0.00001 -0.00010 -0.00011 1.01853 D8 -3.14007 0.00033 -0.00001 -0.00010 -0.00011 -3.14018 D9 -1.14199 0.00037 -0.00001 0.00002 0.00001 -1.14198 D10 0.56549 0.00360 0.00000 0.00000 0.00000 0.56549 D11 -1.54779 0.00177 0.00000 -0.00006 -0.00006 -1.54785 D12 2.73375 0.00178 0.00000 -0.00012 -0.00012 2.73363 D13 -1.54810 0.00178 0.00000 -0.00004 -0.00004 -1.54814 D14 2.62181 -0.00005 0.00000 -0.00010 -0.00010 2.62171 D15 0.62017 -0.00005 0.00000 -0.00016 -0.00016 0.62001 D16 2.73350 0.00179 0.00000 0.00000 -0.00001 2.73350 D17 0.62022 -0.00004 0.00000 -0.00007 -0.00006 0.62016 D18 -1.38142 -0.00004 0.00000 -0.00013 -0.00012 -1.38154 D19 3.10888 -0.00070 -0.00001 -0.00008 -0.00009 3.10879 D20 -1.08551 -0.00071 -0.00001 -0.00013 -0.00014 -1.08565 D21 1.02036 -0.00070 -0.00001 -0.00007 -0.00008 1.02028 D22 -1.05028 0.00034 -0.00001 -0.00001 -0.00003 -1.05031 D23 1.03852 0.00034 -0.00001 -0.00006 -0.00008 1.03844 D24 -3.13880 0.00034 -0.00001 -0.00001 -0.00002 -3.13881 D25 0.94803 0.00037 -0.00001 0.00002 0.00001 0.94805 D26 3.03683 0.00036 -0.00001 -0.00003 -0.00004 3.03679 D27 -1.14048 0.00037 -0.00001 0.00003 0.00002 -1.14046 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.380635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.5135 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6353 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9121 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5549 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4082 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6065 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7817 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.5282 -DE/DX = 0.0014 ! ! A9 A(1,2,11) 109.7458 -DE/DX = -0.0014 ! ! A10 A(3,2,10) 108.693 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9331 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.6744 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7562 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.683 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9461 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.5343 -DE/DX = 0.0014 ! ! A17 A(4,3,9) 109.7627 -DE/DX = -0.0014 ! ! A18 A(8,3,9) 105.6758 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5318 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6167 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9048 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5702 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4071 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6009 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.021 -DE/DX = -0.0007 ! ! D2 D(12,1,2,10) -60.2557 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 54.2256 -DE/DX = 0.0004 ! ! D4 D(13,1,2,3) -62.319 -DE/DX = -0.0007 ! ! D5 D(13,1,2,10) 59.4043 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 173.8856 -DE/DX = 0.0004 ! ! D7 D(14,1,2,3) 58.364 -DE/DX = -0.0007 ! ! D8 D(14,1,2,10) -179.9127 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -65.4314 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 32.4 -DE/DX = 0.0036 ! ! D11 D(1,2,3,8) -88.6821 -DE/DX = 0.0018 ! ! D12 D(1,2,3,9) 156.6323 -DE/DX = 0.0018 ! ! D13 D(10,2,3,4) -88.6994 -DE/DX = 0.0018 ! ! D14 D(10,2,3,8) 150.2185 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 35.5329 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 156.6181 -DE/DX = 0.0018 ! ! D17 D(11,2,3,8) 35.5361 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -79.1496 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.1256 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -62.1951 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 58.4625 -DE/DX = -0.0007 ! ! D22 D(8,3,4,5) -60.1766 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 59.5027 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) -179.8398 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 54.3183 -DE/DX = 0.0004 ! ! D26 D(9,3,4,6) 173.9976 -DE/DX = 0.0004 ! ! D27 D(9,3,4,7) -65.3449 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00862650 RMS(Int)= 0.00637490 Iteration 2 RMS(Cart)= 0.00004365 RMS(Int)= 0.00637482 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637482 Iteration 1 RMS(Cart)= 0.00568563 RMS(Int)= 0.00419952 Iteration 2 RMS(Cart)= 0.00374682 RMS(Int)= 0.00464758 Iteration 3 RMS(Cart)= 0.00246877 RMS(Int)= 0.00534263 Iteration 4 RMS(Cart)= 0.00162654 RMS(Int)= 0.00591592 Iteration 5 RMS(Cart)= 0.00107159 RMS(Int)= 0.00632977 Iteration 6 RMS(Cart)= 0.00070596 RMS(Int)= 0.00661503 Iteration 7 RMS(Cart)= 0.00046508 RMS(Int)= 0.00680771 Iteration 8 RMS(Cart)= 0.00030638 RMS(Int)= 0.00693653 Iteration 9 RMS(Cart)= 0.00020184 RMS(Int)= 0.00702215 Iteration 10 RMS(Cart)= 0.00013297 RMS(Int)= 0.00707888 Iteration 11 RMS(Cart)= 0.00008759 RMS(Int)= 0.00711639 Iteration 12 RMS(Cart)= 0.00005770 RMS(Int)= 0.00714116 Iteration 13 RMS(Cart)= 0.00003801 RMS(Int)= 0.00715750 Iteration 14 RMS(Cart)= 0.00002504 RMS(Int)= 0.00716827 Iteration 15 RMS(Cart)= 0.00001650 RMS(Int)= 0.00717538 Iteration 16 RMS(Cart)= 0.00001087 RMS(Int)= 0.00718006 Iteration 17 RMS(Cart)= 0.00000716 RMS(Int)= 0.00718314 Iteration 18 RMS(Cart)= 0.00000472 RMS(Int)= 0.00718518 Iteration 19 RMS(Cart)= 0.00000311 RMS(Int)= 0.00718652 Iteration 20 RMS(Cart)= 0.00000205 RMS(Int)= 0.00718740 Iteration 21 RMS(Cart)= 0.00000135 RMS(Int)= 0.00718798 Iteration 22 RMS(Cart)= 0.00000089 RMS(Int)= 0.00718836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125711 -0.194075 -0.087357 2 6 0 0.114233 0.122325 1.393905 3 6 0 1.553195 -0.122074 1.910000 4 6 0 2.679543 0.193935 0.918200 5 1 0 3.658491 0.034859 1.384935 6 1 0 2.627961 -0.446678 0.031799 7 1 0 2.644037 1.236576 0.576787 8 1 0 1.639816 -1.171815 2.226077 9 1 0 1.713628 0.474734 2.816799 10 1 0 -0.153600 1.172071 1.582664 11 1 0 -0.585751 -0.474383 1.992449 12 1 0 -1.178663 -0.036600 -0.348185 13 1 0 0.475627 0.447468 -0.739805 14 1 0 0.120004 -1.236344 -0.328562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533564 0.000000 3 C 2.610239 1.548127 0.000000 4 C 3.005187 2.610027 1.533685 0.000000 5 H 4.066970 3.545348 2.175453 1.096123 0.000000 6 H 2.767800 2.915120 2.188180 1.094876 1.767724 7 H 3.187374 2.882558 2.193929 1.097690 1.768147 8 H 3.070023 2.166728 1.099710 2.157973 2.497725 9 H 3.502085 2.169535 1.097362 2.148609 2.454836 10 H 2.157801 1.099696 2.166820 3.070010 3.983012 11 H 2.148442 1.097403 2.169334 3.501829 4.317638 12 H 1.096146 2.175250 3.545385 4.067263 5.138761 13 H 1.094931 2.188387 2.916676 2.769568 3.849077 14 H 1.097671 2.193834 2.882152 3.186120 4.131940 6 7 8 9 10 6 H 0.000000 7 H 1.769354 0.000000 8 H 2.513387 3.086902 0.000000 9 H 3.072659 2.542385 1.750864 0.000000 10 H 3.572480 2.973671 3.020616 2.344335 0.000000 11 H 3.764687 3.919568 2.343959 2.620595 1.750854 12 H 3.847458 4.133955 3.982381 4.317862 2.497963 13 H 2.455079 2.656710 3.574055 3.766009 2.512934 14 H 2.653919 3.647703 2.973243 3.919276 3.086764 11 12 13 14 11 H 0.000000 12 H 2.453929 0.000000 13 H 3.072710 1.767586 0.000000 14 H 2.542788 1.768136 1.769410 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3048158 5.0702968 4.0208055 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1127404445 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.98D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000850 -0.003419 -0.002435 Rot= 1.000000 0.000225 -0.000001 -0.000637 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453643784 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007028 -0.001024149 0.000317202 2 6 0.000776937 0.003510826 0.000291136 3 6 -0.000765831 -0.003517457 -0.000315687 4 6 -0.000252962 0.001022482 0.000284867 5 1 -0.000001835 -0.000030392 -0.000040023 6 1 0.000328224 0.000060515 -0.000347193 7 1 -0.000422063 -0.000078049 0.000259007 8 1 0.001438981 0.000083395 -0.001383653 9 1 -0.001547180 -0.000592052 0.001097423 10 1 -0.000232554 -0.000075321 -0.001992060 11 1 0.000497980 0.000602014 0.001827068 12 1 0.000028768 0.000025781 -0.000034491 13 1 -0.000020910 -0.000061125 -0.000452247 14 1 0.000165420 0.000073533 0.000488653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517457 RMS 0.001038534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361111 RMS 0.000668198 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00346 0.01346 0.03565 0.04113 Eigenvalues --- 0.04708 0.05327 0.05391 0.05593 0.05616 Eigenvalues --- 0.07717 0.08150 0.11142 0.12846 0.12990 Eigenvalues --- 0.15415 0.15517 0.16180 0.16507 0.16842 Eigenvalues --- 0.21260 0.24523 0.27877 0.30780 0.32936 Eigenvalues --- 0.33369 0.33639 0.33780 0.33853 0.33919 Eigenvalues --- 0.34167 0.34619 0.34674 0.35013 0.36136 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05785261D-04 EMin= 3.24434480D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01511123 RMS(Int)= 0.00021333 Iteration 2 RMS(Cart)= 0.00023009 RMS(Int)= 0.00006317 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006317 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 -0.00014 0.00000 -0.00035 -0.00035 2.89766 R2 2.07142 -0.00001 0.00000 0.00000 0.00000 2.07142 R3 2.06912 0.00022 0.00000 -0.00005 -0.00005 2.06907 R4 2.07430 -0.00014 0.00000 0.00015 0.00015 2.07445 R5 2.92554 -0.00080 0.00000 -0.00364 -0.00364 2.92189 R6 2.07813 -0.00036 0.00000 0.00025 0.00025 2.07837 R7 2.07379 0.00035 0.00000 0.00025 0.00025 2.07404 R8 2.89824 -0.00015 0.00000 -0.00037 -0.00037 2.89787 R9 2.07815 -0.00036 0.00000 0.00031 0.00031 2.07846 R10 2.07371 0.00036 0.00000 0.00024 0.00024 2.07396 R11 2.07137 -0.00001 0.00000 -0.00007 -0.00007 2.07131 R12 2.06902 0.00023 0.00000 -0.00003 -0.00003 2.06899 R13 2.07433 -0.00014 0.00000 0.00021 0.00021 2.07455 A1 1.92889 0.00008 0.00000 0.00145 0.00145 1.93034 A2 1.94845 0.00071 0.00000 0.00025 0.00025 1.94870 A3 1.95317 -0.00085 0.00000 -0.00189 -0.00189 1.95128 A4 1.87716 -0.00025 0.00000 -0.00027 -0.00027 1.87689 A5 1.87460 0.00029 0.00000 0.00041 0.00042 1.87502 A6 1.87808 0.00003 0.00000 0.00007 0.00007 1.87815 A7 2.02068 -0.00096 0.00000 -0.00326 -0.00338 2.01730 A8 1.90142 -0.00030 0.00000 -0.02155 -0.02155 1.87987 A9 1.89108 0.00090 0.00000 0.02509 0.02515 1.91622 A10 1.89637 0.00136 0.00000 0.00122 0.00104 1.89741 A11 1.90203 -0.00084 0.00000 -0.00227 -0.00237 1.89967 A12 1.84427 -0.00010 0.00000 0.00116 0.00131 1.84558 A13 2.02029 -0.00092 0.00000 -0.00268 -0.00280 2.01749 A14 1.89623 0.00135 0.00000 0.00120 0.00103 1.89726 A15 1.90235 -0.00085 0.00000 -0.00198 -0.00208 1.90027 A16 1.90149 -0.00030 0.00000 -0.02169 -0.02169 1.87980 A17 1.89120 0.00088 0.00000 0.02451 0.02455 1.91575 A18 1.84432 -0.00010 0.00000 0.00096 0.00111 1.84543 A19 1.92905 0.00007 0.00000 0.00085 0.00085 1.92990 A20 1.94807 0.00074 0.00000 0.00031 0.00031 1.94838 A21 1.95314 -0.00083 0.00000 -0.00141 -0.00141 1.95173 A22 1.87747 -0.00027 0.00000 -0.00026 -0.00026 1.87721 A23 1.87462 0.00029 0.00000 0.00043 0.00043 1.87506 A24 1.87803 0.00001 0.00000 0.00010 0.00010 1.87813 D1 3.09468 -0.00077 0.00000 0.00263 0.00260 3.09728 D2 -1.04575 0.00011 0.00000 -0.01525 -0.01515 -1.06090 D3 0.95264 0.00031 0.00000 -0.01184 -0.01192 0.94072 D4 -1.10000 -0.00057 0.00000 0.00342 0.00340 -1.09660 D5 1.04275 0.00031 0.00000 -0.01445 -0.01435 1.02840 D6 3.04115 0.00051 0.00000 -0.01105 -0.01112 3.03003 D7 1.00630 -0.00063 0.00000 0.00237 0.00235 1.00864 D8 -3.13414 0.00025 0.00000 -0.01550 -0.01541 3.13364 D9 -1.13574 0.00045 0.00000 -0.01210 -0.01218 -1.14792 D10 0.62831 0.00125 0.00000 0.00000 0.00000 0.62832 D11 -1.51682 0.00124 0.00000 0.02960 0.02962 -1.48720 D12 2.76469 0.00109 0.00000 0.02887 0.02885 2.79355 D13 -1.51710 0.00125 0.00000 0.02983 0.02984 -1.48726 D14 2.62096 0.00124 0.00000 0.05942 0.05945 2.68041 D15 0.61928 0.00108 0.00000 0.05869 0.05869 0.67797 D16 2.76456 0.00109 0.00000 0.02900 0.02899 2.79355 D17 0.61943 0.00108 0.00000 0.05860 0.05860 0.67803 D18 -1.38225 0.00092 0.00000 0.05787 0.05784 -1.32441 D19 3.09655 -0.00077 0.00000 0.00316 0.00314 3.09969 D20 -1.09789 -0.00057 0.00000 0.00361 0.00359 -1.09429 D21 1.00805 -0.00063 0.00000 0.00297 0.00295 1.01101 D22 -1.04428 0.00011 0.00000 -0.01441 -0.01431 -1.05860 D23 1.04446 0.00031 0.00000 -0.01396 -0.01386 1.03060 D24 -3.13278 0.00026 0.00000 -0.01460 -0.01451 3.13590 D25 0.95427 0.00031 0.00000 -0.01163 -0.01171 0.94256 D26 3.04302 0.00050 0.00000 -0.01118 -0.01126 3.03176 D27 -1.13422 0.00045 0.00000 -0.01182 -0.01190 -1.14612 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.048816 0.001800 NO RMS Displacement 0.015154 0.001200 NO Predicted change in Energy=-2.073000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121076 -0.196887 -0.084561 2 6 0 0.113853 0.121502 1.396885 3 6 0 1.551342 -0.121128 1.912143 4 6 0 2.674158 0.196806 0.917262 5 1 0 3.655077 0.036842 1.379452 6 1 0 2.619412 -0.441420 0.029348 7 1 0 2.636272 1.240483 0.578925 8 1 0 1.649077 -1.178089 2.200245 9 1 0 1.699492 0.453871 2.835134 10 1 0 -0.144686 1.178452 1.556994 11 1 0 -0.586461 -0.453500 2.016171 12 1 0 -1.172666 -0.039426 -0.350842 13 1 0 0.483544 0.442529 -0.736019 14 1 0 0.125471 -1.240037 -0.321432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533378 0.000000 3 C 2.605677 1.546200 0.000000 4 C 2.995325 2.605930 1.533488 0.000000 5 H 4.056759 3.542278 2.175870 1.096088 0.000000 6 H 2.753733 2.909444 2.188213 1.094860 1.767517 7 H 3.179499 2.878155 2.192835 1.097803 1.768491 8 H 3.052300 2.165926 1.099873 2.141768 2.484711 9 H 3.501796 2.166398 1.097490 2.166631 2.473304 10 H 2.141687 1.099828 2.165998 3.052666 3.971522 11 H 2.166913 1.097535 2.165986 3.501733 4.317000 12 H 1.096149 2.176139 3.542315 4.057332 5.129019 13 H 1.094904 2.188381 2.910441 2.755451 3.833852 14 H 1.097749 2.192382 2.876443 3.177213 4.120867 6 7 8 9 10 6 H 0.000000 7 H 1.769496 0.000000 8 H 2.489382 3.074528 0.000000 9 H 3.085488 2.566475 1.751833 0.000000 10 H 3.549356 2.948591 3.030617 2.357891 0.000000 11 H 3.771636 3.914239 2.357233 2.592220 1.751935 12 H 3.832232 4.124396 3.970747 4.317763 2.485923 13 H 2.434971 2.645760 3.550565 3.772505 2.488808 14 H 2.642078 3.642491 2.946874 3.912899 3.074176 11 12 13 14 11 H 0.000000 12 H 2.473428 0.000000 13 H 3.085827 1.767392 0.000000 14 H 2.567075 1.768471 1.769499 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2777660 5.0986336 4.0364803 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2297759270 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000852 -0.002237 0.001967 Rot= 1.000000 0.000154 -0.000006 -0.000423 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453848212 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000991692 -0.003666294 0.000928491 2 6 0.001515293 0.006708429 -0.000719976 3 6 -0.000656758 -0.006687315 -0.001501312 4 6 0.000128493 0.003625618 0.001357504 5 1 0.000023945 0.000012603 -0.000010496 6 1 0.000016707 -0.000000714 -0.000012454 7 1 -0.000008899 -0.000031696 0.000001435 8 1 0.000000058 0.000027518 -0.000027945 9 1 0.000013793 -0.000006085 0.000028368 10 1 -0.000004478 -0.000010746 -0.000023327 11 1 -0.000049757 0.000020295 -0.000039451 12 1 0.000007964 -0.000008614 0.000012026 13 1 0.000000487 0.000007975 0.000009644 14 1 0.000004843 0.000009026 -0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.006708429 RMS 0.001728785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003446740 RMS 0.000737868 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.04D-04 DEPred=-2.07D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0363D+00 4.4072D-01 Trust test= 9.86D-01 RLast= 1.47D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00346 0.01363 0.03562 0.04123 Eigenvalues --- 0.04721 0.05336 0.05395 0.05587 0.05612 Eigenvalues --- 0.07726 0.08157 0.11170 0.12820 0.12996 Eigenvalues --- 0.15420 0.15504 0.16179 0.16513 0.16850 Eigenvalues --- 0.21218 0.24519 0.27862 0.30783 0.32936 Eigenvalues --- 0.33353 0.33640 0.33780 0.33853 0.33916 Eigenvalues --- 0.34167 0.34613 0.34672 0.35005 0.36180 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76263939D-07 EMin= 3.24473962D-03 Quartic linear search produced a step of 0.00491. Iteration 1 RMS(Cart)= 0.00067120 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 -0.00001 0.00000 0.00004 0.00003 2.89770 R2 2.07142 -0.00001 0.00000 -0.00002 -0.00002 2.07140 R3 2.06907 0.00000 0.00000 0.00001 0.00001 2.06908 R4 2.07445 -0.00001 0.00000 -0.00002 -0.00002 2.07442 R5 2.92189 -0.00002 -0.00002 -0.00026 -0.00028 2.92161 R6 2.07837 -0.00001 0.00000 -0.00001 -0.00001 2.07836 R7 2.07404 0.00000 0.00000 0.00001 0.00001 2.07405 R8 2.89787 0.00000 0.00000 -0.00002 -0.00002 2.89785 R9 2.07846 -0.00003 0.00000 -0.00007 -0.00007 2.07839 R10 2.07396 0.00002 0.00000 0.00005 0.00005 2.07400 R11 2.07131 0.00002 0.00000 0.00005 0.00005 2.07135 R12 2.06899 0.00001 0.00000 0.00004 0.00004 2.06903 R13 2.07455 -0.00003 0.00000 -0.00007 -0.00007 2.07448 A1 1.93034 -0.00001 0.00001 -0.00014 -0.00013 1.93021 A2 1.94870 -0.00002 0.00000 -0.00013 -0.00013 1.94857 A3 1.95128 0.00002 -0.00001 0.00018 0.00017 1.95146 A4 1.87689 0.00001 0.00000 0.00003 0.00003 1.87692 A5 1.87502 0.00000 0.00000 0.00004 0.00004 1.87506 A6 1.87815 0.00000 0.00000 0.00003 0.00003 1.87818 A7 2.01730 0.00006 -0.00002 0.00021 0.00020 2.01749 A8 1.87987 0.00133 -0.00011 -0.00025 -0.00036 1.87951 A9 1.91622 -0.00140 0.00012 -0.00042 -0.00030 1.91592 A10 1.89741 -0.00005 0.00001 0.00000 0.00000 1.89741 A11 1.89967 0.00008 -0.00001 0.00060 0.00058 1.90025 A12 1.84558 -0.00001 0.00001 -0.00017 -0.00017 1.84542 A13 2.01749 0.00004 -0.00001 0.00000 -0.00001 2.01748 A14 1.89726 -0.00004 0.00001 -0.00017 -0.00016 1.89710 A15 1.90027 0.00006 -0.00001 0.00033 0.00032 1.90058 A16 1.87980 0.00134 -0.00011 -0.00018 -0.00029 1.87952 A17 1.91575 -0.00135 0.00012 0.00003 0.00015 1.91591 A18 1.84543 -0.00001 0.00001 -0.00003 -0.00002 1.84541 A19 1.92990 0.00003 0.00000 0.00027 0.00027 1.93017 A20 1.94838 0.00002 0.00000 0.00007 0.00007 1.94845 A21 1.95173 -0.00002 -0.00001 -0.00006 -0.00007 1.95166 A22 1.87721 -0.00002 0.00000 -0.00008 -0.00008 1.87713 A23 1.87506 -0.00001 0.00000 -0.00005 -0.00005 1.87500 A24 1.87813 -0.00001 0.00000 -0.00016 -0.00016 1.87798 D1 3.09728 -0.00066 0.00001 -0.00104 -0.00103 3.09625 D2 -1.06090 0.00034 -0.00007 -0.00109 -0.00117 -1.06207 D3 0.94072 0.00032 -0.00006 -0.00166 -0.00171 0.93901 D4 -1.09660 -0.00067 0.00002 -0.00119 -0.00117 -1.09777 D5 1.02840 0.00033 -0.00007 -0.00124 -0.00131 1.02709 D6 3.03003 0.00031 -0.00005 -0.00180 -0.00185 3.02817 D7 1.00864 -0.00066 0.00001 -0.00111 -0.00110 1.00754 D8 3.13364 0.00033 -0.00008 -0.00116 -0.00124 3.13240 D9 -1.14792 0.00032 -0.00006 -0.00172 -0.00178 -1.14970 D10 0.62832 0.00345 0.00000 0.00000 0.00000 0.62832 D11 -1.48720 0.00171 0.00015 0.00036 0.00051 -1.48669 D12 2.79355 0.00172 0.00014 0.00031 0.00045 2.79400 D13 -1.48726 0.00170 0.00015 0.00018 0.00033 -1.48693 D14 2.68041 -0.00003 0.00029 0.00054 0.00084 2.68124 D15 0.67797 -0.00003 0.00029 0.00049 0.00078 0.67875 D16 2.79355 0.00169 0.00014 0.00007 0.00022 2.79376 D17 0.67803 -0.00004 0.00029 0.00043 0.00072 0.67875 D18 -1.32441 -0.00003 0.00028 0.00038 0.00067 -1.32374 D19 3.09969 -0.00067 0.00002 -0.00104 -0.00102 3.09867 D20 -1.09429 -0.00066 0.00002 -0.00092 -0.00090 -1.09519 D21 1.01101 -0.00067 0.00001 -0.00111 -0.00110 1.00991 D22 -1.05860 0.00032 -0.00007 -0.00139 -0.00146 -1.06006 D23 1.03060 0.00033 -0.00007 -0.00127 -0.00133 1.02927 D24 3.13590 0.00032 -0.00007 -0.00146 -0.00153 3.13437 D25 0.94256 0.00033 -0.00006 -0.00150 -0.00156 0.94100 D26 3.03176 0.00034 -0.00006 -0.00138 -0.00144 3.03033 D27 -1.14612 0.00033 -0.00006 -0.00157 -0.00163 -1.14775 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-1.394906D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5462 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.6006 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6525 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8003 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5379 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4306 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6101 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5825 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 107.7086 -DE/DX = 0.0013 ! ! A9 A(1,2,11) 109.7915 -DE/DX = -0.0014 ! ! A10 A(3,2,10) 108.7134 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8429 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.7441 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5937 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7053 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8772 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.7048 -DE/DX = 0.0013 ! ! A17 A(4,3,9) 109.7645 -DE/DX = -0.0014 ! ! A18 A(8,3,9) 105.7352 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5752 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6338 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8257 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5565 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4328 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6091 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.4613 -DE/DX = -0.0007 ! ! D2 D(12,1,2,10) -60.7852 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 53.8995 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -62.8304 -DE/DX = -0.0007 ! ! D5 D(13,1,2,10) 58.9231 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 173.6077 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 57.791 -DE/DX = -0.0007 ! ! D8 D(14,1,2,10) 179.5445 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -65.7708 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 36.0 -DE/DX = 0.0034 ! ! D11 D(1,2,3,8) -85.2102 -DE/DX = 0.0017 ! ! D12 D(1,2,3,9) 160.0585 -DE/DX = 0.0017 ! ! D13 D(10,2,3,4) -85.2136 -DE/DX = 0.0017 ! ! D14 D(10,2,3,8) 153.5761 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 38.8448 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 160.0584 -DE/DX = 0.0017 ! ! D17 D(11,2,3,8) 38.8482 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -75.8831 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.5992 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -62.6985 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 57.9264 -DE/DX = -0.0007 ! ! D22 D(8,3,4,5) -60.6532 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 59.0491 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) 179.674 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 54.005 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 173.7073 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -65.6678 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00869445 RMS(Int)= 0.00637498 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00637490 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637490 Iteration 1 RMS(Cart)= 0.00573041 RMS(Int)= 0.00419991 Iteration 2 RMS(Cart)= 0.00377628 RMS(Int)= 0.00464799 Iteration 3 RMS(Cart)= 0.00248821 RMS(Int)= 0.00534312 Iteration 4 RMS(Cart)= 0.00163938 RMS(Int)= 0.00591650 Iteration 5 RMS(Cart)= 0.00108008 RMS(Int)= 0.00633044 Iteration 6 RMS(Cart)= 0.00071158 RMS(Int)= 0.00661577 Iteration 7 RMS(Cart)= 0.00046880 RMS(Int)= 0.00680851 Iteration 8 RMS(Cart)= 0.00030885 RMS(Int)= 0.00693737 Iteration 9 RMS(Cart)= 0.00020347 RMS(Int)= 0.00702303 Iteration 10 RMS(Cart)= 0.00013405 RMS(Int)= 0.00707979 Iteration 11 RMS(Cart)= 0.00008831 RMS(Int)= 0.00711731 Iteration 12 RMS(Cart)= 0.00005818 RMS(Int)= 0.00714209 Iteration 13 RMS(Cart)= 0.00003833 RMS(Int)= 0.00715845 Iteration 14 RMS(Cart)= 0.00002525 RMS(Int)= 0.00716923 Iteration 15 RMS(Cart)= 0.00001664 RMS(Int)= 0.00717634 Iteration 16 RMS(Cart)= 0.00001096 RMS(Int)= 0.00718102 Iteration 17 RMS(Cart)= 0.00000722 RMS(Int)= 0.00718411 Iteration 18 RMS(Cart)= 0.00000476 RMS(Int)= 0.00718614 Iteration 19 RMS(Cart)= 0.00000313 RMS(Int)= 0.00718748 Iteration 20 RMS(Cart)= 0.00000206 RMS(Int)= 0.00718837 Iteration 21 RMS(Cart)= 0.00000136 RMS(Int)= 0.00718895 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00718933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132458 -0.211086 -0.083854 2 6 0 0.119385 0.134985 1.388632 3 6 0 1.552446 -0.134600 1.902438 4 6 0 2.682541 0.210902 0.925111 5 1 0 3.660210 0.041482 1.390874 6 1 0 2.636493 -0.404635 0.020763 7 1 0 2.644837 1.262728 0.613010 8 1 0 1.631623 -1.194870 2.183916 9 1 0 1.711255 0.431860 2.828970 10 1 0 -0.120813 1.195250 1.555325 11 1 0 -0.591716 -0.431431 2.003545 12 1 0 -1.183892 -0.043951 -0.344777 13 1 0 0.475797 0.405807 -0.753465 14 1 0 0.097101 -1.262440 -0.300781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533429 0.000000 3 C 2.605784 1.546072 0.000000 4 C 3.019984 2.605836 1.533510 0.000000 5 H 4.077124 3.542060 2.176091 1.096118 0.000000 6 H 2.777678 2.915148 2.188328 1.094920 1.767546 7 H 3.220421 2.872507 2.192821 1.097801 1.768472 8 H 3.036872 2.165146 1.099851 2.159910 2.504525 9 H 3.506736 2.167201 1.097523 2.148697 2.453353 10 H 2.159820 1.099837 2.165360 3.037252 3.956558 11 H 2.148652 1.097547 2.166971 3.506618 4.321792 12 H 1.096143 2.176064 3.541997 4.077606 5.146368 13 H 1.094947 2.188367 2.916339 2.779446 3.856346 14 H 1.097771 2.192581 2.871276 3.218391 4.154233 6 7 8 9 10 6 H 0.000000 7 H 1.769442 0.000000 8 H 2.512661 3.087739 0.000000 9 H 3.072754 2.544090 1.751767 0.000000 10 H 3.537972 2.922555 3.029659 2.358264 0.000000 11 H 3.788598 3.908840 2.357670 2.594277 1.751782 12 H 3.854745 4.157395 3.955506 4.322146 2.505223 13 H 2.434102 2.703017 3.539252 3.789574 2.511906 14 H 2.699580 3.701681 2.921137 3.907875 3.087532 11 12 13 14 11 H 0.000000 12 H 2.452638 0.000000 13 H 3.072728 1.767449 0.000000 14 H 2.544595 1.768501 1.769571 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3830124 5.0378069 4.0247022 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1207892651 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.07D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001024 -0.003295 -0.002625 Rot= 1.000000 0.000223 0.000003 -0.000602 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454265785 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007723 -0.000853439 0.000266638 2 6 0.000744612 0.003143822 0.000348160 3 6 -0.000776297 -0.003140031 -0.000251825 4 6 -0.000236485 0.000848818 0.000246882 5 1 -0.000005882 -0.000033453 -0.000047624 6 1 0.000322131 0.000071247 -0.000350513 7 1 -0.000414911 -0.000103064 0.000263648 8 1 0.001443071 0.000123477 -0.001362009 9 1 -0.001545759 -0.000618204 0.001069981 10 1 -0.000244792 -0.000121470 -0.001974942 11 1 0.000518406 0.000623633 0.001800886 12 1 0.000038072 0.000029870 -0.000031210 13 1 -0.000015138 -0.000073766 -0.000455794 14 1 0.000165248 0.000102558 0.000477722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143822 RMS 0.000969012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352891 RMS 0.000649601 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00346 0.01366 0.03576 0.04113 Eigenvalues --- 0.04710 0.05336 0.05395 0.05588 0.05611 Eigenvalues --- 0.07716 0.08143 0.11161 0.12830 0.12988 Eigenvalues --- 0.15422 0.15501 0.16179 0.16509 0.16844 Eigenvalues --- 0.21267 0.24540 0.27876 0.30784 0.32938 Eigenvalues --- 0.33359 0.33639 0.33780 0.33853 0.33918 Eigenvalues --- 0.34167 0.34615 0.34674 0.35006 0.36156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93932675D-04 EMin= 3.24216225D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01474685 RMS(Int)= 0.00020352 Iteration 2 RMS(Cart)= 0.00021888 RMS(Int)= 0.00006029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006029 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89776 -0.00011 0.00000 -0.00022 -0.00022 2.89754 R2 2.07141 -0.00002 0.00000 -0.00004 -0.00004 2.07137 R3 2.06915 0.00023 0.00000 -0.00002 -0.00002 2.06913 R4 2.07449 -0.00016 0.00000 0.00007 0.00007 2.07455 R5 2.92165 -0.00077 0.00000 -0.00368 -0.00368 2.91797 R6 2.07839 -0.00036 0.00000 0.00018 0.00018 2.07857 R7 2.07406 0.00035 0.00000 0.00027 0.00027 2.07434 R8 2.89791 -0.00014 0.00000 -0.00033 -0.00033 2.89758 R9 2.07842 -0.00036 0.00000 0.00022 0.00022 2.07863 R10 2.07402 0.00036 0.00000 0.00034 0.00034 2.07436 R11 2.07136 -0.00002 0.00000 -0.00004 -0.00004 2.07133 R12 2.06910 0.00024 0.00000 0.00003 0.00003 2.06913 R13 2.07454 -0.00016 0.00000 0.00008 0.00008 2.07462 A1 1.93019 0.00007 0.00000 0.00123 0.00123 1.93141 A2 1.94857 0.00071 0.00000 0.00027 0.00027 1.94884 A3 1.95148 -0.00084 0.00000 -0.00175 -0.00175 1.94972 A4 1.87693 -0.00025 0.00000 -0.00023 -0.00023 1.87670 A5 1.87504 0.00029 0.00000 0.00048 0.00048 1.87553 A6 1.87818 0.00002 0.00000 0.00003 0.00003 1.87821 A7 2.01751 -0.00095 0.00000 -0.00295 -0.00306 2.01444 A8 1.90417 -0.00036 0.00000 -0.02127 -0.02126 1.88291 A9 1.89138 0.00095 0.00000 0.02415 0.02420 1.91557 A10 1.89669 0.00135 0.00000 0.00134 0.00117 1.89786 A11 1.90113 -0.00084 0.00000 -0.00201 -0.00210 1.89903 A12 1.84533 -0.00010 0.00000 0.00114 0.00128 1.84661 A13 2.01749 -0.00093 0.00000 -0.00261 -0.00273 2.01476 A14 1.89639 0.00135 0.00000 0.00122 0.00105 1.89744 A15 1.90147 -0.00084 0.00000 -0.00194 -0.00203 1.89944 A16 1.90418 -0.00037 0.00000 -0.02132 -0.02131 1.88287 A17 1.89136 0.00094 0.00000 0.02409 0.02413 1.91550 A18 1.84532 -0.00010 0.00000 0.00090 0.00104 1.84636 A19 1.93015 0.00007 0.00000 0.00112 0.00112 1.93127 A20 1.94845 0.00073 0.00000 0.00044 0.00043 1.94888 A21 1.95168 -0.00082 0.00000 -0.00159 -0.00159 1.95009 A22 1.87715 -0.00027 0.00000 -0.00033 -0.00033 1.87682 A23 1.87499 0.00028 0.00000 0.00039 0.00039 1.87538 A24 1.87798 0.00001 0.00000 -0.00002 -0.00002 1.87796 D1 3.08406 -0.00073 0.00000 0.00280 0.00278 3.08683 D2 -1.05605 0.00009 0.00000 -0.01442 -0.01432 -1.07037 D3 0.94519 0.00029 0.00000 -0.01134 -0.01141 0.93378 D4 -1.10996 -0.00053 0.00000 0.00351 0.00349 -1.10648 D5 1.03312 0.00029 0.00000 -0.01371 -0.01361 1.01950 D6 3.03436 0.00049 0.00000 -0.01063 -0.01070 3.02365 D7 0.99536 -0.00059 0.00000 0.00252 0.00250 0.99786 D8 3.13844 0.00023 0.00000 -0.01470 -0.01460 3.12384 D9 -1.14350 0.00043 0.00000 -0.01162 -0.01169 -1.15520 D10 0.69115 0.00107 0.00000 0.00000 0.00000 0.69115 D11 -1.45565 0.00115 0.00000 0.02901 0.02903 -1.42663 D12 2.82506 0.00100 0.00000 0.02833 0.02831 2.85337 D13 -1.45589 0.00115 0.00000 0.02910 0.02911 -1.42678 D14 2.68050 0.00123 0.00000 0.05811 0.05813 2.73863 D15 0.67802 0.00108 0.00000 0.05742 0.05742 0.73544 D16 2.82482 0.00100 0.00000 0.02810 0.02809 2.85291 D17 0.67802 0.00108 0.00000 0.05711 0.05711 0.73513 D18 -1.32445 0.00092 0.00000 0.05643 0.05640 -1.26805 D19 3.08647 -0.00073 0.00000 0.00372 0.00371 3.09018 D20 -1.10739 -0.00053 0.00000 0.00435 0.00433 -1.10306 D21 0.99773 -0.00058 0.00000 0.00352 0.00351 1.00123 D22 -1.05404 0.00010 0.00000 -0.01344 -0.01335 -1.06739 D23 1.03529 0.00029 0.00000 -0.01282 -0.01273 1.02256 D24 3.14041 0.00024 0.00000 -0.01364 -0.01355 3.12686 D25 0.94719 0.00029 0.00000 -0.01071 -0.01078 0.93641 D26 3.03651 0.00048 0.00000 -0.01008 -0.01016 3.02636 D27 -1.14155 0.00043 0.00000 -0.01091 -0.01098 -1.15254 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.047983 0.001800 NO RMS Displacement 0.014786 0.001200 NO Predicted change in Energy=-2.010026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128099 -0.213930 -0.081067 2 6 0 0.119118 0.134244 1.391588 3 6 0 1.550644 -0.133641 1.904707 4 6 0 2.677404 0.213675 0.924453 5 1 0 3.657123 0.042964 1.385366 6 1 0 2.627920 -0.398932 0.018283 7 1 0 2.637646 1.266526 0.615941 8 1 0 1.640742 -1.200081 2.158699 9 1 0 1.697199 0.411075 2.846383 10 1 0 -0.112072 1.200670 1.529933 11 1 0 -0.591944 -0.410538 2.026041 12 1 0 -1.178199 -0.046544 -0.347060 13 1 0 0.483455 0.400611 -0.749819 14 1 0 0.101873 -1.266099 -0.293742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533314 0.000000 3 C 2.601523 1.544124 0.000000 4 C 3.010775 2.601798 1.533334 0.000000 5 H 4.067472 3.539188 2.176731 1.096098 0.000000 6 H 2.764008 2.909353 2.188492 1.094934 1.767328 7 H 3.213552 2.868217 2.191564 1.097841 1.768743 8 H 3.019576 2.164306 1.099965 2.144000 2.491786 9 H 3.506038 2.164117 1.097702 2.166468 2.472121 10 H 2.143985 1.099933 2.164594 3.020256 3.945633 11 H 2.166497 1.097692 2.163810 3.505962 4.320960 12 H 1.096121 2.176835 3.539014 4.068186 5.137086 13 H 1.094938 2.188451 2.910468 2.766143 3.841757 14 H 1.097806 2.191254 2.866108 3.210466 4.144014 6 7 8 9 10 6 H 0.000000 7 H 1.769475 0.000000 8 H 2.489526 3.075397 0.000000 9 H 3.085532 2.567315 1.752689 0.000000 10 H 3.514452 2.898391 3.038307 2.372754 0.000000 11 H 3.794569 3.902713 2.371890 2.566745 1.752824 12 H 3.839817 4.148758 3.944097 4.321505 2.493044 13 H 2.414122 2.693632 3.515822 3.795518 2.488377 14 H 2.688913 3.697547 2.896022 3.901072 3.075145 11 12 13 14 11 H 0.000000 12 H 2.471395 0.000000 13 H 3.085425 1.767273 0.000000 14 H 2.568027 1.768825 1.769614 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3569632 5.0644022 4.0396930 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2329293220 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000792 -0.002242 0.002046 Rot= 1.000000 0.000164 0.000000 -0.000412 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454464616 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970135 -0.003328452 0.000943155 2 6 0.001432139 0.006160743 -0.000772054 3 6 -0.000610846 -0.006171637 -0.001474597 4 6 0.000131928 0.003326952 0.001353803 5 1 0.000000314 0.000004059 -0.000002499 6 1 0.000011394 -0.000002682 -0.000001945 7 1 -0.000008066 -0.000006734 -0.000000753 8 1 0.000018441 0.000008812 -0.000019174 9 1 0.000013236 -0.000013473 -0.000000527 10 1 -0.000012174 -0.000006615 -0.000019392 11 1 -0.000018883 0.000023094 -0.000009058 12 1 0.000006074 -0.000004937 -0.000001973 13 1 -0.000004929 0.000003557 -0.000005045 14 1 0.000011508 0.000007314 0.000010059 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171637 RMS 0.001596648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203517 RMS 0.000685696 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-2.01D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 4.0363D+00 4.2898D-01 Trust test= 9.89D-01 RLast= 1.43D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00346 0.01390 0.03573 0.04122 Eigenvalues --- 0.04721 0.05343 0.05399 0.05582 0.05607 Eigenvalues --- 0.07723 0.08144 0.11163 0.12805 0.12995 Eigenvalues --- 0.15366 0.15500 0.16178 0.16512 0.16850 Eigenvalues --- 0.21226 0.24504 0.27862 0.30783 0.32935 Eigenvalues --- 0.33354 0.33639 0.33780 0.33853 0.33916 Eigenvalues --- 0.34167 0.34612 0.34669 0.35004 0.36179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23271771D-07 EMin= 3.24299758D-03 Quartic linear search produced a step of 0.00717. Iteration 1 RMS(Cart)= 0.00062120 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89754 0.00000 0.00000 0.00001 0.00001 2.89755 R2 2.07137 -0.00001 0.00000 -0.00001 -0.00001 2.07135 R3 2.06913 0.00000 0.00000 0.00001 0.00001 2.06914 R4 2.07455 -0.00001 0.00000 -0.00003 -0.00003 2.07453 R5 2.91797 0.00004 -0.00003 0.00008 0.00006 2.91803 R6 2.07857 -0.00001 0.00000 0.00000 0.00000 2.07857 R7 2.07434 0.00000 0.00000 -0.00001 -0.00001 2.07432 R8 2.89758 -0.00001 0.00000 0.00001 0.00000 2.89758 R9 2.07863 -0.00001 0.00000 -0.00003 -0.00003 2.07860 R10 2.07436 -0.00001 0.00000 -0.00004 -0.00003 2.07432 R11 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07132 R12 2.06913 0.00000 0.00000 0.00002 0.00002 2.06914 R13 2.07462 -0.00001 0.00000 -0.00001 -0.00001 2.07461 A1 1.93141 0.00000 0.00001 0.00005 0.00006 1.93147 A2 1.94884 0.00001 0.00000 0.00003 0.00003 1.94888 A3 1.94972 -0.00002 -0.00001 -0.00008 -0.00010 1.94963 A4 1.87670 0.00000 0.00000 -0.00003 -0.00003 1.87667 A5 1.87553 0.00001 0.00000 0.00004 0.00004 1.87557 A6 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A7 2.01444 -0.00001 -0.00002 -0.00009 -0.00011 2.01433 A8 1.88291 0.00125 -0.00015 -0.00003 -0.00018 1.88272 A9 1.91557 -0.00126 0.00017 -0.00010 0.00007 1.91565 A10 1.89786 -0.00001 0.00001 0.00007 0.00007 1.89794 A11 1.89903 0.00007 -0.00002 0.00029 0.00027 1.89930 A12 1.84661 -0.00002 0.00001 -0.00014 -0.00013 1.84648 A13 2.01476 -0.00001 -0.00002 -0.00015 -0.00017 2.01459 A14 1.89744 -0.00001 0.00001 0.00004 0.00004 1.89748 A15 1.89944 0.00007 -0.00001 0.00028 0.00027 1.89971 A16 1.88287 0.00125 -0.00015 -0.00009 -0.00024 1.88263 A17 1.91550 -0.00125 0.00017 -0.00011 0.00006 1.91556 A18 1.84636 -0.00001 0.00001 0.00004 0.00005 1.84640 A19 1.93127 0.00001 0.00001 0.00005 0.00006 1.93133 A20 1.94888 0.00001 0.00000 0.00005 0.00005 1.94893 A21 1.95009 -0.00001 -0.00001 -0.00001 -0.00002 1.95007 A22 1.87682 -0.00001 0.00000 -0.00006 -0.00006 1.87676 A23 1.87538 0.00000 0.00000 0.00001 0.00001 1.87540 A24 1.87796 0.00000 0.00000 -0.00005 -0.00005 1.87791 D1 3.08683 -0.00062 0.00002 -0.00121 -0.00119 3.08564 D2 -1.07037 0.00030 -0.00010 -0.00121 -0.00131 -1.07169 D3 0.93378 0.00031 -0.00008 -0.00145 -0.00153 0.93225 D4 -1.10648 -0.00062 0.00002 -0.00120 -0.00117 -1.10765 D5 1.01950 0.00031 -0.00010 -0.00119 -0.00129 1.01821 D6 3.02365 0.00031 -0.00008 -0.00143 -0.00151 3.02214 D7 0.99786 -0.00062 0.00002 -0.00123 -0.00122 0.99664 D8 3.12384 0.00030 -0.00010 -0.00123 -0.00133 3.12250 D9 -1.15520 0.00031 -0.00008 -0.00147 -0.00155 -1.15675 D10 0.69115 0.00320 0.00000 0.00000 0.00000 0.69115 D11 -1.42663 0.00159 0.00021 0.00019 0.00039 -1.42623 D12 2.85337 0.00158 0.00020 -0.00003 0.00017 2.85354 D13 -1.42678 0.00159 0.00021 0.00005 0.00026 -1.42652 D14 2.73863 -0.00002 0.00042 0.00024 0.00065 2.73929 D15 0.73544 -0.00003 0.00041 0.00002 0.00043 0.73588 D16 2.85291 0.00158 0.00020 0.00003 0.00023 2.85314 D17 0.73513 -0.00003 0.00041 0.00022 0.00063 0.73576 D18 -1.26805 -0.00004 0.00040 0.00000 0.00041 -1.26765 D19 3.09018 -0.00062 0.00003 -0.00094 -0.00091 3.08927 D20 -1.10306 -0.00062 0.00003 -0.00094 -0.00091 -1.10397 D21 1.00123 -0.00062 0.00003 -0.00098 -0.00095 1.00028 D22 -1.06739 0.00030 -0.00010 -0.00105 -0.00115 -1.06854 D23 1.02256 0.00030 -0.00009 -0.00106 -0.00115 1.02141 D24 3.12686 0.00030 -0.00010 -0.00109 -0.00119 3.12566 D25 0.93641 0.00031 -0.00008 -0.00112 -0.00119 0.93521 D26 3.02636 0.00031 -0.00007 -0.00112 -0.00120 3.02516 D27 -1.15254 0.00031 -0.00008 -0.00116 -0.00124 -1.15377 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002236 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-7.235501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127979 -0.213729 -0.081016 2 6 0 0.119101 0.134396 1.391677 3 6 0 1.550595 -0.133773 1.904830 4 6 0 2.677270 0.213454 0.924445 5 1 0 3.657058 0.043504 1.385483 6 1 0 2.628185 -0.399722 0.018627 7 1 0 2.637005 1.266079 0.615256 8 1 0 1.640659 -1.200299 2.158408 9 1 0 1.697439 0.410624 2.846625 10 1 0 -0.111876 1.200898 1.529779 11 1 0 -0.592311 -0.409983 2.026072 12 1 0 -1.178264 -0.047353 -0.346882 13 1 0 0.482872 0.401525 -0.749761 14 1 0 0.103056 -1.265622 -0.293837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533318 0.000000 3 C 2.601458 1.544155 0.000000 4 C 3.010458 2.601689 1.533336 0.000000 5 H 4.067344 3.539129 2.176772 1.096095 0.000000 6 H 2.764229 2.909648 2.188536 1.094943 1.767292 7 H 3.212439 2.867643 2.191546 1.097834 1.768742 8 H 3.019341 2.164354 1.099950 2.143811 2.492051 9 H 3.506144 2.164331 1.097684 2.166500 2.471805 10 H 2.143850 1.099932 2.164675 3.020068 3.945281 11 H 2.166550 1.097685 2.164033 3.506054 4.321243 12 H 1.096113 2.176873 3.538975 4.068099 5.137088 13 H 1.094942 2.188480 2.910916 2.766536 3.842252 14 H 1.097792 2.191179 2.865412 3.209120 4.143048 6 7 8 9 10 6 H 0.000000 7 H 1.769445 0.000000 8 H 2.488934 3.075231 0.000000 9 H 3.085534 2.567800 1.752694 0.000000 10 H 3.514754 2.897749 3.038470 2.373234 0.000000 11 H 3.794935 3.902316 2.372397 2.567033 1.752730 12 H 3.840158 4.148143 3.943614 4.321793 2.493426 13 H 2.415530 2.692771 3.516214 3.795952 2.487775 14 H 2.687692 3.695519 2.895168 3.900559 3.074979 11 12 13 14 11 H 0.000000 12 H 2.470982 0.000000 13 H 3.085420 1.767251 0.000000 14 H 2.568586 1.768834 1.769606 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3559768 5.0651002 4.0400544 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2347317180 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000013 0.000149 0.000061 Rot= 1.000000 -0.000008 0.000002 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454464690 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964685 -0.003341967 0.000943536 2 6 0.001438295 0.006194195 -0.000775162 3 6 -0.000618660 -0.006191448 -0.001515915 4 6 0.000140240 0.003342474 0.001342700 5 1 0.000001074 0.000002169 0.000002587 6 1 0.000000849 0.000000257 0.000002494 7 1 -0.000000400 0.000000929 0.000002398 8 1 0.000000204 -0.000000357 0.000002443 9 1 -0.000001780 0.000001008 0.000000759 10 1 -0.000001088 -0.000000151 -0.000001979 11 1 -0.000000820 -0.000000765 -0.000005093 12 1 0.000001862 -0.000002226 -0.000000218 13 1 0.000002471 -0.000001707 0.000001089 14 1 0.000002437 -0.000002410 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194195 RMS 0.001603840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003219449 RMS 0.000689017 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.39D-08 DEPred=-7.24D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.41D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00324 0.00346 0.01402 0.03573 0.04125 Eigenvalues --- 0.04745 0.05343 0.05399 0.05578 0.05607 Eigenvalues --- 0.07672 0.08091 0.11164 0.12809 0.13004 Eigenvalues --- 0.15320 0.15505 0.16181 0.16502 0.16861 Eigenvalues --- 0.21219 0.23730 0.27983 0.30834 0.32988 Eigenvalues --- 0.33358 0.33653 0.33779 0.33853 0.33914 Eigenvalues --- 0.34175 0.34602 0.34668 0.35021 0.36275 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.61508677D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01356 -0.01356 Iteration 1 RMS(Cart)= 0.00004297 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89755 0.00000 0.00000 0.00001 0.00001 2.89756 R2 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R3 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R4 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R5 2.91803 0.00000 0.00000 0.00000 0.00000 2.91803 R6 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 R7 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R8 2.89758 0.00000 0.00000 0.00001 0.00001 2.89760 R9 2.07860 0.00000 0.00000 0.00000 0.00000 2.07861 R10 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R11 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R12 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R13 2.07461 0.00000 0.00000 0.00000 0.00000 2.07460 A1 1.93147 0.00000 0.00000 -0.00001 -0.00001 1.93146 A2 1.94888 0.00000 0.00000 0.00000 0.00000 1.94887 A3 1.94963 0.00000 0.00000 -0.00001 -0.00001 1.94961 A4 1.87667 0.00000 0.00000 0.00002 0.00002 1.87669 A5 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A6 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A7 2.01433 0.00000 0.00000 -0.00004 -0.00004 2.01429 A8 1.88272 0.00127 0.00000 0.00001 0.00001 1.88273 A9 1.91565 -0.00126 0.00000 -0.00002 -0.00002 1.91562 A10 1.89794 -0.00003 0.00000 0.00001 0.00002 1.89795 A11 1.89930 0.00005 0.00000 0.00002 0.00003 1.89933 A12 1.84648 -0.00001 0.00000 0.00001 0.00001 1.84649 A13 2.01459 0.00000 0.00000 -0.00003 -0.00004 2.01456 A14 1.89748 -0.00003 0.00000 0.00002 0.00002 1.89750 A15 1.89971 0.00005 0.00000 0.00001 0.00001 1.89972 A16 1.88263 0.00127 0.00000 0.00001 0.00001 1.88264 A17 1.91556 -0.00126 0.00000 0.00000 0.00000 1.91556 A18 1.84640 -0.00001 0.00000 -0.00001 -0.00001 1.84640 A19 1.93133 0.00000 0.00000 0.00001 0.00001 1.93134 A20 1.94893 0.00000 0.00000 0.00000 0.00000 1.94894 A21 1.95007 0.00000 0.00000 -0.00002 -0.00002 1.95006 A22 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A23 1.87540 0.00000 0.00000 -0.00001 -0.00001 1.87539 A24 1.87791 0.00000 0.00000 0.00001 0.00001 1.87792 D1 3.08564 -0.00062 -0.00002 0.00000 -0.00002 3.08562 D2 -1.07169 0.00030 -0.00002 0.00000 -0.00002 -1.07170 D3 0.93225 0.00032 -0.00002 0.00001 -0.00001 0.93224 D4 -1.10765 -0.00062 -0.00002 0.00001 -0.00001 -1.10765 D5 1.01821 0.00030 -0.00002 0.00001 0.00000 1.01821 D6 3.02214 0.00032 -0.00002 0.00002 0.00000 3.02215 D7 0.99664 -0.00062 -0.00002 0.00000 -0.00001 0.99663 D8 3.12250 0.00030 -0.00002 0.00001 -0.00001 3.12249 D9 -1.15675 0.00032 -0.00002 0.00002 0.00000 -1.15675 D10 0.69115 0.00322 0.00000 0.00000 0.00000 0.69115 D11 -1.42623 0.00159 0.00001 0.00000 0.00000 -1.42623 D12 2.85354 0.00159 0.00000 -0.00001 -0.00001 2.85353 D13 -1.42652 0.00159 0.00000 0.00000 0.00000 -1.42651 D14 2.73929 -0.00004 0.00001 -0.00001 0.00000 2.73929 D15 0.73588 -0.00004 0.00001 -0.00002 -0.00001 0.73587 D16 2.85314 0.00159 0.00000 -0.00004 -0.00003 2.85311 D17 0.73576 -0.00004 0.00001 -0.00004 -0.00004 0.73573 D18 -1.26765 -0.00003 0.00001 -0.00005 -0.00005 -1.26769 D19 3.08927 -0.00062 -0.00001 -0.00001 -0.00002 3.08924 D20 -1.10397 -0.00062 -0.00001 0.00000 -0.00001 -1.10398 D21 1.00028 -0.00062 -0.00001 0.00000 -0.00001 1.00028 D22 -1.06854 0.00030 -0.00002 0.00000 -0.00002 -1.06855 D23 1.02141 0.00030 -0.00002 0.00001 -0.00001 1.02140 D24 3.12566 0.00030 -0.00002 0.00001 0.00000 3.12566 D25 0.93521 0.00032 -0.00002 0.00000 -0.00002 0.93520 D26 3.02516 0.00032 -0.00002 0.00001 -0.00001 3.02515 D27 -1.15377 0.00032 -0.00002 0.00001 0.00000 -1.15377 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.463633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5442 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0999 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.6651 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6624 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7054 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5253 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4621 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4126 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.8721 -DE/DX = 0.0013 ! ! A9 A(1,2,11) 109.7584 -DE/DX = -0.0013 ! ! A10 A(3,2,10) 108.7437 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.822 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.7953 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4277 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7179 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8451 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 107.8669 -DE/DX = 0.0013 ! ! A17 A(4,3,9) 109.7534 -DE/DX = -0.0013 ! ! A18 A(8,3,9) 105.791 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6569 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6656 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.731 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5303 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4523 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5966 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 176.7942 -DE/DX = -0.0006 ! ! D2 D(12,1,2,10) -61.4031 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 53.4139 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -63.4636 -DE/DX = -0.0006 ! ! D5 D(13,1,2,10) 58.3392 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 173.1561 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 57.1034 -DE/DX = -0.0006 ! ! D8 D(14,1,2,10) 178.9061 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -66.2769 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 39.6 -DE/DX = 0.0032 ! ! D11 D(1,2,3,8) -81.7172 -DE/DX = 0.0016 ! ! D12 D(1,2,3,9) 163.4959 -DE/DX = 0.0016 ! ! D13 D(10,2,3,4) -81.7334 -DE/DX = 0.0016 ! ! D14 D(10,2,3,8) 156.9495 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 42.1626 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 163.4731 -DE/DX = 0.0016 ! ! D17 D(11,2,3,8) 42.156 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -72.6309 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.0019 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) -63.2529 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 57.312 -DE/DX = -0.0006 ! ! D22 D(8,3,4,5) -61.2227 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 58.5225 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) 179.0874 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 53.5837 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 173.3288 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -66.1062 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00876367 RMS(Int)= 0.00637511 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00637504 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637504 Iteration 1 RMS(Cart)= 0.00577533 RMS(Int)= 0.00419991 Iteration 2 RMS(Cart)= 0.00380571 RMS(Int)= 0.00464800 Iteration 3 RMS(Cart)= 0.00250755 RMS(Int)= 0.00534313 Iteration 4 RMS(Cart)= 0.00165212 RMS(Int)= 0.00591654 Iteration 5 RMS(Cart)= 0.00108849 RMS(Int)= 0.00633051 Iteration 6 RMS(Cart)= 0.00071713 RMS(Int)= 0.00661588 Iteration 7 RMS(Cart)= 0.00047247 RMS(Int)= 0.00680864 Iteration 8 RMS(Cart)= 0.00031128 RMS(Int)= 0.00693753 Iteration 9 RMS(Cart)= 0.00020508 RMS(Int)= 0.00702321 Iteration 10 RMS(Cart)= 0.00013511 RMS(Int)= 0.00707998 Iteration 11 RMS(Cart)= 0.00008901 RMS(Int)= 0.00711752 Iteration 12 RMS(Cart)= 0.00005864 RMS(Int)= 0.00714230 Iteration 13 RMS(Cart)= 0.00003864 RMS(Int)= 0.00715866 Iteration 14 RMS(Cart)= 0.00002545 RMS(Int)= 0.00716945 Iteration 15 RMS(Cart)= 0.00001677 RMS(Int)= 0.00717656 Iteration 16 RMS(Cart)= 0.00001105 RMS(Int)= 0.00718125 Iteration 17 RMS(Cart)= 0.00000728 RMS(Int)= 0.00718433 Iteration 18 RMS(Cart)= 0.00000480 RMS(Int)= 0.00718637 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00718771 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00718859 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00718918 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00718956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140171 -0.227902 -0.080227 2 6 0 0.124918 0.147529 1.382636 3 6 0 1.551846 -0.146906 1.894162 4 6 0 2.686186 0.227626 0.932788 5 1 0 3.662337 0.047486 1.397670 6 1 0 2.646039 -0.361935 0.010952 7 1 0 2.646502 1.287883 0.650675 8 1 0 1.623652 -1.216261 2.141655 9 1 0 1.708520 0.389471 2.838979 10 1 0 -0.088085 1.216869 1.527636 11 1 0 -0.596016 -0.388849 2.013092 12 1 0 -1.190136 -0.051297 -0.340718 13 1 0 0.473994 0.363760 -0.767040 14 1 0 0.073224 -1.287474 -0.272554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533359 0.000000 3 C 2.601480 1.544175 0.000000 4 C 3.036774 2.601705 1.533375 0.000000 5 H 4.088898 3.538866 2.176801 1.096102 0.000000 6 H 2.790922 2.914982 2.188601 1.094978 1.767336 7 H 3.255359 2.862614 2.191609 1.097865 1.768759 8 H 3.004112 2.163847 1.099967 2.162209 2.511336 9 H 3.510068 2.165010 1.097691 2.148392 2.451882 10 H 2.162244 1.099947 2.164162 3.004833 3.930650 11 H 2.148414 1.097690 2.164716 3.509978 4.324663 12 H 1.096117 2.176890 3.538686 4.089681 5.155410 13 H 1.094977 2.188542 2.916255 2.793159 3.866721 14 H 1.097825 2.191246 2.860399 3.252068 4.177739 6 7 8 9 10 6 H 0.000000 7 H 1.769505 0.000000 8 H 2.512975 3.088685 0.000000 9 H 3.072669 2.544725 1.752666 0.000000 10 H 3.502626 2.872641 3.037627 2.373183 0.000000 11 H 3.810539 3.896349 2.372354 2.568806 1.752710 12 H 3.864765 4.182829 3.928960 4.325155 2.512670 13 H 2.418612 2.753853 3.504096 3.811573 2.511825 14 H 2.748886 3.755872 2.870071 3.894609 3.088436 11 12 13 14 11 H 0.000000 12 H 2.450988 0.000000 13 H 3.072535 1.767301 0.000000 14 H 2.545503 1.768858 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4714882 5.0006302 4.0272663 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1184548213 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.16D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001055 -0.003256 -0.002937 Rot= 1.000000 0.000217 0.000000 -0.000604 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454834615 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056569 -0.000576737 0.000204179 2 6 0.000653036 0.002588405 0.000425940 3 6 -0.000750274 -0.002575197 -0.000126464 4 6 -0.000215002 0.000573836 0.000158581 5 1 -0.000003227 -0.000041221 -0.000050469 6 1 0.000301453 0.000082482 -0.000351220 7 1 -0.000408078 -0.000120413 0.000267594 8 1 0.001444436 0.000165345 -0.001347479 9 1 -0.001544440 -0.000642759 0.001039197 10 1 -0.000257178 -0.000168876 -0.001953849 11 1 0.000533626 0.000646948 0.001779777 12 1 0.000036691 0.000037373 -0.000039619 13 1 -0.000008230 -0.000087749 -0.000465628 14 1 0.000160618 0.000118563 0.000459459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588405 RMS 0.000870756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339941 RMS 0.000625455 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00346 0.01404 0.03586 0.04116 Eigenvalues --- 0.04732 0.05343 0.05399 0.05578 0.05607 Eigenvalues --- 0.07662 0.08081 0.11155 0.12814 0.12999 Eigenvalues --- 0.15323 0.15503 0.16182 0.16497 0.16856 Eigenvalues --- 0.21269 0.23783 0.27993 0.30835 0.32990 Eigenvalues --- 0.33364 0.33653 0.33779 0.33853 0.33916 Eigenvalues --- 0.34175 0.34604 0.34670 0.35023 0.36249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83705259D-04 EMin= 3.24420652D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01472374 RMS(Int)= 0.00019358 Iteration 2 RMS(Cart)= 0.00020762 RMS(Int)= 0.00005766 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005766 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89763 -0.00007 0.00000 0.00013 0.00013 2.89776 R2 2.07136 -0.00002 0.00000 -0.00011 -0.00011 2.07126 R3 2.06921 0.00024 0.00000 -0.00005 -0.00005 2.06916 R4 2.07459 -0.00016 0.00000 0.00008 0.00008 2.07466 R5 2.91807 -0.00073 0.00000 -0.00344 -0.00344 2.91463 R6 2.07860 -0.00037 0.00000 0.00013 0.00013 2.07872 R7 2.07433 0.00036 0.00000 0.00019 0.00019 2.07452 R8 2.89766 -0.00013 0.00000 -0.00009 -0.00009 2.89757 R9 2.07864 -0.00037 0.00000 0.00024 0.00024 2.07888 R10 2.07434 0.00036 0.00000 0.00037 0.00037 2.07470 R11 2.07133 -0.00002 0.00000 0.00003 0.00003 2.07136 R12 2.06921 0.00024 0.00000 -0.00001 -0.00001 2.06919 R13 2.07466 -0.00017 0.00000 -0.00002 -0.00002 2.07465 A1 1.93144 0.00007 0.00000 0.00109 0.00109 1.93253 A2 1.94888 0.00071 0.00000 0.00037 0.00037 1.94925 A3 1.94963 -0.00082 0.00000 -0.00203 -0.00203 1.94761 A4 1.87670 -0.00026 0.00000 0.00003 0.00003 1.87673 A5 1.87556 0.00028 0.00000 0.00057 0.00057 1.87612 A6 1.87822 0.00001 0.00000 0.00002 0.00002 1.87824 A7 2.01429 -0.00093 0.00000 -0.00361 -0.00372 2.01058 A8 1.90743 -0.00046 0.00000 -0.02064 -0.02064 1.88680 A9 1.89100 0.00104 0.00000 0.02328 0.02333 1.91433 A10 1.89721 0.00134 0.00000 0.00169 0.00152 1.89873 A11 1.90020 -0.00083 0.00000 -0.00158 -0.00166 1.89854 A12 1.84642 -0.00010 0.00000 0.00138 0.00151 1.84793 A13 2.01455 -0.00091 0.00000 -0.00325 -0.00336 2.01119 A14 1.89676 0.00134 0.00000 0.00158 0.00141 1.89818 A15 1.90059 -0.00083 0.00000 -0.00171 -0.00179 1.89880 A16 1.90735 -0.00047 0.00000 -0.02075 -0.02075 1.88659 A17 1.89095 0.00103 0.00000 0.02374 0.02379 1.91474 A18 1.84633 -0.00010 0.00000 0.00082 0.00095 1.84728 A19 1.93131 0.00008 0.00000 0.00134 0.00134 1.93265 A20 1.94894 0.00071 0.00000 0.00044 0.00044 1.94938 A21 1.95008 -0.00082 0.00000 -0.00200 -0.00200 1.94808 A22 1.87677 -0.00026 0.00000 -0.00026 -0.00026 1.87652 A23 1.87538 0.00028 0.00000 0.00029 0.00029 1.87567 A24 1.87792 0.00001 0.00000 0.00021 0.00021 1.87814 D1 3.07347 -0.00066 0.00000 0.00348 0.00345 3.07693 D2 -1.06568 0.00007 0.00000 -0.01323 -0.01314 -1.07882 D3 0.93836 0.00027 0.00000 -0.00993 -0.01000 0.92837 D4 -1.11980 -0.00047 0.00000 0.00450 0.00447 -1.11533 D5 1.02423 0.00027 0.00000 -0.01221 -0.01212 1.01211 D6 3.02828 0.00046 0.00000 -0.00891 -0.00897 3.01930 D7 0.98450 -0.00053 0.00000 0.00337 0.00335 0.98785 D8 3.12853 0.00021 0.00000 -0.01333 -0.01324 3.11529 D9 -1.15061 0.00040 0.00000 -0.01004 -0.01010 -1.16071 D10 0.75398 0.00080 0.00000 0.00000 0.00000 0.75398 D11 -1.39519 0.00102 0.00000 0.02842 0.02844 -1.36675 D12 2.88459 0.00086 0.00000 0.02752 0.02751 2.91209 D13 -1.39547 0.00101 0.00000 0.02844 0.02846 -1.36701 D14 2.73855 0.00123 0.00000 0.05686 0.05689 2.79544 D15 0.73514 0.00108 0.00000 0.05596 0.05596 0.79110 D16 2.88417 0.00086 0.00000 0.02675 0.02674 2.91091 D17 0.73500 0.00108 0.00000 0.05517 0.05517 0.79017 D18 -1.26841 0.00093 0.00000 0.05427 0.05424 -1.21417 D19 3.07709 -0.00066 0.00000 0.00497 0.00495 3.08204 D20 -1.11613 -0.00046 0.00000 0.00583 0.00581 -1.11032 D21 0.98814 -0.00052 0.00000 0.00502 0.00500 0.99314 D22 -1.06253 0.00008 0.00000 -0.01172 -0.01163 -1.07416 D23 1.02743 0.00027 0.00000 -0.01085 -0.01076 1.01666 D24 3.13170 0.00021 0.00000 -0.01166 -0.01157 3.12013 D25 0.94133 0.00027 0.00000 -0.00890 -0.00897 0.93236 D26 3.03129 0.00046 0.00000 -0.00803 -0.00810 3.02319 D27 -1.14762 0.00040 0.00000 -0.00885 -0.00891 -1.15654 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.046688 0.001800 NO RMS Displacement 0.014763 0.001200 NO Predicted change in Energy=-1.955004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135184 -0.230784 -0.077311 2 6 0 0.124499 0.147123 1.385956 3 6 0 1.549941 -0.146081 1.896841 4 6 0 2.680498 0.230392 0.931847 5 1 0 3.659122 0.047910 1.390615 6 1 0 2.635463 -0.355060 0.007631 7 1 0 2.639161 1.291939 0.654906 8 1 0 1.632630 -1.220668 2.117374 9 1 0 1.694865 0.368662 2.855689 10 1 0 -0.079757 1.221659 1.502930 11 1 0 -0.596211 -0.367941 2.034361 12 1 0 -1.183487 -0.053293 -0.343597 13 1 0 0.483406 0.357522 -0.762993 14 1 0 0.077863 -1.291380 -0.264543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533428 0.000000 3 C 2.596940 1.542355 0.000000 4 C 3.026409 2.597360 1.533330 0.000000 5 H 4.077896 3.536019 2.177738 1.096117 0.000000 6 H 2.774733 2.908076 2.188868 1.094970 1.767176 7 H 3.248356 2.858070 2.190138 1.097856 1.768954 8 H 2.986918 2.163397 1.100095 2.146875 2.498827 9 H 3.508690 2.162231 1.097886 2.166046 2.471362 10 H 2.147051 1.100013 2.163745 2.987934 3.920398 11 H 2.165761 1.097790 2.161967 3.508612 4.323795 12 H 1.096061 2.177693 3.535506 4.078923 5.144764 13 H 1.094951 2.188850 2.909609 2.777743 3.849553 14 H 1.097865 2.189889 2.854873 3.243585 4.166373 6 7 8 9 10 6 H 0.000000 7 H 1.769629 0.000000 8 H 2.491177 3.076542 0.000000 9 H 3.085439 2.566628 1.753554 0.000000 10 H 3.477697 2.848964 3.045450 2.388900 0.000000 11 H 3.814645 3.889181 2.387837 2.542871 1.753845 12 H 3.846921 4.173643 3.917864 4.324163 2.500677 13 H 2.394364 2.744240 3.479642 3.816099 2.489637 14 H 2.737168 3.752222 2.845317 3.886680 3.076389 11 12 13 14 11 H 0.000000 12 H 2.469531 0.000000 13 H 3.084973 1.767256 0.000000 14 H 2.567504 1.769212 1.769687 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4385177 5.0295677 4.0436442 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2342307130 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.15D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000834 -0.002245 0.002211 Rot= 1.000000 0.000178 0.000001 -0.000411 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455028575 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000960264 -0.002918972 0.001022534 2 6 0.001399873 0.005341242 -0.000872493 3 6 -0.000543098 -0.005417177 -0.001423064 4 6 0.000155050 0.002924757 0.001432835 5 1 -0.000021691 -0.000011498 -0.000003888 6 1 0.000010991 0.000000183 -0.000008854 7 1 -0.000005638 -0.000000115 -0.000025883 8 1 0.000013866 0.000037401 -0.000052163 9 1 0.000020959 -0.000011777 -0.000018300 10 1 -0.000012958 -0.000024017 -0.000022034 11 1 -0.000022209 0.000033871 0.000041652 12 1 -0.000009224 0.000006532 -0.000039374 13 1 -0.000028369 0.000014648 -0.000029650 14 1 0.000002712 0.000024920 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417177 RMS 0.001414639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873341 RMS 0.000615965 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.96D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.0363D+00 4.1339D-01 Trust test= 9.92D-01 RLast= 1.38D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00346 0.01414 0.03587 0.04124 Eigenvalues --- 0.04749 0.05351 0.05403 0.05577 0.05603 Eigenvalues --- 0.07665 0.08071 0.11134 0.12788 0.13004 Eigenvalues --- 0.15302 0.15506 0.16182 0.16491 0.16858 Eigenvalues --- 0.21230 0.23780 0.27992 0.30849 0.33005 Eigenvalues --- 0.33370 0.33658 0.33777 0.33853 0.33913 Eigenvalues --- 0.34173 0.34609 0.34672 0.35017 0.36373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29357454D-07 EMin= 3.24257314D-03 Quartic linear search produced a step of 0.00872. Iteration 1 RMS(Cart)= 0.00076810 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89776 -0.00003 0.00000 -0.00014 -0.00014 2.89762 R2 2.07126 0.00002 0.00000 0.00006 0.00006 2.07132 R3 2.06916 0.00001 0.00000 0.00003 0.00003 2.06919 R4 2.07466 -0.00002 0.00000 -0.00003 -0.00003 2.07463 R5 2.91463 0.00010 -0.00003 0.00017 0.00014 2.91477 R6 2.07872 -0.00002 0.00000 -0.00005 -0.00005 2.07868 R7 2.07452 0.00002 0.00000 0.00005 0.00005 2.07458 R8 2.89757 -0.00006 0.00000 -0.00022 -0.00023 2.89735 R9 2.07888 -0.00005 0.00000 -0.00012 -0.00012 2.07876 R10 2.07470 -0.00002 0.00000 -0.00008 -0.00008 2.07463 R11 2.07136 -0.00002 0.00000 -0.00005 -0.00005 2.07131 R12 2.06919 0.00001 0.00000 0.00004 0.00004 2.06923 R13 2.07465 0.00001 0.00000 0.00006 0.00006 2.07470 A1 1.93253 0.00004 0.00001 0.00020 0.00021 1.93273 A2 1.94925 0.00003 0.00000 0.00006 0.00007 1.94932 A3 1.94761 -0.00001 -0.00002 0.00008 0.00006 1.94767 A4 1.87673 -0.00004 0.00000 -0.00030 -0.00030 1.87644 A5 1.87612 -0.00001 0.00000 -0.00003 -0.00003 1.87610 A6 1.87824 -0.00001 0.00000 -0.00004 -0.00004 1.87820 A7 2.01058 0.00015 -0.00003 0.00051 0.00048 2.01106 A8 1.88680 0.00107 -0.00018 -0.00026 -0.00044 1.88636 A9 1.91433 -0.00115 0.00020 0.00017 0.00038 1.91471 A10 1.89873 -0.00005 0.00001 -0.00015 -0.00013 1.89859 A11 1.89854 -0.00001 -0.00001 -0.00005 -0.00007 1.89847 A12 1.84793 0.00000 0.00001 -0.00030 -0.00029 1.84765 A13 2.01119 0.00014 -0.00003 0.00034 0.00031 2.01150 A14 1.89818 -0.00006 0.00001 -0.00019 -0.00018 1.89800 A15 1.89880 0.00002 -0.00002 0.00015 0.00014 1.89894 A16 1.88659 0.00108 -0.00018 -0.00027 -0.00045 1.88614 A17 1.91474 -0.00119 0.00021 -0.00025 -0.00005 1.91469 A18 1.84728 0.00002 0.00001 0.00021 0.00022 1.84750 A19 1.93265 -0.00002 0.00001 -0.00009 -0.00008 1.93257 A20 1.94938 0.00001 0.00000 -0.00006 -0.00005 1.94932 A21 1.94808 0.00002 -0.00002 0.00027 0.00025 1.94834 A22 1.87652 0.00000 0.00000 -0.00008 -0.00008 1.87644 A23 1.87567 0.00001 0.00000 0.00014 0.00014 1.87581 A24 1.87814 -0.00002 0.00000 -0.00020 -0.00019 1.87794 D1 3.07693 -0.00056 0.00003 -0.00099 -0.00096 3.07596 D2 -1.07882 0.00029 -0.00011 -0.00103 -0.00114 -1.07997 D3 0.92837 0.00027 -0.00009 -0.00144 -0.00152 0.92685 D4 -1.11533 -0.00057 0.00004 -0.00119 -0.00115 -1.11648 D5 1.01211 0.00028 -0.00011 -0.00123 -0.00133 1.01078 D6 3.01930 0.00026 -0.00008 -0.00164 -0.00171 3.01759 D7 0.98785 -0.00056 0.00003 -0.00114 -0.00111 0.98674 D8 3.11529 0.00028 -0.00012 -0.00118 -0.00129 3.11400 D9 -1.16071 0.00026 -0.00009 -0.00158 -0.00167 -1.16238 D10 0.75398 0.00287 0.00000 0.00000 0.00000 0.75398 D11 -1.36675 0.00142 0.00025 0.00027 0.00051 -1.36624 D12 2.91209 0.00142 0.00024 0.00004 0.00028 2.91237 D13 -1.36701 0.00142 0.00025 0.00009 0.00034 -1.36667 D14 2.79544 -0.00004 0.00050 0.00036 0.00086 2.79629 D15 0.79110 -0.00004 0.00049 0.00013 0.00062 0.79172 D16 2.91091 0.00145 0.00023 0.00056 0.00079 2.91170 D17 0.79017 0.00000 0.00048 0.00082 0.00130 0.79148 D18 -1.21417 0.00000 0.00047 0.00059 0.00107 -1.21310 D19 3.08204 -0.00055 0.00004 -0.00049 -0.00044 3.08160 D20 -1.11032 -0.00056 0.00005 -0.00068 -0.00063 -1.11095 D21 0.99314 -0.00056 0.00004 -0.00078 -0.00073 0.99241 D22 -1.07416 0.00029 -0.00010 -0.00071 -0.00081 -1.07497 D23 1.01666 0.00028 -0.00009 -0.00090 -0.00099 1.01567 D24 3.12013 0.00027 -0.00010 -0.00100 -0.00110 3.11903 D25 0.93236 0.00027 -0.00008 -0.00074 -0.00082 0.93154 D26 3.02319 0.00026 -0.00007 -0.00093 -0.00101 3.02218 D27 -1.15654 0.00026 -0.00008 -0.00103 -0.00111 -1.15765 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-2.382191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135684 -0.230703 -0.077374 2 6 0 0.124548 0.147032 1.385762 3 6 0 1.550053 -0.146044 1.896777 4 6 0 2.680876 0.230298 0.932236 5 1 0 3.659272 0.048200 1.391583 6 1 0 2.636468 -0.355686 0.008301 7 1 0 2.639464 1.291659 0.654472 8 1 0 1.632788 -1.220668 2.116791 9 1 0 1.694909 0.368445 2.855726 10 1 0 -0.079538 1.221610 1.502406 11 1 0 -0.596159 -0.367445 2.034683 12 1 0 -1.184293 -0.054119 -0.343193 13 1 0 0.481820 0.358426 -0.763356 14 1 0 0.078287 -1.291005 -0.265108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533353 0.000000 3 C 2.597335 1.542431 0.000000 4 C 3.027350 2.597582 1.533211 0.000000 5 H 4.078886 3.536110 2.177558 1.096092 0.000000 6 H 2.776290 2.908585 2.188742 1.094991 1.767123 7 H 3.248789 2.858279 2.190235 1.097886 1.769048 8 H 2.986952 2.163283 1.100031 2.146384 2.498518 9 H 3.509006 2.162371 1.097845 2.165878 2.470828 10 H 2.146642 1.099989 2.163694 2.987922 3.920188 11 H 2.165991 1.097818 2.162004 3.508796 4.323775 12 H 1.096094 2.177800 3.535897 4.080091 5.145876 13 H 1.094969 2.188844 2.910656 2.779801 3.851779 14 H 1.097847 2.189854 2.854956 3.243681 4.166719 6 7 8 9 10 6 H 0.000000 7 H 1.769545 0.000000 8 H 2.490241 3.076290 0.000000 9 H 3.085244 2.567105 1.753615 0.000000 10 H 3.478060 2.849012 3.045366 2.389147 0.000000 11 H 3.815264 3.889327 2.388082 2.542565 1.753657 12 H 3.848727 4.174634 3.917691 4.324517 2.500841 13 H 2.397481 2.745284 3.480447 3.816993 2.488752 14 H 2.737492 3.751720 2.845147 3.886752 3.076077 11 12 13 14 11 H 0.000000 12 H 2.469488 0.000000 13 H 3.085118 1.767106 0.000000 14 H 2.568439 1.769207 1.769664 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4427898 5.0272689 4.0424802 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2287628282 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.15D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000036 0.000060 -0.000008 Rot= 1.000000 -0.000007 0.000007 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455028834 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939695 -0.002959003 0.000968794 2 6 0.001401457 0.005442468 -0.000799136 3 6 -0.000598823 -0.005454036 -0.001480204 4 6 0.000152466 0.002961426 0.001327873 5 1 -0.000004808 -0.000002959 -0.000001189 6 1 0.000004434 0.000001326 -0.000007944 7 1 0.000000446 -0.000010545 0.000001794 8 1 0.000003994 0.000000050 0.000001126 9 1 -0.000003478 -0.000005348 0.000003425 10 1 -0.000009990 0.000003977 0.000004900 11 1 -0.000006889 0.000004461 0.000005734 12 1 0.000003319 0.000003287 -0.000005237 13 1 0.000000043 0.000005849 -0.000011502 14 1 -0.000002476 0.000009047 -0.000008434 ------------------------------------------------------------------- Cartesian Forces: Max 0.005454036 RMS 0.001428069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002893077 RMS 0.000619196 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-07 DEPred=-2.38D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.45D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00335 0.00344 0.01424 0.03591 0.04154 Eigenvalues --- 0.04608 0.05354 0.05402 0.05553 0.05609 Eigenvalues --- 0.07675 0.08021 0.11060 0.12806 0.12980 Eigenvalues --- 0.15287 0.15548 0.15956 0.16237 0.16936 Eigenvalues --- 0.21306 0.23241 0.28237 0.30028 0.32962 Eigenvalues --- 0.33338 0.33559 0.33775 0.33852 0.33940 Eigenvalues --- 0.34111 0.34611 0.34819 0.34928 0.35482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.82341509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10014 -0.10014 Iteration 1 RMS(Cart)= 0.00014276 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89762 -0.00002 -0.00001 -0.00007 -0.00008 2.89753 R2 2.07132 0.00000 0.00001 -0.00001 0.00000 2.07132 R3 2.06919 0.00001 0.00000 0.00003 0.00003 2.06922 R4 2.07463 -0.00001 0.00000 -0.00001 -0.00002 2.07461 R5 2.91477 0.00001 0.00001 0.00000 0.00002 2.91479 R6 2.07868 0.00001 0.00000 0.00003 0.00002 2.07870 R7 2.07458 0.00001 0.00001 0.00001 0.00002 2.07459 R8 2.89735 0.00001 -0.00002 0.00004 0.00002 2.89737 R9 2.07876 0.00000 -0.00001 0.00001 0.00000 2.07876 R10 2.07463 0.00000 -0.00001 0.00001 0.00000 2.07463 R11 2.07131 -0.00001 0.00000 -0.00001 -0.00002 2.07130 R12 2.06923 0.00001 0.00000 0.00002 0.00002 2.06926 R13 2.07470 -0.00001 0.00001 -0.00003 -0.00002 2.07468 A1 1.93273 0.00000 0.00002 -0.00002 0.00000 1.93273 A2 1.94932 0.00001 0.00001 0.00004 0.00004 1.94936 A3 1.94767 0.00001 0.00001 0.00008 0.00009 1.94776 A4 1.87644 -0.00001 -0.00003 -0.00005 -0.00008 1.87636 A5 1.87610 0.00000 0.00000 -0.00002 -0.00003 1.87607 A6 1.87820 -0.00001 0.00000 -0.00003 -0.00003 1.87817 A7 2.01106 0.00003 0.00005 0.00003 0.00008 2.01114 A8 1.88636 0.00113 -0.00004 0.00003 -0.00001 1.88635 A9 1.91471 -0.00114 0.00004 0.00000 0.00004 1.91474 A10 1.89859 -0.00003 -0.00001 0.00004 0.00003 1.89862 A11 1.89847 0.00004 -0.00001 -0.00003 -0.00003 1.89844 A12 1.84765 -0.00001 -0.00003 -0.00008 -0.00011 1.84754 A13 2.01150 0.00004 0.00003 0.00009 0.00012 2.01162 A14 1.89800 -0.00004 -0.00002 0.00002 0.00001 1.89800 A15 1.89894 0.00003 0.00001 -0.00005 -0.00004 1.89890 A16 1.88614 0.00113 -0.00005 -0.00002 -0.00006 1.88608 A17 1.91469 -0.00114 0.00000 0.00001 0.00001 1.91470 A18 1.84750 -0.00001 0.00002 -0.00007 -0.00005 1.84745 A19 1.93257 0.00000 -0.00001 -0.00001 -0.00002 1.93255 A20 1.94932 0.00001 -0.00001 0.00004 0.00004 1.94936 A21 1.94834 0.00000 0.00003 0.00000 0.00002 1.94836 A22 1.87644 0.00000 -0.00001 -0.00001 -0.00002 1.87642 A23 1.87581 0.00000 0.00001 0.00001 0.00002 1.87583 A24 1.87794 -0.00001 -0.00002 -0.00003 -0.00005 1.87790 D1 3.07596 -0.00056 -0.00010 0.00005 -0.00004 3.07592 D2 -1.07997 0.00028 -0.00011 0.00015 0.00004 -1.07993 D3 0.92685 0.00028 -0.00015 0.00007 -0.00008 0.92676 D4 -1.11648 -0.00056 -0.00012 0.00000 -0.00012 -1.11660 D5 1.01078 0.00027 -0.00013 0.00009 -0.00004 1.01074 D6 3.01759 0.00028 -0.00017 0.00001 -0.00016 3.01743 D7 0.98674 -0.00056 -0.00011 0.00004 -0.00007 0.98667 D8 3.11400 0.00028 -0.00013 0.00014 0.00001 3.11401 D9 -1.16238 0.00028 -0.00017 0.00006 -0.00011 -1.16248 D10 0.75398 0.00289 0.00000 0.00000 0.00000 0.75398 D11 -1.36624 0.00143 0.00005 -0.00006 -0.00001 -1.36624 D12 2.91237 0.00144 0.00003 0.00004 0.00007 2.91244 D13 -1.36667 0.00142 0.00003 -0.00009 -0.00006 -1.36673 D14 2.79629 -0.00004 0.00009 -0.00015 -0.00006 2.79623 D15 0.79172 -0.00003 0.00006 -0.00005 0.00001 0.79173 D16 2.91170 0.00144 0.00008 0.00000 0.00008 2.91177 D17 0.79148 -0.00003 0.00013 -0.00006 0.00007 0.79155 D18 -1.21310 -0.00002 0.00011 0.00004 0.00015 -1.21295 D19 3.08160 -0.00056 -0.00004 0.00020 0.00016 3.08176 D20 -1.11095 -0.00056 -0.00006 0.00021 0.00015 -1.11080 D21 0.99241 -0.00056 -0.00007 0.00020 0.00013 0.99254 D22 -1.07497 0.00028 -0.00008 0.00028 0.00020 -1.07477 D23 1.01567 0.00028 -0.00010 0.00029 0.00019 1.01586 D24 3.11903 0.00027 -0.00011 0.00028 0.00017 3.11920 D25 0.93154 0.00028 -0.00008 0.00020 0.00012 0.93166 D26 3.02218 0.00028 -0.00010 0.00021 0.00010 3.02229 D27 -1.15765 0.00028 -0.00011 0.00020 0.00008 -1.15756 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.538373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.095 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.095 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.7374 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6876 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5932 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5119 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4925 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6131 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2251 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.0805 -DE/DX = 0.0011 ! ! A9 A(1,2,11) 109.7045 -DE/DX = -0.0011 ! ! A10 A(3,2,10) 108.7814 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7745 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8624 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2506 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7473 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8013 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.0678 -DE/DX = 0.0011 ! ! A17 A(4,3,9) 109.7038 -DE/DX = -0.0011 ! ! A18 A(8,3,9) 105.8539 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7282 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.688 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6315 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.512 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4758 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5982 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 176.2397 -DE/DX = -0.0006 ! ! D2 D(12,1,2,10) -61.8776 -DE/DX = 0.0003 ! ! D3 D(12,1,2,11) 53.1043 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -63.9695 -DE/DX = -0.0006 ! ! D5 D(13,1,2,10) 57.9132 -DE/DX = 0.0003 ! ! D6 D(13,1,2,11) 172.8951 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 56.536 -DE/DX = -0.0006 ! ! D8 D(14,1,2,10) 178.4188 -DE/DX = 0.0003 ! ! D9 D(14,1,2,11) -66.5993 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 43.1999 -DE/DX = 0.0029 ! ! D11 D(1,2,3,8) -78.2797 -DE/DX = 0.0014 ! ! D12 D(1,2,3,9) 166.8666 -DE/DX = 0.0014 ! ! D13 D(10,2,3,4) -78.3046 -DE/DX = 0.0014 ! ! D14 D(10,2,3,8) 160.2158 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 45.3621 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 166.8278 -DE/DX = 0.0014 ! ! D17 D(11,2,3,8) 45.3482 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -69.5055 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.5625 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) -63.6526 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 56.8608 -DE/DX = -0.0006 ! ! D22 D(8,3,4,5) -61.5913 -DE/DX = 0.0003 ! ! D23 D(8,3,4,6) 58.1937 -DE/DX = 0.0003 ! ! D24 D(8,3,4,7) 178.707 -DE/DX = 0.0003 ! ! D25 D(9,3,4,5) 53.3733 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 173.1582 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -66.3284 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883225 RMS(Int)= 0.00637530 Iteration 2 RMS(Cart)= 0.00004338 RMS(Int)= 0.00637522 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637522 Iteration 1 RMS(Cart)= 0.00581979 RMS(Int)= 0.00420002 Iteration 2 RMS(Cart)= 0.00383474 RMS(Int)= 0.00464812 Iteration 3 RMS(Cart)= 0.00252658 RMS(Int)= 0.00534328 Iteration 4 RMS(Cart)= 0.00166463 RMS(Int)= 0.00591671 Iteration 5 RMS(Cart)= 0.00109673 RMS(Int)= 0.00633071 Iteration 6 RMS(Cart)= 0.00072257 RMS(Int)= 0.00661611 Iteration 7 RMS(Cart)= 0.00047606 RMS(Int)= 0.00680890 Iteration 8 RMS(Cart)= 0.00031365 RMS(Int)= 0.00693780 Iteration 9 RMS(Cart)= 0.00020664 RMS(Int)= 0.00702349 Iteration 10 RMS(Cart)= 0.00013615 RMS(Int)= 0.00708028 Iteration 11 RMS(Cart)= 0.00008970 RMS(Int)= 0.00711782 Iteration 12 RMS(Cart)= 0.00005910 RMS(Int)= 0.00714262 Iteration 13 RMS(Cart)= 0.00003894 RMS(Int)= 0.00715898 Iteration 14 RMS(Cart)= 0.00002565 RMS(Int)= 0.00716977 Iteration 15 RMS(Cart)= 0.00001690 RMS(Int)= 0.00717688 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00718157 Iteration 17 RMS(Cart)= 0.00000734 RMS(Int)= 0.00718466 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00718670 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00718804 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00718892 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00718950 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00718989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148861 -0.244786 -0.076458 2 6 0 0.130809 0.159801 1.375864 3 6 0 1.551475 -0.158789 1.885167 4 6 0 2.690529 0.244354 0.941289 5 1 0 3.664933 0.052175 1.404985 6 1 0 2.655967 -0.317665 0.002112 7 1 0 2.649604 1.312468 0.690587 8 1 0 1.616202 -1.235869 2.099201 9 1 0 1.705370 0.347796 2.846920 10 1 0 -0.055598 1.236852 1.499336 11 1 0 -0.598683 -0.346748 2.021225 12 1 0 -1.197265 -0.058278 -0.336261 13 1 0 0.470602 0.320568 -0.780525 14 1 0 0.047725 -1.311879 -0.243735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533344 0.000000 3 C 2.597405 1.542460 0.000000 4 C 3.055684 2.597724 1.533256 0.000000 5 H 4.102181 3.535883 2.177564 1.096089 0.000000 6 H 2.806875 2.914034 2.188844 1.095040 1.767158 7 H 3.293145 2.853520 2.190320 1.097905 1.769067 8 H 2.971731 2.162754 1.100047 2.164717 2.517597 9 H 3.512188 2.163005 1.097853 2.147712 2.450807 10 H 2.164966 1.100015 2.163184 2.972825 3.905729 11 H 2.147791 1.097834 2.162642 3.512062 4.326351 12 H 1.096099 2.177777 3.535593 4.103494 5.165763 13 H 1.095021 2.188909 2.916160 2.810432 3.879722 14 H 1.097869 2.189942 2.850107 3.287941 4.202751 6 7 8 9 10 6 H 0.000000 7 H 1.769569 0.000000 8 H 2.514357 3.089682 0.000000 9 H 3.072361 2.544001 1.753577 0.000000 10 H 3.465659 2.824519 3.044521 2.389019 0.000000 11 H 3.830197 3.882649 2.387956 2.544175 1.753596 12 H 3.876748 4.210910 3.903050 4.326989 2.519957 13 H 2.407423 2.809997 3.468101 3.831939 2.512814 14 H 2.802111 3.811814 2.820505 3.880008 3.089500 11 12 13 14 11 H 0.000000 12 H 2.449338 0.000000 13 H 3.072212 1.767109 0.000000 14 H 2.545460 1.769203 1.769704 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5716732 4.9585751 4.0281829 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1048161906 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.25D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001158 -0.003166 -0.003206 Rot= 1.000000 0.000214 0.000000 -0.000584 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455336333 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136360 -0.000226179 0.000106694 2 6 0.000501315 0.001880039 0.000524049 3 6 -0.000693183 -0.001872104 0.000060680 4 6 -0.000194941 0.000229989 0.000006938 5 1 -0.000002715 -0.000048223 -0.000055584 6 1 0.000294906 0.000093211 -0.000361860 7 1 -0.000398415 -0.000143546 0.000274625 8 1 0.001451090 0.000212384 -0.001318223 9 1 -0.001543974 -0.000671610 0.001010287 10 1 -0.000282167 -0.000213363 -0.001930583 11 1 0.000550030 0.000673896 0.001759044 12 1 0.000038060 0.000045047 -0.000044752 13 1 0.000004761 -0.000101229 -0.000479753 14 1 0.000138871 0.000141688 0.000448439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930583 RMS 0.000765972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323650 RMS 0.000601918 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00335 0.00344 0.01425 0.03601 0.04147 Eigenvalues --- 0.04591 0.05354 0.05402 0.05553 0.05608 Eigenvalues --- 0.07665 0.08010 0.11051 0.12816 0.12973 Eigenvalues --- 0.15288 0.15545 0.15954 0.16237 0.16930 Eigenvalues --- 0.21354 0.23283 0.28246 0.30019 0.32959 Eigenvalues --- 0.33340 0.33557 0.33775 0.33852 0.33942 Eigenvalues --- 0.34111 0.34611 0.34821 0.34923 0.35463 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74526389D-04 EMin= 3.35024028D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01419609 RMS(Int)= 0.00018440 Iteration 2 RMS(Cart)= 0.00019675 RMS(Int)= 0.00005463 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005463 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89760 -0.00005 0.00000 -0.00059 -0.00059 2.89701 R2 2.07133 -0.00002 0.00000 -0.00008 -0.00008 2.07125 R3 2.06929 0.00026 0.00000 0.00028 0.00028 2.06957 R4 2.07467 -0.00018 0.00000 -0.00012 -0.00012 2.07455 R5 2.91483 -0.00068 0.00000 -0.00296 -0.00296 2.91187 R6 2.07873 -0.00038 0.00000 0.00025 0.00025 2.07897 R7 2.07461 0.00036 0.00000 0.00039 0.00039 2.07500 R8 2.89743 -0.00010 0.00000 0.00004 0.00004 2.89748 R9 2.07879 -0.00038 0.00000 0.00017 0.00017 2.07896 R10 2.07464 0.00036 0.00000 0.00039 0.00039 2.07503 R11 2.07131 -0.00002 0.00000 -0.00013 -0.00013 2.07117 R12 2.06933 0.00025 0.00000 0.00022 0.00022 2.06955 R13 2.07474 -0.00019 0.00000 -0.00026 -0.00026 2.07448 A1 1.93271 0.00007 0.00000 0.00104 0.00104 1.93374 A2 1.94936 0.00072 0.00000 0.00096 0.00096 1.95032 A3 1.94778 -0.00080 0.00000 -0.00120 -0.00120 1.94658 A4 1.87637 -0.00026 0.00000 -0.00080 -0.00080 1.87558 A5 1.87606 0.00027 0.00000 0.00024 0.00024 1.87630 A6 1.87817 0.00000 0.00000 -0.00029 -0.00029 1.87788 A7 2.01112 -0.00087 0.00000 -0.00235 -0.00245 2.00867 A8 1.91108 -0.00061 0.00000 -0.02047 -0.02046 1.89062 A9 1.89003 0.00114 0.00000 0.02317 0.02321 1.91325 A10 1.89785 0.00132 0.00000 0.00190 0.00175 1.89960 A11 1.89928 -0.00083 0.00000 -0.00219 -0.00228 1.89701 A12 1.84750 -0.00010 0.00000 0.00032 0.00045 1.84796 A13 2.01160 -0.00087 0.00000 -0.00177 -0.00187 2.00973 A14 1.89724 0.00132 0.00000 0.00165 0.00151 1.89875 A15 1.89976 -0.00084 0.00000 -0.00230 -0.00240 1.89735 A16 1.91082 -0.00061 0.00000 -0.02090 -0.02088 1.88993 A17 1.89001 0.00114 0.00000 0.02326 0.02330 1.91332 A18 1.84741 -0.00010 0.00000 0.00037 0.00050 1.84791 A19 1.93253 0.00007 0.00000 0.00105 0.00105 1.93357 A20 1.94936 0.00071 0.00000 0.00080 0.00080 1.95016 A21 1.94838 -0.00081 0.00000 -0.00181 -0.00181 1.94657 A22 1.87644 -0.00025 0.00000 -0.00038 -0.00038 1.87605 A23 1.87582 0.00028 0.00000 0.00056 0.00056 1.87638 A24 1.87789 0.00001 0.00000 -0.00020 -0.00020 1.87769 D1 3.06382 -0.00058 0.00000 0.00558 0.00557 3.06939 D2 -1.07390 0.00005 0.00000 -0.00980 -0.00972 -1.08363 D3 0.93283 0.00023 0.00000 -0.00765 -0.00771 0.92512 D4 -1.12869 -0.00038 0.00000 0.00592 0.00590 -1.12279 D5 1.01677 0.00025 0.00000 -0.00947 -0.00939 1.00738 D6 3.02350 0.00043 0.00000 -0.00731 -0.00738 3.01612 D7 0.97460 -0.00044 0.00000 0.00537 0.00536 0.97996 D8 3.12006 0.00019 0.00000 -0.01001 -0.00993 3.11012 D9 -1.15640 0.00037 0.00000 -0.00786 -0.00792 -1.16432 D10 0.81681 0.00045 0.00000 0.00000 0.00000 0.81681 D11 -1.33519 0.00083 0.00000 0.02748 0.02749 -1.30770 D12 2.94349 0.00069 0.00000 0.02739 0.02737 2.97086 D13 -1.33568 0.00083 0.00000 0.02716 0.02717 -1.30851 D14 2.79550 0.00122 0.00000 0.05463 0.05466 2.85016 D15 0.79100 0.00108 0.00000 0.05454 0.05454 0.84554 D16 2.94282 0.00069 0.00000 0.02693 0.02691 2.96974 D17 0.79082 0.00108 0.00000 0.05441 0.05440 0.84523 D18 -1.21368 0.00094 0.00000 0.05431 0.05428 -1.15939 D19 3.06965 -0.00058 0.00000 0.00794 0.00793 3.07758 D20 -1.12290 -0.00039 0.00000 0.00869 0.00868 -1.11422 D21 0.98045 -0.00044 0.00000 0.00773 0.00772 0.98817 D22 -1.06874 0.00005 0.00000 -0.00767 -0.00759 -1.07633 D23 1.02189 0.00025 0.00000 -0.00692 -0.00684 1.01505 D24 3.12524 0.00019 0.00000 -0.00789 -0.00780 3.11744 D25 0.93774 0.00023 0.00000 -0.00564 -0.00572 0.93202 D26 3.02837 0.00043 0.00000 -0.00489 -0.00496 3.02341 D27 -1.15147 0.00037 0.00000 -0.00586 -0.00593 -1.15739 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.046952 0.001800 NO RMS Displacement 0.014225 0.001200 NO Predicted change in Energy=-1.905573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145433 -0.248205 -0.073615 2 6 0 0.130311 0.158899 1.378424 3 6 0 1.549947 -0.157375 1.887306 4 6 0 2.686555 0.247493 0.941185 5 1 0 3.662626 0.050449 1.399128 6 1 0 2.647013 -0.308512 -0.001507 7 1 0 2.646044 1.317064 0.697320 8 1 0 1.626198 -1.238595 2.075604 9 1 0 1.690982 0.328005 2.862114 10 1 0 -0.048843 1.240100 1.474490 11 1 0 -0.597601 -0.326391 2.042002 12 1 0 -1.192033 -0.059238 -0.338684 13 1 0 0.478327 0.312682 -0.777690 14 1 0 0.048717 -1.316375 -0.236373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533031 0.000000 3 C 2.593796 1.540895 0.000000 4 C 3.048884 2.594882 1.533278 0.000000 5 H 4.093835 3.534041 2.178285 1.096018 0.000000 6 H 2.794029 2.908002 2.189524 1.095159 1.766947 7 H 3.291923 2.852046 2.188942 1.097767 1.769262 8 H 2.956127 2.162574 1.100139 2.149354 2.503257 9 H 3.510405 2.160007 1.098060 2.165091 2.470779 10 H 2.149654 1.100146 2.163211 2.958392 3.898199 11 H 2.164810 1.098042 2.159736 3.510957 4.324908 12 H 1.096057 2.178219 3.533146 4.095802 5.157494 13 H 1.095168 2.189427 2.910589 2.799116 3.866144 14 H 1.097803 2.188758 2.847277 3.284891 4.195642 6 7 8 9 10 6 H 0.000000 7 H 1.769422 0.000000 8 H 2.494295 3.077523 0.000000 9 H 3.085365 2.564511 1.754148 0.000000 10 H 3.441570 2.805768 3.051398 2.405079 0.000000 11 H 3.834550 3.876899 2.403856 2.517624 1.754166 12 H 3.861878 4.206940 3.893853 4.325141 2.506544 13 H 2.385696 2.807745 3.444612 3.836527 2.492052 14 H 2.796801 3.814825 2.799951 3.873195 3.077683 11 12 13 14 11 H 0.000000 12 H 2.468276 0.000000 13 H 3.084914 1.766678 0.000000 14 H 2.566863 1.769272 1.769581 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5498980 4.9785289 4.0398220 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1918374754 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000702 -0.002602 0.002055 Rot= 1.000000 0.000216 0.000003 -0.000459 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455525383 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885410 -0.002414978 0.000673889 2 6 0.001263925 0.004614717 -0.000579560 3 6 -0.000469253 -0.004624352 -0.001256445 4 6 -0.000002398 0.002436401 0.001202860 5 1 0.000025770 -0.000003578 0.000015129 6 1 -0.000017645 -0.000008525 0.000045380 7 1 -0.000001390 0.000066729 -0.000003958 8 1 -0.000006871 0.000033747 -0.000059643 9 1 0.000056002 -0.000007303 -0.000031444 10 1 0.000044855 -0.000058494 -0.000056669 11 1 0.000006166 0.000004709 -0.000035709 12 1 -0.000029369 0.000002153 -0.000010296 13 1 -0.000005764 -0.000014501 0.000057295 14 1 0.000021383 -0.000026726 0.000039170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004624352 RMS 0.001204155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470737 RMS 0.000530210 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.91D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.0363D+00 4.0056D-01 Trust test= 9.92D-01 RLast= 1.34D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00344 0.01433 0.03600 0.04152 Eigenvalues --- 0.04597 0.05353 0.05405 0.05547 0.05605 Eigenvalues --- 0.07681 0.08015 0.11135 0.12797 0.12980 Eigenvalues --- 0.15280 0.15554 0.15948 0.16244 0.16936 Eigenvalues --- 0.21318 0.23203 0.28250 0.29991 0.32971 Eigenvalues --- 0.33326 0.33559 0.33774 0.33852 0.33934 Eigenvalues --- 0.34112 0.34611 0.34840 0.34943 0.35456 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.20986274D-07 EMin= 3.34958472D-03 Quartic linear search produced a step of 0.00777. Iteration 1 RMS(Cart)= 0.00077398 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89701 0.00010 0.00000 0.00040 0.00040 2.89741 R2 2.07125 0.00003 0.00000 0.00007 0.00007 2.07132 R3 2.06957 -0.00005 0.00000 -0.00016 -0.00016 2.06941 R4 2.07455 0.00003 0.00000 0.00008 0.00008 2.07462 R5 2.91187 0.00002 -0.00002 0.00008 0.00006 2.91193 R6 2.07897 -0.00007 0.00000 -0.00018 -0.00018 2.07879 R7 2.07500 -0.00003 0.00000 -0.00010 -0.00010 2.07490 R8 2.89748 -0.00011 0.00000 -0.00028 -0.00028 2.89720 R9 2.07896 -0.00005 0.00000 -0.00015 -0.00015 2.07881 R10 2.07503 -0.00002 0.00000 -0.00010 -0.00009 2.07494 R11 2.07117 0.00003 0.00000 0.00010 0.00010 2.07127 R12 2.06955 -0.00003 0.00000 -0.00010 -0.00010 2.06945 R13 2.07448 0.00007 0.00000 0.00018 0.00018 2.07466 A1 1.93374 0.00003 0.00001 0.00022 0.00023 1.93397 A2 1.95032 -0.00003 0.00001 -0.00025 -0.00024 1.95008 A3 1.94658 -0.00007 -0.00001 -0.00048 -0.00049 1.94609 A4 1.87558 0.00002 -0.00001 0.00029 0.00029 1.87586 A5 1.87630 0.00002 0.00000 0.00014 0.00014 1.87644 A6 1.87788 0.00004 0.00000 0.00011 0.00011 1.87799 A7 2.00867 -0.00002 -0.00002 -0.00014 -0.00016 2.00851 A8 1.89062 0.00096 -0.00016 -0.00029 -0.00045 1.89017 A9 1.91325 -0.00098 0.00018 -0.00017 0.00001 1.91326 A10 1.89960 -0.00003 0.00001 -0.00022 -0.00021 1.89939 A11 1.89701 0.00006 -0.00002 0.00050 0.00048 1.89749 A12 1.84796 0.00001 0.00000 0.00036 0.00037 1.84832 A13 2.00973 -0.00013 -0.00001 -0.00077 -0.00079 2.00895 A14 1.89875 0.00000 0.00001 -0.00009 -0.00008 1.89867 A15 1.89735 0.00013 -0.00002 0.00072 0.00070 1.89805 A16 1.88993 0.00101 -0.00016 0.00005 -0.00011 1.88982 A17 1.91332 -0.00098 0.00018 -0.00024 -0.00006 1.91326 A18 1.84791 -0.00001 0.00000 0.00042 0.00043 1.84834 A19 1.93357 0.00001 0.00001 0.00010 0.00011 1.93368 A20 1.95016 -0.00005 0.00001 -0.00024 -0.00024 1.94992 A21 1.94657 0.00000 -0.00001 0.00005 0.00004 1.94661 A22 1.87605 0.00002 0.00000 0.00000 0.00000 1.87605 A23 1.87638 0.00000 0.00000 -0.00007 -0.00006 1.87631 A24 1.87769 0.00003 0.00000 0.00016 0.00016 1.87785 D1 3.06939 -0.00047 0.00004 0.00004 0.00008 3.06947 D2 -1.08363 0.00022 -0.00008 -0.00057 -0.00064 -1.08427 D3 0.92512 0.00023 -0.00006 -0.00038 -0.00044 0.92467 D4 -1.12279 -0.00045 0.00005 0.00039 0.00044 -1.12235 D5 1.00738 0.00024 -0.00007 -0.00021 -0.00028 1.00709 D6 3.01612 0.00025 -0.00006 -0.00003 -0.00009 3.01603 D7 0.97996 -0.00047 0.00004 0.00003 0.00007 0.98002 D8 3.11012 0.00021 -0.00008 -0.00058 -0.00065 3.10947 D9 -1.16432 0.00023 -0.00006 -0.00040 -0.00046 -1.16478 D10 0.81681 0.00247 0.00000 0.00000 0.00000 0.81681 D11 -1.30770 0.00124 0.00021 0.00053 0.00074 -1.30696 D12 2.97086 0.00119 0.00021 -0.00030 -0.00009 2.97077 D13 -1.30851 0.00125 0.00021 0.00064 0.00085 -1.30765 D14 2.85016 0.00002 0.00042 0.00117 0.00160 2.85176 D15 0.84554 -0.00003 0.00042 0.00034 0.00076 0.84631 D16 2.96974 0.00122 0.00021 0.00007 0.00028 2.97002 D17 0.84523 -0.00001 0.00042 0.00060 0.00102 0.84625 D18 -1.15939 -0.00006 0.00042 -0.00023 0.00019 -1.15921 D19 3.07758 -0.00046 0.00006 -0.00079 -0.00073 3.07685 D20 -1.11422 -0.00047 0.00007 -0.00088 -0.00082 -1.11503 D21 0.98817 -0.00046 0.00006 -0.00081 -0.00075 0.98742 D22 -1.07633 0.00022 -0.00006 -0.00139 -0.00145 -1.07778 D23 1.01505 0.00021 -0.00005 -0.00148 -0.00154 1.01352 D24 3.11744 0.00022 -0.00006 -0.00141 -0.00147 3.11597 D25 0.93202 0.00024 -0.00004 -0.00099 -0.00104 0.93098 D26 3.02341 0.00023 -0.00004 -0.00108 -0.00112 3.02228 D27 -1.15739 0.00024 -0.00005 -0.00101 -0.00106 -1.15845 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002808 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.255371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145045 -0.248079 -0.073630 2 6 0 0.130401 0.158914 1.378717 3 6 0 1.549956 -0.157666 1.887733 4 6 0 2.685825 0.247542 0.941107 5 1 0 3.662300 0.051317 1.398663 6 1 0 2.646106 -0.308993 -0.001204 7 1 0 2.644558 1.317083 0.696806 8 1 0 1.626164 -1.238967 2.075116 9 1 0 1.691691 0.327326 2.862577 10 1 0 -0.048042 1.240187 1.474180 11 1 0 -0.598031 -0.325904 2.041983 12 1 0 -1.191527 -0.058977 -0.339222 13 1 0 0.479338 0.312579 -0.777203 14 1 0 0.049115 -1.316361 -0.235916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533241 0.000000 3 C 2.593867 1.540927 0.000000 4 C 3.047811 2.594137 1.533131 0.000000 5 H 4.093063 3.533594 2.178270 1.096068 0.000000 6 H 2.792755 2.907214 2.189184 1.095107 1.766947 7 H 3.290165 2.850850 2.188914 1.097864 1.769340 8 H 2.955698 2.162487 1.100060 2.149084 2.503652 9 H 3.510841 2.160516 1.098011 2.164882 2.470330 10 H 2.149433 1.100049 2.163012 2.956948 3.896891 11 H 2.164965 1.097990 2.160080 3.510623 4.325110 12 H 1.096095 2.178597 3.533383 4.094759 5.156748 13 H 1.095083 2.189375 2.910195 2.797393 3.864441 14 H 1.097843 2.188626 2.846925 3.283811 4.194937 6 7 8 9 10 6 H 0.000000 7 H 1.769560 0.000000 8 H 2.493239 3.077378 0.000000 9 H 3.084972 2.564788 1.754327 0.000000 10 H 3.440226 2.803626 3.051278 2.405750 0.000000 11 H 3.833970 3.875989 2.404543 2.518513 1.754289 12 H 3.860595 4.205050 3.893686 4.325933 2.506753 13 H 2.383991 2.805336 3.443578 3.836407 2.491448 14 H 2.795397 3.813308 2.798918 3.873037 3.077305 11 12 13 14 11 H 0.000000 12 H 2.468527 0.000000 13 H 3.084833 1.766825 0.000000 14 H 2.566831 1.769429 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5467702 4.9810107 4.0412965 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2008211180 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000055 0.000050 0.000161 Rot= 1.000000 -0.000028 0.000003 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455525732 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861167 -0.002494451 0.000821844 2 6 0.001261944 0.004627881 -0.000674970 3 6 -0.000532152 -0.004618949 -0.001368192 4 6 0.000120124 0.002489826 0.001205820 5 1 0.000002771 -0.000000749 -0.000000143 6 1 0.000001048 -0.000000708 0.000009564 7 1 -0.000000071 0.000006384 0.000003788 8 1 0.000001057 -0.000005772 -0.000003617 9 1 -0.000001246 -0.000004516 -0.000004532 10 1 0.000007441 -0.000003611 -0.000001576 11 1 0.000000813 -0.000001045 -0.000008145 12 1 0.000004911 0.000005053 0.000009201 13 1 -0.000005436 0.000004345 0.000009729 14 1 -0.000000036 -0.000003689 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627881 RMS 0.001217559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490214 RMS 0.000532963 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-07 DEPred=-3.26D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.67D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00318 0.00343 0.01467 0.03586 0.04171 Eigenvalues --- 0.04473 0.05402 0.05411 0.05545 0.05605 Eigenvalues --- 0.07691 0.07974 0.11141 0.12853 0.12980 Eigenvalues --- 0.15256 0.15514 0.15620 0.16274 0.16982 Eigenvalues --- 0.21819 0.22762 0.28450 0.29553 0.32922 Eigenvalues --- 0.33375 0.33552 0.33783 0.33850 0.33937 Eigenvalues --- 0.34105 0.34617 0.34742 0.34896 0.35603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.79230101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07283 -0.07283 Iteration 1 RMS(Cart)= 0.00023123 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89741 0.00002 0.00003 0.00007 0.00010 2.89750 R2 2.07132 -0.00001 0.00001 -0.00003 -0.00002 2.07130 R3 2.06941 -0.00001 -0.00001 -0.00002 -0.00003 2.06937 R4 2.07462 0.00001 0.00001 0.00002 0.00002 2.07464 R5 2.91193 0.00001 0.00000 0.00002 0.00002 2.91195 R6 2.07879 0.00000 -0.00001 -0.00001 -0.00002 2.07877 R7 2.07490 -0.00001 -0.00001 -0.00001 -0.00002 2.07488 R8 2.89720 0.00000 -0.00002 0.00003 0.00001 2.89721 R9 2.07881 0.00000 -0.00001 0.00001 0.00000 2.07882 R10 2.07494 0.00000 -0.00001 -0.00001 -0.00002 2.07492 R11 2.07127 0.00000 0.00001 0.00000 0.00001 2.07128 R12 2.06945 -0.00001 -0.00001 -0.00002 -0.00003 2.06942 R13 2.07466 0.00001 0.00001 0.00001 0.00002 2.07468 A1 1.93397 -0.00001 0.00002 -0.00008 -0.00007 1.93391 A2 1.95008 0.00000 -0.00002 0.00000 -0.00002 1.95006 A3 1.94609 0.00000 -0.00004 -0.00001 -0.00004 1.94605 A4 1.87586 0.00001 0.00002 0.00002 0.00004 1.87590 A5 1.87644 0.00001 0.00001 0.00002 0.00003 1.87647 A6 1.87799 0.00001 0.00001 0.00006 0.00007 1.87805 A7 2.00851 -0.00001 -0.00001 -0.00011 -0.00012 2.00838 A8 1.89017 0.00099 -0.00003 0.00003 0.00000 1.89017 A9 1.91326 -0.00098 0.00000 -0.00001 -0.00001 1.91325 A10 1.89939 -0.00003 -0.00002 0.00000 -0.00002 1.89937 A11 1.89749 0.00004 0.00003 0.00006 0.00009 1.89758 A12 1.84832 -0.00001 0.00003 0.00005 0.00008 1.84840 A13 2.00895 0.00001 -0.00006 0.00000 -0.00006 2.00889 A14 1.89867 -0.00002 -0.00001 0.00006 0.00005 1.89872 A15 1.89805 0.00003 0.00005 -0.00007 -0.00001 1.89804 A16 1.88982 0.00098 -0.00001 0.00002 0.00001 1.88983 A17 1.91326 -0.00098 0.00000 -0.00001 -0.00001 1.91325 A18 1.84834 -0.00001 0.00003 0.00000 0.00003 1.84837 A19 1.93368 0.00000 0.00001 0.00002 0.00003 1.93371 A20 1.94992 0.00000 -0.00002 0.00000 -0.00001 1.94991 A21 1.94661 0.00000 0.00000 -0.00003 -0.00003 1.94658 A22 1.87605 0.00000 0.00000 -0.00001 -0.00001 1.87604 A23 1.87631 0.00000 0.00000 -0.00002 -0.00002 1.87629 A24 1.87785 0.00000 0.00001 0.00004 0.00005 1.87790 D1 3.06947 -0.00048 0.00001 -0.00026 -0.00026 3.06921 D2 -1.08427 0.00023 -0.00005 -0.00032 -0.00036 -1.08463 D3 0.92467 0.00024 -0.00003 -0.00025 -0.00028 0.92439 D4 -1.12235 -0.00048 0.00003 -0.00029 -0.00026 -1.12261 D5 1.00709 0.00023 -0.00002 -0.00035 -0.00037 1.00673 D6 3.01603 0.00024 -0.00001 -0.00028 -0.00028 3.01575 D7 0.98002 -0.00048 0.00000 -0.00022 -0.00022 0.97980 D8 3.10947 0.00023 -0.00005 -0.00028 -0.00032 3.10914 D9 -1.16478 0.00025 -0.00003 -0.00021 -0.00024 -1.16502 D10 0.81681 0.00249 0.00000 0.00000 0.00000 0.81681 D11 -1.30696 0.00123 0.00005 -0.00006 -0.00001 -1.30697 D12 2.97077 0.00123 -0.00001 -0.00006 -0.00006 2.97071 D13 -1.30765 0.00123 0.00006 0.00004 0.00010 -1.30755 D14 2.85176 -0.00003 0.00012 -0.00003 0.00009 2.85185 D15 0.84631 -0.00003 0.00006 -0.00002 0.00004 0.84634 D16 2.97002 0.00123 0.00002 -0.00005 -0.00003 2.96999 D17 0.84625 -0.00003 0.00007 -0.00012 -0.00004 0.84621 D18 -1.15921 -0.00003 0.00001 -0.00011 -0.00009 -1.15930 D19 3.07685 -0.00048 -0.00005 -0.00050 -0.00055 3.07630 D20 -1.11503 -0.00048 -0.00006 -0.00050 -0.00056 -1.11559 D21 0.98742 -0.00048 -0.00005 -0.00047 -0.00052 0.98690 D22 -1.07778 0.00023 -0.00011 -0.00041 -0.00052 -1.07830 D23 1.01352 0.00023 -0.00011 -0.00041 -0.00052 1.01299 D24 3.11597 0.00023 -0.00011 -0.00038 -0.00049 3.11548 D25 0.93098 0.00024 -0.00008 -0.00041 -0.00049 0.93050 D26 3.02228 0.00024 -0.00008 -0.00041 -0.00049 3.02179 D27 -1.15845 0.00024 -0.00008 -0.00038 -0.00045 -1.15890 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.092561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1 -DE/DX = 0.0 ! ! R7 R(2,11) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1001 -DE/DX = 0.0 ! ! R10 R(3,9) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8085 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7313 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.503 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4789 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5123 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0789 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.299 -DE/DX = 0.001 ! ! A9 A(1,2,11) 109.6218 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.827 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7179 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.901 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.1041 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7859 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7504 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.2789 -DE/DX = 0.001 ! ! A17 A(4,3,9) 109.6217 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.9021 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7918 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7223 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.5326 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4898 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5049 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5928 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 175.8678 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -62.1239 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 52.9798 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -64.3061 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 57.7022 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 172.8059 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 56.1512 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) 178.1595 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -66.7368 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 46.7999 -DE/DX = 0.0025 ! ! D11 D(1,2,3,8) -74.8831 -DE/DX = 0.0012 ! ! D12 D(1,2,3,9) 170.2128 -DE/DX = 0.0012 ! ! D13 D(10,2,3,4) -74.9231 -DE/DX = 0.0012 ! ! D14 D(10,2,3,8) 163.3939 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 48.4897 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 170.1694 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) 48.4864 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -66.4177 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.2906 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -63.8867 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 56.5749 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -61.7525 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 58.0702 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 178.5318 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 53.3415 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 173.1641 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -66.3743 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00889647 RMS(Int)= 0.00637519 Iteration 2 RMS(Cart)= 0.00004340 RMS(Int)= 0.00637511 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637511 Iteration 1 RMS(Cart)= 0.00586138 RMS(Int)= 0.00420001 Iteration 2 RMS(Cart)= 0.00386180 RMS(Int)= 0.00464812 Iteration 3 RMS(Cart)= 0.00254428 RMS(Int)= 0.00534327 Iteration 4 RMS(Cart)= 0.00167625 RMS(Int)= 0.00591671 Iteration 5 RMS(Cart)= 0.00110438 RMS(Int)= 0.00633072 Iteration 6 RMS(Cart)= 0.00072761 RMS(Int)= 0.00661613 Iteration 7 RMS(Cart)= 0.00047938 RMS(Int)= 0.00680893 Iteration 8 RMS(Cart)= 0.00031584 RMS(Int)= 0.00693785 Iteration 9 RMS(Cart)= 0.00020809 RMS(Int)= 0.00702355 Iteration 10 RMS(Cart)= 0.00013710 RMS(Int)= 0.00708034 Iteration 11 RMS(Cart)= 0.00009033 RMS(Int)= 0.00711789 Iteration 12 RMS(Cart)= 0.00005951 RMS(Int)= 0.00714269 Iteration 13 RMS(Cart)= 0.00003921 RMS(Int)= 0.00715906 Iteration 14 RMS(Cart)= 0.00002583 RMS(Int)= 0.00716985 Iteration 15 RMS(Cart)= 0.00001702 RMS(Int)= 0.00717696 Iteration 16 RMS(Cart)= 0.00001121 RMS(Int)= 0.00718165 Iteration 17 RMS(Cart)= 0.00000739 RMS(Int)= 0.00718474 Iteration 18 RMS(Cart)= 0.00000487 RMS(Int)= 0.00718678 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00718812 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00718901 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00718959 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00718997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158816 -0.261883 -0.072584 2 6 0 0.137069 0.171409 1.368184 3 6 0 1.551511 -0.170217 1.875327 4 6 0 2.695777 0.261362 0.950661 5 1 0 3.668139 0.055961 1.412948 6 1 0 2.666924 -0.271378 -0.005719 7 1 0 2.654210 1.336669 0.732977 8 1 0 1.609892 -1.253665 2.056710 9 1 0 1.701771 0.307002 2.852725 10 1 0 -0.023705 1.254842 1.470360 11 1 0 -0.599612 -0.305654 2.027945 12 1 0 -1.205141 -0.063254 -0.331740 13 1 0 0.466361 0.274878 -0.793894 14 1 0 0.018429 -1.336072 -0.214196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533329 0.000000 3 C 2.593834 1.540957 0.000000 4 C 3.077258 2.594110 1.533172 0.000000 5 H 4.117453 3.533241 2.178318 1.096078 0.000000 6 H 2.826547 2.912703 2.189228 1.095129 1.766975 7 H 3.334278 2.845579 2.188976 1.097906 1.769357 8 H 2.940383 2.161970 1.100076 2.167441 2.523080 9 H 3.513238 2.161144 1.098008 2.146621 2.450017 10 H 2.167806 1.100053 2.162429 2.941543 3.882052 11 H 2.146727 1.097986 2.160779 3.513067 4.326972 12 H 1.096089 2.178607 3.532947 4.119112 5.177548 13 H 1.095101 2.189456 2.915545 2.830892 3.894799 14 H 1.097885 2.188720 2.841771 3.328194 4.231517 6 7 8 9 10 6 H 0.000000 7 H 1.769647 0.000000 8 H 2.517106 3.090744 0.000000 9 H 3.071929 2.541787 1.754355 0.000000 10 H 3.427484 2.778788 3.050419 2.405536 0.000000 11 H 3.848016 3.868013 2.404467 2.520312 1.754342 12 H 3.891335 4.241225 3.878940 4.327590 2.526010 13 H 2.400436 2.871483 3.430750 3.850337 2.515421 14 H 2.862090 3.871436 2.774267 3.865143 3.090686 11 12 13 14 11 H 0.000000 12 H 2.448170 0.000000 13 H 3.071823 1.766873 0.000000 14 H 2.543803 1.769465 1.769704 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6865175 4.9104606 4.0264829 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0751343851 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001221 -0.002961 -0.003424 Rot= 1.000000 0.000194 -0.000001 -0.000550 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455756849 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253965 0.000183335 -0.000057466 2 6 0.000273743 0.001064518 0.000671003 3 6 -0.000597443 -0.001063473 0.000312755 4 6 -0.000183082 -0.000177446 -0.000213223 5 1 -0.000000974 -0.000052435 -0.000060399 6 1 0.000293928 0.000105287 -0.000370781 7 1 -0.000386050 -0.000165173 0.000275238 8 1 0.001459703 0.000260955 -0.001280502 9 1 -0.001543605 -0.000701893 0.000981740 10 1 -0.000312457 -0.000257562 -0.001907920 11 1 0.000570976 0.000701564 0.001735684 12 1 0.000037698 0.000051547 -0.000045167 13 1 0.000022001 -0.000112115 -0.000485617 14 1 0.000111596 0.000162890 0.000444655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907920 RMS 0.000685804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312421 RMS 0.000586534 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.00343 0.01470 0.03596 0.04165 Eigenvalues --- 0.04468 0.05402 0.05411 0.05546 0.05605 Eigenvalues --- 0.07684 0.07963 0.11135 0.12869 0.12972 Eigenvalues --- 0.15261 0.15506 0.15625 0.16274 0.16982 Eigenvalues --- 0.21847 0.22835 0.28455 0.29555 0.32915 Eigenvalues --- 0.33376 0.33550 0.33783 0.33850 0.33939 Eigenvalues --- 0.34107 0.34619 0.34740 0.34893 0.35590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64507827D-04 EMin= 3.18056785D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01393399 RMS(Int)= 0.00017629 Iteration 2 RMS(Cart)= 0.00018712 RMS(Int)= 0.00005239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005239 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89757 -0.00002 0.00000 0.00021 0.00021 2.89778 R2 2.07131 -0.00002 0.00000 -0.00017 -0.00017 2.07114 R3 2.06944 0.00028 0.00000 0.00008 0.00008 2.06952 R4 2.07470 -0.00019 0.00000 -0.00001 -0.00001 2.07469 R5 2.91199 -0.00060 0.00000 -0.00249 -0.00249 2.90950 R6 2.07880 -0.00039 0.00000 0.00000 0.00000 2.07880 R7 2.07489 0.00036 0.00000 0.00025 0.00025 2.07514 R8 2.89727 -0.00007 0.00000 0.00003 0.00003 2.89731 R9 2.07884 -0.00039 0.00000 0.00008 0.00008 2.07892 R10 2.07493 0.00036 0.00000 0.00030 0.00030 2.07523 R11 2.07129 -0.00002 0.00000 -0.00005 -0.00005 2.07124 R12 2.06949 0.00026 0.00000 0.00005 0.00005 2.06954 R13 2.07474 -0.00020 0.00000 -0.00009 -0.00009 2.07465 A1 1.93389 0.00007 0.00000 0.00065 0.00065 1.93454 A2 1.95006 0.00072 0.00000 0.00086 0.00086 1.95093 A3 1.94607 -0.00079 0.00000 -0.00162 -0.00162 1.94445 A4 1.87592 -0.00026 0.00000 -0.00042 -0.00042 1.87550 A5 1.87645 0.00026 0.00000 0.00036 0.00036 1.87682 A6 1.87805 0.00000 0.00000 0.00017 0.00017 1.87822 A7 2.00834 -0.00081 0.00000 -0.00269 -0.00279 2.00556 A8 1.91494 -0.00078 0.00000 -0.02025 -0.02024 1.89469 A9 1.88847 0.00128 0.00000 0.02257 0.02261 1.91108 A10 1.89856 0.00130 0.00000 0.00173 0.00159 1.90015 A11 1.89840 -0.00084 0.00000 -0.00174 -0.00182 1.89657 A12 1.84840 -0.00010 0.00000 0.00091 0.00103 1.84943 A13 2.00884 -0.00082 0.00000 -0.00201 -0.00211 2.00674 A14 1.89792 0.00131 0.00000 0.00204 0.00190 1.89982 A15 1.89887 -0.00085 0.00000 -0.00244 -0.00253 1.89634 A16 1.91460 -0.00079 0.00000 -0.02034 -0.02033 1.89427 A17 1.88849 0.00129 0.00000 0.02263 0.02267 1.91117 A18 1.84837 -0.00010 0.00000 0.00054 0.00066 1.84903 A19 1.93369 0.00007 0.00000 0.00111 0.00111 1.93480 A20 1.94991 0.00071 0.00000 0.00074 0.00074 1.95065 A21 1.94660 -0.00081 0.00000 -0.00202 -0.00201 1.94459 A22 1.87606 -0.00025 0.00000 -0.00042 -0.00042 1.87563 A23 1.87628 0.00027 0.00000 0.00039 0.00039 1.87667 A24 1.87790 0.00001 0.00000 0.00022 0.00022 1.87812 D1 3.05716 -0.00049 0.00000 0.00713 0.00711 3.06428 D2 -1.07859 0.00002 0.00000 -0.00856 -0.00847 -1.08706 D3 0.93040 0.00018 0.00000 -0.00583 -0.00589 0.92451 D4 -1.13466 -0.00029 0.00000 0.00762 0.00760 -1.12706 D5 1.01277 0.00022 0.00000 -0.00807 -0.00799 1.00479 D6 3.02177 0.00039 0.00000 -0.00534 -0.00540 3.01637 D7 0.96777 -0.00034 0.00000 0.00731 0.00729 0.97506 D8 3.11521 0.00017 0.00000 -0.00838 -0.00830 3.10691 D9 -1.15899 0.00033 0.00000 -0.00565 -0.00571 -1.16470 D10 0.87964 0.00002 0.00000 0.00000 0.00000 0.87964 D11 -1.27591 0.00061 0.00000 0.02663 0.02664 -1.24927 D12 3.00176 0.00049 0.00000 0.02621 0.02619 3.02795 D13 -1.27650 0.00061 0.00000 0.02723 0.02725 -1.24925 D14 2.85114 0.00121 0.00000 0.05386 0.05388 2.90502 D15 0.84562 0.00108 0.00000 0.05344 0.05344 0.89905 D16 3.00103 0.00049 0.00000 0.02617 0.02615 3.02719 D17 0.84548 0.00108 0.00000 0.05279 0.05279 0.89828 D18 -1.16004 0.00096 0.00000 0.05237 0.05235 -1.10769 D19 3.06424 -0.00049 0.00000 0.00581 0.00579 3.07003 D20 -1.12765 -0.00030 0.00000 0.00652 0.00650 -1.12114 D21 0.97486 -0.00035 0.00000 0.00590 0.00589 0.98075 D22 -1.07226 0.00002 0.00000 -0.00906 -0.00898 -1.08124 D23 1.01904 0.00022 0.00000 -0.00835 -0.00827 1.01077 D24 3.12154 0.00016 0.00000 -0.00896 -0.00888 3.11266 D25 0.93652 0.00019 0.00000 -0.00679 -0.00685 0.92967 D26 3.02782 0.00038 0.00000 -0.00608 -0.00614 3.02168 D27 -1.15286 0.00033 0.00000 -0.00669 -0.00675 -1.15962 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.045419 0.001800 NO RMS Displacement 0.013961 0.001200 NO Predicted change in Energy=-1.853911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155413 -0.264973 -0.069935 2 6 0 0.136438 0.170465 1.371124 3 6 0 1.550131 -0.169365 1.877560 4 6 0 2.691615 0.264451 0.950475 5 1 0 3.665912 0.056088 1.407265 6 1 0 2.658638 -0.263249 -0.008592 7 1 0 2.649119 1.340891 0.738890 8 1 0 1.620152 -1.256115 2.033551 9 1 0 1.687878 0.286853 2.866931 10 1 0 -0.016756 1.257200 1.446326 11 1 0 -0.598371 -0.285678 2.047773 12 1 0 -1.199476 -0.062307 -0.334649 13 1 0 0.475314 0.266242 -0.790580 14 1 0 0.017630 -1.340503 -0.206434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533438 0.000000 3 C 2.590513 1.539639 0.000000 4 C 3.070357 2.591275 1.533189 0.000000 5 H 4.109467 3.531511 2.179114 1.096050 0.000000 6 H 2.814721 2.907442 2.189788 1.095155 1.766699 7 H 3.331425 2.843093 2.187514 1.097859 1.769551 8 H 2.925687 2.162255 1.100119 2.152489 2.509830 9 H 3.511042 2.158229 1.098164 2.163515 2.469108 10 H 2.152971 1.100053 2.162449 2.926891 3.873789 11 H 2.163637 1.098119 2.158370 3.511511 4.325640 12 H 1.095999 2.179108 3.530675 4.110828 5.169166 13 H 1.095142 2.190199 2.909287 2.818379 3.880025 14 H 1.097880 2.187654 2.839569 3.326336 4.226636 6 7 8 9 10 6 H 0.000000 7 H 1.769769 0.000000 8 H 2.496915 3.078856 0.000000 9 H 3.084416 2.561940 1.754953 0.000000 10 H 3.403863 2.759413 3.056313 2.421874 0.000000 11 H 3.851915 3.860711 2.421527 2.495145 1.755131 12 H 3.877079 4.234753 3.870898 4.325372 2.512329 13 H 2.378817 2.866980 3.406455 3.853326 2.495571 14 H 2.859116 3.874047 2.755491 3.857926 3.079100 11 12 13 14 11 H 0.000000 12 H 2.467216 0.000000 13 H 3.084422 1.766562 0.000000 14 H 2.563896 1.769625 1.769839 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6606918 4.9300985 4.0380468 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1561305174 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000809 -0.002401 0.002165 Rot= 1.000000 0.000150 -0.000011 -0.000448 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455941768 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796374 -0.001942368 0.000849223 2 6 0.001180618 0.003528791 -0.000736445 3 6 -0.000428369 -0.003617528 -0.001053601 4 6 0.000028331 0.001991941 0.001103946 5 1 0.000003572 -0.000021079 0.000003084 6 1 -0.000013455 0.000000675 -0.000041744 7 1 0.000009856 -0.000016251 -0.000009378 8 1 0.000012798 0.000052004 -0.000041701 9 1 0.000061178 -0.000029434 0.000012073 10 1 -0.000025335 -0.000029119 -0.000038093 11 1 -0.000008528 0.000027314 0.000003059 12 1 -0.000048574 0.000011242 -0.000052725 13 1 0.000031541 -0.000001494 -0.000007458 14 1 -0.000007257 0.000045307 0.000009761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617528 RMS 0.000964966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993032 RMS 0.000427710 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.85D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.0363D+00 3.9039D-01 Trust test= 9.97D-01 RLast= 1.30D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00343 0.01460 0.03597 0.04168 Eigenvalues --- 0.04476 0.05405 0.05410 0.05543 0.05603 Eigenvalues --- 0.07699 0.07961 0.11165 0.12849 0.12978 Eigenvalues --- 0.15263 0.15510 0.15634 0.16280 0.16985 Eigenvalues --- 0.21845 0.22757 0.28477 0.29557 0.32927 Eigenvalues --- 0.33366 0.33550 0.33780 0.33851 0.33937 Eigenvalues --- 0.34087 0.34618 0.34751 0.34895 0.35584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.31541953D-07 EMin= 3.18967312D-03 Quartic linear search produced a step of 0.01324. Iteration 1 RMS(Cart)= 0.00122307 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89778 -0.00005 0.00000 -0.00021 -0.00021 2.89757 R2 2.07114 0.00006 0.00000 0.00016 0.00016 2.07130 R3 2.06952 0.00002 0.00000 0.00006 0.00006 2.06958 R4 2.07469 -0.00004 0.00000 -0.00011 -0.00011 2.07458 R5 2.90950 0.00005 -0.00003 0.00013 0.00010 2.90960 R6 2.07880 -0.00003 0.00000 -0.00004 -0.00004 2.07876 R7 2.07514 0.00000 0.00000 -0.00002 -0.00002 2.07512 R8 2.89731 -0.00007 0.00000 -0.00019 -0.00018 2.89712 R9 2.07892 -0.00006 0.00000 -0.00015 -0.00015 2.07878 R10 2.07523 0.00001 0.00000 -0.00001 0.00000 2.07523 R11 2.07124 0.00001 0.00000 0.00002 0.00002 2.07126 R12 2.06954 0.00003 0.00000 0.00010 0.00010 2.06964 R13 2.07465 -0.00001 0.00000 -0.00003 -0.00003 2.07462 A1 1.93454 0.00007 0.00001 0.00041 0.00042 1.93496 A2 1.95093 -0.00002 0.00001 -0.00018 -0.00016 1.95076 A3 1.94445 -0.00002 -0.00002 -0.00001 -0.00003 1.94442 A4 1.87550 -0.00002 -0.00001 -0.00002 -0.00003 1.87547 A5 1.87682 -0.00002 0.00000 -0.00003 -0.00003 1.87679 A6 1.87822 0.00000 0.00000 -0.00018 -0.00018 1.87804 A7 2.00556 0.00008 -0.00004 0.00056 0.00052 2.00608 A8 1.89469 0.00074 -0.00027 -0.00036 -0.00063 1.89407 A9 1.91108 -0.00081 0.00030 -0.00020 0.00010 1.91119 A10 1.90015 -0.00002 0.00002 0.00003 0.00005 1.90020 A11 1.89657 0.00002 -0.00002 0.00015 0.00012 1.89670 A12 1.84943 0.00000 0.00001 -0.00024 -0.00023 1.84921 A13 2.00674 -0.00009 -0.00003 -0.00028 -0.00031 2.00643 A14 1.89982 -0.00001 0.00003 -0.00020 -0.00018 1.89965 A15 1.89634 0.00011 -0.00003 0.00075 0.00072 1.89705 A16 1.89427 0.00081 -0.00027 -0.00012 -0.00039 1.89388 A17 1.91117 -0.00080 0.00030 -0.00019 0.00011 1.91128 A18 1.84903 -0.00002 0.00001 0.00007 0.00008 1.84911 A19 1.93480 -0.00001 0.00001 -0.00008 -0.00007 1.93473 A20 1.95065 0.00000 0.00001 -0.00004 -0.00003 1.95061 A21 1.94459 0.00002 -0.00003 0.00026 0.00023 1.94482 A22 1.87563 0.00001 -0.00001 0.00003 0.00002 1.87565 A23 1.87667 0.00000 0.00001 0.00005 0.00006 1.87672 A24 1.87812 -0.00002 0.00000 -0.00022 -0.00021 1.87790 D1 3.06428 -0.00037 0.00009 0.00218 0.00228 3.06655 D2 -1.08706 0.00021 -0.00011 0.00233 0.00222 -1.08484 D3 0.92451 0.00018 -0.00008 0.00174 0.00166 0.92618 D4 -1.12706 -0.00036 0.00010 0.00232 0.00242 -1.12464 D5 1.00479 0.00023 -0.00011 0.00247 0.00236 1.00715 D6 3.01637 0.00019 -0.00007 0.00188 0.00180 3.01817 D7 0.97506 -0.00038 0.00010 0.00196 0.00205 0.97711 D8 3.10691 0.00020 -0.00011 0.00210 0.00200 3.10890 D9 -1.16470 0.00017 -0.00008 0.00151 0.00144 -1.16326 D10 0.87964 0.00199 0.00000 0.00000 0.00000 0.87964 D11 -1.24927 0.00101 0.00035 0.00051 0.00086 -1.24841 D12 3.02795 0.00097 0.00035 0.00013 0.00048 3.02843 D13 -1.24925 0.00100 0.00036 0.00006 0.00042 -1.24883 D14 2.90502 0.00001 0.00071 0.00057 0.00128 2.90630 D15 0.89905 -0.00002 0.00071 0.00019 0.00090 0.89996 D16 3.02719 0.00100 0.00035 0.00025 0.00060 3.02779 D17 0.89828 0.00001 0.00070 0.00076 0.00146 0.89973 D18 -1.10769 -0.00002 0.00069 0.00038 0.00108 -1.10661 D19 3.07003 -0.00035 0.00008 0.00214 0.00221 3.07225 D20 -1.12114 -0.00035 0.00009 0.00209 0.00217 -1.11897 D21 0.98075 -0.00036 0.00008 0.00196 0.00204 0.98278 D22 -1.08124 0.00019 -0.00012 0.00159 0.00147 -1.07977 D23 1.01077 0.00019 -0.00011 0.00154 0.00143 1.01220 D24 3.11266 0.00019 -0.00012 0.00141 0.00130 3.11395 D25 0.92967 0.00018 -0.00009 0.00150 0.00141 0.93107 D26 3.02168 0.00018 -0.00008 0.00145 0.00137 3.02304 D27 -1.15962 0.00018 -0.00009 0.00132 0.00123 -1.15839 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003899 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-3.547606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155544 -0.265447 -0.069850 2 6 0 0.136554 0.170097 1.371007 3 6 0 1.550305 -0.169129 1.877846 4 6 0 2.691449 0.265027 0.950663 5 1 0 3.665858 0.055160 1.406555 6 1 0 2.657370 -0.261342 -0.009155 7 1 0 2.649816 1.341735 0.740363 8 1 0 1.620765 -1.255865 2.033190 9 1 0 1.688227 0.286656 2.867390 10 1 0 -0.016930 1.256817 1.445498 11 1 0 -0.598335 -0.285580 2.047867 12 1 0 -1.199106 -0.061024 -0.335528 13 1 0 0.476714 0.264179 -0.790376 14 1 0 0.015667 -1.341285 -0.205766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533326 0.000000 3 C 2.590891 1.539692 0.000000 4 C 3.070540 2.590983 1.533092 0.000000 5 H 4.109218 3.531354 2.178987 1.096063 0.000000 6 H 2.813572 2.906115 2.189719 1.095206 1.766765 7 H 3.333096 2.843754 2.187579 1.097844 1.769584 8 H 2.925573 2.162114 1.100042 2.152055 2.508757 9 H 3.511651 2.158805 1.098163 2.163508 2.469545 10 H 2.152390 1.100030 2.162516 2.926402 3.874070 11 H 2.163607 1.098108 2.158500 3.511368 4.325589 12 H 1.096083 2.179373 3.531285 4.110599 5.168774 13 H 1.095176 2.190008 2.908566 2.817138 3.878251 14 H 1.097821 2.187488 2.840862 3.328269 4.227710 6 7 8 9 10 6 H 0.000000 7 H 1.769659 0.000000 8 H 2.496958 3.078616 0.000000 9 H 3.084486 2.561658 1.754940 0.000000 10 H 3.401868 2.759703 3.056305 2.422922 0.000000 11 H 3.851174 3.861115 2.421998 2.495484 1.754956 12 H 3.875443 4.235503 3.871711 4.326230 2.511235 13 H 2.375235 2.868216 3.404689 3.853248 2.495626 14 H 2.860687 3.877177 2.756186 3.859008 3.078615 11 12 13 14 11 H 0.000000 12 H 2.468183 0.000000 13 H 3.084410 1.766640 0.000000 14 H 2.563274 1.769627 1.769702 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6630516 4.9296109 4.0378754 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1574206104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000008 -0.000381 0.000112 Rot= 1.000000 0.000017 0.000003 -0.000076 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455942132 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746347 -0.001978717 0.000769712 2 6 0.001108631 0.003658952 -0.000634432 3 6 -0.000462011 -0.003665374 -0.001182983 4 6 0.000097633 0.001990575 0.001053596 5 1 0.000004324 -0.000007497 -0.000006554 6 1 0.000002088 -0.000002049 -0.000000675 7 1 0.000001587 -0.000001257 0.000003580 8 1 0.000003470 -0.000000879 -0.000003076 9 1 0.000007913 -0.000009358 -0.000005635 10 1 -0.000000665 0.000001967 0.000008042 11 1 -0.000010180 0.000003875 0.000004371 12 1 0.000001641 0.000009355 0.000003328 13 1 -0.000004410 0.000000774 -0.000003405 14 1 -0.000003674 -0.000000368 -0.000005869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665374 RMS 0.000978518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024262 RMS 0.000433223 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.64D-07 DEPred=-3.55D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.50D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00311 0.00341 0.01451 0.03606 0.04172 Eigenvalues --- 0.04448 0.05396 0.05445 0.05541 0.05602 Eigenvalues --- 0.07570 0.07962 0.11151 0.12877 0.12977 Eigenvalues --- 0.15260 0.15464 0.15749 0.16256 0.16990 Eigenvalues --- 0.22245 0.22688 0.28471 0.29544 0.32916 Eigenvalues --- 0.33389 0.33540 0.33762 0.33861 0.33939 Eigenvalues --- 0.34393 0.34630 0.34755 0.34893 0.35547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.81657578D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02788 -0.02788 Iteration 1 RMS(Cart)= 0.00010251 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89757 -0.00001 -0.00001 -0.00002 -0.00002 2.89754 R2 2.07130 0.00000 0.00000 -0.00001 -0.00001 2.07129 R3 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R4 2.07458 0.00001 0.00000 0.00002 0.00002 2.07460 R5 2.90960 0.00000 0.00000 0.00000 0.00000 2.90959 R6 2.07876 0.00000 0.00000 0.00001 0.00001 2.07876 R7 2.07512 0.00001 0.00000 0.00002 0.00002 2.07515 R8 2.89712 0.00000 -0.00001 0.00001 0.00001 2.89713 R9 2.07878 0.00000 0.00000 0.00000 -0.00001 2.07877 R10 2.07523 -0.00001 0.00000 -0.00002 -0.00002 2.07521 R11 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R12 2.06964 0.00000 0.00000 -0.00001 0.00000 2.06964 R13 2.07462 0.00000 0.00000 0.00000 0.00000 2.07463 A1 1.93496 0.00000 0.00001 -0.00003 -0.00002 1.93494 A2 1.95076 0.00001 0.00000 0.00006 0.00006 1.95082 A3 1.94442 0.00000 0.00000 0.00003 0.00003 1.94445 A4 1.87547 0.00000 0.00000 -0.00003 -0.00004 1.87544 A5 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A6 1.87804 -0.00001 -0.00001 -0.00003 -0.00004 1.87800 A7 2.00608 0.00000 0.00001 -0.00001 0.00000 2.00608 A8 1.89407 0.00080 -0.00002 0.00001 0.00000 1.89406 A9 1.91119 -0.00080 0.00000 -0.00001 -0.00001 1.91118 A10 1.90020 -0.00003 0.00000 -0.00001 -0.00001 1.90019 A11 1.89670 0.00004 0.00000 0.00008 0.00008 1.89678 A12 1.84921 -0.00001 -0.00001 -0.00006 -0.00007 1.84914 A13 2.00643 0.00001 -0.00001 0.00002 0.00001 2.00644 A14 1.89965 -0.00002 0.00000 0.00004 0.00003 1.89968 A15 1.89705 0.00003 0.00002 0.00003 0.00005 1.89710 A16 1.89388 0.00080 -0.00001 -0.00002 -0.00003 1.89385 A17 1.91128 -0.00080 0.00000 -0.00005 -0.00004 1.91123 A18 1.84911 0.00000 0.00000 -0.00002 -0.00002 1.84909 A19 1.93473 0.00000 0.00000 0.00001 0.00001 1.93474 A20 1.95061 0.00000 0.00000 0.00002 0.00002 1.95064 A21 1.94482 0.00000 0.00001 -0.00002 -0.00002 1.94480 A22 1.87565 0.00000 0.00000 -0.00004 -0.00004 1.87561 A23 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A24 1.87790 0.00000 -0.00001 0.00003 0.00002 1.87793 D1 3.06655 -0.00038 0.00006 0.00019 0.00025 3.06680 D2 -1.08484 0.00019 0.00006 0.00018 0.00024 -1.08460 D3 0.92618 0.00019 0.00005 0.00010 0.00015 0.92633 D4 -1.12464 -0.00038 0.00007 0.00016 0.00023 -1.12441 D5 1.00715 0.00019 0.00007 0.00015 0.00022 1.00737 D6 3.01817 0.00019 0.00005 0.00008 0.00013 3.01830 D7 0.97711 -0.00038 0.00006 0.00019 0.00025 0.97736 D8 3.10890 0.00019 0.00006 0.00018 0.00024 3.10914 D9 -1.16326 0.00019 0.00004 0.00011 0.00015 -1.16312 D10 0.87964 0.00202 0.00000 0.00000 0.00000 0.87965 D11 -1.24841 0.00100 0.00002 -0.00001 0.00001 -1.24840 D12 3.02843 0.00100 0.00001 -0.00003 -0.00001 3.02842 D13 -1.24883 0.00100 0.00001 0.00000 0.00001 -1.24882 D14 2.90630 -0.00002 0.00004 -0.00002 0.00002 2.90632 D15 0.89996 -0.00002 0.00003 -0.00003 0.00000 0.89995 D16 3.02779 0.00100 0.00002 0.00004 0.00005 3.02784 D17 0.89973 -0.00002 0.00004 0.00002 0.00006 0.89979 D18 -1.10661 -0.00002 0.00003 0.00001 0.00004 -1.10658 D19 3.07225 -0.00039 0.00006 0.00000 0.00007 3.07231 D20 -1.11897 -0.00039 0.00006 -0.00002 0.00004 -1.11893 D21 0.98278 -0.00039 0.00006 0.00001 0.00007 0.98285 D22 -1.07977 0.00019 0.00004 0.00005 0.00009 -1.07968 D23 1.01220 0.00019 0.00004 0.00002 0.00006 1.01226 D24 3.11395 0.00019 0.00004 0.00006 0.00009 3.11405 D25 0.93107 0.00019 0.00004 -0.00001 0.00003 0.93111 D26 3.02304 0.00019 0.00004 -0.00004 0.00000 3.02305 D27 -1.15839 0.00019 0.00003 0.00000 0.00004 -1.15835 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.299753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8649 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7704 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4072 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4568 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5322 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6035 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9397 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.522 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 109.5029 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 108.8734 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6727 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9518 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9598 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8417 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6932 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.5114 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 109.5081 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 105.9459 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8519 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.762 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4298 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4671 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5282 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.596 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 175.7006 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -62.157 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 53.066 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -64.4369 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 57.7055 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 172.9284 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 55.9845 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 178.1269 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -66.6501 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 50.3999 -DE/DX = 0.002 ! ! D11 D(1,2,3,8) -71.5286 -DE/DX = 0.001 ! ! D12 D(1,2,3,9) 173.5162 -DE/DX = 0.001 ! ! D13 D(10,2,3,4) -71.5526 -DE/DX = 0.001 ! ! D14 D(10,2,3,8) 166.5189 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 51.5637 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 173.4793 -DE/DX = 0.001 ! ! D17 D(11,2,3,8) 51.5508 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -63.4044 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.0267 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -64.1123 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 56.3094 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -61.8662 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 57.9948 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 178.4165 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 53.3467 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 173.2077 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -66.3707 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00895589 RMS(Int)= 0.00637526 Iteration 2 RMS(Cart)= 0.00004350 RMS(Int)= 0.00637519 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637519 Iteration 1 RMS(Cart)= 0.00589958 RMS(Int)= 0.00420003 Iteration 2 RMS(Cart)= 0.00388657 RMS(Int)= 0.00464814 Iteration 3 RMS(Cart)= 0.00256045 RMS(Int)= 0.00534330 Iteration 4 RMS(Cart)= 0.00168685 RMS(Int)= 0.00591675 Iteration 5 RMS(Cart)= 0.00111134 RMS(Int)= 0.00633077 Iteration 6 RMS(Cart)= 0.00073219 RMS(Int)= 0.00661619 Iteration 7 RMS(Cart)= 0.00048240 RMS(Int)= 0.00680900 Iteration 8 RMS(Cart)= 0.00031784 RMS(Int)= 0.00693792 Iteration 9 RMS(Cart)= 0.00020941 RMS(Int)= 0.00702363 Iteration 10 RMS(Cart)= 0.00013797 RMS(Int)= 0.00708043 Iteration 11 RMS(Cart)= 0.00009091 RMS(Int)= 0.00711798 Iteration 12 RMS(Cart)= 0.00005989 RMS(Int)= 0.00714279 Iteration 13 RMS(Cart)= 0.00003946 RMS(Int)= 0.00715915 Iteration 14 RMS(Cart)= 0.00002600 RMS(Int)= 0.00716995 Iteration 15 RMS(Cart)= 0.00001713 RMS(Int)= 0.00717706 Iteration 16 RMS(Cart)= 0.00001129 RMS(Int)= 0.00718176 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00718485 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00718688 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00718823 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00718911 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00718969 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170083 -0.279200 -0.068612 2 6 0 0.143626 0.182153 1.359641 3 6 0 1.552064 -0.181229 1.864577 4 6 0 2.701903 0.278797 0.960837 5 1 0 3.671955 0.059588 1.421617 6 1 0 2.679308 -0.223184 -0.012332 7 1 0 2.659856 1.360428 0.777434 8 1 0 1.605085 -1.269788 2.014054 9 1 0 1.697833 0.266980 2.856451 10 1 0 0.007366 1.270712 1.440745 11 1 0 -0.598841 -0.265934 2.033318 12 1 0 -1.213397 -0.065196 -0.327648 13 1 0 0.461944 0.225941 -0.806762 14 1 0 -0.015809 -1.360066 -0.183616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533351 0.000000 3 C 2.590870 1.539709 0.000000 4 C 3.101521 2.590978 1.533134 0.000000 5 H 4.134830 3.531001 2.179024 1.096071 0.000000 6 H 2.850497 2.911406 2.189801 1.095242 1.766782 7 H 3.378273 2.838786 2.187645 1.097875 1.769605 8 H 2.910324 2.161539 1.100052 2.170343 2.527879 9 H 3.513320 2.159444 1.098159 2.145145 2.449268 10 H 2.170685 1.100048 2.161911 2.911140 3.859585 11 H 2.145255 1.098126 2.159176 3.513098 4.326643 12 H 1.096084 2.179366 3.530876 4.136194 5.190584 13 H 1.095212 2.190101 2.913795 2.853878 3.911204 14 H 1.097861 2.187579 2.836015 3.373664 4.265184 6 7 8 9 10 6 H 0.000000 7 H 1.769727 0.000000 8 H 2.521027 3.091893 0.000000 9 H 3.071395 2.538391 1.754961 0.000000 10 H 3.388573 2.735641 3.055410 2.422681 0.000000 11 H 3.864294 3.852454 2.421856 2.497250 1.754967 12 H 3.908648 4.272668 3.857259 4.327134 2.530242 13 H 2.397818 2.937269 3.391310 3.866294 2.519816 14 H 2.930102 3.934957 2.732253 3.850436 3.091938 11 12 13 14 11 H 0.000000 12 H 2.447883 0.000000 13 H 3.071361 1.766657 0.000000 14 H 2.540049 1.769646 1.769739 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8170020 4.8564269 4.0218617 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0280620259 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001317 -0.002920 -0.003670 Rot= 1.000000 0.000192 -0.000001 -0.000542 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456086011 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412946 0.000640437 -0.000251144 2 6 -0.000016125 0.000173514 0.000834700 3 6 -0.000474388 -0.000179052 0.000639697 4 6 -0.000175341 -0.000626387 -0.000493758 5 1 0.000003495 -0.000056463 -0.000066692 6 1 0.000279684 0.000124372 -0.000372867 7 1 -0.000372024 -0.000182306 0.000277479 8 1 0.001471946 0.000305065 -0.001244512 9 1 -0.001541408 -0.000736056 0.000952494 10 1 -0.000347216 -0.000297467 -0.001884370 11 1 0.000587107 0.000734537 0.001718917 12 1 0.000036007 0.000056465 -0.000045890 13 1 0.000040485 -0.000132609 -0.000497425 14 1 0.000094832 0.000175949 0.000433368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884370 RMS 0.000671288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458184 RMS 0.000588392 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00341 0.01449 0.03618 0.04168 Eigenvalues --- 0.04443 0.05396 0.05444 0.05542 0.05602 Eigenvalues --- 0.07565 0.07952 0.11149 0.12890 0.12968 Eigenvalues --- 0.15264 0.15457 0.15753 0.16258 0.16991 Eigenvalues --- 0.22295 0.22765 0.28474 0.29547 0.32907 Eigenvalues --- 0.33390 0.33538 0.33761 0.33862 0.33940 Eigenvalues --- 0.34395 0.34633 0.34751 0.34892 0.35533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62308624D-04 EMin= 3.11597870D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01479280 RMS(Int)= 0.00017763 Iteration 2 RMS(Cart)= 0.00018998 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005169 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89761 0.00001 0.00000 -0.00018 -0.00018 2.89743 R2 2.07130 -0.00002 0.00000 -0.00008 -0.00008 2.07122 R3 2.06965 0.00030 0.00000 0.00020 0.00020 2.06985 R4 2.07466 -0.00020 0.00000 0.00003 0.00003 2.07469 R5 2.90963 -0.00053 0.00000 -0.00211 -0.00211 2.90752 R6 2.07879 -0.00039 0.00000 0.00001 0.00001 2.07880 R7 2.07516 0.00036 0.00000 0.00047 0.00047 2.07563 R8 2.89720 -0.00004 0.00000 0.00002 0.00002 2.89722 R9 2.07880 -0.00040 0.00000 -0.00012 -0.00012 2.07867 R10 2.07522 0.00036 0.00000 0.00017 0.00017 2.07539 R11 2.07127 -0.00001 0.00000 0.00001 0.00001 2.07128 R12 2.06971 0.00026 0.00000 0.00011 0.00011 2.06982 R13 2.07468 -0.00021 0.00000 -0.00012 -0.00012 2.07456 A1 1.93491 0.00006 0.00000 0.00072 0.00072 1.93563 A2 1.95082 0.00072 0.00000 0.00142 0.00142 1.95224 A3 1.94448 -0.00077 0.00000 -0.00126 -0.00126 1.94321 A4 1.87545 -0.00025 0.00000 -0.00077 -0.00077 1.87469 A5 1.87677 0.00025 0.00000 0.00022 0.00022 1.87699 A6 1.87800 -0.00001 0.00000 -0.00038 -0.00038 1.87762 A7 2.00601 -0.00077 0.00000 -0.00186 -0.00196 2.00405 A8 1.91885 -0.00098 0.00000 -0.02046 -0.02045 1.89840 A9 1.88634 0.00145 0.00000 0.02219 0.02222 1.90856 A10 1.89935 0.00129 0.00000 0.00174 0.00160 1.90094 A11 1.89757 -0.00084 0.00000 -0.00115 -0.00124 1.89633 A12 1.84918 -0.00011 0.00000 0.00001 0.00014 1.84932 A13 2.00636 -0.00080 0.00000 -0.00181 -0.00190 2.00446 A14 1.89884 0.00131 0.00000 0.00223 0.00209 1.90093 A15 1.89790 -0.00084 0.00000 -0.00167 -0.00176 1.89614 A16 1.91864 -0.00098 0.00000 -0.02048 -0.02046 1.89818 A17 1.88641 0.00146 0.00000 0.02193 0.02196 1.90837 A18 1.84913 -0.00011 0.00000 0.00026 0.00038 1.84951 A19 1.93472 0.00007 0.00000 0.00107 0.00107 1.93579 A20 1.95064 0.00070 0.00000 0.00093 0.00093 1.95157 A21 1.94482 -0.00080 0.00000 -0.00200 -0.00200 1.94282 A22 1.87563 -0.00025 0.00000 -0.00069 -0.00069 1.87494 A23 1.87671 0.00027 0.00000 0.00044 0.00044 1.87715 A24 1.87793 0.00001 0.00000 0.00026 0.00026 1.87818 D1 3.05479 -0.00038 0.00000 0.01346 0.01344 3.06823 D2 -1.07854 -0.00001 0.00000 -0.00183 -0.00175 -1.08029 D3 0.93228 0.00014 0.00000 -0.00038 -0.00045 0.93183 D4 -1.13641 -0.00018 0.00000 0.01392 0.01391 -1.12251 D5 1.01344 0.00019 0.00000 -0.00137 -0.00129 1.01215 D6 3.02426 0.00034 0.00000 0.00008 0.00001 3.02427 D7 0.96537 -0.00023 0.00000 0.01353 0.01352 0.97889 D8 3.11522 0.00014 0.00000 -0.00175 -0.00167 3.11355 D9 -1.15715 0.00029 0.00000 -0.00031 -0.00037 -1.15752 D10 0.94247 -0.00046 0.00000 0.00000 0.00000 0.94247 D11 -1.21733 0.00037 0.00000 0.02653 0.02654 -1.19079 D12 3.05946 0.00026 0.00000 0.02593 0.02592 3.08537 D13 -1.21775 0.00037 0.00000 0.02693 0.02695 -1.19081 D14 2.90562 0.00120 0.00000 0.05346 0.05349 2.95911 D15 0.89923 0.00109 0.00000 0.05286 0.05286 0.95209 D16 3.05888 0.00026 0.00000 0.02661 0.02660 3.08547 D17 0.89907 0.00109 0.00000 0.05313 0.05314 0.95221 D18 -1.10733 0.00098 0.00000 0.05254 0.05251 -1.05482 D19 3.06029 -0.00039 0.00000 0.01038 0.01037 3.07066 D20 -1.13094 -0.00019 0.00000 0.01086 0.01084 -1.12010 D21 0.97086 -0.00024 0.00000 0.01043 0.01042 0.98128 D22 -1.07362 -0.00002 0.00000 -0.00423 -0.00415 -1.07777 D23 1.01833 0.00018 0.00000 -0.00375 -0.00368 1.01465 D24 3.12013 0.00013 0.00000 -0.00418 -0.00410 3.11603 D25 0.93706 0.00014 0.00000 -0.00265 -0.00271 0.93435 D26 3.02901 0.00034 0.00000 -0.00218 -0.00224 3.02677 D27 -1.15237 0.00028 0.00000 -0.00260 -0.00266 -1.15503 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.045969 0.001800 NO RMS Displacement 0.014815 0.001200 NO Predicted change in Energy=-1.840686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167259 -0.283239 -0.065856 2 6 0 0.142943 0.180343 1.362339 3 6 0 1.551080 -0.179975 1.866908 4 6 0 2.698056 0.283065 0.961056 5 1 0 3.670142 0.057682 1.414520 6 1 0 2.669629 -0.210659 -0.016243 7 1 0 2.656947 1.366257 0.787298 8 1 0 1.616962 -1.270914 1.991340 9 1 0 1.684552 0.247137 2.869860 10 1 0 0.013083 1.271365 1.416419 11 1 0 -0.597360 -0.246465 2.052424 12 1 0 -1.206754 -0.060180 -0.332311 13 1 0 0.473604 0.211713 -0.803447 14 1 0 -0.022815 -1.366128 -0.174601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533256 0.000000 3 C 2.588229 1.538593 0.000000 4 C 3.096010 2.588471 1.533144 0.000000 5 H 4.127152 3.529716 2.179807 1.096074 0.000000 6 H 2.838250 2.904739 2.190514 1.095301 1.766385 7 H 3.380066 2.838535 2.186169 1.097810 1.769842 8 H 2.896723 2.162064 1.099987 2.155250 2.512655 9 H 3.511258 2.157230 1.098249 2.161485 2.469104 10 H 2.155563 1.100053 2.162121 2.897098 3.853195 11 H 2.161816 1.098377 2.157460 3.511588 4.325621 12 H 1.096040 2.179764 3.529386 4.127730 5.181643 13 H 1.095319 2.191106 2.906057 2.840202 3.893707 14 H 1.097879 2.186603 2.837581 3.378268 4.265029 6 7 8 9 10 6 H 0.000000 7 H 1.769888 0.000000 8 H 2.502527 3.079929 0.000000 9 H 3.083755 2.556374 1.755233 0.000000 10 H 3.362462 2.719341 3.060416 2.440358 0.000000 11 H 3.867025 3.846028 2.440584 2.473655 1.755264 12 H 3.892157 4.268071 3.852091 4.325274 2.513776 13 H 2.370783 2.937759 3.363969 3.867923 2.502547 14 H 2.934185 3.946176 2.718316 3.845318 3.080422 11 12 13 14 11 H 0.000000 12 H 2.468405 0.000000 13 H 3.084297 1.766210 0.000000 14 H 2.558005 1.769770 1.769594 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7960251 4.8721762 4.0314280 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0967664841 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000811 -0.003151 0.002295 Rot= 1.000000 0.000167 -0.000017 -0.000602 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456270165 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636973 -0.001511121 0.000533451 2 6 0.000831349 0.002715952 -0.000461827 3 6 -0.000266228 -0.002714459 -0.000862144 4 6 0.000041746 0.001465132 0.000839148 5 1 -0.000012704 -0.000001950 0.000014151 6 1 -0.000029956 0.000012878 -0.000029129 7 1 0.000016651 -0.000022075 -0.000014198 8 1 0.000006776 0.000001330 -0.000038144 9 1 0.000000068 -0.000009744 0.000039128 10 1 0.000006419 -0.000027183 -0.000052708 11 1 0.000070650 0.000008974 -0.000032852 12 1 -0.000039449 -0.000001068 -0.000010262 13 1 0.000030831 0.000026297 0.000033822 14 1 -0.000019178 0.000057037 0.000041564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715952 RMS 0.000728918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507252 RMS 0.000323687 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.0363D+00 3.8953D-01 Trust test= 1.00D+00 RLast= 1.30D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00341 0.01457 0.03615 0.04170 Eigenvalues --- 0.04442 0.05396 0.05440 0.05537 0.05600 Eigenvalues --- 0.07564 0.07953 0.11102 0.12870 0.12975 Eigenvalues --- 0.15246 0.15463 0.15796 0.16254 0.16992 Eigenvalues --- 0.22269 0.22679 0.28484 0.29542 0.32916 Eigenvalues --- 0.33384 0.33543 0.33767 0.33864 0.33939 Eigenvalues --- 0.34367 0.34629 0.34764 0.34894 0.35559 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86040044D-07 EMin= 3.11413570D-03 Quartic linear search produced a step of 0.01589. Iteration 1 RMS(Cart)= 0.00065213 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89743 0.00002 0.00000 0.00008 0.00007 2.89751 R2 2.07122 0.00004 0.00000 0.00008 0.00008 2.07130 R3 2.06985 0.00001 0.00000 0.00001 0.00001 2.06986 R4 2.07469 -0.00006 0.00000 -0.00015 -0.00015 2.07454 R5 2.90752 0.00005 -0.00003 0.00028 0.00024 2.90776 R6 2.07880 -0.00003 0.00000 -0.00008 -0.00008 2.07872 R7 2.07563 -0.00007 0.00001 -0.00023 -0.00022 2.07541 R8 2.89722 -0.00003 0.00000 -0.00011 -0.00011 2.89711 R9 2.07867 -0.00001 0.00000 -0.00001 -0.00001 2.07866 R10 2.07539 0.00003 0.00000 0.00006 0.00006 2.07545 R11 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R12 2.06982 0.00002 0.00000 0.00002 0.00002 2.06984 R13 2.07456 -0.00002 0.00000 -0.00004 -0.00004 2.07452 A1 1.93563 0.00004 0.00001 0.00023 0.00024 1.93587 A2 1.95224 -0.00007 0.00002 -0.00045 -0.00043 1.95181 A3 1.94321 -0.00004 -0.00002 -0.00022 -0.00024 1.94298 A4 1.87469 0.00002 -0.00001 0.00026 0.00025 1.87494 A5 1.87699 0.00000 0.00000 -0.00001 0.00000 1.87699 A6 1.87762 0.00005 -0.00001 0.00021 0.00021 1.87782 A7 2.00405 0.00004 -0.00003 0.00013 0.00010 2.00415 A8 1.89840 0.00056 -0.00032 -0.00013 -0.00046 1.89794 A9 1.90856 -0.00060 0.00035 -0.00019 0.00016 1.90872 A10 1.90094 0.00000 0.00003 0.00006 0.00008 1.90102 A11 1.89633 -0.00001 -0.00002 -0.00015 -0.00017 1.89616 A12 1.84932 0.00002 0.00000 0.00030 0.00030 1.84963 A13 2.00446 -0.00007 -0.00003 -0.00027 -0.00030 2.00415 A14 1.90093 0.00000 0.00003 -0.00023 -0.00020 1.90073 A15 1.89614 0.00005 -0.00003 0.00023 0.00020 1.89634 A16 1.89818 0.00061 -0.00033 0.00002 -0.00030 1.89788 A17 1.90837 -0.00057 0.00035 0.00015 0.00050 1.90887 A18 1.84951 -0.00001 0.00001 0.00014 0.00014 1.84965 A19 1.93579 -0.00003 0.00002 -0.00012 -0.00010 1.93569 A20 1.95157 -0.00001 0.00001 -0.00013 -0.00012 1.95145 A21 1.94282 0.00003 -0.00003 0.00026 0.00023 1.94305 A22 1.87494 0.00003 -0.00001 0.00024 0.00023 1.87516 A23 1.87715 0.00000 0.00001 -0.00007 -0.00006 1.87709 A24 1.87818 -0.00002 0.00000 -0.00018 -0.00017 1.87801 D1 3.06823 -0.00030 0.00021 0.00055 0.00076 3.06899 D2 -1.08029 0.00015 -0.00003 0.00061 0.00058 -1.07971 D3 0.93183 0.00015 -0.00001 0.00079 0.00078 0.93261 D4 -1.12251 -0.00028 0.00022 0.00073 0.00095 -1.12155 D5 1.01215 0.00016 -0.00002 0.00080 0.00078 1.01293 D6 3.02427 0.00016 0.00000 0.00098 0.00098 3.02525 D7 0.97889 -0.00030 0.00021 0.00054 0.00076 0.97965 D8 3.11355 0.00014 -0.00003 0.00061 0.00059 3.11413 D9 -1.15752 0.00015 -0.00001 0.00079 0.00078 -1.15673 D10 0.94247 0.00151 0.00000 0.00000 0.00000 0.94248 D11 -1.19079 0.00076 0.00042 0.00034 0.00076 -1.19003 D12 3.08537 0.00075 0.00041 0.00018 0.00059 3.08596 D13 -1.19081 0.00076 0.00043 0.00004 0.00047 -1.19034 D14 2.95911 0.00002 0.00085 0.00038 0.00123 2.96034 D15 0.95209 0.00000 0.00084 0.00022 0.00106 0.95315 D16 3.08547 0.00074 0.00042 -0.00027 0.00015 3.08563 D17 0.95221 0.00000 0.00084 0.00007 0.00091 0.95312 D18 -1.05482 -0.00001 0.00083 -0.00009 0.00075 -1.05407 D19 3.07066 -0.00028 0.00016 0.00096 0.00113 3.07179 D20 -1.12010 -0.00027 0.00017 0.00110 0.00127 -1.11883 D21 0.98128 -0.00028 0.00017 0.00096 0.00112 0.98240 D22 -1.07777 0.00013 -0.00007 0.00049 0.00043 -1.07734 D23 1.01465 0.00014 -0.00006 0.00062 0.00056 1.01522 D24 3.11603 0.00013 -0.00007 0.00048 0.00042 3.11645 D25 0.93435 0.00015 -0.00004 0.00074 0.00070 0.93505 D26 3.02677 0.00016 -0.00004 0.00088 0.00084 3.02761 D27 -1.15503 0.00015 -0.00004 0.00074 0.00069 -1.15434 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.933028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167226 -0.283467 -0.065842 2 6 0 0.142947 0.180308 1.362339 3 6 0 1.551181 -0.179849 1.867144 4 6 0 2.697857 0.283315 0.961073 5 1 0 3.670022 0.057144 1.413976 6 1 0 2.668534 -0.209673 -0.016584 7 1 0 2.657332 1.366609 0.787958 8 1 0 1.617179 -1.270849 1.990931 9 1 0 1.684502 0.246839 2.870332 10 1 0 0.013087 1.271320 1.415755 11 1 0 -0.597171 -0.246346 2.052533 12 1 0 -1.206512 -0.059889 -0.332855 13 1 0 0.474492 0.210955 -0.803052 14 1 0 -0.023414 -1.366417 -0.174002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533295 0.000000 3 C 2.588453 1.538721 0.000000 4 C 3.095884 2.588280 1.533086 0.000000 5 H 4.126785 3.529603 2.179683 1.096075 0.000000 6 H 2.837148 2.903809 2.190388 1.095314 1.766543 7 H 3.380806 2.838900 2.186263 1.097787 1.769786 8 H 2.896436 2.162023 1.099981 2.154971 2.512092 9 H 3.511586 2.157513 1.098282 2.161825 2.469665 10 H 2.155227 1.100011 2.162262 2.896701 3.853233 11 H 2.161884 1.098260 2.157361 3.511273 4.325367 12 H 1.096084 2.180004 3.529767 4.127486 5.181284 13 H 1.095324 2.190840 2.905501 2.839142 3.892337 14 H 1.097799 2.186408 2.837881 3.378658 4.264935 6 7 8 9 10 6 H 0.000000 7 H 1.769768 0.000000 8 H 2.502311 3.079813 0.000000 9 H 3.083992 2.556670 1.755351 0.000000 10 H 3.361002 2.719419 3.060484 2.441103 0.000000 11 H 3.866189 3.846110 2.440645 2.473471 1.755338 12 H 3.890816 4.268537 3.852226 4.325789 2.513399 13 H 2.368392 2.937965 3.362711 3.867708 2.502073 14 H 2.934181 3.947302 2.718017 3.845457 3.079986 11 12 13 14 11 H 0.000000 12 H 2.469036 0.000000 13 H 3.084146 1.766413 0.000000 14 H 2.557580 1.769738 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7957279 4.8724420 4.0316143 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0981902467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000008 -0.000156 0.000065 Rot= 1.000000 0.000017 0.000002 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456270364 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604263 -0.001496180 0.000587504 2 6 0.000881877 0.002740884 -0.000484244 3 6 -0.000353142 -0.002733169 -0.000959424 4 6 0.000084560 0.001480684 0.000857499 5 1 -0.000002345 -0.000005670 -0.000007055 6 1 -0.000006336 -0.000000067 -0.000007007 7 1 0.000002344 -0.000002368 -0.000002755 8 1 -0.000000264 -0.000003235 -0.000005707 9 1 0.000006751 -0.000004381 -0.000001139 10 1 0.000005726 -0.000001780 0.000002546 11 1 0.000002842 0.000000349 -0.000000088 12 1 -0.000004098 0.000009620 0.000008891 13 1 -0.000006321 0.000007275 0.000006876 14 1 -0.000007333 0.000008038 0.000004103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740884 RMS 0.000738799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540943 RMS 0.000329780 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-07 DEPred=-1.93D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.34D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00308 0.00341 0.01450 0.03613 0.04171 Eigenvalues --- 0.04404 0.05381 0.05469 0.05538 0.05599 Eigenvalues --- 0.07578 0.07928 0.11140 0.12877 0.12976 Eigenvalues --- 0.15163 0.15291 0.15691 0.16261 0.16991 Eigenvalues --- 0.22466 0.22907 0.28564 0.29399 0.32875 Eigenvalues --- 0.33406 0.33573 0.33756 0.33887 0.33937 Eigenvalues --- 0.34170 0.34645 0.34754 0.34891 0.35616 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21424286D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03056 -0.03056 Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89751 0.00002 0.00000 0.00007 0.00007 2.89758 R2 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R3 2.06986 0.00000 0.00000 -0.00001 -0.00001 2.06985 R4 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07453 R5 2.90776 0.00000 0.00001 -0.00001 0.00000 2.90776 R6 2.07872 0.00000 0.00000 -0.00001 -0.00001 2.07871 R7 2.07541 0.00000 -0.00001 0.00000 -0.00001 2.07540 R8 2.89711 0.00000 0.00000 0.00000 0.00000 2.89711 R9 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 R10 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R11 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R12 2.06984 0.00000 0.00000 0.00000 0.00001 2.06985 R13 2.07452 0.00000 0.00000 0.00001 0.00000 2.07452 A1 1.93587 0.00000 0.00001 -0.00004 -0.00004 1.93583 A2 1.95181 0.00000 -0.00001 -0.00001 -0.00003 1.95178 A3 1.94298 0.00000 -0.00001 -0.00001 -0.00001 1.94296 A4 1.87494 0.00000 0.00001 0.00001 0.00001 1.87495 A5 1.87699 0.00000 0.00000 0.00002 0.00002 1.87701 A6 1.87782 0.00000 0.00001 0.00004 0.00005 1.87787 A7 2.00415 0.00001 0.00000 0.00000 0.00000 2.00415 A8 1.89794 0.00061 -0.00001 -0.00001 -0.00003 1.89792 A9 1.90872 -0.00061 0.00000 -0.00003 -0.00002 1.90870 A10 1.90102 -0.00002 0.00000 0.00000 0.00000 1.90103 A11 1.89616 0.00002 -0.00001 0.00003 0.00002 1.89618 A12 1.84963 0.00000 0.00001 0.00002 0.00003 1.84966 A13 2.00415 0.00001 -0.00001 0.00003 0.00002 2.00418 A14 1.90073 -0.00002 -0.00001 -0.00001 -0.00002 1.90071 A15 1.89634 0.00002 0.00001 0.00000 0.00001 1.89635 A16 1.89788 0.00061 -0.00001 -0.00001 -0.00002 1.89786 A17 1.90887 -0.00061 0.00002 -0.00002 0.00000 1.90887 A18 1.84965 0.00000 0.00000 0.00000 0.00001 1.84966 A19 1.93569 0.00000 0.00000 0.00000 0.00000 1.93569 A20 1.95145 0.00000 0.00000 -0.00001 -0.00002 1.95143 A21 1.94305 0.00000 0.00001 0.00000 0.00000 1.94305 A22 1.87516 0.00000 0.00001 0.00002 0.00003 1.87519 A23 1.87709 0.00000 0.00000 0.00001 0.00001 1.87709 A24 1.87801 0.00000 -0.00001 -0.00002 -0.00002 1.87799 D1 3.06899 -0.00029 0.00002 -0.00001 0.00002 3.06901 D2 -1.07971 0.00015 0.00002 -0.00002 0.00000 -1.07971 D3 0.93261 0.00015 0.00002 -0.00001 0.00001 0.93262 D4 -1.12155 -0.00029 0.00003 -0.00004 -0.00001 -1.12156 D5 1.01293 0.00014 0.00002 -0.00005 -0.00003 1.01291 D6 3.02525 0.00015 0.00003 -0.00004 -0.00001 3.02524 D7 0.97965 -0.00029 0.00002 0.00000 0.00003 0.97968 D8 3.11413 0.00015 0.00002 -0.00001 0.00001 3.11414 D9 -1.15673 0.00015 0.00002 0.00000 0.00002 -1.15671 D10 0.94248 0.00154 0.00000 0.00000 0.00000 0.94248 D11 -1.19003 0.00076 0.00002 0.00000 0.00002 -1.19001 D12 3.08596 0.00076 0.00002 0.00000 0.00002 3.08598 D13 -1.19034 0.00076 0.00001 0.00002 0.00004 -1.19030 D14 2.96034 -0.00002 0.00004 0.00002 0.00006 2.96039 D15 0.95315 -0.00002 0.00003 0.00002 0.00005 0.95320 D16 3.08563 0.00076 0.00000 -0.00002 -0.00002 3.08561 D17 0.95312 -0.00002 0.00003 -0.00002 0.00000 0.95312 D18 -1.05407 -0.00002 0.00002 -0.00002 0.00000 -1.05407 D19 3.07179 -0.00029 0.00003 0.00009 0.00012 3.07192 D20 -1.11883 -0.00029 0.00004 0.00011 0.00015 -1.11868 D21 0.98240 -0.00029 0.00003 0.00008 0.00012 0.98252 D22 -1.07734 0.00015 0.00001 0.00009 0.00010 -1.07724 D23 1.01522 0.00015 0.00002 0.00011 0.00013 1.01535 D24 3.11645 0.00015 0.00001 0.00008 0.00009 3.11655 D25 0.93505 0.00015 0.00002 0.00008 0.00010 0.93515 D26 3.02761 0.00015 0.00003 0.00010 0.00013 3.02774 D27 -1.15434 0.00015 0.00002 0.00007 0.00009 -1.15425 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-8.107472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.9172 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8305 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3244 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4262 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5436 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8294 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.7442 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 109.3618 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 108.9207 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6418 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9758 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8295 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9039 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6523 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7403 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 109.3702 -DE/DX = -0.0006 ! ! A18 A(8,3,9) 105.9774 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9069 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8097 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3283 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.439 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5492 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.602 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 175.8404 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -61.8628 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 53.4345 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -64.2601 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 58.0367 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 173.3341 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 56.1298 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) 178.4267 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -66.276 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 53.9999 -DE/DX = 0.0015 ! ! D11 D(1,2,3,8) -68.1838 -DE/DX = 0.0008 ! ! D12 D(1,2,3,9) 176.8126 -DE/DX = 0.0008 ! ! D13 D(10,2,3,4) -68.2015 -DE/DX = 0.0008 ! ! D14 D(10,2,3,8) 169.6148 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 54.6112 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 176.7934 -DE/DX = 0.0008 ! ! D17 D(11,2,3,8) 54.6098 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -60.3939 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.0008 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -64.1045 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 56.2874 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -61.7271 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 58.1677 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) 178.5595 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 53.5746 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 173.4693 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -66.1388 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901010 RMS(Int)= 0.00637518 Iteration 2 RMS(Cart)= 0.00004368 RMS(Int)= 0.00637510 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637510 Iteration 1 RMS(Cart)= 0.00593429 RMS(Int)= 0.00419993 Iteration 2 RMS(Cart)= 0.00390897 RMS(Int)= 0.00464805 Iteration 3 RMS(Cart)= 0.00257501 RMS(Int)= 0.00534319 Iteration 4 RMS(Cart)= 0.00169636 RMS(Int)= 0.00591662 Iteration 5 RMS(Cart)= 0.00111758 RMS(Int)= 0.00633063 Iteration 6 RMS(Cart)= 0.00073629 RMS(Int)= 0.00661603 Iteration 7 RMS(Cart)= 0.00048510 RMS(Int)= 0.00680884 Iteration 8 RMS(Cart)= 0.00031961 RMS(Int)= 0.00693776 Iteration 9 RMS(Cart)= 0.00021058 RMS(Int)= 0.00702347 Iteration 10 RMS(Cart)= 0.00013874 RMS(Int)= 0.00708026 Iteration 11 RMS(Cart)= 0.00009141 RMS(Int)= 0.00711782 Iteration 12 RMS(Cart)= 0.00006023 RMS(Int)= 0.00714262 Iteration 13 RMS(Cart)= 0.00003968 RMS(Int)= 0.00715899 Iteration 14 RMS(Cart)= 0.00002615 RMS(Int)= 0.00716978 Iteration 15 RMS(Cart)= 0.00001723 RMS(Int)= 0.00717690 Iteration 16 RMS(Cart)= 0.00001135 RMS(Int)= 0.00718159 Iteration 17 RMS(Cart)= 0.00000748 RMS(Int)= 0.00718468 Iteration 18 RMS(Cart)= 0.00000493 RMS(Int)= 0.00718672 Iteration 19 RMS(Cart)= 0.00000325 RMS(Int)= 0.00718806 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00718895 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00718953 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00718992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182388 -0.297037 -0.064455 2 6 0 0.150389 0.192041 1.350214 3 6 0 1.553140 -0.191565 1.853060 4 6 0 2.708687 0.296865 0.971802 5 1 0 3.676307 0.061643 1.429799 6 1 0 2.691535 -0.171500 -0.018218 7 1 0 2.667311 1.384097 0.825444 8 1 0 1.601960 -1.284118 1.971085 9 1 0 1.693638 0.227782 2.858368 10 1 0 0.037449 1.284608 1.410054 11 1 0 -0.596627 -0.227283 2.037462 12 1 0 -1.221466 -0.064463 -0.324532 13 1 0 0.457701 0.172878 -0.818953 14 1 0 -0.054825 -1.383949 -0.151426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533371 0.000000 3 C 2.588444 1.538739 0.000000 4 C 3.128076 2.588257 1.533124 0.000000 5 H 4.153429 3.529226 2.179702 1.096074 0.000000 6 H 2.877035 2.908985 2.190440 1.095353 1.766602 7 H 3.426211 2.833952 2.186340 1.097819 1.769803 8 H 2.881258 2.161385 1.099994 2.173228 2.531201 9 H 3.512521 2.158106 1.098288 2.143416 2.449365 10 H 2.173500 1.100018 2.161634 2.881530 3.838922 11 H 2.143482 1.098260 2.157957 3.512188 4.325586 12 H 1.096090 2.180035 3.529376 4.154171 5.204013 13 H 1.095355 2.190912 2.910749 2.879082 3.927936 14 H 1.097822 2.186499 2.832895 3.423999 4.302482 6 7 8 9 10 6 H 0.000000 7 H 1.769812 0.000000 8 H 2.526345 3.093031 0.000000 9 H 3.070826 2.533354 1.755426 0.000000 10 H 3.347295 2.695894 3.059544 2.440790 0.000000 11 H 3.878266 3.836512 2.440306 2.475133 1.755422 12 H 3.926431 4.306200 3.837857 4.325978 2.532518 13 H 2.397872 3.008899 3.349101 3.879852 2.526070 14 H 3.005041 4.003296 2.694430 3.835838 3.093207 11 12 13 14 11 H 0.000000 12 H 2.448662 0.000000 13 H 3.070968 1.766461 0.000000 14 H 2.534296 1.769762 1.769741 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9633166 4.7976103 4.0146502 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9666381953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001415 -0.002772 -0.003921 Rot= 1.000000 0.000186 0.000001 -0.000513 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456323911 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597547 0.001080277 -0.000500184 2 6 -0.000357173 -0.000692341 0.001037017 3 6 -0.000332616 0.000690938 0.001009986 4 6 -0.000157634 -0.001072019 -0.000802965 5 1 0.000005088 -0.000057104 -0.000071286 6 1 0.000257227 0.000143733 -0.000376205 7 1 -0.000367959 -0.000197435 0.000276309 8 1 0.001485241 0.000340630 -0.001215799 9 1 -0.001539791 -0.000770960 0.000924057 10 1 -0.000377727 -0.000339463 -0.001868854 11 1 0.000604569 0.000769442 0.001701380 12 1 0.000033550 0.000059752 -0.000043942 13 1 0.000058476 -0.000147318 -0.000497314 14 1 0.000091202 0.000191869 0.000427800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868854 RMS 0.000741624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642601 RMS 0.000611533 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00308 0.00341 0.01451 0.03625 0.04169 Eigenvalues --- 0.04396 0.05382 0.05469 0.05539 0.05599 Eigenvalues --- 0.07573 0.07918 0.11141 0.12888 0.12970 Eigenvalues --- 0.15166 0.15293 0.15683 0.16263 0.16992 Eigenvalues --- 0.22486 0.23017 0.28572 0.29399 0.32862 Eigenvalues --- 0.33408 0.33570 0.33755 0.33888 0.33939 Eigenvalues --- 0.34171 0.34648 0.34750 0.34889 0.35607 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61137708D-04 EMin= 3.08336934D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01541367 RMS(Int)= 0.00018016 Iteration 2 RMS(Cart)= 0.00019339 RMS(Int)= 0.00005120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005120 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 0.00003 0.00000 0.00104 0.00104 2.89869 R2 2.07131 -0.00001 0.00000 0.00000 0.00000 2.07131 R3 2.06992 0.00032 0.00000 0.00008 0.00008 2.07000 R4 2.07458 -0.00021 0.00000 -0.00025 -0.00025 2.07433 R5 2.90780 -0.00045 0.00000 -0.00164 -0.00164 2.90615 R6 2.07873 -0.00040 0.00000 -0.00026 -0.00026 2.07848 R7 2.07541 0.00036 0.00000 0.00024 0.00024 2.07565 R8 2.89718 -0.00002 0.00000 -0.00003 -0.00003 2.89716 R9 2.07869 -0.00041 0.00000 -0.00017 -0.00017 2.07852 R10 2.07546 0.00036 0.00000 0.00024 0.00024 2.07570 R11 2.07128 -0.00001 0.00000 -0.00017 -0.00017 2.07112 R12 2.06992 0.00027 0.00000 0.00023 0.00023 2.07015 R13 2.07458 -0.00022 0.00000 -0.00010 -0.00010 2.07448 A1 1.93581 0.00006 0.00000 0.00019 0.00019 1.93601 A2 1.95179 0.00071 0.00000 0.00083 0.00083 1.95261 A3 1.94299 -0.00076 0.00000 -0.00158 -0.00158 1.94141 A4 1.87497 -0.00024 0.00000 -0.00040 -0.00040 1.87457 A5 1.87699 0.00025 0.00000 0.00053 0.00053 1.87752 A6 1.87787 -0.00001 0.00000 0.00047 0.00047 1.87834 A7 2.00404 -0.00075 0.00000 -0.00166 -0.00175 2.00229 A8 1.92272 -0.00118 0.00000 -0.02079 -0.02077 1.90194 A9 1.88381 0.00163 0.00000 0.02149 0.02153 1.90534 A10 1.90015 0.00129 0.00000 0.00188 0.00175 1.90189 A11 1.89694 -0.00083 0.00000 -0.00101 -0.00110 1.89584 A12 1.84975 -0.00012 0.00000 0.00066 0.00079 1.85053 A13 2.00407 -0.00079 0.00000 -0.00139 -0.00148 2.00259 A14 1.89984 0.00131 0.00000 0.00183 0.00170 1.90153 A15 1.89711 -0.00083 0.00000 -0.00149 -0.00158 1.89553 A16 1.92266 -0.00117 0.00000 -0.02047 -0.02045 1.90221 A17 1.88398 0.00164 0.00000 0.02168 0.02172 1.90570 A18 1.84975 -0.00012 0.00000 0.00036 0.00048 1.85022 A19 1.93567 0.00007 0.00000 0.00102 0.00102 1.93670 A20 1.95143 0.00068 0.00000 0.00052 0.00052 1.95195 A21 1.94307 -0.00079 0.00000 -0.00189 -0.00189 1.94118 A22 1.87521 -0.00024 0.00000 0.00001 0.00000 1.87521 A23 1.87708 0.00026 0.00000 0.00055 0.00055 1.87763 A24 1.87799 0.00002 0.00000 -0.00018 -0.00018 1.87781 D1 3.05703 -0.00027 0.00000 0.01522 0.01521 3.07224 D2 -1.07362 -0.00006 0.00000 -0.00003 0.00005 -1.07357 D3 0.93851 0.00009 0.00000 0.00173 0.00166 0.94018 D4 -1.13353 -0.00007 0.00000 0.01540 0.01539 -1.11815 D5 1.01900 0.00015 0.00000 0.00015 0.00023 1.01922 D6 3.03113 0.00030 0.00000 0.00190 0.00184 3.03297 D7 0.96772 -0.00012 0.00000 0.01547 0.01546 0.98317 D8 3.12025 0.00009 0.00000 0.00022 0.00029 3.12055 D9 -1.15080 0.00024 0.00000 0.00197 0.00191 -1.14889 D10 1.00531 -0.00096 0.00000 0.00000 0.00000 1.00531 D11 -1.15894 0.00012 0.00000 0.02655 0.02656 -1.13238 D12 3.11701 0.00001 0.00000 0.02595 0.02594 -3.14024 D13 -1.15923 0.00012 0.00000 0.02713 0.02714 -1.13209 D14 2.95971 0.00120 0.00000 0.05367 0.05370 3.01341 D15 0.95247 0.00110 0.00000 0.05308 0.05308 1.00555 D16 3.11664 0.00002 0.00000 0.02588 0.02587 -3.14068 D17 0.95240 0.00110 0.00000 0.05243 0.05243 1.00483 D18 -1.05484 0.00099 0.00000 0.05183 0.05181 -1.00303 D19 3.05994 -0.00028 0.00000 0.01442 0.01441 3.07435 D20 -1.13066 -0.00008 0.00000 0.01548 0.01546 -1.11519 D21 0.97056 -0.00014 0.00000 0.01429 0.01428 0.98484 D22 -1.07115 -0.00006 0.00000 -0.00045 -0.00037 -1.07152 D23 1.02144 0.00014 0.00000 0.00061 0.00068 1.02212 D24 3.12265 0.00008 0.00000 -0.00058 -0.00050 3.12215 D25 0.94105 0.00009 0.00000 0.00122 0.00115 0.94220 D26 3.03364 0.00030 0.00000 0.00227 0.00221 3.03585 D27 -1.14833 0.00023 0.00000 0.00109 0.00103 -1.14730 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.047405 0.001800 NO RMS Displacement 0.015436 0.001200 NO Predicted change in Energy=-1.837320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179940 -0.301885 -0.062097 2 6 0 0.149580 0.190198 1.352887 3 6 0 1.552422 -0.189776 1.855579 4 6 0 2.705311 0.301526 0.972463 5 1 0 3.674803 0.057010 1.421332 6 1 0 2.679632 -0.155533 -0.022777 7 1 0 2.667114 1.390425 0.838546 8 1 0 1.614202 -1.283980 1.948804 9 1 0 1.680564 0.208514 2.871186 10 1 0 0.042489 1.284384 1.384968 11 1 0 -0.594674 -0.208095 2.055672 12 1 0 -1.214680 -0.059032 -0.329951 13 1 0 0.469778 0.156762 -0.815362 14 1 0 -0.063791 -1.390518 -0.141546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533920 0.000000 3 C 2.586722 1.537871 0.000000 4 C 3.123954 2.586286 1.533109 0.000000 5 H 4.145891 3.528402 2.180361 1.095987 0.000000 6 H 2.863585 2.900542 2.190889 1.095474 1.766632 7 H 3.432315 2.836030 2.184932 1.097768 1.770048 8 H 2.868306 2.161813 1.099905 2.158145 2.514470 9 H 3.510859 2.156265 1.098414 2.159608 2.470227 10 H 2.158639 1.099883 2.162065 2.868239 3.834251 11 H 2.160034 1.098389 2.156478 3.510407 4.324477 12 H 1.096089 2.180657 3.528526 4.146397 5.194950 13 H 1.095398 2.192019 2.902781 2.866161 3.909596 14 H 1.097690 2.185754 2.835919 3.431028 4.302908 6 7 8 9 10 6 H 0.000000 7 H 1.769751 0.000000 8 H 2.509117 3.081191 0.000000 9 H 3.083130 2.549867 1.755771 0.000000 10 H 3.318077 2.682998 3.063445 2.459599 0.000000 11 H 3.878633 3.830917 2.459285 2.452617 1.755937 12 H 3.907600 4.305187 3.833510 4.324500 2.515192 13 H 2.368370 3.014236 3.320551 3.880633 2.509095 14 H 3.010925 4.018963 2.682643 3.830957 3.081662 11 12 13 14 11 H 0.000000 12 H 2.469378 0.000000 13 H 3.083669 1.766236 0.000000 14 H 2.551024 1.769999 1.769972 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9426351 4.8099180 4.0221171 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0178214320 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000644 -0.003594 0.002244 Rot= 1.000000 0.000231 0.000009 -0.000658 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456509238 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437510 -0.000810182 0.000729784 2 6 0.000560813 0.001662928 -0.000633425 3 6 -0.000180265 -0.001800806 -0.000545275 4 6 -0.000104572 0.001012056 0.000496670 5 1 0.000038812 -0.000024468 -0.000001792 6 1 0.000026776 -0.000000998 0.000007609 7 1 0.000013491 -0.000033993 0.000017257 8 1 0.000052634 0.000001557 -0.000022351 9 1 -0.000001125 -0.000049615 0.000018880 10 1 -0.000045734 0.000015874 -0.000019308 11 1 0.000027974 0.000054305 0.000033316 12 1 -0.000002780 -0.000014330 -0.000027184 13 1 0.000049321 -0.000017548 -0.000041613 14 1 0.000002167 0.000005220 -0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800806 RMS 0.000481561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998805 RMS 0.000218333 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.84D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9239D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00341 0.01455 0.03622 0.04170 Eigenvalues --- 0.04406 0.05387 0.05466 0.05538 0.05599 Eigenvalues --- 0.07576 0.07916 0.11115 0.12871 0.12976 Eigenvalues --- 0.15163 0.15206 0.15694 0.16272 0.16992 Eigenvalues --- 0.22464 0.22874 0.28584 0.29428 0.32860 Eigenvalues --- 0.33398 0.33576 0.33759 0.33893 0.33940 Eigenvalues --- 0.34169 0.34646 0.34749 0.34889 0.35550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.97287875D-07 EMin= 3.08012789D-03 Quartic linear search produced a step of 0.02633. Iteration 1 RMS(Cart)= 0.00101013 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89869 -0.00023 0.00003 -0.00083 -0.00081 2.89788 R2 2.07131 0.00000 0.00000 -0.00002 -0.00002 2.07129 R3 2.07000 0.00005 0.00000 0.00013 0.00014 2.07014 R4 2.07433 0.00000 -0.00001 0.00002 0.00002 2.07435 R5 2.90615 0.00006 -0.00004 0.00039 0.00035 2.90650 R6 2.07848 0.00002 -0.00001 0.00010 0.00010 2.07857 R7 2.07565 -0.00002 0.00001 -0.00006 -0.00005 2.07560 R8 2.89716 -0.00002 0.00000 -0.00004 -0.00004 2.89712 R9 2.07852 0.00000 0.00000 0.00002 0.00002 2.07853 R10 2.07570 0.00000 0.00001 -0.00004 -0.00004 2.07566 R11 2.07112 0.00004 0.00000 0.00012 0.00011 2.07123 R12 2.07015 -0.00001 0.00001 -0.00007 -0.00007 2.07008 R13 2.07448 -0.00003 0.00000 -0.00010 -0.00011 2.07437 A1 1.93601 0.00006 0.00001 0.00050 0.00051 1.93651 A2 1.95261 0.00001 0.00002 0.00004 0.00006 1.95267 A3 1.94141 -0.00001 -0.00004 0.00002 -0.00002 1.94139 A4 1.87457 -0.00002 -0.00001 0.00002 0.00001 1.87458 A5 1.87752 -0.00002 0.00001 -0.00016 -0.00014 1.87738 A6 1.87834 -0.00003 0.00001 -0.00046 -0.00045 1.87789 A7 2.00229 -0.00005 -0.00005 -0.00001 -0.00006 2.00223 A8 1.90194 0.00039 -0.00055 0.00016 -0.00038 1.90156 A9 1.90534 -0.00036 0.00057 0.00009 0.00066 1.90600 A10 1.90189 0.00004 0.00005 0.00009 0.00013 1.90202 A11 1.89584 0.00001 -0.00003 0.00005 0.00002 1.89587 A12 1.85053 -0.00003 0.00002 -0.00043 -0.00041 1.85013 A13 2.00259 -0.00016 -0.00004 -0.00050 -0.00054 2.00205 A14 1.90153 0.00006 0.00004 0.00015 0.00020 1.90173 A15 1.89553 0.00006 -0.00004 0.00041 0.00037 1.89590 A16 1.90221 0.00041 -0.00054 0.00004 -0.00050 1.90171 A17 1.90570 -0.00034 0.00057 0.00000 0.00058 1.90627 A18 1.85022 -0.00003 0.00001 -0.00008 -0.00006 1.85016 A19 1.93670 -0.00001 0.00003 -0.00014 -0.00011 1.93658 A20 1.95195 0.00003 0.00001 0.00017 0.00018 1.95213 A21 1.94118 0.00000 -0.00005 0.00017 0.00012 1.94130 A22 1.87521 -0.00002 0.00000 -0.00028 -0.00028 1.87493 A23 1.87763 0.00000 0.00001 -0.00010 -0.00008 1.87755 A24 1.87781 0.00000 0.00000 0.00017 0.00016 1.87797 D1 3.07224 -0.00020 0.00040 0.00144 0.00184 3.07408 D2 -1.07357 0.00011 0.00000 0.00168 0.00168 -1.07189 D3 0.94018 0.00009 0.00004 0.00131 0.00135 0.94152 D4 -1.11815 -0.00017 0.00041 0.00184 0.00224 -1.11591 D5 1.01922 0.00013 0.00001 0.00207 0.00208 1.02130 D6 3.03297 0.00012 0.00005 0.00170 0.00175 3.03472 D7 0.98317 -0.00021 0.00041 0.00129 0.00170 0.98487 D8 3.12055 0.00010 0.00001 0.00153 0.00154 3.12208 D9 -1.14889 0.00009 0.00005 0.00116 0.00120 -1.14769 D10 1.00531 0.00100 0.00000 0.00000 0.00000 1.00531 D11 -1.13238 0.00052 0.00070 0.00018 0.00088 -1.13149 D12 -3.14024 0.00049 0.00068 -0.00003 0.00066 -3.13958 D13 -1.13209 0.00050 0.00071 -0.00027 0.00044 -1.13165 D14 3.01341 0.00003 0.00141 -0.00009 0.00132 3.01474 D15 1.00555 0.00000 0.00140 -0.00030 0.00110 1.00665 D16 -3.14068 0.00051 0.00068 0.00016 0.00084 -3.13983 D17 1.00483 0.00003 0.00138 0.00034 0.00172 1.00655 D18 -1.00303 0.00001 0.00136 0.00013 0.00150 -1.00154 D19 3.07435 -0.00019 0.00038 0.00045 0.00083 3.07518 D20 -1.11519 -0.00020 0.00041 0.00011 0.00052 -1.11468 D21 0.98484 -0.00018 0.00038 0.00055 0.00093 0.98577 D22 -1.07152 0.00010 -0.00001 0.00033 0.00033 -1.07120 D23 1.02212 0.00009 0.00002 -0.00001 0.00001 1.02213 D24 3.12215 0.00011 -0.00001 0.00044 0.00042 3.12258 D25 0.94220 0.00010 0.00003 0.00026 0.00029 0.94249 D26 3.03585 0.00009 0.00006 -0.00008 -0.00002 3.03582 D27 -1.14730 0.00011 0.00003 0.00036 0.00039 -1.14692 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-4.255178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179714 -0.301979 -0.061728 2 6 0 0.149455 0.190027 1.352902 3 6 0 1.552460 -0.189848 1.855781 4 6 0 2.704820 0.301923 0.972270 5 1 0 3.674568 0.056961 1.420486 6 1 0 2.678820 -0.154603 -0.023167 7 1 0 2.666801 1.390864 0.839106 8 1 0 1.614846 -1.284094 1.948204 9 1 0 1.680586 0.207706 2.871657 10 1 0 0.042268 1.284269 1.384503 11 1 0 -0.594784 -0.207588 2.056044 12 1 0 -1.213794 -0.057849 -0.330930 13 1 0 0.471551 0.155030 -0.814755 14 1 0 -0.065073 -1.390819 -0.140667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533493 0.000000 3 C 2.586473 1.538056 0.000000 4 C 3.123201 2.585980 1.533090 0.000000 5 H 4.145032 3.528271 2.180307 1.096046 0.000000 6 H 2.862591 2.900004 2.190976 1.095439 1.766468 7 H 3.432182 2.836024 2.184957 1.097712 1.769998 8 H 2.867895 2.162126 1.099913 2.157763 2.513836 9 H 3.510732 2.156685 1.098394 2.160000 2.470745 10 H 2.158018 1.099934 2.162362 2.867773 3.834212 11 H 2.160127 1.098361 2.156636 3.510207 4.324499 12 H 1.096080 2.180638 3.528639 4.145274 5.193912 13 H 1.095470 2.191736 2.901563 2.864005 3.907075 14 H 1.097700 2.185370 2.836291 3.431663 4.303276 6 7 8 9 10 6 H 0.000000 7 H 1.769782 0.000000 8 H 2.508804 3.080927 0.000000 9 H 3.083463 2.550244 1.755721 0.000000 10 H 3.317122 2.682722 3.063863 2.460630 0.000000 11 H 3.878455 3.830656 2.460277 2.452551 1.755688 12 H 3.905960 4.304274 3.833972 4.324872 2.514296 13 H 2.365274 3.013580 3.318455 3.879970 2.509223 14 H 3.011808 4.020057 2.682704 3.831018 3.081195 11 12 13 14 11 H 0.000000 12 H 2.470473 0.000000 13 H 3.083837 1.766293 0.000000 14 H 2.550719 1.769906 1.769749 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9419270 4.8113866 4.0231822 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0257560454 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000158 -0.000145 0.000173 Rot= 1.000000 -0.000007 -0.000016 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456509708 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426811 -0.000957923 0.000518367 2 6 0.000638415 0.001807612 -0.000420725 3 6 -0.000249767 -0.001830892 -0.000683654 4 6 0.000018953 0.001003436 0.000600256 5 1 0.000017393 -0.000006309 -0.000007749 6 1 -0.000000026 -0.000004705 -0.000002928 7 1 0.000004809 -0.000002141 0.000000934 8 1 -0.000001004 -0.000000533 -0.000005190 9 1 0.000007643 -0.000008513 -0.000002925 10 1 0.000006992 0.000003366 0.000015649 11 1 0.000000086 0.000003049 0.000008734 12 1 -0.000010034 0.000002582 -0.000003863 13 1 0.000000427 -0.000001849 -0.000005405 14 1 -0.000007074 -0.000007178 -0.000011501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830892 RMS 0.000499319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054756 RMS 0.000225851 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.70D-07 DEPred=-4.26D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.56D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00307 0.00333 0.01468 0.03628 0.04166 Eigenvalues --- 0.04393 0.05296 0.05442 0.05536 0.05598 Eigenvalues --- 0.07576 0.07893 0.11261 0.12894 0.12948 Eigenvalues --- 0.14723 0.15406 0.15703 0.16201 0.16993 Eigenvalues --- 0.22375 0.22742 0.28682 0.28943 0.32428 Eigenvalues --- 0.33360 0.33531 0.33785 0.33879 0.33945 Eigenvalues --- 0.34239 0.34620 0.34755 0.34863 0.34979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12606202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12059 -0.12059 Iteration 1 RMS(Cart)= 0.00023542 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 -0.00004 -0.00010 -0.00007 -0.00017 2.89771 R2 2.07129 0.00001 0.00000 0.00002 0.00002 2.07131 R3 2.07014 0.00001 0.00002 0.00001 0.00002 2.07016 R4 2.07435 0.00001 0.00000 0.00004 0.00004 2.07440 R5 2.90650 -0.00001 0.00004 -0.00006 -0.00002 2.90648 R6 2.07857 0.00000 0.00001 0.00000 0.00002 2.07859 R7 2.07560 0.00000 -0.00001 0.00002 0.00002 2.07562 R8 2.89712 0.00000 0.00000 0.00000 0.00000 2.89712 R9 2.07853 0.00000 0.00000 -0.00001 -0.00001 2.07853 R10 2.07566 0.00000 0.00000 -0.00001 -0.00001 2.07565 R11 2.07123 0.00001 0.00001 0.00004 0.00005 2.07127 R12 2.07008 0.00000 -0.00001 0.00000 -0.00001 2.07007 R13 2.07437 0.00000 -0.00001 0.00001 -0.00001 2.07437 A1 1.93651 0.00001 0.00006 0.00007 0.00013 1.93664 A2 1.95267 0.00000 0.00001 0.00003 0.00004 1.95270 A3 1.94139 0.00001 0.00000 0.00007 0.00007 1.94146 A4 1.87458 -0.00001 0.00000 -0.00003 -0.00003 1.87455 A5 1.87738 -0.00001 -0.00002 -0.00006 -0.00008 1.87730 A6 1.87789 -0.00001 -0.00005 -0.00009 -0.00014 1.87775 A7 2.00223 0.00000 -0.00001 0.00001 0.00001 2.00224 A8 1.90156 0.00043 -0.00005 0.00010 0.00005 1.90161 A9 1.90600 -0.00042 0.00008 -0.00003 0.00005 1.90605 A10 1.90202 -0.00002 0.00002 -0.00011 -0.00009 1.90193 A11 1.89587 0.00002 0.00000 0.00004 0.00005 1.89591 A12 1.85013 0.00000 -0.00005 -0.00002 -0.00007 1.85006 A13 2.00205 -0.00002 -0.00006 -0.00004 -0.00011 2.00194 A14 1.90173 -0.00001 0.00002 0.00000 0.00003 1.90175 A15 1.89590 0.00002 0.00004 -0.00001 0.00004 1.89594 A16 1.90171 0.00043 -0.00006 0.00007 0.00001 1.90173 A17 1.90627 -0.00041 0.00007 -0.00004 0.00003 1.90631 A18 1.85016 0.00000 -0.00001 0.00001 0.00001 1.85017 A19 1.93658 0.00001 -0.00001 0.00006 0.00004 1.93663 A20 1.95213 0.00000 0.00002 -0.00001 0.00001 1.95214 A21 1.94130 0.00000 0.00001 -0.00001 0.00000 1.94130 A22 1.87493 0.00000 -0.00003 -0.00003 -0.00007 1.87486 A23 1.87755 0.00000 -0.00001 -0.00003 -0.00004 1.87750 A24 1.87797 0.00000 0.00002 0.00003 0.00005 1.87802 D1 3.07408 -0.00020 0.00022 0.00025 0.00047 3.07455 D2 -1.07189 0.00010 0.00020 0.00019 0.00039 -1.07150 D3 0.94152 0.00010 0.00016 0.00020 0.00037 0.94189 D4 -1.11591 -0.00019 0.00027 0.00028 0.00055 -1.11536 D5 1.02130 0.00010 0.00025 0.00022 0.00047 1.02177 D6 3.03472 0.00010 0.00021 0.00023 0.00044 3.03516 D7 0.98487 -0.00020 0.00020 0.00024 0.00044 0.98531 D8 3.12208 0.00010 0.00019 0.00018 0.00036 3.12245 D9 -1.14769 0.00010 0.00015 0.00019 0.00033 -1.14735 D10 1.00531 0.00105 0.00000 0.00000 0.00000 1.00531 D11 -1.13149 0.00052 0.00011 -0.00007 0.00004 -1.13145 D12 -3.13958 0.00052 0.00008 -0.00008 0.00000 -3.13958 D13 -1.13165 0.00052 0.00005 -0.00005 0.00000 -1.13165 D14 3.01474 -0.00001 0.00016 -0.00012 0.00004 3.01477 D15 1.00665 -0.00002 0.00013 -0.00014 0.00000 1.00665 D16 -3.13983 0.00052 0.00010 0.00001 0.00011 -3.13973 D17 1.00655 -0.00001 0.00021 -0.00006 0.00015 1.00670 D18 -1.00154 -0.00001 0.00018 -0.00008 0.00010 -1.00143 D19 3.07518 -0.00020 0.00010 -0.00029 -0.00019 3.07499 D20 -1.11468 -0.00020 0.00006 -0.00030 -0.00024 -1.11492 D21 0.98577 -0.00020 0.00011 -0.00028 -0.00017 0.98560 D22 -1.07120 0.00010 0.00004 -0.00026 -0.00022 -1.07142 D23 1.02213 0.00010 0.00000 -0.00027 -0.00027 1.02186 D24 3.12258 0.00010 0.00005 -0.00025 -0.00020 3.12238 D25 0.94249 0.00010 0.00003 -0.00022 -0.00019 0.94231 D26 3.03582 0.00010 0.00000 -0.00024 -0.00024 3.03558 D27 -1.14692 0.00010 0.00005 -0.00021 -0.00016 -1.14708 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.876820D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0999 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.096 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.954 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8796 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2336 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4054 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5658 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5953 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7196 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9513 -DE/DX = 0.0004 ! ! A9 A(1,2,11) 109.2056 -DE/DX = -0.0004 ! ! A10 A(3,2,10) 108.978 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6251 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7089 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9609 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.627 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.9601 -DE/DX = 0.0004 ! ! A17 A(4,3,9) 109.2214 -DE/DX = -0.0004 ! ! A18 A(8,3,9) 106.0065 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.958 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8491 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2283 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4255 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5755 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5997 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 176.132 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) -61.415 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 53.9453 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -63.9367 -DE/DX = -0.0002 ! ! D5 D(13,1,2,10) 58.5164 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 173.8766 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 56.4291 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) 178.8821 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -65.7576 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 57.5999 -DE/DX = 0.0011 ! ! D11 D(1,2,3,8) -64.8298 -DE/DX = 0.0005 ! ! D12 D(1,2,3,9) -179.8847 -DE/DX = 0.0005 ! ! D13 D(10,2,3,4) -64.8388 -DE/DX = 0.0005 ! ! D14 D(10,2,3,8) 172.7316 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 57.6767 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -179.8993 -DE/DX = 0.0005 ! ! D17 D(11,2,3,8) 57.6711 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -57.3838 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.1947 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -63.8663 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 56.4804 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -61.3752 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 58.5638 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) 178.9105 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 54.0009 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 173.9399 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -65.7134 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906123 RMS(Int)= 0.00637506 Iteration 2 RMS(Cart)= 0.00004397 RMS(Int)= 0.00637499 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637499 Iteration 1 RMS(Cart)= 0.00596675 RMS(Int)= 0.00419970 Iteration 2 RMS(Cart)= 0.00392979 RMS(Int)= 0.00464782 Iteration 3 RMS(Cart)= 0.00258847 RMS(Int)= 0.00534292 Iteration 4 RMS(Cart)= 0.00170511 RMS(Int)= 0.00591629 Iteration 5 RMS(Cart)= 0.00112328 RMS(Int)= 0.00633024 Iteration 6 RMS(Cart)= 0.00074002 RMS(Int)= 0.00661560 Iteration 7 RMS(Cart)= 0.00048755 RMS(Int)= 0.00680837 Iteration 8 RMS(Cart)= 0.00032121 RMS(Int)= 0.00693727 Iteration 9 RMS(Cart)= 0.00021163 RMS(Int)= 0.00702296 Iteration 10 RMS(Cart)= 0.00013943 RMS(Int)= 0.00707974 Iteration 11 RMS(Cart)= 0.00009187 RMS(Int)= 0.00711729 Iteration 12 RMS(Cart)= 0.00006053 RMS(Int)= 0.00714209 Iteration 13 RMS(Cart)= 0.00003988 RMS(Int)= 0.00715845 Iteration 14 RMS(Cart)= 0.00002628 RMS(Int)= 0.00716924 Iteration 15 RMS(Cart)= 0.00001731 RMS(Int)= 0.00717636 Iteration 16 RMS(Cart)= 0.00001141 RMS(Int)= 0.00718105 Iteration 17 RMS(Cart)= 0.00000752 RMS(Int)= 0.00718414 Iteration 18 RMS(Cart)= 0.00000495 RMS(Int)= 0.00718618 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00718752 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00718840 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00718898 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00718937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195367 -0.315289 -0.060031 2 6 0 0.157251 0.201328 1.340047 3 6 0 1.554632 -0.201285 1.840912 4 6 0 2.715814 0.315329 0.983444 5 1 0 3.681013 0.062068 1.436911 6 1 0 2.702937 -0.116611 -0.023195 7 1 0 2.676086 1.407145 0.876731 8 1 0 1.600263 -1.296833 1.927619 9 1 0 1.689343 0.189108 2.858709 10 1 0 0.066703 1.296890 1.378062 11 1 0 -0.593310 -0.189120 2.040498 12 1 0 -1.229052 -0.062254 -0.322507 13 1 0 0.453335 0.116622 -0.829966 14 1 0 -0.096837 -1.407098 -0.117526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533445 0.000000 3 C 2.586325 1.538062 0.000000 4 C 3.156183 2.585808 1.533129 0.000000 5 H 4.172476 3.527842 2.180382 1.096076 0.000000 6 H 2.905339 2.905173 2.191043 1.095472 1.766484 7 H 3.477002 2.830757 2.185029 1.097738 1.770004 8 H 2.852800 2.161483 1.099921 2.176003 2.533165 9 H 3.510782 2.157264 1.098392 2.141541 2.450388 10 H 2.176215 1.099954 2.161640 2.852537 3.819880 11 H 2.141612 1.098373 2.157229 3.510290 4.324032 12 H 1.096095 2.180688 3.528258 4.172534 5.217254 13 H 1.095519 2.191757 2.906460 2.906329 3.944567 14 H 1.097752 2.185432 2.831397 3.477052 4.341298 6 7 8 9 10 6 H 0.000000 7 H 1.769864 0.000000 8 H 2.532685 3.094069 0.000000 9 H 3.070213 2.526958 1.755814 0.000000 10 H 3.303215 2.659392 3.062877 2.460174 0.000000 11 H 3.889644 3.819865 2.459986 2.454186 1.755752 12 H 3.943739 4.341360 3.819984 4.324390 2.533414 13 H 2.401247 3.085269 3.304176 3.890925 2.533358 14 H 3.084313 4.074017 2.659873 3.820509 3.094362 11 12 13 14 11 H 0.000000 12 H 2.450317 0.000000 13 H 3.070588 1.766334 0.000000 14 H 2.527256 1.769896 1.769740 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1236363 4.7359681 4.0057239 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8960940232 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.53D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001456 -0.002622 -0.004105 Rot= 1.000000 0.000165 -0.000006 -0.000493 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456471119 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805520 0.001510782 -0.000756790 2 6 -0.000733921 -0.001521398 0.001244950 3 6 -0.000187767 0.001512680 0.001405067 4 6 -0.000143161 -0.001497365 -0.001137563 5 1 0.000009889 -0.000054169 -0.000073072 6 1 0.000240787 0.000158088 -0.000383614 7 1 -0.000362990 -0.000214848 0.000256205 8 1 0.001499029 0.000372253 -0.001183652 9 1 -0.001539800 -0.000808386 0.000895358 10 1 -0.000408382 -0.000378422 -0.001848919 11 1 0.000621830 0.000803962 0.001683138 12 1 0.000028989 0.000058542 -0.000045706 13 1 0.000076475 -0.000152478 -0.000481051 14 1 0.000093502 0.000210758 0.000425649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848919 RMS 0.000872218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838737 RMS 0.000653897 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00333 0.01467 0.03642 0.04164 Eigenvalues --- 0.04384 0.05296 0.05442 0.05535 0.05597 Eigenvalues --- 0.07571 0.07884 0.11261 0.12901 0.12945 Eigenvalues --- 0.14725 0.15413 0.15696 0.16202 0.16994 Eigenvalues --- 0.22441 0.22789 0.28689 0.28950 0.32408 Eigenvalues --- 0.33359 0.33529 0.33785 0.33880 0.33946 Eigenvalues --- 0.34240 0.34623 0.34752 0.34866 0.34971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.54627282D-04 EMin= 3.07013903D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01597241 RMS(Int)= 0.00018309 Iteration 2 RMS(Cart)= 0.00019603 RMS(Int)= 0.00004931 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004931 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 0.00002 0.00000 -0.00080 -0.00080 2.89699 R2 2.07132 -0.00001 0.00000 0.00027 0.00027 2.07159 R3 2.07023 0.00033 0.00000 0.00035 0.00035 2.07058 R4 2.07445 -0.00022 0.00000 0.00025 0.00025 2.07470 R5 2.90652 -0.00038 0.00000 -0.00170 -0.00170 2.90482 R6 2.07861 -0.00041 0.00000 -0.00013 -0.00013 2.07849 R7 2.07562 0.00036 0.00000 0.00048 0.00048 2.07610 R8 2.89719 0.00000 0.00000 0.00006 0.00006 2.89725 R9 2.07855 -0.00041 0.00000 -0.00028 -0.00028 2.07826 R10 2.07566 0.00036 0.00000 0.00015 0.00015 2.07581 R11 2.07128 -0.00001 0.00000 0.00041 0.00041 2.07169 R12 2.07014 0.00028 0.00000 0.00021 0.00021 2.07035 R13 2.07442 -0.00022 0.00000 -0.00016 -0.00016 2.07426 A1 1.93662 0.00007 0.00000 0.00176 0.00176 1.93838 A2 1.95271 0.00067 0.00000 0.00107 0.00107 1.95377 A3 1.94148 -0.00076 0.00000 -0.00077 -0.00077 1.94071 A4 1.87456 -0.00023 0.00000 -0.00070 -0.00070 1.87386 A5 1.87728 0.00025 0.00000 -0.00039 -0.00039 1.87689 A6 1.87775 0.00000 0.00000 -0.00110 -0.00110 1.87666 A7 2.00210 -0.00076 0.00000 -0.00157 -0.00167 2.00043 A8 1.92642 -0.00138 0.00000 -0.01958 -0.01957 1.90686 A9 1.88111 0.00183 0.00000 0.02159 0.02162 1.90273 A10 1.90102 0.00130 0.00000 0.00075 0.00062 1.90164 A11 1.89665 -0.00082 0.00000 -0.00051 -0.00060 1.89605 A12 1.85018 -0.00013 0.00000 -0.00008 0.00004 1.85022 A13 2.00180 -0.00077 0.00000 -0.00245 -0.00254 1.99925 A14 1.90084 0.00131 0.00000 0.00220 0.00206 1.90290 A15 1.89667 -0.00083 0.00000 -0.00123 -0.00130 1.89537 A16 1.92655 -0.00137 0.00000 -0.01965 -0.01964 1.90691 A17 1.88136 0.00184 0.00000 0.02147 0.02151 1.90287 A18 1.85030 -0.00013 0.00000 0.00033 0.00044 1.85074 A19 1.93661 0.00008 0.00000 0.00160 0.00160 1.93821 A20 1.95214 0.00066 0.00000 0.00045 0.00045 1.95259 A21 1.94133 -0.00077 0.00000 -0.00185 -0.00185 1.93948 A22 1.87487 -0.00023 0.00000 -0.00065 -0.00065 1.87423 A23 1.87748 0.00026 0.00000 0.00010 0.00010 1.87758 A24 1.87802 0.00001 0.00000 0.00034 0.00034 1.87836 D1 3.06261 -0.00017 0.00000 0.02006 0.02005 3.08266 D2 -1.06539 -0.00010 0.00000 0.00428 0.00435 -1.06104 D3 0.94773 0.00004 0.00000 0.00594 0.00588 0.95360 D4 -1.12730 0.00004 0.00000 0.02110 0.02108 -1.10622 D5 1.02789 0.00011 0.00000 0.00531 0.00538 1.03327 D6 3.04100 0.00025 0.00000 0.00697 0.00691 3.04791 D7 0.97339 -0.00002 0.00000 0.01989 0.01988 0.99327 D8 3.12858 0.00004 0.00000 0.00410 0.00418 3.13276 D9 -1.14149 0.00018 0.00000 0.00577 0.00571 -1.13578 D10 1.06814 -0.00148 0.00000 0.00000 0.00000 1.06814 D11 -1.10037 -0.00014 0.00000 0.02598 0.02600 -1.07438 D12 -3.10856 -0.00024 0.00000 0.02508 0.02507 -3.08349 D13 -1.10057 -0.00013 0.00000 0.02639 0.02640 -1.07417 D14 3.01411 0.00120 0.00000 0.05237 0.05239 3.06650 D15 1.00592 0.00110 0.00000 0.05147 0.05147 1.05739 D16 -3.10871 -0.00023 0.00000 0.02636 0.02635 -3.08236 D17 1.00597 0.00111 0.00000 0.05234 0.05234 1.05831 D18 -1.00222 0.00101 0.00000 0.05144 0.05142 -0.95080 D19 3.06304 -0.00018 0.00000 0.01165 0.01163 3.07467 D20 -1.12686 0.00003 0.00000 0.01223 0.01221 -1.11465 D21 0.97368 -0.00004 0.00000 0.01169 0.01167 0.98535 D22 -1.06531 -0.00010 0.00000 -0.00292 -0.00285 -1.06816 D23 1.02797 0.00010 0.00000 -0.00235 -0.00227 1.02570 D24 3.12851 0.00003 0.00000 -0.00289 -0.00281 3.12570 D25 0.94814 0.00004 0.00000 -0.00088 -0.00094 0.94720 D26 3.04143 0.00025 0.00000 -0.00030 -0.00036 3.04107 D27 -1.14122 0.00018 0.00000 -0.00085 -0.00090 -1.14212 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.043350 0.001800 NO RMS Displacement 0.015998 0.001200 NO Predicted change in Energy=-1.802541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192631 -0.319506 -0.056782 2 6 0 0.156516 0.198882 1.343051 3 6 0 1.553977 -0.200429 1.843573 4 6 0 2.711463 0.320453 0.983641 5 1 0 3.679669 0.061135 1.427704 6 1 0 2.691269 -0.101814 -0.027092 7 1 0 2.672651 1.413247 0.888059 8 1 0 1.612921 -1.296874 1.905464 9 1 0 1.676802 0.168591 2.870886 10 1 0 0.072530 1.295492 1.355122 11 1 0 -0.591273 -0.170171 2.058307 12 1 0 -1.220034 -0.052801 -0.330726 13 1 0 0.469075 0.096926 -0.824441 14 1 0 -0.110126 -1.413131 -0.107061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533024 0.000000 3 C 2.583828 1.537163 0.000000 4 C 3.150522 2.582966 1.533158 0.000000 5 H 4.164528 3.526861 2.181726 1.096294 0.000000 6 H 2.892257 2.897013 2.191471 1.095582 1.766329 7 H 3.479224 2.830660 2.183664 1.097653 1.770173 8 H 2.840013 2.162108 1.099770 2.161551 2.518708 9 H 3.507742 2.155567 1.098469 2.157609 2.470991 10 H 2.161481 1.099887 2.161261 2.837722 3.813182 11 H 2.157503 1.098626 2.156183 3.507661 4.323437 12 H 1.096236 2.181688 3.527677 4.162157 5.206932 13 H 1.095706 2.192285 2.895467 2.889192 3.921907 14 H 1.097885 2.184607 2.836346 3.486590 4.346436 6 7 8 9 10 6 H 0.000000 7 H 1.770102 0.000000 8 H 2.515110 3.082677 0.000000 9 H 3.082294 2.544108 1.756048 0.000000 10 H 3.274260 2.644360 3.065296 2.478132 0.000000 11 H 3.889556 3.811810 2.480179 2.432943 1.755925 12 H 3.923377 4.334481 3.817577 4.323308 2.516087 13 H 2.369264 3.085629 3.271612 3.888340 2.518791 14 H 3.094149 4.089318 2.651917 3.816166 3.083501 11 12 13 14 11 H 0.000000 12 H 2.473175 0.000000 13 H 3.083167 1.766143 0.000000 14 H 2.542690 1.769865 1.769288 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1014458 4.7512713 4.0156078 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9652400012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001060 -0.003425 0.002777 Rot= 1.000000 0.000107 -0.000060 -0.000701 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456656535 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305301 -0.000646222 -0.000145822 2 6 0.000098505 0.000959981 0.000043281 3 6 0.000057605 -0.000888564 -0.000217193 4 6 0.000171147 0.000377239 0.000333061 5 1 -0.000144029 -0.000014625 -0.000027283 6 1 -0.000021386 0.000061047 -0.000035152 7 1 -0.000012059 -0.000038637 -0.000023801 8 1 0.000126759 -0.000015362 -0.000047625 9 1 -0.000012606 -0.000057700 0.000036477 10 1 -0.000109072 -0.000032219 -0.000149800 11 1 0.000079727 0.000056427 -0.000009829 12 1 0.000063429 0.000036420 0.000087917 13 1 0.000004940 0.000052279 0.000029470 14 1 0.000002341 0.000149936 0.000126300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959981 RMS 0.000255448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449046 RMS 0.000118846 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.80D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9196D-01 Trust test= 1.03D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00333 0.01456 0.03639 0.04165 Eigenvalues --- 0.04388 0.05296 0.05441 0.05527 0.05593 Eigenvalues --- 0.07593 0.07887 0.11090 0.12886 0.12950 Eigenvalues --- 0.14802 0.15206 0.15725 0.16142 0.16998 Eigenvalues --- 0.22390 0.22640 0.28711 0.28943 0.32470 Eigenvalues --- 0.33389 0.33525 0.33797 0.33877 0.33946 Eigenvalues --- 0.34230 0.34628 0.34742 0.34879 0.35036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71469189D-06 EMin= 3.06396334D-03 Quartic linear search produced a step of 0.04705. Iteration 1 RMS(Cart)= 0.00174859 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89699 0.00012 -0.00004 0.00063 0.00059 2.89759 R2 2.07159 -0.00008 0.00001 -0.00024 -0.00022 2.07136 R3 2.07058 0.00001 0.00002 -0.00006 -0.00005 2.07054 R4 2.07470 -0.00015 0.00001 -0.00045 -0.00043 2.07427 R5 2.90482 0.00030 -0.00008 0.00100 0.00092 2.90574 R6 2.07849 -0.00003 -0.00001 -0.00008 -0.00009 2.07840 R7 2.07610 -0.00008 0.00002 -0.00032 -0.00030 2.07580 R8 2.89725 -0.00003 0.00000 -0.00008 -0.00008 2.89717 R9 2.07826 0.00002 -0.00001 0.00008 0.00007 2.07833 R10 2.07581 0.00002 0.00001 -0.00001 0.00000 2.07580 R11 2.07169 -0.00013 0.00002 -0.00043 -0.00041 2.07129 R12 2.07035 0.00000 0.00001 -0.00002 -0.00001 2.07034 R13 2.07426 -0.00003 -0.00001 -0.00004 -0.00005 2.07421 A1 1.93838 -0.00007 0.00008 -0.00066 -0.00058 1.93781 A2 1.95377 -0.00002 0.00005 -0.00033 -0.00028 1.95349 A3 1.94071 -0.00014 -0.00004 -0.00070 -0.00073 1.93998 A4 1.87386 0.00005 -0.00003 0.00033 0.00030 1.87416 A5 1.87689 0.00010 -0.00002 0.00059 0.00057 1.87746 A6 1.87666 0.00010 -0.00005 0.00088 0.00083 1.87749 A7 2.00043 -0.00007 -0.00008 -0.00028 -0.00037 2.00006 A8 1.90686 0.00008 -0.00092 -0.00051 -0.00143 1.90543 A9 1.90273 -0.00013 0.00102 -0.00038 0.00064 1.90336 A10 1.90164 0.00015 0.00003 0.00108 0.00110 1.90274 A11 1.89605 -0.00002 -0.00003 -0.00005 -0.00009 1.89596 A12 1.85022 -0.00001 0.00000 0.00019 0.00020 1.85042 A13 1.99925 0.00000 -0.00012 0.00024 0.00011 1.99936 A14 1.90290 0.00007 0.00010 0.00000 0.00009 1.90299 A15 1.89537 0.00000 -0.00006 0.00039 0.00032 1.89570 A16 1.90691 0.00011 -0.00092 -0.00037 -0.00129 1.90562 A17 1.90287 -0.00016 0.00101 -0.00015 0.00086 1.90373 A18 1.85074 -0.00001 0.00002 -0.00013 -0.00010 1.85064 A19 1.93821 -0.00008 0.00008 -0.00056 -0.00049 1.93772 A20 1.95259 0.00005 0.00002 0.00007 0.00009 1.95268 A21 1.93948 0.00000 -0.00009 0.00028 0.00019 1.93967 A22 1.87423 0.00003 -0.00003 0.00041 0.00038 1.87461 A23 1.87758 0.00004 0.00000 0.00030 0.00030 1.87788 A24 1.87836 -0.00004 0.00002 -0.00047 -0.00046 1.87790 D1 3.08266 -0.00013 0.00094 -0.00065 0.00029 3.08295 D2 -1.06104 0.00008 0.00020 0.00017 0.00037 -1.06066 D3 0.95360 0.00004 0.00028 -0.00010 0.00018 0.95378 D4 -1.10622 -0.00013 0.00099 -0.00090 0.00009 -1.10613 D5 1.03327 0.00008 0.00025 -0.00009 0.00017 1.03344 D6 3.04791 0.00004 0.00033 -0.00035 -0.00003 3.04789 D7 0.99327 -0.00012 0.00094 -0.00049 0.00044 0.99371 D8 3.13276 0.00010 0.00020 0.00033 0.00053 3.13329 D9 -1.13578 0.00005 0.00027 0.00007 0.00033 -1.13545 D10 1.06814 0.00045 0.00000 0.00000 0.00000 1.06814 D11 -1.07438 0.00026 0.00122 0.00031 0.00154 -1.07284 D12 -3.08349 0.00024 0.00118 0.00026 0.00144 -3.08205 D13 -1.07417 0.00028 0.00124 0.00004 0.00128 -1.07289 D14 3.06650 0.00009 0.00247 0.00035 0.00282 3.06932 D15 1.05739 0.00007 0.00242 0.00029 0.00271 1.06010 D16 -3.08236 0.00022 0.00124 -0.00073 0.00051 -3.08185 D17 1.05831 0.00003 0.00246 -0.00042 0.00204 1.06035 D18 -0.95080 0.00001 0.00242 -0.00048 0.00194 -0.94886 D19 3.07467 -0.00009 0.00055 0.00340 0.00394 3.07862 D20 -1.11465 -0.00007 0.00057 0.00358 0.00415 -1.11049 D21 0.98535 -0.00009 0.00055 0.00322 0.00376 0.98911 D22 -1.06816 0.00008 -0.00013 0.00328 0.00315 -1.06501 D23 1.02570 0.00009 -0.00011 0.00347 0.00336 1.02907 D24 3.12570 0.00007 -0.00013 0.00310 0.00297 3.12867 D25 0.94720 0.00003 -0.00004 0.00284 0.00280 0.95000 D26 3.04107 0.00005 -0.00002 0.00303 0.00301 3.04407 D27 -1.14212 0.00003 -0.00004 0.00266 0.00262 -1.13951 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005954 0.001800 NO RMS Displacement 0.001749 0.001200 NO Predicted change in Energy=-1.236572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192530 -0.320226 -0.056940 2 6 0 0.156110 0.199132 1.343003 3 6 0 1.554080 -0.199888 1.843836 4 6 0 2.711561 0.320740 0.983821 5 1 0 3.679327 0.058037 1.426319 6 1 0 2.689167 -0.098664 -0.028050 7 1 0 2.675014 1.413810 0.890832 8 1 0 1.613813 -1.296383 1.904693 9 1 0 1.676626 0.168141 2.871537 10 1 0 0.071287 1.295653 1.352967 11 1 0 -0.591407 -0.169281 2.058630 12 1 0 -1.219797 -0.053466 -0.330868 13 1 0 0.469471 0.096074 -0.824380 14 1 0 -0.109912 -1.413680 -0.105694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533337 0.000000 3 C 2.584197 1.537651 0.000000 4 C 3.150836 2.583434 1.533115 0.000000 5 H 4.163462 3.527025 2.181174 1.096079 0.000000 6 H 2.890347 2.895660 2.191490 1.095575 1.766398 7 H 3.482522 2.832804 2.183743 1.097627 1.770173 8 H 2.839676 2.162629 1.099807 2.160588 2.515878 9 H 3.508308 2.156234 1.098468 2.158205 2.472163 10 H 2.160671 1.099841 2.162468 2.838621 3.815105 11 H 2.158129 1.098468 2.156429 3.507839 4.323270 12 H 1.096118 2.181460 3.527771 4.162213 5.205916 13 H 1.095681 2.192342 2.895401 2.889123 3.920493 14 H 1.097654 2.184183 2.835988 3.486541 4.344116 6 7 8 9 10 6 H 0.000000 7 H 1.769780 0.000000 8 H 2.515236 3.082079 0.000000 9 H 3.082861 2.543946 1.756009 0.000000 10 H 3.271792 2.647059 3.066340 2.480816 0.000000 11 H 3.888623 3.813062 2.481341 2.432827 1.755892 12 H 3.920937 4.337627 3.817319 4.323630 2.514422 13 H 2.366245 3.089142 3.270519 3.888730 2.517614 14 H 3.093564 4.091891 2.650781 3.815466 3.082370 11 12 13 14 11 H 0.000000 12 H 2.473456 0.000000 13 H 3.083443 1.766223 0.000000 14 H 2.542570 1.769952 1.769619 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0996073 4.7502979 4.0148905 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9570856126 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000088 -0.000378 -0.000059 Rot= 1.000000 0.000083 0.000031 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456657889 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263783 -0.000551901 0.000179541 2 6 0.000347336 0.000933024 -0.000158357 3 6 -0.000134940 -0.000918328 -0.000385817 4 6 0.000041023 0.000521227 0.000337929 5 1 -0.000000654 -0.000014760 -0.000011333 6 1 -0.000006758 0.000003121 -0.000008782 7 1 0.000002721 -0.000013664 -0.000001475 8 1 0.000006247 -0.000008770 -0.000005373 9 1 0.000022239 -0.000008914 -0.000001322 10 1 -0.000006967 0.000002302 0.000000868 11 1 -0.000001051 0.000006140 0.000001746 12 1 0.000000865 0.000017448 0.000026082 13 1 -0.000005190 0.000012779 0.000014606 14 1 -0.000001089 0.000020295 0.000011686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933024 RMS 0.000259305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550848 RMS 0.000118238 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-06 DEPred=-1.24D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 4.0363D+00 3.5765D-02 Trust test= 1.10D+00 RLast= 1.19D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00298 0.00325 0.01447 0.03623 0.04166 Eigenvalues --- 0.04400 0.05293 0.05445 0.05539 0.05595 Eigenvalues --- 0.07507 0.07868 0.11237 0.12831 0.12942 Eigenvalues --- 0.14330 0.15415 0.15712 0.16102 0.17008 Eigenvalues --- 0.22259 0.22892 0.28751 0.28941 0.32295 Eigenvalues --- 0.33336 0.33517 0.33804 0.33879 0.34000 Eigenvalues --- 0.34194 0.34617 0.34737 0.34850 0.34913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.32034360D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10783 -0.10783 Iteration 1 RMS(Cart)= 0.00043971 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 0.00004 0.00006 0.00012 0.00019 2.89777 R2 2.07136 -0.00001 -0.00002 0.00000 -0.00002 2.07134 R3 2.07054 0.00000 -0.00001 -0.00001 -0.00002 2.07052 R4 2.07427 -0.00002 -0.00005 -0.00001 -0.00006 2.07421 R5 2.90574 0.00002 0.00010 -0.00008 0.00002 2.90576 R6 2.07840 0.00000 -0.00001 0.00001 0.00000 2.07840 R7 2.07580 0.00000 -0.00003 0.00002 -0.00001 2.07579 R8 2.89717 0.00001 -0.00001 0.00003 0.00003 2.89719 R9 2.07833 0.00001 0.00001 0.00002 0.00002 2.07836 R10 2.07580 0.00000 0.00000 0.00001 0.00001 2.07581 R11 2.07129 0.00000 -0.00004 0.00003 -0.00001 2.07127 R12 2.07034 0.00000 0.00000 0.00001 0.00000 2.07034 R13 2.07421 -0.00001 -0.00001 -0.00002 -0.00003 2.07419 A1 1.93781 -0.00002 -0.00006 -0.00011 -0.00017 1.93763 A2 1.95349 -0.00001 -0.00003 -0.00009 -0.00012 1.95337 A3 1.93998 -0.00001 -0.00008 0.00003 -0.00005 1.93993 A4 1.87416 0.00001 0.00003 0.00004 0.00008 1.87424 A5 1.87746 0.00002 0.00006 0.00011 0.00017 1.87762 A6 1.87749 0.00001 0.00009 0.00003 0.00012 1.87761 A7 2.00006 0.00000 -0.00004 0.00002 -0.00002 2.00004 A8 1.90543 0.00021 -0.00015 0.00001 -0.00014 1.90529 A9 1.90336 -0.00022 0.00007 -0.00010 -0.00003 1.90334 A10 1.90274 0.00000 0.00012 0.00002 0.00014 1.90288 A11 1.89596 0.00001 -0.00001 0.00008 0.00007 1.89603 A12 1.85042 0.00000 0.00002 -0.00004 -0.00002 1.85039 A13 1.99936 0.00003 0.00001 0.00015 0.00016 1.99952 A14 1.90299 -0.00002 0.00001 -0.00008 -0.00007 1.90292 A15 1.89570 0.00001 0.00003 0.00011 0.00014 1.89584 A16 1.90562 0.00021 -0.00014 0.00002 -0.00012 1.90550 A17 1.90373 -0.00024 0.00009 -0.00016 -0.00006 1.90367 A18 1.85064 0.00000 -0.00001 -0.00005 -0.00006 1.85058 A19 1.93772 -0.00001 -0.00005 -0.00004 -0.00009 1.93763 A20 1.95268 0.00000 0.00001 -0.00002 -0.00001 1.95267 A21 1.93967 0.00000 0.00002 0.00002 0.00004 1.93971 A22 1.87461 0.00000 0.00004 -0.00002 0.00002 1.87463 A23 1.87788 0.00001 0.00003 0.00004 0.00007 1.87795 A24 1.87790 0.00000 -0.00005 0.00002 -0.00003 1.87787 D1 3.08295 -0.00010 0.00003 -0.00010 -0.00006 3.08288 D2 -1.06066 0.00006 0.00004 -0.00004 0.00000 -1.06067 D3 0.95378 0.00005 0.00002 -0.00014 -0.00012 0.95366 D4 -1.10613 -0.00011 0.00001 -0.00018 -0.00017 -1.10630 D5 1.03344 0.00006 0.00002 -0.00013 -0.00011 1.03333 D6 3.04789 0.00005 0.00000 -0.00023 -0.00023 3.04766 D7 0.99371 -0.00011 0.00005 -0.00018 -0.00013 0.99358 D8 3.13329 0.00006 0.00006 -0.00013 -0.00007 3.13322 D9 -1.13545 0.00005 0.00004 -0.00023 -0.00019 -1.13564 D10 1.06814 0.00055 0.00000 0.00000 0.00000 1.06814 D11 -1.07284 0.00027 0.00017 -0.00006 0.00010 -1.07274 D12 -3.08205 0.00027 0.00015 -0.00002 0.00013 -3.08192 D13 -1.07289 0.00028 0.00014 -0.00005 0.00009 -1.07280 D14 3.06932 0.00000 0.00030 -0.00011 0.00019 3.06951 D15 1.06010 0.00000 0.00029 -0.00007 0.00023 1.06033 D16 -3.08185 0.00027 0.00005 -0.00005 0.00001 -3.08185 D17 1.06035 -0.00001 0.00022 -0.00011 0.00011 1.06046 D18 -0.94886 -0.00001 0.00021 -0.00007 0.00014 -0.94872 D19 3.07862 -0.00010 0.00043 0.00068 0.00110 3.07972 D20 -1.11049 -0.00010 0.00045 0.00061 0.00106 -1.10943 D21 0.98911 -0.00010 0.00041 0.00064 0.00105 0.99016 D22 -1.06501 0.00006 0.00034 0.00069 0.00103 -1.06398 D23 1.02907 0.00006 0.00036 0.00063 0.00099 1.03005 D24 3.12867 0.00006 0.00032 0.00066 0.00098 3.12965 D25 0.95000 0.00005 0.00030 0.00056 0.00086 0.95086 D26 3.04407 0.00005 0.00032 0.00049 0.00081 3.04489 D27 -1.13951 0.00005 0.00028 0.00052 0.00080 -1.13870 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.407554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0282 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9267 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1526 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3815 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5703 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5721 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.595 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1731 -DE/DX = 0.0002 ! ! A9 A(1,2,11) 109.0548 -DE/DX = -0.0002 ! ! A10 A(3,2,10) 109.019 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6304 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0211 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5551 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0335 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6154 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1839 -DE/DX = 0.0002 ! ! A17 A(4,3,9) 109.0758 -DE/DX = -0.0002 ! ! A18 A(8,3,9) 106.0336 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0233 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8803 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1348 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4072 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5947 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5958 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 176.6399 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) -60.7715 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 54.6476 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -63.3767 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 59.212 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 174.6311 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 56.9356 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) 179.5242 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -65.0567 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 61.1999 -DE/DX = 0.0006 ! ! D11 D(1,2,3,8) -61.4692 -DE/DX = 0.0003 ! ! D12 D(1,2,3,9) -176.5886 -DE/DX = 0.0003 ! ! D13 D(10,2,3,4) -61.4721 -DE/DX = 0.0003 ! ! D14 D(10,2,3,8) 175.8588 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 60.7394 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -176.5771 -DE/DX = 0.0003 ! ! D17 D(11,2,3,8) 60.7538 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -54.3656 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.3919 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -63.6266 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 56.6719 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -61.0205 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 58.9611 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) 179.2596 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 54.431 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 174.4126 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -65.2889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911089 RMS(Int)= 0.00637484 Iteration 2 RMS(Cart)= 0.00004437 RMS(Int)= 0.00637476 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637476 Iteration 1 RMS(Cart)= 0.00599808 RMS(Int)= 0.00419931 Iteration 2 RMS(Cart)= 0.00394975 RMS(Int)= 0.00464743 Iteration 3 RMS(Cart)= 0.00260129 RMS(Int)= 0.00534245 Iteration 4 RMS(Cart)= 0.00171339 RMS(Int)= 0.00591571 Iteration 5 RMS(Cart)= 0.00112865 RMS(Int)= 0.00632956 Iteration 6 RMS(Cart)= 0.00074351 RMS(Int)= 0.00661484 Iteration 7 RMS(Cart)= 0.00048981 RMS(Int)= 0.00680755 Iteration 8 RMS(Cart)= 0.00032269 RMS(Int)= 0.00693639 Iteration 9 RMS(Cart)= 0.00021260 RMS(Int)= 0.00702205 Iteration 10 RMS(Cart)= 0.00014006 RMS(Int)= 0.00707881 Iteration 11 RMS(Cart)= 0.00009228 RMS(Int)= 0.00711634 Iteration 12 RMS(Cart)= 0.00006080 RMS(Int)= 0.00714112 Iteration 13 RMS(Cart)= 0.00004005 RMS(Int)= 0.00715747 Iteration 14 RMS(Cart)= 0.00002639 RMS(Int)= 0.00716826 Iteration 15 RMS(Cart)= 0.00001739 RMS(Int)= 0.00717537 Iteration 16 RMS(Cart)= 0.00001145 RMS(Int)= 0.00718005 Iteration 17 RMS(Cart)= 0.00000755 RMS(Int)= 0.00718314 Iteration 18 RMS(Cart)= 0.00000497 RMS(Int)= 0.00718518 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00718652 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00718740 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00718798 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208752 -0.333580 -0.055167 2 6 0 0.164143 0.210165 1.329333 3 6 0 1.556447 -0.210688 1.828154 4 6 0 2.722987 0.333947 0.995588 5 1 0 3.685924 0.062188 1.443118 6 1 0 2.713840 -0.059913 -0.026744 7 1 0 2.684935 1.428944 0.929647 8 1 0 1.599808 -1.308268 1.883517 9 1 0 1.685038 0.150455 2.857565 10 1 0 0.095304 1.307749 1.345185 11 1 0 -0.589083 -0.151325 2.042494 12 1 0 -1.235820 -0.058866 -0.321850 13 1 0 0.448978 0.057998 -0.839153 14 1 0 -0.140940 -1.428807 -0.081980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533476 0.000000 3 C 2.584168 1.537677 0.000000 4 C 3.185086 2.583485 1.533169 0.000000 5 H 4.191656 3.526724 2.181143 1.096076 0.000000 6 H 2.935514 2.900490 2.191560 1.095615 1.766450 7 H 3.528424 2.828351 2.183848 1.097640 1.770213 8 H 2.824783 2.161919 1.099831 2.178720 2.534557 9 H 3.507811 2.156892 1.098475 2.139618 2.451937 10 H 2.178852 1.099855 2.161909 2.824044 3.801784 11 H 2.139638 1.098464 2.157027 3.507323 4.322097 12 H 1.096110 2.181439 3.527367 4.190716 5.230040 13 H 1.095709 2.192400 2.900553 2.934884 3.960630 14 H 1.097652 2.184287 2.830821 3.531364 4.381081 6 7 8 9 10 6 H 0.000000 7 H 1.769806 0.000000 8 H 2.539400 3.095109 0.000000 9 H 3.069515 2.520158 1.756106 0.000000 10 H 3.257210 2.625557 3.065433 2.480701 0.000000 11 H 3.898641 3.801957 2.480934 2.434552 1.755997 12 H 3.960669 4.376316 3.803345 4.322489 2.533483 13 H 2.409048 3.163487 3.256382 3.898990 2.541318 14 H 3.166494 4.144357 2.628290 3.803839 3.095376 11 12 13 14 11 H 0.000000 12 H 2.452945 0.000000 13 H 3.070062 1.766296 0.000000 14 H 2.519163 1.770039 1.769718 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2963235 4.6733575 3.9960422 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8224622556 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001590 -0.002586 -0.004427 Rot= 1.000000 0.000188 0.000008 -0.000471 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456525256 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022169 0.001924655 -0.001074250 2 6 -0.001135562 -0.002334566 0.001489564 3 6 -0.000042652 0.002320029 0.001837772 4 6 -0.000127325 -0.001911513 -0.001508717 5 1 0.000015763 -0.000055321 -0.000073364 6 1 0.000228819 0.000174444 -0.000389600 7 1 -0.000347843 -0.000232416 0.000249489 8 1 0.001514293 0.000405971 -0.001147774 9 1 -0.001535476 -0.000847119 0.000866739 10 1 -0.000439445 -0.000412257 -0.001836788 11 1 0.000639465 0.000842577 0.001664788 12 1 0.000028050 0.000057358 -0.000039091 13 1 0.000082012 -0.000162312 -0.000461599 14 1 0.000097732 0.000230472 0.000422831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334566 RMS 0.001043945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021550 RMS 0.000709588 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00324 0.01448 0.03637 0.04163 Eigenvalues --- 0.04392 0.05294 0.05446 0.05540 0.05595 Eigenvalues --- 0.07501 0.07862 0.11229 0.12832 0.12946 Eigenvalues --- 0.14330 0.15420 0.15702 0.16104 0.17009 Eigenvalues --- 0.22282 0.22968 0.28767 0.28943 0.32275 Eigenvalues --- 0.33336 0.33515 0.33804 0.33880 0.34001 Eigenvalues --- 0.34194 0.34621 0.34735 0.34848 0.34912 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.59957241D-04 EMin= 2.98286740D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01707737 RMS(Int)= 0.00019748 Iteration 2 RMS(Cart)= 0.00021417 RMS(Int)= 0.00005076 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005076 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89785 0.00003 0.00000 0.00090 0.00090 2.89875 R2 2.07135 -0.00001 0.00000 0.00001 0.00001 2.07136 R3 2.07059 0.00033 0.00000 0.00022 0.00022 2.07080 R4 2.07426 -0.00023 0.00000 -0.00041 -0.00041 2.07385 R5 2.90579 -0.00029 0.00000 -0.00091 -0.00091 2.90487 R6 2.07843 -0.00041 0.00000 -0.00014 -0.00014 2.07829 R7 2.07580 0.00036 0.00000 0.00029 0.00029 2.07608 R8 2.89727 0.00003 0.00000 0.00030 0.00030 2.89757 R9 2.07838 -0.00041 0.00000 -0.00008 -0.00008 2.07830 R10 2.07582 0.00036 0.00000 0.00023 0.00023 2.07605 R11 2.07128 0.00000 0.00000 0.00017 0.00017 2.07146 R12 2.07041 0.00029 0.00000 0.00029 0.00029 2.07070 R13 2.07424 -0.00023 0.00000 -0.00044 -0.00044 2.07380 A1 1.93762 0.00007 0.00000 0.00019 0.00019 1.93781 A2 1.95337 0.00064 0.00000 -0.00013 -0.00013 1.95324 A3 1.93996 -0.00076 0.00000 -0.00139 -0.00139 1.93857 A4 1.87425 -0.00021 0.00000 0.00008 0.00008 1.87433 A5 1.87760 0.00025 0.00000 0.00117 0.00117 1.87877 A6 1.87761 0.00001 0.00000 0.00017 0.00017 1.87778 A7 1.99986 -0.00072 0.00000 -0.00171 -0.00181 1.99805 A8 1.93012 -0.00159 0.00000 -0.02083 -0.02082 1.90931 A9 1.87835 0.00202 0.00000 0.02121 0.02124 1.89959 A10 1.90194 0.00130 0.00000 0.00231 0.00217 1.90411 A11 1.89674 -0.00083 0.00000 -0.00010 -0.00019 1.89655 A12 1.85056 -0.00014 0.00000 -0.00021 -0.00009 1.85047 A13 1.99934 -0.00072 0.00000 -0.00082 -0.00092 1.99843 A14 1.90198 0.00130 0.00000 0.00167 0.00154 1.90352 A15 1.89654 -0.00083 0.00000 0.00001 -0.00009 1.89645 A16 1.93034 -0.00159 0.00000 -0.02063 -0.02061 1.90973 A17 1.87867 0.00202 0.00000 0.02076 0.02078 1.89945 A18 1.85075 -0.00014 0.00000 -0.00039 -0.00027 1.85047 A19 1.93761 0.00007 0.00000 0.00064 0.00064 1.93825 A20 1.95267 0.00064 0.00000 0.00034 0.00034 1.95301 A21 1.93973 -0.00076 0.00000 -0.00136 -0.00136 1.93837 A22 1.87465 -0.00022 0.00000 -0.00026 -0.00026 1.87438 A23 1.87793 0.00025 0.00000 0.00072 0.00072 1.87865 A24 1.87788 0.00001 0.00000 -0.00004 -0.00004 1.87784 D1 3.07097 -0.00006 0.00000 0.01881 0.01880 3.08977 D2 -1.05453 -0.00015 0.00000 0.00395 0.00403 -1.05050 D3 0.95944 -0.00001 0.00000 0.00468 0.00461 0.96405 D4 -1.11821 0.00015 0.00000 0.01896 0.01895 -1.09926 D5 1.03947 0.00007 0.00000 0.00410 0.00418 1.04365 D6 3.05344 0.00020 0.00000 0.00483 0.00476 3.05821 D7 0.98169 0.00008 0.00000 0.01813 0.01812 0.99981 D8 3.13938 -0.00001 0.00000 0.00327 0.00335 -3.14046 D9 -1.12984 0.00013 0.00000 0.00400 0.00394 -1.12590 D10 1.13097 -0.00199 0.00000 0.00000 0.00000 1.13097 D11 -1.04165 -0.00040 0.00000 0.02651 0.02653 -1.01512 D12 -3.05091 -0.00048 0.00000 0.02608 0.02607 -3.02484 D13 -1.04171 -0.00039 0.00000 0.02694 0.02695 -1.01476 D14 3.06886 0.00120 0.00000 0.05345 0.05348 3.12234 D15 1.05960 0.00112 0.00000 0.05302 0.05303 1.11262 D16 -3.05084 -0.00048 0.00000 0.02601 0.02600 -3.02484 D17 1.05973 0.00112 0.00000 0.05252 0.05252 1.11225 D18 -0.94953 0.00103 0.00000 0.05209 0.05207 -0.89746 D19 3.06782 -0.00007 0.00000 0.02194 0.02193 3.08975 D20 -1.12133 0.00013 0.00000 0.02228 0.02227 -1.09906 D21 0.97828 0.00006 0.00000 0.02152 0.02151 0.99979 D22 -1.05785 -0.00015 0.00000 0.00708 0.00715 -1.05069 D23 1.03619 0.00006 0.00000 0.00741 0.00749 1.04368 D24 3.13580 -0.00001 0.00000 0.00666 0.00673 -3.14066 D25 0.95663 -0.00001 0.00000 0.00744 0.00738 0.96401 D26 3.05067 0.00020 0.00000 0.00778 0.00771 3.05838 D27 -1.13291 0.00013 0.00000 0.00702 0.00695 -1.12595 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.048954 0.001800 NO RMS Displacement 0.017104 0.001200 NO Predicted change in Energy=-1.832906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206680 -0.339582 -0.052553 2 6 0 0.162577 0.208248 1.331839 3 6 0 1.555656 -0.208089 1.830797 4 6 0 2.719797 0.339456 0.996493 5 1 0 3.684563 0.052811 1.430825 6 1 0 2.698504 -0.037938 -0.032015 7 1 0 2.689265 1.435381 0.948362 8 1 0 1.612753 -1.305953 1.861979 9 1 0 1.673056 0.131302 2.869040 10 1 0 0.098121 1.306067 1.319280 11 1 0 -0.587405 -0.131274 2.059307 12 1 0 -1.227774 -0.052925 -0.329439 13 1 0 0.462736 0.038018 -0.833660 14 1 0 -0.152359 -1.435521 -0.070550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533952 0.000000 3 C 2.582658 1.537193 0.000000 4 C 3.182115 2.582450 1.533327 0.000000 5 H 4.182840 3.526803 2.181809 1.096167 0.000000 6 H 2.920874 2.889919 2.192059 1.095768 1.766479 7 H 3.541019 2.834971 2.182832 1.097406 1.770562 8 H 2.812409 2.162606 1.099790 2.163790 2.514862 9 H 3.505830 2.156491 1.098598 2.155325 2.474022 10 H 2.164021 1.099781 2.163036 2.812777 3.800744 11 H 2.155991 1.098617 2.156578 3.505531 4.321873 12 H 1.096116 2.182002 3.526780 4.182747 5.219268 13 H 1.095823 2.192820 2.890393 2.921412 3.938054 14 H 1.097433 2.183543 2.835318 3.540962 4.380779 6 7 8 9 10 6 H 0.000000 7 H 1.769715 0.000000 8 H 2.524665 3.083584 0.000000 9 H 3.081608 2.534227 1.755992 0.000000 10 H 3.224025 2.620750 3.067781 2.502449 0.000000 11 H 3.896093 3.798049 2.501900 2.415430 1.756000 12 H 3.937556 4.380756 3.800129 4.321924 2.514584 13 H 2.376355 3.175792 3.224169 3.896609 2.525082 14 H 3.175240 4.165944 2.620511 3.798456 3.083938 11 12 13 14 11 H 0.000000 12 H 2.474332 0.000000 13 H 3.082323 1.766446 0.000000 14 H 2.535078 1.770625 1.769745 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2765535 4.6823232 4.0017466 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8577878641 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000881 -0.004272 0.002322 Rot= 1.000000 0.000334 0.000022 -0.000760 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456713791 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090789 0.000229247 0.000246719 2 6 -0.000199655 0.000051199 -0.000151348 3 6 0.000208426 -0.000154159 0.000174843 4 6 -0.000096105 -0.000129356 -0.000048608 5 1 -0.000045608 0.000033828 -0.000031863 6 1 -0.000006246 0.000026890 -0.000020576 7 1 0.000002861 0.000032196 0.000004261 8 1 0.000088042 0.000043189 -0.000061123 9 1 -0.000093264 -0.000043377 0.000005923 10 1 -0.000014599 -0.000038803 -0.000070261 11 1 0.000088760 0.000036460 0.000040351 12 1 0.000011853 -0.000046255 -0.000037902 13 1 0.000006651 -0.000030510 -0.000058935 14 1 -0.000041906 -0.000010548 0.000008518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246719 RMS 0.000094013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257710 RMS 0.000062659 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.83D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.0363D+00 4.0902D-01 Trust test= 1.03D+00 RLast= 1.36D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00324 0.01444 0.03630 0.04165 Eigenvalues --- 0.04396 0.05296 0.05444 0.05538 0.05596 Eigenvalues --- 0.07490 0.07860 0.11167 0.12819 0.12942 Eigenvalues --- 0.14324 0.15239 0.15709 0.16114 0.17012 Eigenvalues --- 0.22267 0.22782 0.28762 0.28954 0.32275 Eigenvalues --- 0.33332 0.33520 0.33809 0.33879 0.34007 Eigenvalues --- 0.34192 0.34611 0.34732 0.34801 0.34923 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17297096D-06 EMin= 2.98278534D-03 Quartic linear search produced a step of 0.05051. Iteration 1 RMS(Cart)= 0.00184196 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89875 -0.00019 0.00005 -0.00084 -0.00079 2.89796 R2 2.07136 -0.00002 0.00000 -0.00007 -0.00007 2.07129 R3 2.07080 0.00004 0.00001 0.00007 0.00008 2.07088 R4 2.07385 0.00001 -0.00002 0.00013 0.00011 2.07395 R5 2.90487 0.00010 -0.00005 0.00077 0.00072 2.90560 R6 2.07829 -0.00004 -0.00001 -0.00006 -0.00007 2.07822 R7 2.07608 -0.00005 0.00001 -0.00017 -0.00015 2.07593 R8 2.89757 -0.00008 0.00002 -0.00033 -0.00031 2.89726 R9 2.07830 -0.00004 0.00000 -0.00013 -0.00014 2.07817 R10 2.07605 -0.00001 0.00001 -0.00014 -0.00013 2.07592 R11 2.07146 -0.00006 0.00001 -0.00012 -0.00011 2.07135 R12 2.07070 0.00000 0.00001 -0.00007 -0.00006 2.07065 R13 2.07380 0.00003 -0.00002 0.00012 0.00009 2.07389 A1 1.93781 0.00009 0.00001 0.00070 0.00071 1.93852 A2 1.95324 0.00007 -0.00001 0.00050 0.00050 1.95374 A3 1.93857 -0.00004 -0.00007 -0.00007 -0.00014 1.93843 A4 1.87433 -0.00005 0.00000 -0.00017 -0.00017 1.87417 A5 1.87877 -0.00005 0.00006 -0.00069 -0.00064 1.87814 A6 1.87778 -0.00003 0.00001 -0.00035 -0.00034 1.87744 A7 1.99805 -0.00010 -0.00009 -0.00021 -0.00031 1.99773 A8 1.90931 -0.00002 -0.00105 0.00038 -0.00067 1.90863 A9 1.89959 0.00009 0.00107 0.00004 0.00111 1.90071 A10 1.90411 0.00007 0.00011 -0.00021 -0.00011 1.90400 A11 1.89655 -0.00002 -0.00001 -0.00006 -0.00007 1.89648 A12 1.85047 -0.00001 0.00000 0.00009 0.00009 1.85056 A13 1.99843 -0.00026 -0.00005 -0.00113 -0.00118 1.99725 A14 1.90352 0.00015 0.00008 0.00037 0.00044 1.90396 A15 1.89645 0.00000 0.00000 -0.00020 -0.00021 1.89624 A16 1.90973 0.00000 -0.00104 0.00033 -0.00071 1.90902 A17 1.89945 0.00016 0.00105 0.00036 0.00141 1.90086 A18 1.85047 -0.00003 -0.00001 0.00039 0.00038 1.85086 A19 1.93825 0.00002 0.00003 0.00025 0.00028 1.93853 A20 1.95301 0.00003 0.00002 0.00012 0.00014 1.95314 A21 1.93837 -0.00002 -0.00007 -0.00003 -0.00010 1.93827 A22 1.87438 0.00000 -0.00001 0.00002 0.00000 1.87439 A23 1.87865 -0.00001 0.00004 -0.00034 -0.00030 1.87834 A24 1.87784 -0.00001 0.00000 -0.00004 -0.00004 1.87780 D1 3.08977 -0.00002 0.00095 0.00216 0.00310 3.09287 D2 -1.05050 -0.00002 0.00020 0.00202 0.00222 -1.04828 D3 0.96405 0.00000 0.00023 0.00235 0.00258 0.96663 D4 -1.09926 0.00002 0.00096 0.00276 0.00372 -1.09555 D5 1.04365 0.00002 0.00021 0.00262 0.00284 1.04649 D6 3.05821 0.00004 0.00024 0.00295 0.00319 3.06140 D7 0.99981 0.00001 0.00092 0.00261 0.00353 1.00334 D8 -3.14046 0.00001 0.00017 0.00247 0.00265 -3.13781 D9 -1.12590 0.00003 0.00020 0.00280 0.00300 -1.12291 D10 1.13097 -0.00004 0.00000 0.00000 0.00000 1.13097 D11 -1.01512 0.00003 0.00134 0.00009 0.00143 -1.01369 D12 -3.02484 -0.00001 0.00132 -0.00046 0.00086 -3.02398 D13 -1.01476 0.00001 0.00136 -0.00018 0.00118 -1.01357 D14 3.12234 0.00008 0.00270 -0.00009 0.00261 3.12495 D15 1.11262 0.00004 0.00268 -0.00064 0.00204 1.11466 D16 -3.02484 -0.00001 0.00131 -0.00014 0.00118 -3.02366 D17 1.11225 0.00006 0.00265 -0.00005 0.00260 1.11486 D18 -0.89746 0.00002 0.00263 -0.00060 0.00203 -0.89543 D19 3.08975 -0.00003 0.00111 -0.00083 0.00028 3.09003 D20 -1.09906 -0.00001 0.00112 -0.00055 0.00057 -1.09849 D21 0.99979 -0.00002 0.00109 -0.00054 0.00054 1.00033 D22 -1.05069 -0.00002 0.00036 -0.00090 -0.00053 -1.05123 D23 1.04368 0.00000 0.00038 -0.00063 -0.00024 1.04343 D24 -3.14066 -0.00001 0.00034 -0.00061 -0.00027 -3.14093 D25 0.96401 0.00002 0.00037 -0.00006 0.00031 0.96432 D26 3.05838 0.00005 0.00039 0.00022 0.00060 3.05899 D27 -1.12595 0.00004 0.00035 0.00023 0.00058 -1.12538 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005737 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-1.022806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206033 -0.339535 -0.052089 2 6 0 0.162550 0.208038 1.332121 3 6 0 1.555893 -0.208578 1.831287 4 6 0 2.718865 0.339874 0.996251 5 1 0 3.684270 0.053658 1.429298 6 1 0 2.696756 -0.036722 -0.032500 7 1 0 2.687811 1.435870 0.948955 8 1 0 1.613880 -1.306365 1.860991 9 1 0 1.672619 0.129872 2.869839 10 1 0 0.098678 1.305844 1.318682 11 1 0 -0.587325 -0.130556 2.060009 12 1 0 -1.225820 -0.050674 -0.331348 13 1 0 0.465696 0.034983 -0.832753 14 1 0 -0.155032 -1.435708 -0.069037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533535 0.000000 3 C 2.582371 1.537576 0.000000 4 C 3.180510 2.581654 1.533163 0.000000 5 H 4.181335 3.526441 2.181823 1.096109 0.000000 6 H 2.918606 2.888650 2.191987 1.095738 1.766411 7 H 3.539560 2.833960 2.182649 1.097456 1.770359 8 H 2.811889 2.163211 1.099718 2.163069 2.514465 9 H 3.505331 2.156617 1.098529 2.156169 2.475421 10 H 2.163131 1.099745 2.163265 2.811128 3.799562 11 H 2.156389 1.098535 2.156799 3.504822 4.321835 12 H 1.096081 2.182117 3.527018 4.180382 5.217255 13 H 1.095864 2.192835 2.888765 2.918045 3.934011 14 H 1.097490 2.183118 2.836254 3.542148 4.382175 6 7 8 9 10 6 H 0.000000 7 H 1.769707 0.000000 8 H 2.523870 3.083016 0.000000 9 H 3.082237 2.534964 1.756133 0.000000 10 H 3.221520 2.618628 3.068155 2.503256 0.000000 11 H 3.895201 3.796663 2.503486 2.414745 1.755965 12 H 3.933969 4.377842 3.800922 4.322170 2.513372 13 H 2.371324 3.174077 3.220838 3.895492 2.525563 14 H 3.176663 4.167016 2.621218 3.798466 3.083219 11 12 13 14 11 H 0.000000 12 H 2.476418 0.000000 13 H 3.082909 1.766344 0.000000 14 H 2.534390 1.770230 1.769603 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2722268 4.6854856 4.0039886 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8723376939 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000101 -0.000122 0.000362 Rot= 1.000000 -0.000043 -0.000021 -0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456714866 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005599 -0.000054180 0.000071526 2 6 0.000035718 0.000125201 -0.000026093 3 6 -0.000019175 -0.000121849 -0.000054391 4 6 0.000023886 0.000039296 0.000046255 5 1 -0.000007503 0.000002547 -0.000015113 6 1 -0.000016561 0.000007083 -0.000012196 7 1 0.000003952 0.000011878 -0.000012466 8 1 0.000002079 -0.000003939 -0.000003215 9 1 0.000006999 -0.000010817 0.000001372 10 1 0.000014748 -0.000003881 0.000012371 11 1 0.000008252 -0.000005572 -0.000002867 12 1 -0.000019584 0.000006518 -0.000001845 13 1 -0.000010831 0.000005506 -0.000001527 14 1 -0.000016381 0.000002210 -0.000001809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125201 RMS 0.000034766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071030 RMS 0.000016830 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-06 DEPred=-1.02D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 4.0363D+00 3.2858D-02 Trust test= 1.05D+00 RLast= 1.10D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00295 0.00319 0.01450 0.03633 0.04174 Eigenvalues --- 0.04370 0.05318 0.05416 0.05529 0.05593 Eigenvalues --- 0.07491 0.07855 0.11310 0.12668 0.12956 Eigenvalues --- 0.14164 0.15436 0.15714 0.16129 0.16986 Eigenvalues --- 0.22209 0.22430 0.28780 0.29097 0.32183 Eigenvalues --- 0.33317 0.33518 0.33810 0.33878 0.33988 Eigenvalues --- 0.34184 0.34493 0.34649 0.34755 0.34914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05323 -0.05323 Iteration 1 RMS(Cart)= 0.00023220 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89796 -0.00001 -0.00004 -0.00002 -0.00006 2.89790 R2 2.07129 0.00002 0.00000 0.00005 0.00005 2.07134 R3 2.07088 0.00000 0.00000 0.00000 0.00000 2.07089 R4 2.07395 0.00000 0.00001 0.00001 0.00001 2.07397 R5 2.90560 -0.00001 0.00004 -0.00004 0.00000 2.90560 R6 2.07822 -0.00001 0.00000 -0.00001 -0.00002 2.07820 R7 2.07593 -0.00001 -0.00001 -0.00002 -0.00002 2.07591 R8 2.89726 0.00001 -0.00002 0.00004 0.00002 2.89728 R9 2.07817 0.00000 -0.00001 0.00001 0.00000 2.07816 R10 2.07592 0.00000 -0.00001 0.00001 0.00001 2.07592 R11 2.07135 -0.00001 -0.00001 -0.00003 -0.00003 2.07131 R12 2.07065 0.00000 0.00000 0.00000 0.00000 2.07065 R13 2.07389 0.00001 0.00000 0.00004 0.00004 2.07394 A1 1.93852 0.00001 0.00004 0.00004 0.00008 1.93860 A2 1.95374 0.00000 0.00003 0.00003 0.00005 1.95379 A3 1.93843 0.00000 -0.00001 0.00004 0.00003 1.93846 A4 1.87417 -0.00001 -0.00001 -0.00005 -0.00006 1.87411 A5 1.87814 -0.00001 -0.00003 -0.00007 -0.00010 1.87803 A6 1.87744 0.00000 -0.00002 0.00001 -0.00001 1.87743 A7 1.99773 -0.00001 -0.00002 -0.00003 -0.00005 1.99769 A8 1.90863 0.00004 -0.00004 0.00009 0.00006 1.90869 A9 1.90071 -0.00003 0.00006 -0.00010 -0.00004 1.90067 A10 1.90400 -0.00001 -0.00001 -0.00009 -0.00009 1.90391 A11 1.89648 0.00001 0.00000 0.00006 0.00006 1.89654 A12 1.85056 0.00000 0.00000 0.00007 0.00007 1.85064 A13 1.99725 -0.00003 -0.00006 -0.00005 -0.00011 1.99713 A14 1.90396 0.00001 0.00002 0.00001 0.00003 1.90399 A15 1.89624 0.00001 -0.00001 0.00003 0.00002 1.89626 A16 1.90902 0.00004 -0.00004 0.00004 0.00001 1.90903 A17 1.90086 -0.00002 0.00007 0.00000 0.00008 1.90093 A18 1.85086 -0.00001 0.00002 -0.00004 -0.00002 1.85084 A19 1.93853 0.00000 0.00002 0.00006 0.00008 1.93861 A20 1.95314 -0.00001 0.00001 -0.00007 -0.00007 1.95308 A21 1.93827 0.00001 -0.00001 0.00002 0.00002 1.93829 A22 1.87439 0.00001 0.00000 0.00008 0.00008 1.87447 A23 1.87834 0.00000 -0.00002 0.00000 -0.00002 1.87833 A24 1.87780 -0.00001 0.00000 -0.00009 -0.00009 1.87771 D1 3.09287 -0.00001 0.00017 0.00027 0.00043 3.09330 D2 -1.04828 0.00000 0.00012 0.00020 0.00032 -1.04796 D3 0.96663 0.00001 0.00014 0.00028 0.00042 0.96705 D4 -1.09555 -0.00001 0.00020 0.00025 0.00045 -1.09510 D5 1.04649 0.00000 0.00015 0.00019 0.00034 1.04683 D6 3.06140 0.00001 0.00017 0.00027 0.00044 3.06183 D7 1.00334 -0.00001 0.00019 0.00030 0.00049 1.00383 D8 -3.13781 0.00000 0.00014 0.00024 0.00038 -3.13743 D9 -1.12291 0.00001 0.00016 0.00032 0.00048 -1.12243 D10 1.13097 0.00007 0.00000 0.00000 0.00000 1.13097 D11 -1.01369 0.00004 0.00008 -0.00003 0.00005 -1.01365 D12 -3.02398 0.00004 0.00005 0.00000 0.00004 -3.02394 D13 -1.01357 0.00003 0.00006 -0.00003 0.00003 -1.01354 D14 3.12495 0.00000 0.00014 -0.00006 0.00007 3.12502 D15 1.11466 0.00000 0.00011 -0.00004 0.00007 1.11473 D16 -3.02366 0.00003 0.00006 -0.00010 -0.00004 -3.02370 D17 1.11486 0.00000 0.00014 -0.00013 0.00001 1.11487 D18 -0.89543 0.00000 0.00011 -0.00010 0.00000 -0.89543 D19 3.09003 -0.00001 0.00001 -0.00001 0.00000 3.09004 D20 -1.09849 -0.00001 0.00003 0.00008 0.00011 -1.09838 D21 1.00033 -0.00002 0.00003 -0.00007 -0.00004 1.00029 D22 -1.05123 0.00000 -0.00003 0.00000 -0.00003 -1.05125 D23 1.04343 0.00001 -0.00001 0.00009 0.00008 1.04352 D24 -3.14093 0.00000 -0.00001 -0.00005 -0.00007 -3.14100 D25 0.96432 0.00001 0.00002 -0.00002 -0.00001 0.96432 D26 3.05899 0.00001 0.00003 0.00007 0.00010 3.05909 D27 -1.12538 0.00000 0.00003 -0.00008 -0.00005 -1.12542 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.258089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0688 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.941 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0638 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3818 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6094 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5694 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4618 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3567 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.9025 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0914 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6603 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0295 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4339 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0888 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6465 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3787 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.911 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0463 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0698 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9069 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0547 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3946 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6211 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5899 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.2084 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -60.0619 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.3837 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -62.7702 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 59.9595 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 175.4052 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 57.4869 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -179.7834 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.3378 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.7998 -DE/DX = 0.0001 ! ! D11 D(1,2,3,8) -58.0804 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -173.2614 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -58.0734 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 179.0464 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 63.8655 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -173.2431 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 63.8766 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -51.3043 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.0458 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -62.9389 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 57.3148 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -60.2309 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 59.7844 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -179.9619 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 55.2516 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 175.2669 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -64.4794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00915731 RMS(Int)= 0.00637456 Iteration 2 RMS(Cart)= 0.00004489 RMS(Int)= 0.00637448 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637448 Iteration 1 RMS(Cart)= 0.00602709 RMS(Int)= 0.00419875 Iteration 2 RMS(Cart)= 0.00396806 RMS(Int)= 0.00464685 Iteration 3 RMS(Cart)= 0.00261294 RMS(Int)= 0.00534175 Iteration 4 RMS(Cart)= 0.00172084 RMS(Int)= 0.00591486 Iteration 5 RMS(Cart)= 0.00113344 RMS(Int)= 0.00632857 Iteration 6 RMS(Cart)= 0.00074659 RMS(Int)= 0.00661372 Iteration 7 RMS(Cart)= 0.00049180 RMS(Int)= 0.00680633 Iteration 8 RMS(Cart)= 0.00032398 RMS(Int)= 0.00693510 Iteration 9 RMS(Cart)= 0.00021343 RMS(Int)= 0.00702070 Iteration 10 RMS(Cart)= 0.00014060 RMS(Int)= 0.00707741 Iteration 11 RMS(Cart)= 0.00009262 RMS(Int)= 0.00711491 Iteration 12 RMS(Cart)= 0.00006102 RMS(Int)= 0.00713967 Iteration 13 RMS(Cart)= 0.00004020 RMS(Int)= 0.00715600 Iteration 14 RMS(Cart)= 0.00002648 RMS(Int)= 0.00716678 Iteration 15 RMS(Cart)= 0.00001745 RMS(Int)= 0.00717388 Iteration 16 RMS(Cart)= 0.00001149 RMS(Int)= 0.00717856 Iteration 17 RMS(Cart)= 0.00000757 RMS(Int)= 0.00718165 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00718368 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00718502 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00718590 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718648 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222521 -0.352467 -0.049952 2 6 0 0.170967 0.218646 1.317805 3 6 0 1.558529 -0.219251 1.814902 4 6 0 2.730270 0.352853 1.008382 5 1 0 3.691039 0.059160 1.446669 6 1 0 2.722423 0.001330 -0.029450 7 1 0 2.696194 1.449628 0.987239 8 1 0 1.600569 -1.317908 1.839170 9 1 0 1.680645 0.112542 2.854989 10 1 0 0.122971 1.317320 1.310406 11 1 0 -0.584080 -0.113384 2.043351 12 1 0 -1.241919 -0.055767 -0.322445 13 1 0 0.444043 -0.003319 -0.846689 14 1 0 -0.186320 -1.449382 -0.044673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533545 0.000000 3 C 2.582163 1.537591 0.000000 4 C 3.215047 2.581431 1.533218 0.000000 5 H 4.210139 3.526039 2.181905 1.096097 0.000000 6 H 2.966191 2.893484 2.192018 1.095776 1.766490 7 H 3.583603 2.828667 2.182766 1.097507 1.770366 8 H 2.797234 2.162541 1.099729 2.181256 2.533858 9 H 3.503848 2.157155 1.098534 2.137620 2.455178 10 H 2.181314 1.099747 2.162497 2.796323 3.785848 11 H 2.137710 1.098525 2.157352 3.503350 4.320006 12 H 1.096110 2.182194 3.526683 4.209081 5.241856 13 H 1.095903 2.192914 2.893575 2.965634 3.975724 14 H 1.097525 2.183190 2.831208 3.586569 4.419696 6 7 8 9 10 6 H 0.000000 7 H 1.769721 0.000000 8 H 2.547682 3.096036 0.000000 9 H 3.068820 2.511499 1.756271 0.000000 10 H 3.206898 2.596809 3.067135 2.502713 0.000000 11 H 3.904181 3.783990 2.503051 2.416356 1.756145 12 H 3.975565 4.414773 3.787522 4.320393 2.532686 13 H 2.420520 3.247542 3.206172 3.904488 2.549555 14 H 3.250474 4.216395 2.599831 3.785921 3.096214 11 12 13 14 11 H 0.000000 12 H 2.456230 0.000000 13 H 3.069443 1.766367 0.000000 14 H 2.510567 1.770201 1.769657 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4830845 4.6092737 3.9850712 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7426655793 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001655 -0.002354 -0.004560 Rot= 1.000000 0.000151 -0.000001 -0.000441 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456492920 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001257978 0.002309485 -0.001382157 2 6 -0.001539756 -0.003062456 0.001739560 3 6 0.000089804 0.003049787 0.002285532 4 6 -0.000086899 -0.002305819 -0.001881947 5 1 0.000013057 -0.000049687 -0.000071765 6 1 0.000220488 0.000186905 -0.000394798 7 1 -0.000341311 -0.000236116 0.000246298 8 1 0.001532508 0.000446066 -0.001115730 9 1 -0.001536813 -0.000891670 0.000840498 10 1 -0.000463204 -0.000450211 -0.001829596 11 1 0.000660414 0.000880322 0.001639490 12 1 0.000020596 0.000054643 -0.000040635 13 1 0.000073960 -0.000170606 -0.000448438 14 1 0.000099178 0.000239357 0.000413689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062456 RMS 0.001227460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480171 RMS 0.000773101 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00319 0.01450 0.03646 0.04170 Eigenvalues --- 0.04363 0.05318 0.05416 0.05528 0.05593 Eigenvalues --- 0.07485 0.07849 0.11307 0.12666 0.12963 Eigenvalues --- 0.14163 0.15447 0.15702 0.16128 0.16987 Eigenvalues --- 0.22256 0.22459 0.28797 0.29097 0.32161 Eigenvalues --- 0.33317 0.33517 0.33810 0.33879 0.33988 Eigenvalues --- 0.34185 0.34489 0.34651 0.34752 0.34917 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66631395D-04 EMin= 2.95562171D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01834790 RMS(Int)= 0.00021729 Iteration 2 RMS(Cart)= 0.00023426 RMS(Int)= 0.00005228 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005228 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 0.00004 0.00000 -0.00007 -0.00007 2.89791 R2 2.07135 0.00000 0.00000 0.00046 0.00046 2.07181 R3 2.07096 0.00032 0.00000 0.00030 0.00030 2.07125 R4 2.07402 -0.00023 0.00000 -0.00025 -0.00025 2.07377 R5 2.90563 -0.00019 0.00000 -0.00025 -0.00025 2.90537 R6 2.07822 -0.00042 0.00000 -0.00036 -0.00036 2.07786 R7 2.07591 0.00036 0.00000 0.00000 0.00000 2.07591 R8 2.89736 0.00005 0.00000 0.00045 0.00045 2.89781 R9 2.07819 -0.00042 0.00000 -0.00018 -0.00018 2.07801 R10 2.07593 0.00036 0.00000 0.00025 0.00025 2.07618 R11 2.07132 0.00000 0.00000 -0.00022 -0.00022 2.07111 R12 2.07072 0.00031 0.00000 0.00033 0.00033 2.07105 R13 2.07399 -0.00023 0.00000 0.00005 0.00005 2.07404 A1 1.93858 0.00007 0.00000 0.00131 0.00131 1.93989 A2 1.95380 0.00063 0.00000 0.00065 0.00065 1.95444 A3 1.93848 -0.00075 0.00000 -0.00116 -0.00115 1.93732 A4 1.87412 -0.00021 0.00000 -0.00060 -0.00060 1.87352 A5 1.87801 0.00025 0.00000 -0.00021 -0.00021 1.87781 A6 1.87743 0.00002 0.00000 -0.00005 -0.00005 1.87738 A7 1.99746 -0.00065 0.00000 -0.00207 -0.00218 1.99528 A8 1.93355 -0.00181 0.00000 -0.02033 -0.02032 1.91323 A9 1.87564 0.00219 0.00000 0.02107 0.02110 1.89674 A10 1.90295 0.00129 0.00000 0.00137 0.00122 1.90417 A11 1.89722 -0.00084 0.00000 0.00026 0.00018 1.89740 A12 1.85084 -0.00014 0.00000 0.00055 0.00067 1.85152 A13 1.99691 -0.00065 0.00000 -0.00225 -0.00236 1.99455 A14 1.90302 0.00130 0.00000 0.00229 0.00214 1.90517 A15 1.89694 -0.00084 0.00000 0.00008 -0.00001 1.89693 A16 1.93389 -0.00180 0.00000 -0.02063 -0.02062 1.91327 A17 1.87590 0.00219 0.00000 0.02185 0.02188 1.89778 A18 1.85105 -0.00014 0.00000 -0.00057 -0.00045 1.85060 A19 1.93859 0.00007 0.00000 0.00146 0.00146 1.94005 A20 1.95308 0.00063 0.00000 -0.00028 -0.00028 1.95279 A21 1.93831 -0.00075 0.00000 -0.00124 -0.00124 1.93707 A22 1.87448 -0.00021 0.00000 0.00062 0.00062 1.87510 A23 1.87830 0.00025 0.00000 0.00038 0.00039 1.87869 A24 1.87771 0.00001 0.00000 -0.00093 -0.00093 1.87678 D1 3.08143 0.00003 0.00000 0.02283 0.02281 3.10424 D2 -1.04181 -0.00019 0.00000 0.00681 0.00688 -1.03492 D3 0.97278 -0.00006 0.00000 0.00872 0.00866 0.98143 D4 -1.10697 0.00024 0.00000 0.02341 0.02339 -1.08358 D5 1.05298 0.00002 0.00000 0.00739 0.00747 1.06045 D6 3.06757 0.00015 0.00000 0.00930 0.00924 3.07680 D7 0.99198 0.00017 0.00000 0.02299 0.02297 1.01495 D8 -3.13126 -0.00005 0.00000 0.00696 0.00704 -3.12421 D9 -1.11668 0.00008 0.00000 0.00887 0.00882 -1.10786 D10 1.19380 -0.00248 0.00000 0.00000 0.00000 1.19380 D11 -0.98255 -0.00064 0.00000 0.02710 0.02712 -0.95544 D12 -2.99294 -0.00071 0.00000 0.02651 0.02650 -2.96644 D13 -0.98245 -0.00064 0.00000 0.02730 0.02732 -0.95513 D14 3.12438 0.00120 0.00000 0.05440 0.05443 -3.10437 D15 1.11400 0.00113 0.00000 0.05382 0.05382 1.16782 D16 -2.99270 -0.00071 0.00000 0.02578 0.02577 -2.96694 D17 1.11413 0.00113 0.00000 0.05288 0.05288 1.16701 D18 -0.89626 0.00106 0.00000 0.05229 0.05227 -0.84399 D19 3.07817 0.00002 0.00000 0.02157 0.02155 3.09972 D20 -1.11024 0.00023 0.00000 0.02317 0.02315 -1.08709 D21 0.98845 0.00016 0.00000 0.02094 0.02092 1.00937 D22 -1.04511 -0.00019 0.00000 0.00641 0.00649 -1.03862 D23 1.04967 0.00002 0.00000 0.00800 0.00809 1.05776 D24 -3.13482 -0.00004 0.00000 0.00578 0.00586 -3.12896 D25 0.97004 -0.00006 0.00000 0.00727 0.00720 0.97724 D26 3.06481 0.00015 0.00000 0.00886 0.00880 3.07361 D27 -1.11968 0.00008 0.00000 0.00663 0.00657 -1.11311 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.047472 0.001800 NO RMS Displacement 0.018381 0.001200 NO Predicted change in Energy=-1.869367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219564 -0.358133 -0.046679 2 6 0 0.169490 0.216637 1.320771 3 6 0 1.557944 -0.217456 1.818296 4 6 0 2.726209 0.358648 1.009135 5 1 0 3.689634 0.051820 1.432036 6 1 0 2.704364 0.024636 -0.034451 7 1 0 2.698751 1.455832 1.005745 8 1 0 1.614398 -1.315639 1.817752 9 1 0 1.668605 0.091526 2.866795 10 1 0 0.127119 1.314805 1.285285 11 1 0 -0.582307 -0.093231 2.059376 12 1 0 -1.231030 -0.046994 -0.333247 13 1 0 0.461050 -0.027173 -0.839509 14 1 0 -0.201856 -1.455278 -0.031600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533507 0.000000 3 C 2.580205 1.537456 0.000000 4 C 3.210311 2.579553 1.533454 0.000000 5 H 4.199582 3.525757 2.183073 1.095982 0.000000 6 H 2.948901 2.880812 2.192159 1.095953 1.766941 7 H 3.593693 2.834080 2.182103 1.097533 1.770544 8 H 2.785021 2.163936 1.099634 2.166384 2.515020 9 H 3.500815 2.157125 1.098665 2.154247 2.478844 10 H 2.166342 1.099558 2.163142 2.783121 3.782615 11 H 2.153422 1.098523 2.157365 3.500496 4.320194 12 H 1.096354 2.183285 3.526553 4.198366 5.228664 13 H 1.096060 2.193458 2.881547 2.949116 3.948406 14 H 1.097392 2.182224 2.837467 3.598197 4.422360 6 7 8 9 10 6 H 0.000000 7 H 1.769283 0.000000 8 H 2.532788 3.084839 0.000000 9 H 3.081314 2.527061 1.756002 0.000000 10 H 3.169926 2.590622 3.068347 2.524631 0.000000 11 H 3.898744 3.778237 2.525505 2.398471 1.756436 12 H 3.947371 4.415265 3.785858 4.320572 2.513705 13 H 2.383959 3.257540 3.170393 3.899867 2.535185 14 H 3.261329 4.238416 2.595839 3.780465 3.084764 11 12 13 14 11 H 0.000000 12 H 2.479441 0.000000 13 H 3.081637 1.766304 0.000000 14 H 2.524301 1.770156 1.769645 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4560445 4.6214556 3.9932215 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7903149070 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000868 -0.004200 0.002878 Rot= 1.000000 0.000266 0.000002 -0.000786 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456685638 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017670 0.000462312 -0.000385950 2 6 -0.000364144 -0.000776098 0.000188912 3 6 0.000291911 0.000686186 0.000480095 4 6 -0.000208709 -0.000303116 -0.000371876 5 1 0.000045986 -0.000062339 -0.000010594 6 1 0.000055604 -0.000022303 -0.000001598 7 1 -0.000011165 -0.000109710 0.000073849 8 1 0.000085349 0.000034579 -0.000082135 9 1 -0.000023963 -0.000031404 -0.000036029 10 1 -0.000105352 0.000000535 -0.000091933 11 1 0.000020728 0.000097898 0.000102175 12 1 0.000116202 0.000005138 0.000086883 13 1 0.000038481 -0.000008839 0.000010537 14 1 0.000041402 0.000027161 0.000037665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776098 RMS 0.000234314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490379 RMS 0.000117459 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2175D-01 Trust test= 1.03D+00 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00320 0.01430 0.03643 0.04173 Eigenvalues --- 0.04373 0.05322 0.05416 0.05527 0.05588 Eigenvalues --- 0.07493 0.07845 0.11215 0.12673 0.12960 Eigenvalues --- 0.14174 0.15294 0.15705 0.16092 0.16983 Eigenvalues --- 0.22219 0.22374 0.28792 0.29111 0.32189 Eigenvalues --- 0.33332 0.33514 0.33814 0.33879 0.33989 Eigenvalues --- 0.34186 0.34528 0.34657 0.34731 0.34888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.77848354D-07 EMin= 2.94749471D-03 Quartic linear search produced a step of 0.05513. Iteration 1 RMS(Cart)= 0.00186839 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89791 0.00001 0.00000 0.00007 0.00007 2.89798 R2 2.07181 -0.00013 0.00003 -0.00042 -0.00039 2.07141 R3 2.07125 0.00002 0.00002 0.00000 0.00001 2.07127 R4 2.07377 -0.00002 -0.00001 -0.00004 -0.00005 2.07372 R5 2.90537 0.00017 -0.00001 0.00064 0.00062 2.90599 R6 2.07786 0.00001 -0.00002 0.00009 0.00007 2.07793 R7 2.07591 0.00002 0.00000 0.00002 0.00002 2.07593 R8 2.89781 -0.00012 0.00002 -0.00042 -0.00040 2.89741 R9 2.07801 -0.00003 -0.00001 -0.00006 -0.00007 2.07794 R10 2.07618 -0.00004 0.00001 -0.00021 -0.00020 2.07598 R11 2.07111 0.00005 -0.00001 0.00015 0.00014 2.07125 R12 2.07105 0.00000 0.00002 -0.00004 -0.00002 2.07103 R13 2.07404 -0.00011 0.00000 -0.00030 -0.00029 2.07374 A1 1.93989 -0.00005 0.00007 -0.00035 -0.00027 1.93961 A2 1.95444 -0.00001 0.00004 -0.00034 -0.00031 1.95413 A3 1.93732 -0.00006 -0.00006 -0.00017 -0.00023 1.93709 A4 1.87352 0.00005 -0.00003 0.00043 0.00039 1.87391 A5 1.87781 0.00007 -0.00001 0.00055 0.00054 1.87834 A6 1.87738 0.00002 0.00000 -0.00006 -0.00006 1.87732 A7 1.99528 -0.00006 -0.00012 0.00002 -0.00011 1.99518 A8 1.91323 -0.00027 -0.00112 -0.00033 -0.00145 1.91178 A9 1.89674 0.00028 0.00116 0.00018 0.00134 1.89808 A10 1.90417 0.00013 0.00007 0.00058 0.00064 1.90481 A11 1.89740 -0.00004 0.00001 0.00010 0.00011 1.89750 A12 1.85152 -0.00004 0.00004 -0.00061 -0.00056 1.85095 A13 1.99455 -0.00001 -0.00013 0.00015 0.00001 1.99457 A14 1.90517 0.00005 0.00012 -0.00019 -0.00008 1.90509 A15 1.89693 -0.00001 0.00000 0.00025 0.00024 1.89717 A16 1.91327 -0.00024 -0.00114 -0.00001 -0.00115 1.91213 A17 1.89778 0.00020 0.00121 -0.00052 0.00069 1.89846 A18 1.85060 0.00001 -0.00002 0.00034 0.00032 1.85092 A19 1.94005 -0.00002 0.00008 -0.00044 -0.00036 1.93969 A20 1.95279 0.00007 -0.00002 0.00038 0.00037 1.95316 A21 1.93707 -0.00008 -0.00007 -0.00007 -0.00014 1.93693 A22 1.87510 -0.00004 0.00003 -0.00048 -0.00044 1.87465 A23 1.87869 0.00003 0.00002 0.00004 0.00006 1.87875 A24 1.87678 0.00004 -0.00005 0.00057 0.00052 1.87730 D1 3.10424 0.00006 0.00126 0.00040 0.00166 3.10590 D2 -1.03492 -0.00001 0.00038 0.00093 0.00131 -1.03361 D3 0.98143 -0.00005 0.00048 0.00013 0.00060 0.98203 D4 -1.08358 0.00008 0.00129 0.00047 0.00176 -1.08181 D5 1.06045 0.00001 0.00041 0.00100 0.00142 1.06187 D6 3.07680 -0.00003 0.00051 0.00020 0.00070 3.07751 D7 1.01495 0.00005 0.00127 0.00005 0.00132 1.01626 D8 -3.12421 -0.00002 0.00039 0.00058 0.00097 -3.12324 D9 -1.10786 -0.00006 0.00049 -0.00022 0.00026 -1.10760 D10 1.19380 -0.00049 0.00000 0.00000 0.00000 1.19380 D11 -0.95544 -0.00021 0.00149 0.00005 0.00155 -0.95389 D12 -2.96644 -0.00025 0.00146 -0.00039 0.00107 -2.96536 D13 -0.95513 -0.00020 0.00151 -0.00003 0.00148 -0.95365 D14 -3.10437 0.00008 0.00300 0.00002 0.00302 -3.10135 D15 1.16782 0.00004 0.00297 -0.00042 0.00255 1.17037 D16 -2.96694 -0.00020 0.00142 0.00032 0.00174 -2.96520 D17 1.16701 0.00008 0.00292 0.00037 0.00328 1.17030 D18 -0.84399 0.00004 0.00288 -0.00007 0.00281 -0.84118 D19 3.09972 0.00009 0.00119 0.00295 0.00414 3.10386 D20 -1.08709 0.00007 0.00128 0.00230 0.00358 -1.08351 D21 1.00937 0.00011 0.00115 0.00325 0.00440 1.01377 D22 -1.03862 -0.00003 0.00036 0.00281 0.00317 -1.03545 D23 1.05776 -0.00005 0.00045 0.00216 0.00261 1.06036 D24 -3.12896 -0.00001 0.00032 0.00310 0.00343 -3.12554 D25 0.97724 -0.00003 0.00040 0.00292 0.00331 0.98055 D26 3.07361 -0.00006 0.00049 0.00227 0.00275 3.07636 D27 -1.11311 -0.00001 0.00036 0.00321 0.00357 -1.10954 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-1.012802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219573 -0.358908 -0.046627 2 6 0 0.169145 0.216508 1.320688 3 6 0 1.558057 -0.217022 1.818446 4 6 0 2.725961 0.359174 1.009230 5 1 0 3.689354 0.049157 1.430070 6 1 0 2.702545 0.027941 -0.035198 7 1 0 2.700533 1.456257 1.009314 8 1 0 1.615379 -1.315124 1.816696 9 1 0 1.668421 0.091204 2.867087 10 1 0 0.126216 1.314624 1.283189 11 1 0 -0.582439 -0.091783 2.060184 12 1 0 -1.230339 -0.046815 -0.333832 13 1 0 0.462191 -0.029189 -0.838994 14 1 0 -0.202640 -1.456023 -0.030545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533544 0.000000 3 C 2.580426 1.537786 0.000000 4 C 3.210397 2.579664 1.533242 0.000000 5 H 4.198436 3.525882 2.182685 1.096058 0.000000 6 H 2.947636 2.879601 2.192227 1.095944 1.766707 7 H 3.596785 2.835817 2.181699 1.097378 1.770518 8 H 2.784487 2.164142 1.099599 2.165333 2.512392 9 H 3.500979 2.157517 1.098559 2.154491 2.480112 10 H 2.165338 1.099595 2.163933 2.783274 3.784037 11 H 2.154456 1.098533 2.157740 3.500482 4.320315 12 H 1.096145 2.182963 3.526531 4.197731 5.227230 13 H 1.096067 2.193278 2.880658 2.948120 3.945804 14 H 1.097363 2.182066 2.837947 3.598996 4.421151 6 7 8 9 10 6 H 0.000000 7 H 1.769491 0.000000 8 H 2.532838 3.083825 0.000000 9 H 3.081668 2.525856 1.756101 0.000000 10 H 3.167202 2.592717 3.068845 2.526635 0.000000 11 H 3.898215 3.778712 2.527103 2.398113 1.756102 12 H 3.944914 4.417581 3.785694 4.320617 2.511675 13 H 2.380869 3.260823 3.167990 3.899297 2.534239 14 H 3.262250 4.241592 2.595639 3.780350 3.083914 11 12 13 14 11 H 0.000000 12 H 2.480545 0.000000 13 H 3.082272 1.766396 0.000000 14 H 2.525182 1.770314 1.769589 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4566089 4.6210896 3.9930838 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7898101196 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000097 -0.000516 0.000017 Rot= 1.000000 0.000058 0.000010 -0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456686713 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134663 0.000339780 -0.000205956 2 6 -0.000227352 -0.000619090 0.000165071 3 6 0.000086872 0.000595886 0.000277353 4 6 -0.000053728 -0.000300559 -0.000278607 5 1 0.000025337 -0.000015705 -0.000012149 6 1 0.000008740 -0.000004636 -0.000001670 7 1 0.000008548 -0.000015580 0.000011987 8 1 -0.000006657 -0.000004033 -0.000007426 9 1 0.000014744 -0.000004255 -0.000002599 10 1 -0.000001574 0.000009483 0.000012217 11 1 0.000001664 0.000005115 0.000013422 12 1 0.000004535 0.000005399 0.000020328 13 1 0.000004164 0.000004493 0.000011973 14 1 0.000000045 0.000003702 -0.000003944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619090 RMS 0.000172633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374033 RMS 0.000080291 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-06 DEPred=-1.01D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 4.0363D+00 3.9606D-02 Trust test= 1.06D+00 RLast= 1.32D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00317 0.01439 0.03641 0.04175 Eigenvalues --- 0.04366 0.05199 0.05417 0.05529 0.05585 Eigenvalues --- 0.07491 0.07840 0.11362 0.12505 0.12944 Eigenvalues --- 0.14132 0.15376 0.15699 0.16222 0.16932 Eigenvalues --- 0.22197 0.22368 0.28815 0.29376 0.32253 Eigenvalues --- 0.33324 0.33521 0.33824 0.33886 0.34002 Eigenvalues --- 0.34147 0.34382 0.34596 0.34709 0.34841 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.06553182D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06426 -0.06426 Iteration 1 RMS(Cart)= 0.00028119 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 0.00001 0.00000 0.00003 0.00003 2.89801 R2 2.07141 -0.00001 -0.00003 -0.00002 -0.00005 2.07137 R3 2.07127 0.00000 0.00000 0.00000 0.00000 2.07126 R4 2.07372 0.00000 0.00000 0.00001 0.00000 2.07372 R5 2.90599 -0.00001 0.00004 -0.00005 -0.00001 2.90598 R6 2.07793 0.00001 0.00000 0.00003 0.00003 2.07796 R7 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 R8 2.89741 0.00000 -0.00003 0.00003 0.00000 2.89741 R9 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 R10 2.07598 0.00000 -0.00001 0.00001 0.00000 2.07598 R11 2.07125 0.00002 0.00001 0.00006 0.00007 2.07132 R12 2.07103 0.00000 0.00000 -0.00001 -0.00001 2.07102 R13 2.07374 -0.00001 -0.00002 -0.00002 -0.00004 2.07370 A1 1.93961 0.00000 -0.00002 0.00001 -0.00001 1.93961 A2 1.95413 -0.00002 -0.00002 -0.00010 -0.00012 1.95401 A3 1.93709 0.00000 -0.00002 0.00002 0.00000 1.93709 A4 1.87391 0.00001 0.00003 0.00010 0.00012 1.87404 A5 1.87834 0.00000 0.00003 0.00003 0.00007 1.87841 A6 1.87732 0.00000 0.00000 -0.00005 -0.00006 1.87727 A7 1.99518 -0.00001 -0.00001 -0.00002 -0.00003 1.99515 A8 1.91178 -0.00015 -0.00009 0.00005 -0.00005 1.91173 A9 1.89808 0.00016 0.00009 0.00000 0.00008 1.89817 A10 1.90481 0.00001 0.00004 0.00000 0.00004 1.90485 A11 1.89750 0.00000 0.00001 0.00001 0.00002 1.89752 A12 1.85095 -0.00001 -0.00004 -0.00004 -0.00008 1.85088 A13 1.99457 0.00000 0.00000 0.00003 0.00003 1.99459 A14 1.90509 0.00000 0.00000 -0.00007 -0.00008 1.90501 A15 1.89717 0.00000 0.00002 0.00005 0.00006 1.89724 A16 1.91213 -0.00014 -0.00007 0.00010 0.00003 1.91216 A17 1.89846 0.00014 0.00004 -0.00010 -0.00006 1.89841 A18 1.85092 0.00000 0.00002 0.00000 0.00002 1.85093 A19 1.93969 0.00001 -0.00002 0.00000 -0.00002 1.93967 A20 1.95316 0.00001 0.00002 0.00007 0.00009 1.95325 A21 1.93693 0.00000 -0.00001 0.00001 0.00000 1.93693 A22 1.87465 -0.00001 -0.00003 -0.00012 -0.00014 1.87451 A23 1.87875 0.00000 0.00000 -0.00005 -0.00005 1.87870 A24 1.87730 0.00001 0.00003 0.00009 0.00012 1.87743 D1 3.10590 0.00007 0.00011 -0.00004 0.00007 3.10597 D2 -1.03361 -0.00004 0.00008 -0.00001 0.00007 -1.03354 D3 0.98203 -0.00004 0.00004 -0.00004 0.00000 0.98203 D4 -1.08181 0.00007 0.00011 0.00002 0.00014 -1.08168 D5 1.06187 -0.00003 0.00009 0.00005 0.00014 1.06200 D6 3.07751 -0.00003 0.00005 0.00002 0.00007 3.07757 D7 1.01626 0.00007 0.00008 -0.00010 -0.00002 1.01625 D8 -3.12324 -0.00004 0.00006 -0.00008 -0.00002 -3.12326 D9 -1.10760 -0.00004 0.00002 -0.00010 -0.00009 -1.10769 D10 1.19380 -0.00037 0.00000 0.00000 0.00000 1.19380 D11 -0.95389 -0.00019 0.00010 -0.00010 0.00000 -0.95389 D12 -2.96536 -0.00019 0.00007 -0.00008 -0.00001 -2.96537 D13 -0.95365 -0.00018 0.00009 -0.00005 0.00005 -0.95361 D14 -3.10135 0.00000 0.00019 -0.00014 0.00005 -3.10130 D15 1.17037 0.00000 0.00016 -0.00013 0.00004 1.17040 D16 -2.96520 -0.00018 0.00011 -0.00001 0.00010 -2.96509 D17 1.17030 0.00001 0.00021 -0.00010 0.00011 1.17040 D18 -0.84118 0.00001 0.00018 -0.00009 0.00010 -0.84108 D19 3.10386 0.00008 0.00027 0.00043 0.00070 3.10456 D20 -1.08351 0.00007 0.00023 0.00033 0.00056 -1.08296 D21 1.01377 0.00008 0.00028 0.00049 0.00077 1.01454 D22 -1.03545 -0.00004 0.00020 0.00043 0.00064 -1.03481 D23 1.06036 -0.00004 0.00017 0.00033 0.00050 1.06086 D24 -3.12554 -0.00003 0.00022 0.00049 0.00071 -3.12482 D25 0.98055 -0.00003 0.00021 0.00043 0.00064 0.98119 D26 3.07636 -0.00004 0.00018 0.00032 0.00050 3.07686 D27 -1.10954 -0.00003 0.00023 0.00049 0.00072 -1.10882 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001080 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.477126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5378 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.1318 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9637 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.987 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3674 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6212 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3152 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.5368 -DE/DX = -0.0001 ! ! A9 A(1,2,11) 108.7522 -DE/DX = 0.0002 ! ! A10 A(3,2,10) 109.1376 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7188 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0519 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2802 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1536 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7001 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5569 -DE/DX = -0.0001 ! ! A17 A(4,3,9) 108.7739 -DE/DX = 0.0001 ! ! A18 A(8,3,9) 106.0498 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1361 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.908 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9781 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4098 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6444 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5616 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.9548 -DE/DX = 0.0001 ! ! D2 D(12,1,2,10) -59.2213 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 56.2662 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -61.9834 -DE/DX = 0.0001 ! ! D5 D(13,1,2,10) 60.8405 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.3281 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.2276 -DE/DX = 0.0001 ! ! D8 D(14,1,2,10) -178.9485 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -63.461 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 68.3998 -DE/DX = -0.0004 ! ! D11 D(1,2,3,8) -54.6539 -DE/DX = -0.0002 ! ! D12 D(1,2,3,9) -169.9028 -DE/DX = -0.0002 ! ! D13 D(10,2,3,4) -54.6403 -DE/DX = -0.0002 ! ! D14 D(10,2,3,8) -177.6941 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 67.057 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -169.8933 -DE/DX = -0.0002 ! ! D17 D(11,2,3,8) 67.053 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -48.1959 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.8382 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -62.0808 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 58.0848 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -59.3266 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 60.7543 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -179.08 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 56.1814 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 176.2624 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -63.572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920107 RMS(Int)= 0.00637416 Iteration 2 RMS(Cart)= 0.00004552 RMS(Int)= 0.00637408 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637408 Iteration 1 RMS(Cart)= 0.00605416 RMS(Int)= 0.00419799 Iteration 2 RMS(Cart)= 0.00398497 RMS(Int)= 0.00464606 Iteration 3 RMS(Cart)= 0.00262359 RMS(Int)= 0.00534081 Iteration 4 RMS(Cart)= 0.00172758 RMS(Int)= 0.00591370 Iteration 5 RMS(Cart)= 0.00113772 RMS(Int)= 0.00632720 Iteration 6 RMS(Cart)= 0.00074932 RMS(Int)= 0.00661218 Iteration 7 RMS(Cart)= 0.00049354 RMS(Int)= 0.00680465 Iteration 8 RMS(Cart)= 0.00032508 RMS(Int)= 0.00693330 Iteration 9 RMS(Cart)= 0.00021413 RMS(Int)= 0.00701882 Iteration 10 RMS(Cart)= 0.00014105 RMS(Int)= 0.00707547 Iteration 11 RMS(Cart)= 0.00009291 RMS(Int)= 0.00711293 Iteration 12 RMS(Cart)= 0.00006120 RMS(Int)= 0.00713766 Iteration 13 RMS(Cart)= 0.00004031 RMS(Int)= 0.00715397 Iteration 14 RMS(Cart)= 0.00002656 RMS(Int)= 0.00716473 Iteration 15 RMS(Cart)= 0.00001749 RMS(Int)= 0.00717182 Iteration 16 RMS(Cart)= 0.00001152 RMS(Int)= 0.00717649 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00717957 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00718160 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00718294 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718382 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718440 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236514 -0.371736 -0.044282 2 6 0 0.177780 0.226767 1.305569 3 6 0 1.560897 -0.227197 1.801258 4 6 0 2.737512 0.371947 1.021789 5 1 0 3.696299 0.054414 1.447622 6 1 0 2.728975 0.066246 -0.030654 7 1 0 2.708707 1.468629 1.048419 8 1 0 1.602643 -1.325992 1.794305 9 1 0 1.676161 0.074762 2.851197 10 1 0 0.150100 1.325581 1.273775 11 1 0 -0.578371 -0.075096 2.043071 12 1 0 -1.247051 -0.052716 -0.324515 13 1 0 0.438726 -0.067165 -0.852198 14 1 0 -0.233053 -1.468444 -0.005652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533605 0.000000 3 C 2.580231 1.537792 0.000000 4 C 3.245674 2.579503 1.533286 0.000000 5 H 4.227812 3.525601 2.182728 1.096099 0.000000 6 H 2.997689 2.884416 2.192354 1.095975 1.766679 7 H 3.640778 2.830890 2.181756 1.097384 1.770510 8 H 2.770109 2.163367 1.099609 2.183507 2.531620 9 H 3.498784 2.158059 1.098562 2.135771 2.459958 10 H 2.183490 1.099622 2.163263 2.769046 3.771155 11 H 2.135862 1.098542 2.158258 3.498277 4.317886 12 H 1.096125 2.182986 3.526177 4.227246 5.252490 13 H 1.096102 2.193273 2.885430 2.998177 3.989453 14 H 1.097394 2.182161 2.832645 3.642380 4.457680 6 7 8 9 10 6 H 0.000000 7 H 1.769601 0.000000 8 H 2.556839 3.096713 0.000000 9 H 3.068152 2.501804 1.756285 0.000000 10 H 3.152468 2.572492 3.067844 2.526197 0.000000 11 H 3.906258 3.765276 2.526549 2.399676 1.756241 12 H 3.988645 4.455048 3.772451 4.318167 2.531060 13 H 2.436796 3.335239 3.153304 3.907240 2.557891 14 H 3.336093 4.288522 2.574863 3.766719 3.096823 11 12 13 14 11 H 0.000000 12 H 2.460304 0.000000 13 H 3.068735 1.766494 0.000000 14 H 2.501585 1.770353 1.769607 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6834658 4.5447018 3.9732963 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6597928948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001697 -0.002269 -0.004841 Rot= 1.000000 0.000156 0.000001 -0.000418 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456381461 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001470567 0.002646559 -0.001700104 2 6 -0.001913055 -0.003692979 0.001995532 3 6 0.000203949 0.003675796 0.002726672 4 6 -0.000062020 -0.002633819 -0.002263582 5 1 0.000022161 -0.000046970 -0.000066619 6 1 0.000225115 0.000189037 -0.000393518 7 1 -0.000335156 -0.000246999 0.000240072 8 1 0.001549786 0.000487984 -0.001090633 9 1 -0.001537280 -0.000936161 0.000812120 10 1 -0.000500881 -0.000485279 -0.001815151 11 1 0.000679701 0.000922746 0.001616765 12 1 0.000018338 0.000048259 -0.000037774 13 1 0.000070382 -0.000172265 -0.000422955 14 1 0.000108392 0.000244091 0.000399175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692979 RMS 0.001403690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941621 RMS 0.000841154 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00317 0.01438 0.03652 0.04171 Eigenvalues --- 0.04359 0.05200 0.05418 0.05529 0.05585 Eigenvalues --- 0.07485 0.07834 0.11354 0.12506 0.12947 Eigenvalues --- 0.14131 0.15387 0.15690 0.16219 0.16932 Eigenvalues --- 0.22229 0.22410 0.28830 0.29377 0.32231 Eigenvalues --- 0.33324 0.33519 0.33825 0.33887 0.34002 Eigenvalues --- 0.34150 0.34376 0.34598 0.34707 0.34844 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72024441D-04 EMin= 2.84092726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01945440 RMS(Int)= 0.00024245 Iteration 2 RMS(Cart)= 0.00026138 RMS(Int)= 0.00005372 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005372 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000204 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00004 0.00000 0.00033 0.00033 2.89842 R2 2.07138 0.00000 0.00000 -0.00019 -0.00019 2.07118 R3 2.07133 0.00031 0.00000 0.00027 0.00027 2.07160 R4 2.07377 -0.00022 0.00000 -0.00023 -0.00023 2.07354 R5 2.90601 -0.00011 0.00000 0.00005 0.00005 2.90606 R6 2.07798 -0.00042 0.00000 0.00001 0.00001 2.07799 R7 2.07594 0.00036 0.00000 0.00017 0.00017 2.07611 R8 2.89749 0.00007 0.00000 0.00037 0.00037 2.89786 R9 2.07796 -0.00043 0.00000 -0.00023 -0.00023 2.07773 R10 2.07598 0.00036 0.00000 0.00021 0.00021 2.07619 R11 2.07133 0.00001 0.00000 0.00063 0.00063 2.07195 R12 2.07109 0.00032 0.00000 0.00026 0.00026 2.07136 R13 2.07375 -0.00023 0.00000 -0.00055 -0.00055 2.07320 A1 1.93959 0.00007 0.00000 0.00116 0.00116 1.94075 A2 1.95401 0.00060 0.00000 -0.00098 -0.00098 1.95303 A3 1.93711 -0.00074 0.00000 -0.00116 -0.00116 1.93596 A4 1.87405 -0.00019 0.00000 0.00093 0.00093 1.87497 A5 1.87839 0.00024 0.00000 0.00077 0.00077 1.87917 A6 1.87727 0.00003 0.00000 -0.00065 -0.00065 1.87662 A7 1.99488 -0.00059 0.00000 -0.00228 -0.00238 1.99249 A8 1.93662 -0.00201 0.00000 -0.02113 -0.02111 1.91551 A9 1.87310 0.00236 0.00000 0.02219 0.02222 1.89532 A10 1.90387 0.00129 0.00000 0.00223 0.00207 1.90594 A11 1.89818 -0.00086 0.00000 0.00039 0.00030 1.89848 A12 1.85112 -0.00014 0.00000 -0.00058 -0.00045 1.85067 A13 1.99432 -0.00056 0.00000 -0.00161 -0.00172 1.99261 A14 1.90402 0.00128 0.00000 0.00147 0.00133 1.90536 A15 1.89790 -0.00086 0.00000 0.00079 0.00070 1.89859 A16 1.93705 -0.00202 0.00000 -0.02054 -0.02053 1.91653 A17 1.87333 0.00235 0.00000 0.02111 0.02113 1.89446 A18 1.85118 -0.00014 0.00000 -0.00042 -0.00030 1.85088 A19 1.93965 0.00007 0.00000 0.00096 0.00096 1.94062 A20 1.95325 0.00063 0.00000 0.00078 0.00078 1.95404 A21 1.93695 -0.00074 0.00000 -0.00125 -0.00125 1.93570 A22 1.87452 -0.00021 0.00000 -0.00111 -0.00111 1.87341 A23 1.87868 0.00024 0.00000 -0.00011 -0.00011 1.87857 A24 1.87743 0.00002 0.00000 0.00070 0.00070 1.87813 D1 3.09413 0.00011 0.00000 0.02171 0.02169 3.11582 D2 -1.02738 -0.00023 0.00000 0.00603 0.00612 -1.02126 D3 0.98771 -0.00011 0.00000 0.00690 0.00683 0.99454 D4 -1.09351 0.00032 0.00000 0.02303 0.02301 -1.07050 D5 1.06817 -0.00002 0.00000 0.00735 0.00743 1.07560 D6 3.08325 0.00010 0.00000 0.00822 0.00815 3.09140 D7 1.00444 0.00025 0.00000 0.02074 0.02071 1.02515 D8 -3.11707 -0.00009 0.00000 0.00506 0.00514 -3.11193 D9 -1.10199 0.00003 0.00000 0.00592 0.00586 -1.09613 D10 1.25663 -0.00294 0.00000 0.00000 0.00000 1.25663 D11 -0.92278 -0.00088 0.00000 0.02715 0.02717 -0.89562 D12 -2.93439 -0.00093 0.00000 0.02643 0.02642 -2.90796 D13 -0.92251 -0.00087 0.00000 0.02783 0.02785 -0.89466 D14 -3.10192 0.00120 0.00000 0.05498 0.05501 -3.04691 D15 1.16966 0.00114 0.00000 0.05426 0.05427 1.22393 D16 -2.93411 -0.00093 0.00000 0.02710 0.02710 -2.90701 D17 1.16966 0.00113 0.00000 0.05426 0.05426 1.22392 D18 -0.84194 0.00108 0.00000 0.05354 0.05352 -0.78842 D19 3.09274 0.00011 0.00000 0.02797 0.02795 3.12069 D20 -1.09478 0.00031 0.00000 0.02775 0.02773 -1.06705 D21 1.00274 0.00025 0.00000 0.02830 0.02829 1.03103 D22 -1.02865 -0.00022 0.00000 0.01227 0.01235 -1.01630 D23 1.06702 -0.00002 0.00000 0.01205 0.01213 1.07915 D24 -3.11864 -0.00008 0.00000 0.01260 0.01268 -3.10596 D25 0.98686 -0.00011 0.00000 0.01302 0.01296 0.99982 D26 3.08253 0.00009 0.00000 0.01280 0.01273 3.09527 D27 -1.10313 0.00003 0.00000 0.01335 0.01329 -1.08984 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.052157 0.001800 NO RMS Displacement 0.019489 0.001200 NO Predicted change in Energy=-1.898996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234091 -0.378247 -0.041081 2 6 0 0.175567 0.225074 1.308239 3 6 0 1.559910 -0.224603 1.804500 4 6 0 2.733383 0.377931 1.022530 5 1 0 3.694658 0.042385 1.429367 6 1 0 2.709576 0.093847 -0.035863 7 1 0 2.715654 1.473739 1.072517 8 1 0 1.615670 -1.322225 1.773103 9 1 0 1.664510 0.054694 2.861918 10 1 0 0.152344 1.322743 1.246885 11 1 0 -0.576701 -0.052896 2.059114 12 1 0 -1.236499 -0.046850 -0.335395 13 1 0 0.455411 -0.091218 -0.843551 14 1 0 -0.246583 -1.474375 0.007422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533779 0.000000 3 C 2.578413 1.537819 0.000000 4 C 3.241754 2.578258 1.533480 0.000000 5 H 4.215948 3.525911 2.183840 1.096430 0.000000 6 H 2.981287 2.871416 2.193189 1.096114 1.766333 7 H 3.656630 2.840205 2.180804 1.097091 1.770471 8 H 2.757530 2.164285 1.099486 2.168680 2.510479 9 H 3.495644 2.158680 1.098672 2.151817 2.484725 10 H 2.168307 1.099627 2.164822 2.757674 3.771022 11 H 2.152686 1.098630 2.158568 3.495249 4.318584 12 H 1.096024 2.183897 3.525713 4.217151 5.238193 13 H 1.096246 2.192841 2.872261 2.981864 3.959385 14 H 1.097272 2.181390 2.838104 3.652626 4.455993 6 7 8 9 10 6 H 0.000000 7 H 1.769928 0.000000 8 H 2.544454 3.085158 0.000000 9 H 3.080718 2.514070 1.756077 0.000000 10 H 3.113689 2.573666 3.068238 2.550084 0.000000 11 H 3.900009 3.760796 2.549409 2.383085 1.756020 12 H 3.959927 4.462502 3.769246 4.318446 2.511629 13 H 2.401639 3.350986 3.115840 3.900476 2.541861 14 H 3.346651 4.312847 2.570752 3.760116 3.085333 11 12 13 14 11 H 0.000000 12 H 2.483756 0.000000 13 H 3.080939 1.767131 0.000000 14 H 2.517741 1.770674 1.769202 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6568731 4.5548065 3.9802453 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6970365570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001283 -0.004609 0.002657 Rot= 1.000000 0.000379 0.000020 -0.000813 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456577461 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593134 0.000776969 -0.000326176 2 6 -0.000802531 -0.001227732 0.000420152 3 6 0.000373399 0.001327328 0.000799390 4 6 0.000215371 -0.001012534 -0.000483448 5 1 -0.000173621 0.000049304 -0.000013971 6 1 -0.000114027 0.000061818 -0.000070972 7 1 -0.000049225 0.000061687 -0.000061057 8 1 0.000148388 0.000040497 -0.000078570 9 1 -0.000078487 -0.000091367 -0.000022581 10 1 -0.000025287 -0.000107746 -0.000092381 11 1 0.000044303 0.000031022 0.000005385 12 1 -0.000028413 0.000033498 -0.000049186 13 1 -0.000048970 0.000028605 -0.000069041 14 1 -0.000054032 0.000028653 0.000042457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327328 RMS 0.000419365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925562 RMS 0.000207480 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.90D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0363D+00 4.4064D-01 Trust test= 1.03D+00 RLast= 1.47D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00317 0.01409 0.03649 0.04175 Eigenvalues --- 0.04363 0.05206 0.05417 0.05528 0.05584 Eigenvalues --- 0.07492 0.07830 0.11261 0.12483 0.12948 Eigenvalues --- 0.14128 0.15300 0.15702 0.16186 0.16937 Eigenvalues --- 0.22202 0.22300 0.28818 0.29388 0.32256 Eigenvalues --- 0.33320 0.33519 0.33833 0.33874 0.34018 Eigenvalues --- 0.34141 0.34380 0.34601 0.34697 0.34847 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46686494D-06 EMin= 2.85232573D-03 Quartic linear search produced a step of 0.05823. Iteration 1 RMS(Cart)= 0.00203494 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 -0.00009 0.00002 -0.00036 -0.00034 2.89808 R2 2.07118 0.00004 -0.00001 0.00017 0.00015 2.07134 R3 2.07160 0.00003 0.00002 0.00003 0.00005 2.07165 R4 2.07354 -0.00002 -0.00001 0.00000 -0.00001 2.07353 R5 2.90606 0.00017 0.00000 0.00072 0.00072 2.90678 R6 2.07799 -0.00010 0.00000 -0.00027 -0.00027 2.07773 R7 2.07611 -0.00004 0.00001 -0.00018 -0.00017 2.07594 R8 2.89786 -0.00011 0.00002 -0.00034 -0.00032 2.89754 R9 2.07773 -0.00004 -0.00001 -0.00008 -0.00010 2.07763 R10 2.07619 -0.00005 0.00001 -0.00022 -0.00021 2.07598 R11 2.07195 -0.00017 0.00004 -0.00055 -0.00051 2.07144 R12 2.07136 0.00005 0.00002 0.00010 0.00011 2.07147 R13 2.07320 0.00006 -0.00003 0.00025 0.00022 2.07342 A1 1.94075 0.00003 0.00007 0.00003 0.00010 1.94085 A2 1.95303 0.00009 -0.00006 0.00059 0.00053 1.95357 A3 1.93596 -0.00006 -0.00007 0.00007 0.00000 1.93596 A4 1.87497 -0.00008 0.00005 -0.00073 -0.00067 1.87430 A5 1.87917 -0.00001 0.00005 -0.00041 -0.00037 1.87880 A6 1.87662 0.00002 -0.00004 0.00041 0.00037 1.87699 A7 1.99249 -0.00006 -0.00014 -0.00012 -0.00026 1.99223 A8 1.91551 -0.00040 -0.00123 0.00010 -0.00113 1.91438 A9 1.89532 0.00039 0.00129 -0.00049 0.00080 1.89612 A10 1.90594 0.00008 0.00012 -0.00016 -0.00005 1.90590 A11 1.89848 0.00000 0.00002 0.00045 0.00047 1.89895 A12 1.85067 0.00000 -0.00003 0.00025 0.00023 1.85090 A13 1.99261 -0.00013 -0.00010 -0.00058 -0.00069 1.99192 A14 1.90536 0.00016 0.00008 0.00047 0.00053 1.90589 A15 1.89859 -0.00003 0.00004 0.00003 0.00007 1.89866 A16 1.91653 -0.00043 -0.00120 -0.00037 -0.00156 1.91496 A17 1.89446 0.00047 0.00123 0.00037 0.00160 1.89606 A18 1.85088 -0.00002 -0.00002 0.00014 0.00013 1.85101 A19 1.94062 -0.00004 0.00006 0.00015 0.00020 1.94082 A20 1.95404 -0.00007 0.00005 -0.00078 -0.00074 1.95330 A21 1.93570 0.00000 -0.00007 0.00007 0.00000 1.93570 A22 1.87341 0.00010 -0.00006 0.00108 0.00101 1.87442 A23 1.87857 0.00004 -0.00001 0.00037 0.00036 1.87893 A24 1.87813 -0.00003 0.00004 -0.00084 -0.00080 1.87733 D1 3.11582 0.00017 0.00126 0.00281 0.00407 3.11989 D2 -1.02126 -0.00007 0.00036 0.00259 0.00295 -1.01831 D3 0.99454 -0.00008 0.00040 0.00266 0.00306 0.99760 D4 -1.07050 0.00015 0.00134 0.00230 0.00364 -1.06686 D5 1.07560 -0.00009 0.00043 0.00208 0.00252 1.07813 D6 3.09140 -0.00009 0.00047 0.00216 0.00263 3.09403 D7 1.02515 0.00020 0.00121 0.00326 0.00447 1.02962 D8 -3.11193 -0.00005 0.00030 0.00305 0.00335 -3.10858 D9 -1.09613 -0.00005 0.00034 0.00312 0.00346 -1.09267 D10 1.25663 -0.00093 0.00000 0.00000 0.00000 1.25663 D11 -0.89562 -0.00039 0.00158 0.00054 0.00212 -0.89349 D12 -2.90796 -0.00043 0.00154 0.00010 0.00164 -2.90632 D13 -0.89466 -0.00042 0.00162 0.00008 0.00170 -0.89296 D14 -3.04691 0.00011 0.00320 0.00062 0.00382 -3.04309 D15 1.22393 0.00007 0.00316 0.00018 0.00334 1.22727 D16 -2.90701 -0.00046 0.00158 -0.00038 0.00120 -2.90582 D17 1.22392 0.00007 0.00316 0.00016 0.00332 1.22724 D18 -0.78842 0.00003 0.00312 -0.00028 0.00284 -0.78559 D19 3.12069 0.00013 0.00163 -0.00112 0.00051 3.12120 D20 -1.06705 0.00019 0.00161 -0.00017 0.00144 -1.06560 D21 1.03103 0.00011 0.00165 -0.00172 -0.00008 1.03095 D22 -1.01630 -0.00008 0.00072 -0.00121 -0.00048 -1.01678 D23 1.07915 -0.00003 0.00071 -0.00026 0.00045 1.07960 D24 -3.10596 -0.00011 0.00074 -0.00182 -0.00107 -3.10703 D25 0.99982 -0.00008 0.00075 -0.00104 -0.00029 0.99953 D26 3.09527 -0.00003 0.00074 -0.00009 0.00064 3.09591 D27 -1.08984 -0.00011 0.00077 -0.00165 -0.00088 -1.09072 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006658 0.001800 NO RMS Displacement 0.002035 0.001200 NO Predicted change in Energy=-1.322323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233513 -0.378505 -0.040681 2 6 0 0.175586 0.224787 1.308618 3 6 0 1.560316 -0.224868 1.805001 4 6 0 2.732929 0.378436 1.022663 5 1 0 3.694464 0.043178 1.428397 6 1 0 2.707298 0.095272 -0.035995 7 1 0 2.714524 1.474342 1.072800 8 1 0 1.617568 -1.322302 1.771573 9 1 0 1.664221 0.052705 2.862825 10 1 0 0.152818 1.322241 1.245801 11 1 0 -0.576828 -0.052100 2.059617 12 1 0 -1.234343 -0.044140 -0.337305 13 1 0 0.457876 -0.094529 -0.842648 14 1 0 -0.250107 -1.474519 0.009040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533600 0.000000 3 C 2.578365 1.538201 0.000000 4 C 3.240900 2.577864 1.533313 0.000000 5 H 4.214855 3.525596 2.183636 1.096160 0.000000 6 H 2.978733 2.869551 2.192561 1.096173 1.766820 7 H 3.655653 2.839579 2.180741 1.097207 1.770582 8 H 2.757084 2.164976 1.099435 2.167350 2.509144 9 H 3.495380 2.158983 1.098560 2.152774 2.485872 10 H 2.167215 1.099486 2.165018 2.756362 3.769960 11 H 2.153057 1.098541 2.159182 3.495015 4.318733 12 H 1.096106 2.183869 3.525941 4.215131 5.236264 13 H 1.096272 2.193080 2.870960 2.979756 3.956274 14 H 1.097267 2.181229 2.839848 3.655047 4.458432 6 7 8 9 10 6 H 0.000000 7 H 1.769551 0.000000 8 H 2.542504 3.084285 0.000000 9 H 3.081068 2.515627 1.756033 0.000000 10 H 3.110276 2.572043 3.068474 2.551633 0.000000 11 H 3.898563 3.759898 2.551814 2.382946 1.755988 12 H 3.955598 4.459567 3.770207 4.318783 2.509469 13 H 2.397209 3.350039 3.112308 3.899677 2.542030 14 H 3.348509 4.314673 2.572528 3.760473 3.084443 11 12 13 14 11 H 0.000000 12 H 2.485482 0.000000 13 H 3.081486 1.766781 0.000000 14 H 2.516920 1.770497 1.769458 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6542404 4.5563979 3.9815248 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7051489378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000121 -0.000286 0.000427 Rot= 1.000000 -0.000023 -0.000008 -0.000071 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456578875 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388193 0.000662317 -0.000400798 2 6 -0.000547115 -0.001228848 0.000368248 3 6 0.000181589 0.001247239 0.000616772 4 6 0.000027932 -0.000703179 -0.000547175 5 1 -0.000022495 -0.000001847 -0.000010485 6 1 -0.000020602 0.000012489 -0.000011816 7 1 -0.000002107 0.000007026 -0.000014215 8 1 0.000009625 -0.000014524 -0.000007147 9 1 0.000010423 -0.000022108 -0.000001845 10 1 0.000005924 -0.000003920 0.000015344 11 1 0.000004848 -0.000010260 -0.000003484 12 1 -0.000013278 0.000020920 -0.000000718 13 1 -0.000013968 0.000014184 -0.000005732 14 1 -0.000008969 0.000020511 0.000003049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247239 RMS 0.000360660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798553 RMS 0.000170948 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-06 DEPred=-1.32D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 4.0363D+00 4.0078D-02 Trust test= 1.07D+00 RLast= 1.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00309 0.01428 0.03647 0.04184 Eigenvalues --- 0.04356 0.05070 0.05417 0.05532 0.05579 Eigenvalues --- 0.07489 0.07824 0.11384 0.12319 0.12924 Eigenvalues --- 0.14141 0.15384 0.15694 0.16166 0.16827 Eigenvalues --- 0.22132 0.22216 0.28820 0.29474 0.32252 Eigenvalues --- 0.33338 0.33521 0.33685 0.33836 0.33949 Eigenvalues --- 0.34128 0.34353 0.34603 0.34697 0.34844 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.78250067D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07200 -0.07200 Iteration 1 RMS(Cart)= 0.00027072 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89808 0.00000 -0.00002 0.00001 -0.00002 2.89807 R2 2.07134 0.00001 0.00001 0.00004 0.00005 2.07139 R3 2.07165 0.00000 0.00000 0.00000 0.00001 2.07166 R4 2.07353 -0.00001 0.00000 -0.00004 -0.00004 2.07349 R5 2.90678 0.00001 0.00005 -0.00001 0.00004 2.90682 R6 2.07773 0.00000 -0.00002 0.00000 -0.00002 2.07771 R7 2.07594 -0.00001 -0.00001 -0.00001 -0.00002 2.07592 R8 2.89754 0.00001 -0.00002 0.00006 0.00003 2.89757 R9 2.07763 0.00001 -0.00001 0.00003 0.00003 2.07766 R10 2.07598 0.00000 -0.00002 0.00001 -0.00001 2.07597 R11 2.07144 -0.00002 -0.00004 -0.00004 -0.00008 2.07136 R12 2.07147 0.00000 0.00001 0.00000 0.00001 2.07148 R13 2.07342 0.00001 0.00002 0.00002 0.00003 2.07345 A1 1.94085 0.00000 0.00001 -0.00001 0.00000 1.94085 A2 1.95357 0.00001 0.00004 0.00005 0.00009 1.95365 A3 1.93596 -0.00001 0.00000 -0.00003 -0.00003 1.93593 A4 1.87430 -0.00001 -0.00005 -0.00007 -0.00012 1.87418 A5 1.87880 0.00000 -0.00003 0.00003 0.00000 1.87880 A6 1.87699 0.00000 0.00003 0.00003 0.00006 1.87704 A7 1.99223 0.00000 -0.00002 -0.00001 -0.00003 1.99220 A8 1.91438 -0.00031 -0.00008 0.00013 0.00005 1.91443 A9 1.89612 0.00031 0.00006 -0.00013 -0.00008 1.89604 A10 1.90590 0.00001 0.00000 -0.00004 -0.00004 1.90586 A11 1.89895 0.00000 0.00003 0.00001 0.00005 1.89900 A12 1.85090 0.00000 0.00002 0.00003 0.00005 1.85096 A13 1.99192 -0.00001 -0.00005 0.00000 -0.00005 1.99187 A14 1.90589 0.00002 0.00004 0.00002 0.00006 1.90595 A15 1.89866 0.00000 0.00000 0.00006 0.00007 1.89873 A16 1.91496 -0.00032 -0.00011 0.00002 -0.00009 1.91487 A17 1.89606 0.00032 0.00012 -0.00004 0.00008 1.89614 A18 1.85101 -0.00001 0.00001 -0.00008 -0.00007 1.85094 A19 1.94082 -0.00001 0.00001 -0.00003 -0.00002 1.94080 A20 1.95330 -0.00001 -0.00005 -0.00007 -0.00013 1.95317 A21 1.93570 0.00001 0.00000 0.00005 0.00005 1.93574 A22 1.87442 0.00002 0.00007 0.00008 0.00015 1.87457 A23 1.87893 0.00001 0.00003 0.00007 0.00010 1.87903 A24 1.87733 -0.00001 -0.00006 -0.00009 -0.00015 1.87718 D1 3.11989 0.00015 0.00029 0.00034 0.00063 3.12052 D2 -1.01831 -0.00008 0.00021 0.00039 0.00060 -1.01771 D3 0.99760 -0.00007 0.00022 0.00042 0.00065 0.99824 D4 -1.06686 0.00015 0.00026 0.00028 0.00054 -1.06632 D5 1.07813 -0.00008 0.00018 0.00033 0.00051 1.07863 D6 3.09403 -0.00007 0.00019 0.00036 0.00055 3.09458 D7 1.02962 0.00016 0.00032 0.00033 0.00065 1.03027 D8 -3.10858 -0.00007 0.00024 0.00038 0.00062 -3.10796 D9 -1.09267 -0.00007 0.00025 0.00042 0.00067 -1.09201 D10 1.25663 -0.00080 0.00000 0.00000 0.00000 1.25664 D11 -0.89349 -0.00039 0.00015 -0.00005 0.00010 -0.89339 D12 -2.90632 -0.00039 0.00012 0.00000 0.00012 -2.90620 D13 -0.89296 -0.00040 0.00012 -0.00014 -0.00002 -0.89298 D14 -3.04309 0.00001 0.00028 -0.00019 0.00008 -3.04300 D15 1.22727 0.00001 0.00024 -0.00014 0.00010 1.22737 D16 -2.90582 -0.00040 0.00009 -0.00017 -0.00008 -2.90590 D17 1.22724 0.00001 0.00024 -0.00022 0.00002 1.22726 D18 -0.78559 0.00001 0.00020 -0.00017 0.00003 -0.78555 D19 3.12120 0.00015 0.00004 -0.00014 -0.00010 3.12110 D20 -1.06560 0.00016 0.00010 -0.00011 0.00000 -1.06561 D21 1.03095 0.00014 -0.00001 -0.00024 -0.00025 1.03071 D22 -1.01678 -0.00007 -0.00003 -0.00009 -0.00012 -1.01690 D23 1.07960 -0.00007 0.00003 -0.00006 -0.00002 1.07958 D24 -3.10703 -0.00008 -0.00008 -0.00019 -0.00027 -3.10730 D25 0.99953 -0.00008 -0.00002 -0.00019 -0.00021 0.99932 D26 3.09591 -0.00007 0.00005 -0.00016 -0.00011 3.09580 D27 -1.09072 -0.00008 -0.00006 -0.00029 -0.00036 -1.09107 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.647803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0994 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.2025 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.931 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9222 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3896 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6471 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5434 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1463 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.6859 -DE/DX = -0.0003 ! ! A9 A(1,2,11) 108.6397 -DE/DX = 0.0003 ! ! A10 A(3,2,10) 109.1998 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8017 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1285 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1996 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7852 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7192 -DE/DX = -0.0003 ! ! A17 A(4,3,9) 108.6362 -DE/DX = 0.0003 ! ! A18 A(8,3,9) 106.0551 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2008 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9158 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9072 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3962 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.655 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5629 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.7565 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -58.3447 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 57.1581 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -61.1267 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 61.772 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 177.2748 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 58.9928 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -178.1084 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -62.6056 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 71.9999 -DE/DX = -0.0008 ! ! D11 D(1,2,3,8) -51.1934 -DE/DX = -0.0004 ! ! D12 D(1,2,3,9) -166.5198 -DE/DX = -0.0004 ! ! D13 D(10,2,3,4) -51.1628 -DE/DX = -0.0004 ! ! D14 D(10,2,3,8) -174.3561 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 70.3175 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -166.4911 -DE/DX = -0.0004 ! ! D17 D(11,2,3,8) 70.3157 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -45.0107 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.8317 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -61.0547 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 59.0692 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -58.2572 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 61.8564 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -178.0197 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 57.269 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 177.3827 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -62.4934 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924308 RMS(Int)= 0.00637358 Iteration 2 RMS(Cart)= 0.00004626 RMS(Int)= 0.00637350 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637350 Iteration 1 RMS(Cart)= 0.00607991 RMS(Int)= 0.00419698 Iteration 2 RMS(Cart)= 0.00400087 RMS(Int)= 0.00464501 Iteration 3 RMS(Cart)= 0.00263347 RMS(Int)= 0.00533955 Iteration 4 RMS(Cart)= 0.00173376 RMS(Int)= 0.00591217 Iteration 5 RMS(Cart)= 0.00114158 RMS(Int)= 0.00632540 Iteration 6 RMS(Cart)= 0.00075174 RMS(Int)= 0.00661014 Iteration 7 RMS(Cart)= 0.00049505 RMS(Int)= 0.00680242 Iteration 8 RMS(Cart)= 0.00032603 RMS(Int)= 0.00693094 Iteration 9 RMS(Cart)= 0.00021472 RMS(Int)= 0.00701635 Iteration 10 RMS(Cart)= 0.00014142 RMS(Int)= 0.00707292 Iteration 11 RMS(Cart)= 0.00009314 RMS(Int)= 0.00711031 Iteration 12 RMS(Cart)= 0.00006134 RMS(Int)= 0.00713500 Iteration 13 RMS(Cart)= 0.00004040 RMS(Int)= 0.00715128 Iteration 14 RMS(Cart)= 0.00002661 RMS(Int)= 0.00716202 Iteration 15 RMS(Cart)= 0.00001753 RMS(Int)= 0.00716910 Iteration 16 RMS(Cart)= 0.00001154 RMS(Int)= 0.00717376 Iteration 17 RMS(Cart)= 0.00000760 RMS(Int)= 0.00717683 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00717885 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00718019 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718106 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718164 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250680 -0.391007 -0.038020 2 6 0 0.184542 0.234639 1.292841 3 6 0 1.563490 -0.234781 1.787124 4 6 0 2.744546 0.391008 1.035637 5 1 0 3.701602 0.049564 1.446663 6 1 0 2.734456 0.132948 -0.029723 7 1 0 2.721270 1.485401 1.111294 8 1 0 1.605809 -1.332747 1.748498 9 1 0 1.671719 0.036585 2.846124 10 1 0 0.176633 1.332614 1.235742 11 1 0 -0.571948 -0.036317 2.041892 12 1 0 -1.251183 -0.049837 -0.328034 13 1 0 0.433111 -0.132613 -0.855066 14 1 0 -0.280560 -1.485458 0.034735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533637 0.000000 3 C 2.578134 1.538236 0.000000 4 C 3.276532 2.577639 1.533375 0.000000 5 H 4.244870 3.525284 2.183641 1.096123 0.000000 6 H 3.030782 2.874296 2.192560 1.096215 1.766930 7 H 3.697880 2.834141 2.180878 1.097252 1.770636 8 H 2.743187 2.164330 1.099460 2.185458 2.528683 9 H 3.492383 2.159539 1.098560 2.134113 2.465580 10 H 2.185391 1.099487 2.164284 2.742415 3.757142 11 H 2.134257 1.098532 2.159720 3.492032 4.315658 12 H 1.096134 2.183911 3.525689 4.244972 5.262082 13 H 1.096313 2.193209 2.875650 3.031776 4.001772 14 H 1.097274 2.181257 2.834710 3.697863 4.495269 6 7 8 9 10 6 H 0.000000 7 H 1.769526 0.000000 8 H 2.565966 3.097135 0.000000 9 H 3.067441 2.492040 1.756188 0.000000 10 H 3.095652 2.552256 3.067509 2.551138 0.000000 11 H 3.905451 3.745254 2.551360 2.384564 1.756196 12 H 4.000965 4.495443 3.757691 4.315797 2.528878 13 H 2.459248 3.423479 3.097433 3.906608 2.565960 14 H 3.422531 4.358436 2.553173 3.745920 3.097252 11 12 13 14 11 H 0.000000 12 H 2.465378 0.000000 13 H 3.067863 1.766766 0.000000 14 H 2.492709 1.770513 1.769537 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8964821 4.4806692 3.9612910 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5772203380 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001822 -0.002082 -0.005000 Rot= 1.000000 0.000133 -0.000002 -0.000392 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456194249 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001687081 0.002931833 -0.002017824 2 6 -0.002273230 -0.004240197 0.002262458 3 6 0.000306553 0.004236741 0.003167928 4 6 -0.000013166 -0.002928706 -0.002644734 5 1 0.000021566 -0.000039396 -0.000059895 6 1 0.000225179 0.000191468 -0.000376929 7 1 -0.000327977 -0.000252091 0.000223542 8 1 0.001577229 0.000522230 -0.001064606 9 1 -0.001539661 -0.000986246 0.000780212 10 1 -0.000542690 -0.000527856 -0.001800529 11 1 0.000700189 0.000963710 0.001591244 12 1 0.000012481 0.000046230 -0.000036270 13 1 0.000050262 -0.000174263 -0.000409147 14 1 0.000116183 0.000256540 0.000384550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004240197 RMS 0.001573062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003377143 RMS 0.000910640 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00309 0.01429 0.03658 0.04180 Eigenvalues --- 0.04349 0.05071 0.05417 0.05532 0.05579 Eigenvalues --- 0.07483 0.07818 0.11379 0.12320 0.12923 Eigenvalues --- 0.14140 0.15397 0.15686 0.16164 0.16826 Eigenvalues --- 0.22184 0.22237 0.28835 0.29474 0.32230 Eigenvalues --- 0.33337 0.33520 0.33686 0.33838 0.33949 Eigenvalues --- 0.34129 0.34347 0.34606 0.34696 0.34846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74773086D-04 EMin= 2.83742502D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01947731 RMS(Int)= 0.00024259 Iteration 2 RMS(Cart)= 0.00026103 RMS(Int)= 0.00005523 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005523 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89815 0.00005 0.00000 0.00009 0.00009 2.89824 R2 2.07139 0.00001 0.00000 0.00033 0.00033 2.07173 R3 2.07173 0.00030 0.00000 0.00036 0.00036 2.07209 R4 2.07355 -0.00023 0.00000 -0.00062 -0.00062 2.07293 R5 2.90684 -0.00001 0.00000 0.00088 0.00088 2.90773 R6 2.07773 -0.00043 0.00000 -0.00027 -0.00027 2.07746 R7 2.07592 0.00036 0.00000 -0.00005 -0.00005 2.07587 R8 2.89766 0.00008 0.00000 0.00060 0.00060 2.89825 R9 2.07768 -0.00043 0.00000 -0.00001 -0.00001 2.07767 R10 2.07598 0.00036 0.00000 0.00011 0.00011 2.07608 R11 2.07137 0.00001 0.00000 -0.00030 -0.00030 2.07107 R12 2.07155 0.00031 0.00000 0.00042 0.00042 2.07196 R13 2.07351 -0.00023 0.00000 -0.00017 -0.00017 2.07333 A1 1.94083 0.00006 0.00000 0.00112 0.00112 1.94195 A2 1.95366 0.00059 0.00000 0.00005 0.00005 1.95371 A3 1.93595 -0.00073 0.00000 -0.00136 -0.00136 1.93459 A4 1.87419 -0.00019 0.00000 -0.00048 -0.00048 1.87371 A5 1.87878 0.00024 0.00000 0.00062 0.00062 1.87940 A6 1.87705 0.00003 0.00000 0.00007 0.00007 1.87712 A7 1.99188 -0.00049 0.00000 -0.00232 -0.00243 1.98946 A8 1.93937 -0.00222 0.00000 -0.02080 -0.02078 1.91858 A9 1.87095 0.00250 0.00000 0.02135 0.02138 1.89233 A10 1.90486 0.00128 0.00000 0.00199 0.00184 1.90670 A11 1.89964 -0.00088 0.00000 0.00078 0.00069 1.90034 A12 1.85123 -0.00014 0.00000 -0.00012 0.00001 1.85124 A13 1.99155 -0.00044 0.00000 -0.00190 -0.00201 1.98954 A14 1.90495 0.00127 0.00000 0.00238 0.00223 1.90718 A15 1.89937 -0.00090 0.00000 0.00128 0.00118 1.90055 A16 1.93981 -0.00224 0.00000 -0.02176 -0.02174 1.91807 A17 1.87103 0.00249 0.00000 0.02202 0.02204 1.89307 A18 1.85122 -0.00014 0.00000 -0.00121 -0.00107 1.85014 A19 1.94079 0.00006 0.00000 0.00078 0.00078 1.94158 A20 1.95318 0.00061 0.00000 -0.00078 -0.00078 1.95239 A21 1.93576 -0.00072 0.00000 -0.00069 -0.00069 1.93508 A22 1.87458 -0.00020 0.00000 0.00075 0.00075 1.87533 A23 1.87901 0.00023 0.00000 0.00093 0.00093 1.87994 A24 1.87718 0.00002 0.00000 -0.00094 -0.00095 1.87623 D1 3.10874 0.00018 0.00000 0.02568 0.02565 3.13439 D2 -1.01155 -0.00025 0.00000 0.00993 0.01002 -1.00153 D3 1.00387 -0.00016 0.00000 0.01112 0.01106 1.01493 D4 -1.07810 0.00038 0.00000 0.02587 0.02584 -1.05226 D5 1.08480 -0.00005 0.00000 0.01012 0.01021 1.09500 D6 3.10021 0.00004 0.00000 0.01131 0.01125 3.11146 D7 1.01851 0.00032 0.00000 0.02505 0.02503 1.04354 D8 -3.10177 -0.00012 0.00000 0.00931 0.00940 -3.09238 D9 -1.08636 -0.00002 0.00000 0.01050 0.01044 -1.07592 D10 1.31946 -0.00338 0.00000 0.00000 0.00000 1.31947 D11 -0.86228 -0.00110 0.00000 0.02825 0.02827 -0.83402 D12 -2.87523 -0.00113 0.00000 0.02770 0.02769 -2.84754 D13 -0.86187 -0.00109 0.00000 0.02760 0.02761 -0.83426 D14 -3.04362 0.00119 0.00000 0.05585 0.05588 -2.98774 D15 1.22662 0.00115 0.00000 0.05530 0.05530 1.28192 D16 -2.87493 -0.00114 0.00000 0.02623 0.02622 -2.84871 D17 1.22650 0.00114 0.00000 0.05448 0.05449 1.28100 D18 -0.78644 0.00111 0.00000 0.05393 0.05391 -0.73253 D19 3.10932 0.00018 0.00000 0.02407 0.02405 3.13337 D20 -1.07738 0.00038 0.00000 0.02503 0.02501 -1.05237 D21 1.01895 0.00032 0.00000 0.02283 0.02281 1.04176 D22 -1.01074 -0.00025 0.00000 0.00840 0.00849 -1.00225 D23 1.08574 -0.00005 0.00000 0.00936 0.00945 1.09519 D24 -3.10111 -0.00011 0.00000 0.00717 0.00725 -3.09386 D25 1.00494 -0.00016 0.00000 0.00817 0.00810 1.01304 D26 3.10143 0.00004 0.00000 0.00913 0.00906 3.11049 D27 -1.08543 -0.00002 0.00000 0.00693 0.00686 -1.07856 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.049647 0.001800 NO RMS Displacement 0.019514 0.001200 NO Predicted change in Energy=-1.914020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248116 -0.396915 -0.034533 2 6 0 0.182426 0.232874 1.295951 3 6 0 1.563013 -0.232771 1.790684 4 6 0 2.740697 0.397109 1.036683 5 1 0 3.699859 0.041472 1.429961 6 1 0 2.715181 0.158384 -0.033144 7 1 0 2.725748 1.490081 1.131283 8 1 0 1.620814 -1.328824 1.726458 9 1 0 1.660601 0.013760 2.856825 10 1 0 0.178946 1.328862 1.210186 11 1 0 -0.570050 -0.014941 2.056923 12 1 0 -1.238605 -0.040669 -0.340995 13 1 0 0.450446 -0.158885 -0.845503 14 1 0 -0.298149 -1.489537 0.048927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533685 0.000000 3 C 2.576538 1.538702 0.000000 4 C 3.272764 2.576615 1.533690 0.000000 5 H 4.233607 3.525184 2.184362 1.095963 0.000000 6 H 3.014878 2.861274 2.192451 1.096436 1.767465 7 H 3.709953 2.841860 2.180592 1.097160 1.771036 8 H 2.731747 2.166378 1.099454 2.169971 2.507599 9 H 3.488811 2.160864 1.098616 2.150926 2.489032 10 H 2.170256 1.099344 2.165944 2.731453 3.755329 11 H 2.150287 1.098505 2.160623 3.488800 4.316062 12 H 1.096311 2.184890 3.525623 4.233732 5.247042 13 H 1.096504 2.193430 2.862297 3.016124 3.971972 14 H 1.096946 2.180073 2.842024 3.710752 4.498367 6 7 8 9 10 6 H 0.000000 7 H 1.769017 0.000000 8 H 2.550613 3.085667 0.000000 9 H 3.079769 2.508298 1.755518 0.000000 10 H 3.057511 2.553119 3.067379 2.576084 0.000000 11 H 3.897585 3.739544 2.575923 2.369909 1.756065 12 H 3.970745 4.497431 3.756325 4.316758 2.508231 13 H 2.426852 3.435662 3.058350 3.898912 2.552050 14 H 3.435482 4.381047 2.553891 3.739103 3.085371 11 12 13 14 11 H 0.000000 12 H 2.489505 0.000000 13 H 3.079970 1.766747 0.000000 14 H 2.506075 1.770795 1.769473 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8671040 4.4900175 3.9679936 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6084084069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001075 -0.004217 0.003116 Rot= 1.000000 0.000293 0.000000 -0.000801 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456392859 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525308 0.001311747 -0.000774092 2 6 -0.000915088 -0.002005747 0.000645267 3 6 0.000466980 0.001871836 0.001123828 4 6 -0.000299892 -0.001080500 -0.000997485 5 1 0.000106688 -0.000009728 -0.000020259 6 1 0.000047906 -0.000037177 -0.000012299 7 1 0.000008657 -0.000055570 0.000089209 8 1 0.000064108 0.000111529 -0.000106377 9 1 -0.000079249 -0.000019819 -0.000020245 10 1 -0.000060910 -0.000059137 -0.000106586 11 1 0.000028741 0.000106045 0.000099533 12 1 0.000059966 -0.000047524 0.000066422 13 1 0.000056911 -0.000003238 0.000027581 14 1 -0.000010125 -0.000082717 -0.000014496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005747 RMS 0.000602250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347071 RMS 0.000292485 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.91D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0363D+00 4.4180D-01 Trust test= 1.04D+00 RLast= 1.47D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00309 0.01387 0.03656 0.04185 Eigenvalues --- 0.04357 0.05077 0.05417 0.05531 0.05574 Eigenvalues --- 0.07480 0.07816 0.11253 0.12314 0.12924 Eigenvalues --- 0.14139 0.15305 0.15681 0.16220 0.16818 Eigenvalues --- 0.22126 0.22206 0.28824 0.29477 0.32250 Eigenvalues --- 0.33327 0.33520 0.33691 0.33840 0.33947 Eigenvalues --- 0.34146 0.34353 0.34589 0.34689 0.34835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.83330044D-07 EMin= 2.84463724D-03 Quartic linear search produced a step of 0.06506. Iteration 1 RMS(Cart)= 0.00164847 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89824 -0.00004 0.00001 -0.00013 -0.00012 2.89812 R2 2.07173 -0.00009 0.00002 -0.00033 -0.00031 2.07142 R3 2.07209 0.00002 0.00002 0.00000 0.00002 2.07211 R4 2.07293 0.00009 -0.00004 0.00034 0.00030 2.07323 R5 2.90773 0.00006 0.00006 0.00029 0.00034 2.90807 R6 2.07746 -0.00005 -0.00002 -0.00004 -0.00006 2.07740 R7 2.07587 0.00002 0.00000 0.00001 0.00001 2.07588 R8 2.89825 -0.00014 0.00004 -0.00057 -0.00053 2.89772 R9 2.07767 -0.00011 0.00000 -0.00028 -0.00028 2.07738 R10 2.07608 -0.00003 0.00001 -0.00019 -0.00018 2.07590 R11 2.07107 0.00009 -0.00002 0.00033 0.00031 2.07138 R12 2.07196 0.00001 0.00003 -0.00001 0.00001 2.07198 R13 2.07333 -0.00005 -0.00001 -0.00012 -0.00013 2.07320 A1 1.94195 0.00000 0.00007 0.00002 0.00010 1.94205 A2 1.95371 -0.00006 0.00000 -0.00072 -0.00072 1.95299 A3 1.93459 0.00003 -0.00009 0.00047 0.00038 1.93497 A4 1.87371 0.00006 -0.00003 0.00063 0.00060 1.87431 A5 1.87940 -0.00002 0.00004 -0.00015 -0.00010 1.87930 A6 1.87712 0.00000 0.00000 -0.00024 -0.00024 1.87688 A7 1.98946 -0.00005 -0.00016 0.00002 -0.00014 1.98931 A8 1.91858 -0.00061 -0.00135 -0.00046 -0.00181 1.91677 A9 1.89233 0.00062 0.00139 0.00037 0.00176 1.89408 A10 1.90670 0.00012 0.00012 0.00006 0.00017 1.90687 A11 1.90034 -0.00004 0.00005 0.00041 0.00045 1.90079 A12 1.85124 -0.00003 0.00000 -0.00043 -0.00042 1.85082 A13 1.98954 -0.00003 -0.00013 -0.00018 -0.00032 1.98922 A14 1.90718 0.00007 0.00014 -0.00030 -0.00017 1.90701 A15 1.90055 -0.00006 0.00008 -0.00017 -0.00010 1.90045 A16 1.91807 -0.00057 -0.00141 0.00030 -0.00111 1.91696 A17 1.89307 0.00058 0.00143 -0.00026 0.00118 1.89424 A18 1.85014 0.00002 -0.00007 0.00068 0.00062 1.85076 A19 1.94158 0.00007 0.00005 0.00028 0.00033 1.94191 A20 1.95239 0.00004 -0.00005 0.00023 0.00018 1.95258 A21 1.93508 -0.00008 -0.00004 -0.00011 -0.00015 1.93492 A22 1.87533 -0.00006 0.00005 -0.00062 -0.00057 1.87476 A23 1.87994 -0.00002 0.00006 -0.00055 -0.00049 1.87945 A24 1.87623 0.00005 -0.00006 0.00074 0.00068 1.87691 D1 3.13439 0.00023 0.00167 -0.00009 0.00157 3.13596 D2 -1.00153 -0.00012 0.00065 -0.00034 0.00031 -1.00122 D3 1.01493 -0.00014 0.00072 -0.00090 -0.00018 1.01475 D4 -1.05226 0.00026 0.00168 0.00024 0.00192 -1.05035 D5 1.09500 -0.00009 0.00066 -0.00001 0.00066 1.09566 D6 3.11146 -0.00011 0.00073 -0.00057 0.00016 3.11162 D7 1.04354 0.00023 0.00163 -0.00024 0.00139 1.04493 D8 -3.09238 -0.00012 0.00061 -0.00049 0.00013 -3.09225 D9 -1.07592 -0.00013 0.00068 -0.00104 -0.00037 -1.07628 D10 1.31947 -0.00135 0.00000 0.00000 0.00000 1.31947 D11 -0.83402 -0.00064 0.00184 -0.00003 0.00181 -0.83221 D12 -2.84754 -0.00066 0.00180 -0.00058 0.00122 -2.84632 D13 -0.83426 -0.00061 0.00180 0.00053 0.00233 -0.83193 D14 -2.98774 0.00010 0.00364 0.00050 0.00414 -2.98360 D15 1.28192 0.00007 0.00360 -0.00005 0.00355 1.28547 D16 -2.84871 -0.00061 0.00171 0.00078 0.00249 -2.84622 D17 1.28100 0.00010 0.00355 0.00075 0.00430 1.28529 D18 -0.73253 0.00007 0.00351 0.00020 0.00371 -0.72882 D19 3.13337 0.00023 0.00156 0.00110 0.00266 3.13603 D20 -1.05237 0.00022 0.00163 0.00066 0.00228 -1.05009 D21 1.04176 0.00026 0.00148 0.00168 0.00316 1.04493 D22 -1.00225 -0.00014 0.00055 0.00080 0.00136 -1.00090 D23 1.09519 -0.00015 0.00061 0.00036 0.00098 1.09617 D24 -3.09386 -0.00010 0.00047 0.00138 0.00186 -3.09200 D25 1.01304 -0.00010 0.00053 0.00162 0.00215 1.01519 D26 3.11049 -0.00011 0.00059 0.00118 0.00177 3.11226 D27 -1.07856 -0.00006 0.00045 0.00221 0.00265 -1.07592 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005162 0.001800 NO RMS Displacement 0.001649 0.001200 NO Predicted change in Energy=-1.177367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247971 -0.397464 -0.034231 2 6 0 0.182240 0.232631 1.296140 3 6 0 1.563099 -0.232713 1.790959 4 6 0 2.740106 0.397493 1.036748 5 1 0 3.699801 0.040402 1.427859 6 1 0 2.713320 0.160671 -0.033479 7 1 0 2.726393 1.490180 1.134015 8 1 0 1.621636 -1.328477 1.725031 9 1 0 1.660041 0.012831 2.857288 10 1 0 0.179094 1.328394 1.207928 11 1 0 -0.570154 -0.012784 2.057979 12 1 0 -1.237697 -0.040454 -0.341682 13 1 0 0.452081 -0.160532 -0.844255 14 1 0 -0.299180 -1.490178 0.049406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533620 0.000000 3 C 2.576516 1.538883 0.000000 4 C 3.272240 2.576265 1.533408 0.000000 5 H 4.232533 3.525271 2.184475 1.096128 0.000000 6 H 3.013430 2.859970 2.192335 1.096443 1.767234 7 H 3.711447 2.842609 2.180181 1.097092 1.770797 8 H 2.730790 2.166302 1.099305 2.168798 2.506175 9 H 3.488515 2.160878 1.098521 2.151482 2.490913 10 H 2.168854 1.099312 2.166207 2.730322 3.755353 11 H 2.151540 1.098510 2.161119 3.488418 4.316526 12 H 1.096149 2.184779 3.525561 4.232586 5.245637 13 H 1.096516 2.192870 2.860755 3.014070 3.968697 14 H 1.097105 2.180409 2.842940 3.711523 4.498295 6 7 8 9 10 6 H 0.000000 7 H 1.769408 0.000000 8 H 2.549841 3.084577 0.000000 9 H 3.080225 2.507855 1.755730 0.000000 10 H 3.054009 2.553502 3.067130 2.577655 0.000000 11 H 3.896855 3.738961 2.577953 2.369245 1.755767 12 H 3.968121 4.498281 3.755808 4.316612 2.506458 13 H 2.423578 3.436698 3.055025 3.897517 2.550074 14 H 3.436179 4.383263 2.554094 3.739222 3.084682 11 12 13 14 11 H 0.000000 12 H 2.490934 0.000000 13 H 3.080544 1.767017 0.000000 14 H 2.508084 1.770724 1.769457 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8669134 4.4910247 3.9688790 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6160063870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000172 -0.000448 0.000253 Rot= 1.000000 0.000020 -0.000005 -0.000068 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456394060 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577792 0.001028560 -0.000657416 2 6 -0.000824738 -0.001823353 0.000575218 3 6 0.000271172 0.001797638 0.000963807 4 6 -0.000038341 -0.001003019 -0.000893283 5 1 0.000009100 -0.000002860 -0.000012988 6 1 0.000001357 0.000005581 -0.000003949 7 1 0.000005142 -0.000001997 0.000007462 8 1 -0.000003243 -0.000001192 -0.000006569 9 1 0.000012421 -0.000010542 0.000001437 10 1 -0.000000761 0.000000872 0.000010231 11 1 0.000009981 -0.000004125 0.000008371 12 1 -0.000009386 0.000001008 0.000010399 13 1 -0.000002518 0.000009612 0.000006103 14 1 -0.000007979 0.000003818 -0.000008821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823353 RMS 0.000538971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209057 RMS 0.000258592 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-06 DEPred=-1.18D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 4.0363D+00 3.5935D-02 Trust test= 1.02D+00 RLast= 1.20D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00283 0.00308 0.01405 0.03646 0.04189 Eigenvalues --- 0.04360 0.05036 0.05412 0.05526 0.05573 Eigenvalues --- 0.07473 0.07818 0.11256 0.12262 0.12899 Eigenvalues --- 0.14133 0.15278 0.15685 0.16202 0.16779 Eigenvalues --- 0.22038 0.22216 0.28833 0.29554 0.32251 Eigenvalues --- 0.33311 0.33523 0.33662 0.33841 0.33955 Eigenvalues --- 0.34181 0.34355 0.34572 0.34696 0.34838 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.38181821D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01783 -0.01783 Iteration 1 RMS(Cart)= 0.00010146 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89812 0.00000 0.00000 -0.00002 -0.00002 2.89810 R2 2.07142 0.00000 -0.00001 0.00000 0.00000 2.07142 R3 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R4 2.07323 0.00000 0.00001 0.00000 0.00001 2.07324 R5 2.90807 0.00000 0.00001 0.00002 0.00003 2.90810 R6 2.07740 0.00000 0.00000 0.00001 0.00001 2.07741 R7 2.07588 0.00000 0.00000 -0.00001 -0.00001 2.07587 R8 2.89772 0.00001 -0.00001 0.00003 0.00002 2.89774 R9 2.07738 0.00000 -0.00001 -0.00001 -0.00002 2.07737 R10 2.07590 0.00000 0.00000 0.00002 0.00001 2.07592 R11 2.07138 0.00000 0.00001 0.00002 0.00002 2.07140 R12 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R13 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 A1 1.94205 0.00001 0.00000 0.00005 0.00005 1.94210 A2 1.95299 -0.00001 -0.00001 -0.00003 -0.00005 1.95294 A3 1.93497 0.00001 0.00001 0.00002 0.00002 1.93499 A4 1.87431 0.00000 0.00001 0.00005 0.00006 1.87437 A5 1.87930 -0.00001 0.00000 -0.00006 -0.00006 1.87923 A6 1.87688 0.00000 0.00000 -0.00003 -0.00003 1.87685 A7 1.98931 -0.00001 0.00000 -0.00005 -0.00005 1.98926 A8 1.91677 -0.00048 -0.00003 0.00001 -0.00002 1.91676 A9 1.89408 0.00049 0.00003 0.00004 0.00007 1.89415 A10 1.90687 0.00002 0.00000 0.00003 0.00003 1.90691 A11 1.90079 -0.00001 0.00001 -0.00003 -0.00002 1.90076 A12 1.85082 0.00000 -0.00001 0.00000 0.00000 1.85081 A13 1.98922 -0.00001 -0.00001 -0.00004 -0.00004 1.98918 A14 1.90701 0.00002 0.00000 -0.00002 -0.00002 1.90699 A15 1.90045 -0.00001 0.00000 0.00003 0.00003 1.90048 A16 1.91696 -0.00047 -0.00002 0.00009 0.00007 1.91703 A17 1.89424 0.00048 0.00002 -0.00005 -0.00003 1.89421 A18 1.85076 -0.00001 0.00001 -0.00001 0.00000 1.85076 A19 1.94191 0.00001 0.00001 0.00002 0.00003 1.94194 A20 1.95258 0.00001 0.00000 0.00006 0.00006 1.95263 A21 1.93492 0.00000 0.00000 -0.00001 -0.00002 1.93491 A22 1.87476 -0.00001 -0.00001 -0.00004 -0.00005 1.87471 A23 1.87945 0.00000 -0.00001 -0.00005 -0.00006 1.87939 A24 1.87691 0.00000 0.00001 0.00002 0.00003 1.87695 D1 3.13596 0.00022 0.00003 -0.00017 -0.00015 3.13582 D2 -1.00122 -0.00012 0.00001 -0.00016 -0.00015 -1.00137 D3 1.01475 -0.00011 0.00000 -0.00013 -0.00013 1.01462 D4 -1.05035 0.00023 0.00003 -0.00009 -0.00006 -1.05040 D5 1.09566 -0.00011 0.00001 -0.00007 -0.00006 1.09559 D6 3.11162 -0.00011 0.00000 -0.00004 -0.00004 3.11158 D7 1.04493 0.00022 0.00002 -0.00014 -0.00012 1.04481 D8 -3.09225 -0.00012 0.00000 -0.00013 -0.00012 -3.09237 D9 -1.07628 -0.00011 -0.00001 -0.00010 -0.00010 -1.07639 D10 1.31947 -0.00121 0.00000 0.00000 0.00000 1.31947 D11 -0.83221 -0.00060 0.00003 -0.00008 -0.00005 -0.83225 D12 -2.84632 -0.00060 0.00002 -0.00007 -0.00005 -2.84637 D13 -0.83193 -0.00059 0.00004 -0.00001 0.00003 -0.83189 D14 -2.98360 0.00001 0.00007 -0.00009 -0.00001 -2.98361 D15 1.28547 0.00001 0.00006 -0.00008 -0.00001 1.28546 D16 -2.84622 -0.00059 0.00004 -0.00001 0.00004 -2.84618 D17 1.28529 0.00001 0.00008 -0.00009 -0.00001 1.28528 D18 -0.72882 0.00001 0.00007 -0.00008 -0.00001 -0.72883 D19 3.13603 0.00023 0.00005 0.00010 0.00015 3.13618 D20 -1.05009 0.00023 0.00004 0.00010 0.00014 -1.04994 D21 1.04493 0.00023 0.00006 0.00016 0.00022 1.04514 D22 -1.00090 -0.00012 0.00002 0.00012 0.00015 -1.00075 D23 1.09617 -0.00012 0.00002 0.00012 0.00014 1.09631 D24 -3.09200 -0.00011 0.00003 0.00018 0.00021 -3.09179 D25 1.01519 -0.00011 0.00004 0.00013 0.00017 1.01535 D26 3.11226 -0.00011 0.00003 0.00013 0.00016 3.11242 D27 -1.07592 -0.00011 0.00005 0.00018 0.00023 -1.07569 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.761028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.2712 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8979 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8654 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.39 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6757 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9792 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.8231 -DE/DX = -0.0005 ! ! A9 A(1,2,11) 108.5231 -DE/DX = 0.0005 ! ! A10 A(3,2,10) 109.2557 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9071 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9741 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2636 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8878 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.8336 -DE/DX = -0.0005 ! ! A17 A(4,3,9) 108.5322 -DE/DX = 0.0005 ! ! A18 A(8,3,9) 106.0406 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.263 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8743 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8629 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4158 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6845 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5392 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.6775 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -57.3655 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 58.1408 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -60.1804 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 62.7766 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 178.2829 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 59.8702 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -177.1728 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -61.6665 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 75.5998 -DE/DX = -0.0012 ! ! D11 D(1,2,3,8) -47.682 -DE/DX = -0.0006 ! ! D12 D(1,2,3,9) -163.0821 -DE/DX = -0.0006 ! ! D13 D(10,2,3,4) -47.6659 -DE/DX = -0.0006 ! ! D14 D(10,2,3,8) -170.9477 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 73.6522 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -163.0764 -DE/DX = -0.0006 ! ! D17 D(11,2,3,8) 73.6418 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -41.7583 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.6811 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -60.1656 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 59.8698 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -57.3472 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 62.8061 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -177.1585 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 58.1659 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 178.3192 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -61.6454 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928121 RMS(Int)= 0.00637304 Iteration 2 RMS(Cart)= 0.00004709 RMS(Int)= 0.00637295 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637295 Iteration 1 RMS(Cart)= 0.00610292 RMS(Int)= 0.00419585 Iteration 2 RMS(Cart)= 0.00401487 RMS(Int)= 0.00464384 Iteration 3 RMS(Cart)= 0.00264204 RMS(Int)= 0.00533815 Iteration 4 RMS(Cart)= 0.00173901 RMS(Int)= 0.00591045 Iteration 5 RMS(Cart)= 0.00114481 RMS(Int)= 0.00632336 Iteration 6 RMS(Cart)= 0.00075372 RMS(Int)= 0.00660784 Iteration 7 RMS(Cart)= 0.00049627 RMS(Int)= 0.00679990 Iteration 8 RMS(Cart)= 0.00032677 RMS(Int)= 0.00692825 Iteration 9 RMS(Cart)= 0.00021517 RMS(Int)= 0.00701353 Iteration 10 RMS(Cart)= 0.00014169 RMS(Int)= 0.00707000 Iteration 11 RMS(Cart)= 0.00009330 RMS(Int)= 0.00710733 Iteration 12 RMS(Cart)= 0.00006144 RMS(Int)= 0.00713197 Iteration 13 RMS(Cart)= 0.00004046 RMS(Int)= 0.00714822 Iteration 14 RMS(Cart)= 0.00002664 RMS(Int)= 0.00715893 Iteration 15 RMS(Cart)= 0.00001754 RMS(Int)= 0.00716598 Iteration 16 RMS(Cart)= 0.00001155 RMS(Int)= 0.00717063 Iteration 17 RMS(Cart)= 0.00000761 RMS(Int)= 0.00717370 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00717571 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00717704 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00717792 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717849 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265391 -0.409719 -0.031295 2 6 0 0.191415 0.242180 1.279603 3 6 0 1.566469 -0.242241 1.772359 4 6 0 2.751687 0.409732 1.050073 5 1 0 3.707115 0.046864 1.446323 6 1 0 2.741066 0.198185 -0.025749 7 1 0 2.732464 1.499781 1.172933 8 1 0 1.610374 -1.338386 1.701559 9 1 0 1.667258 -0.002405 2.839639 10 1 0 0.202643 1.338325 1.196791 11 1 0 -0.564501 0.002562 2.039795 12 1 0 -1.255196 -0.047181 -0.331955 13 1 0 0.425702 -0.197865 -0.855876 14 1 0 -0.328295 -1.499833 0.075505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533655 0.000000 3 C 2.576223 1.538910 0.000000 4 C 3.308114 2.575995 1.533462 0.000000 5 H 4.262936 3.525065 2.184547 1.096143 0.000000 6 H 3.067305 2.864717 2.192452 1.096476 1.767242 7 H 3.752797 2.837228 2.180251 1.097119 1.770778 8 H 2.717296 2.165566 1.099306 2.186995 2.525942 9 H 3.484723 2.161398 1.098529 2.132695 2.470784 10 H 2.186985 1.099325 2.165523 2.716880 3.743189 11 H 2.132805 1.098507 2.161593 3.484601 4.312873 12 H 1.096150 2.184842 3.525334 4.263084 5.272158 13 H 1.096552 2.192898 2.865473 3.067902 4.015928 14 H 1.097138 2.180496 2.837425 3.752667 4.533866 6 7 8 9 10 6 H 0.000000 7 H 1.769482 0.000000 8 H 2.573540 3.097373 0.000000 9 H 3.066554 2.483774 1.755934 0.000000 10 H 3.039427 2.535080 3.066150 2.577131 0.000000 11 H 3.902758 3.723317 2.577329 2.370764 1.755969 12 H 4.015480 4.534227 3.743512 4.312975 2.526259 13 H 2.491360 3.509874 3.040511 3.903395 2.573533 14 H 3.509202 4.423830 2.535459 3.723568 3.097469 11 12 13 14 11 H 0.000000 12 H 2.470776 0.000000 13 H 3.066853 1.767094 0.000000 14 H 2.484234 1.770697 1.769493 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1251902 4.4162265 3.9482205 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4905636574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001867 -0.001934 -0.005248 Rot= 1.000000 0.000131 0.000001 -0.000357 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455934657 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001907545 0.003194320 -0.002344644 2 6 -0.002616053 -0.004723081 0.002535444 3 6 0.000396109 0.004723736 0.003611260 4 6 0.000031579 -0.003186857 -0.003036257 5 1 0.000025028 -0.000029207 -0.000052285 6 1 0.000234420 0.000198013 -0.000336937 7 1 -0.000322499 -0.000255215 0.000207495 8 1 0.001603147 0.000558291 -0.001033262 9 1 -0.001541751 -0.001029560 0.000745017 10 1 -0.000581893 -0.000570667 -0.001795971 11 1 0.000724993 0.001008848 0.001567476 12 1 0.000003687 0.000036268 -0.000032633 13 1 0.000013080 -0.000186243 -0.000403565 14 1 0.000122607 0.000261354 0.000368863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723736 RMS 0.001735363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777301 RMS 0.000978681 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00308 0.01404 0.03656 0.04184 Eigenvalues --- 0.04352 0.05038 0.05411 0.05526 0.05573 Eigenvalues --- 0.07466 0.07812 0.11251 0.12264 0.12896 Eigenvalues --- 0.14132 0.15291 0.15678 0.16198 0.16779 Eigenvalues --- 0.22066 0.22258 0.28846 0.29555 0.32229 Eigenvalues --- 0.33311 0.33521 0.33662 0.33843 0.33955 Eigenvalues --- 0.34183 0.34349 0.34574 0.34695 0.34841 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85637053D-04 EMin= 2.83572801D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01928062 RMS(Int)= 0.00024409 Iteration 2 RMS(Cart)= 0.00025984 RMS(Int)= 0.00005897 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005897 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000265 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89819 0.00006 0.00000 -0.00012 -0.00012 2.89807 R2 2.07142 0.00001 0.00000 0.00010 0.00010 2.07152 R3 2.07218 0.00028 0.00000 0.00034 0.00034 2.07252 R4 2.07329 -0.00023 0.00000 -0.00029 -0.00029 2.07300 R5 2.90812 0.00010 0.00000 0.00155 0.00155 2.90967 R6 2.07742 -0.00044 0.00000 -0.00025 -0.00025 2.07718 R7 2.07588 0.00036 0.00000 -0.00008 -0.00008 2.07580 R8 2.89782 0.00009 0.00000 0.00039 0.00039 2.89821 R9 2.07739 -0.00043 0.00000 -0.00039 -0.00039 2.07700 R10 2.07592 0.00036 0.00000 0.00015 0.00015 2.07607 R11 2.07141 0.00001 0.00000 0.00019 0.00019 2.07160 R12 2.07204 0.00028 0.00000 0.00029 0.00029 2.07233 R13 2.07325 -0.00022 0.00000 -0.00031 -0.00031 2.07295 A1 1.94209 0.00005 0.00000 0.00164 0.00164 1.94373 A2 1.95294 0.00061 0.00000 -0.00082 -0.00082 1.95212 A3 1.93501 -0.00071 0.00000 -0.00069 -0.00069 1.93432 A4 1.87438 -0.00020 0.00000 0.00059 0.00059 1.87497 A5 1.87921 0.00023 0.00000 -0.00023 -0.00023 1.87898 A6 1.87685 0.00002 0.00000 -0.00049 -0.00050 1.87636 A7 1.98890 -0.00033 0.00000 -0.00239 -0.00251 1.98639 A8 1.94173 -0.00244 0.00000 -0.02231 -0.02229 1.91944 A9 1.86902 0.00262 0.00000 0.02302 0.02305 1.89207 A10 1.90590 0.00126 0.00000 0.00261 0.00244 1.90834 A11 1.90140 -0.00093 0.00000 0.00061 0.00051 1.90191 A12 1.85111 -0.00013 0.00000 -0.00061 -0.00047 1.85064 A13 1.98882 -0.00032 0.00000 -0.00216 -0.00228 1.98654 A14 1.90598 0.00125 0.00000 0.00217 0.00201 1.90799 A15 1.90111 -0.00093 0.00000 0.00132 0.00122 1.90234 A16 1.94200 -0.00245 0.00000 -0.02160 -0.02158 1.92042 A17 1.86908 0.00262 0.00000 0.02207 0.02209 1.89117 A18 1.85105 -0.00013 0.00000 -0.00090 -0.00077 1.85028 A19 1.94192 0.00006 0.00000 0.00127 0.00127 1.94319 A20 1.95264 0.00061 0.00000 -0.00001 -0.00001 1.95262 A21 1.93492 -0.00070 0.00000 -0.00091 -0.00091 1.93401 A22 1.87471 -0.00020 0.00000 -0.00031 -0.00031 1.87441 A23 1.87937 0.00023 0.00000 -0.00010 -0.00010 1.87927 A24 1.87695 0.00002 0.00000 0.00004 0.00004 1.87699 D1 3.12408 0.00024 0.00000 0.02172 0.02169 -3.13741 D2 -0.99521 -0.00028 0.00000 0.00556 0.00566 -0.98955 D3 1.02020 -0.00021 0.00000 0.00638 0.00631 1.02652 D4 -1.06214 0.00043 0.00000 0.02304 0.02301 -1.03912 D5 1.10175 -0.00009 0.00000 0.00688 0.00698 1.10873 D6 3.11717 -0.00002 0.00000 0.00771 0.00764 3.12480 D7 1.03310 0.00039 0.00000 0.02138 0.02136 1.05446 D8 -3.08619 -0.00014 0.00000 0.00523 0.00532 -3.08087 D9 -1.07078 -0.00007 0.00000 0.00605 0.00598 -1.06480 D10 1.38230 -0.00378 0.00000 0.00000 0.00000 1.38230 D11 -0.80114 -0.00130 0.00000 0.02839 0.02841 -0.77273 D12 -2.81541 -0.00131 0.00000 0.02756 0.02756 -2.78785 D13 -0.80078 -0.00130 0.00000 0.02915 0.02917 -0.77161 D14 -2.98422 0.00118 0.00000 0.05755 0.05758 -2.92664 D15 1.28470 0.00116 0.00000 0.05672 0.05673 1.34142 D16 -2.81523 -0.00132 0.00000 0.02813 0.02812 -2.78711 D17 1.28452 0.00116 0.00000 0.05653 0.05653 1.34105 D18 -0.72975 0.00115 0.00000 0.05570 0.05568 -0.67408 D19 3.12444 0.00024 0.00000 0.02445 0.02443 -3.13431 D20 -1.06168 0.00044 0.00000 0.02493 0.02491 -1.03677 D21 1.03343 0.00039 0.00000 0.02435 0.02433 1.05776 D22 -0.99459 -0.00028 0.00000 0.00845 0.00854 -0.98605 D23 1.10248 -0.00009 0.00000 0.00893 0.00902 1.11149 D24 -3.08560 -0.00013 0.00000 0.00835 0.00844 -3.07717 D25 1.02093 -0.00021 0.00000 0.00876 0.00869 1.02962 D26 3.11800 -0.00002 0.00000 0.00923 0.00917 3.12716 D27 -1.07008 -0.00007 0.00000 0.00865 0.00859 -1.06150 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.051814 0.001800 NO RMS Displacement 0.019315 0.001200 NO Predicted change in Energy=-1.968914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263090 -0.415247 -0.027713 2 6 0 0.189037 0.240803 1.282661 3 6 0 1.565810 -0.240567 1.776163 4 6 0 2.747630 0.415158 1.051274 5 1 0 3.705565 0.038569 1.428488 6 1 0 2.722153 0.223493 -0.028176 7 1 0 2.737718 1.502703 1.194329 8 1 0 1.624753 -1.333849 1.679839 9 1 0 1.656064 -0.025612 2.849748 10 1 0 0.204773 1.334031 1.169372 11 1 0 -0.562086 0.026597 2.055031 12 1 0 -1.243872 -0.041420 -0.343904 13 1 0 0.441534 -0.221500 -0.845506 14 1 0 -0.343181 -1.503159 0.088100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533590 0.000000 3 C 2.574754 1.539730 0.000000 4 C 3.304273 2.574945 1.533668 0.000000 5 H 4.251669 3.525357 2.185714 1.096243 0.000000 6 H 3.052812 2.852239 2.192742 1.096630 1.767248 7 H 3.765204 2.845342 2.179653 1.096957 1.770663 8 H 2.706199 2.167617 1.099099 2.171399 2.505292 9 H 3.480625 2.163079 1.098607 2.149489 2.494906 10 H 2.170687 1.099194 2.167942 2.706362 3.741779 11 H 2.149987 1.098464 2.162657 3.480334 4.313415 12 H 1.096202 2.185999 3.525430 4.252891 5.257823 13 H 1.096731 2.192390 2.852632 3.053062 3.986551 14 H 1.096987 2.179825 2.843931 3.763078 4.534965 6 7 8 9 10 6 H 0.000000 7 H 1.769502 0.000000 8 H 2.558693 3.085520 0.000000 9 H 3.079131 2.499227 1.755321 0.000000 10 H 3.000769 2.538677 3.065045 2.603563 0.000000 11 H 3.894193 3.715965 2.602662 2.356797 1.755519 12 H 3.987382 4.539112 3.740979 4.313850 2.506081 13 H 2.463183 3.522253 3.002448 3.894658 2.556456 14 H 3.520101 4.444197 2.536742 3.715754 3.085296 11 12 13 14 11 H 0.000000 12 H 2.494864 0.000000 13 H 3.079273 1.767662 0.000000 14 H 2.501378 1.770468 1.769194 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.0941002 4.4250938 3.9548357 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5182759667 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001291 -0.003945 0.003195 Rot= 1.000000 0.000289 0.000010 -0.000721 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456135403 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752531 0.001278298 -0.000955721 2 6 -0.001154297 -0.002437766 0.000895240 3 6 0.000448877 0.002576148 0.001414958 4 6 0.000071617 -0.001430221 -0.001149961 5 1 -0.000048728 -0.000011092 0.000006443 6 1 -0.000069661 0.000001038 -0.000031583 7 1 -0.000035675 0.000000828 -0.000030373 8 1 0.000101592 0.000014940 -0.000099727 9 1 -0.000071431 -0.000069478 -0.000045137 10 1 -0.000001416 -0.000065813 -0.000039583 11 1 -0.000025077 0.000045174 0.000017818 12 1 0.000038687 0.000070004 0.000009993 13 1 -0.000022579 0.000031178 -0.000028204 14 1 0.000015561 -0.000003238 0.000035837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576148 RMS 0.000747468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685646 RMS 0.000362478 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-1.97D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.0363D+00 4.4519D-01 Trust test= 1.02D+00 RLast= 1.48D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00308 0.01370 0.03655 0.04188 Eigenvalues --- 0.04361 0.05040 0.05417 0.05526 0.05568 Eigenvalues --- 0.07476 0.07807 0.11210 0.12234 0.12903 Eigenvalues --- 0.14139 0.15318 0.15681 0.16148 0.16783 Eigenvalues --- 0.22062 0.22217 0.28837 0.29556 0.32245 Eigenvalues --- 0.33313 0.33521 0.33661 0.33844 0.33954 Eigenvalues --- 0.34190 0.34355 0.34575 0.34691 0.34836 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.12701147D-07 EMin= 2.84842288D-03 Quartic linear search produced a step of 0.04432. Iteration 1 RMS(Cart)= 0.00133889 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89807 0.00000 -0.00001 0.00003 0.00002 2.89809 R2 2.07152 -0.00002 0.00000 -0.00002 -0.00002 2.07150 R3 2.07252 0.00002 0.00002 0.00003 0.00004 2.07256 R4 2.07300 0.00001 -0.00001 0.00005 0.00003 2.07304 R5 2.90967 0.00003 0.00007 -0.00002 0.00005 2.90972 R6 2.07718 -0.00006 -0.00001 -0.00012 -0.00013 2.07705 R7 2.07580 0.00002 0.00000 0.00000 0.00000 2.07580 R8 2.89821 -0.00012 0.00002 -0.00038 -0.00037 2.89785 R9 2.07700 0.00000 -0.00002 0.00005 0.00004 2.07703 R10 2.07607 -0.00006 0.00001 -0.00024 -0.00023 2.07583 R11 2.07160 -0.00004 0.00001 -0.00017 -0.00016 2.07144 R12 2.07233 0.00003 0.00001 0.00007 0.00009 2.07242 R13 2.07295 0.00000 -0.00001 0.00005 0.00004 2.07299 A1 1.94373 -0.00005 0.00007 -0.00051 -0.00044 1.94329 A2 1.95212 0.00003 -0.00004 0.00001 -0.00003 1.95209 A3 1.93432 -0.00004 -0.00003 0.00018 0.00015 1.93447 A4 1.87497 -0.00002 0.00003 -0.00043 -0.00041 1.87456 A5 1.87898 0.00006 -0.00001 0.00047 0.00046 1.87944 A6 1.87636 0.00002 -0.00002 0.00030 0.00028 1.87664 A7 1.98639 0.00005 -0.00011 0.00038 0.00027 1.98666 A8 1.91944 -0.00069 -0.00099 0.00000 -0.00099 1.91845 A9 1.89207 0.00064 0.00102 -0.00055 0.00047 1.89254 A10 1.90834 0.00001 0.00011 -0.00045 -0.00035 1.90799 A11 1.90191 0.00000 0.00002 0.00071 0.00073 1.90264 A12 1.85064 0.00000 -0.00002 -0.00011 -0.00013 1.85051 A13 1.98654 0.00006 -0.00010 0.00020 0.00010 1.98664 A14 1.90799 0.00007 0.00009 -0.00003 0.00005 1.90804 A15 1.90234 -0.00009 0.00005 -0.00002 0.00002 1.90236 A16 1.92042 -0.00077 -0.00096 -0.00065 -0.00161 1.91881 A17 1.89117 0.00072 0.00098 0.00034 0.00132 1.89249 A18 1.85028 0.00001 -0.00003 0.00018 0.00015 1.85044 A19 1.94319 -0.00003 0.00006 -0.00010 -0.00005 1.94314 A20 1.95262 -0.00007 0.00000 -0.00086 -0.00086 1.95176 A21 1.93401 0.00000 -0.00004 0.00028 0.00024 1.93425 A22 1.87441 0.00006 -0.00001 0.00054 0.00053 1.87494 A23 1.87927 0.00004 0.00000 0.00046 0.00046 1.87972 A24 1.87699 0.00001 0.00000 -0.00028 -0.00027 1.87672 D1 -3.13741 0.00034 0.00096 0.00224 0.00320 -3.13421 D2 -0.98955 -0.00013 0.00025 0.00192 0.00218 -0.98738 D3 1.02652 -0.00015 0.00028 0.00147 0.00175 1.02827 D4 -1.03912 0.00031 0.00102 0.00134 0.00235 -1.03677 D5 1.10873 -0.00016 0.00031 0.00102 0.00134 1.11007 D6 3.12480 -0.00018 0.00034 0.00058 0.00091 3.12571 D7 1.05446 0.00033 0.00095 0.00185 0.00280 1.05726 D8 -3.08087 -0.00015 0.00024 0.00154 0.00178 -3.07909 D9 -1.06480 -0.00016 0.00027 0.00109 0.00135 -1.06344 D10 1.38230 -0.00169 0.00000 0.00000 0.00000 1.38230 D11 -0.77273 -0.00078 0.00126 0.00073 0.00199 -0.77074 D12 -2.78785 -0.00079 0.00122 0.00055 0.00177 -2.78608 D13 -0.77161 -0.00083 0.00129 0.00007 0.00137 -0.77024 D14 -2.92664 0.00008 0.00255 0.00080 0.00336 -2.92328 D15 1.34142 0.00007 0.00251 0.00062 0.00314 1.34456 D16 -2.78711 -0.00083 0.00125 0.00006 0.00131 -2.78580 D17 1.34105 0.00007 0.00251 0.00079 0.00330 1.34435 D18 -0.67408 0.00007 0.00247 0.00061 0.00308 -0.67100 D19 -3.13431 0.00030 0.00108 -0.00077 0.00031 -3.13400 D20 -1.03677 0.00031 0.00110 -0.00074 0.00037 -1.03640 D21 1.05776 0.00028 0.00108 -0.00147 -0.00039 1.05736 D22 -0.98605 -0.00015 0.00038 -0.00116 -0.00078 -0.98683 D23 1.11149 -0.00014 0.00040 -0.00113 -0.00073 1.11077 D24 -3.07717 -0.00017 0.00037 -0.00187 -0.00149 -3.07866 D25 1.02962 -0.00015 0.00039 -0.00111 -0.00073 1.02889 D26 3.12716 -0.00014 0.00041 -0.00108 -0.00068 3.12649 D27 -1.06150 -0.00017 0.00038 -0.00182 -0.00144 -1.06293 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004672 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-7.590109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263138 -0.415658 -0.027466 2 6 0 0.189109 0.240343 1.282903 3 6 0 1.566146 -0.240434 1.776331 4 6 0 2.747581 0.415681 1.051579 5 1 0 3.705547 0.039212 1.428589 6 1 0 2.721204 0.223837 -0.027865 7 1 0 2.737242 1.503301 1.194189 8 1 0 1.626384 -1.333494 1.678078 9 1 0 1.655656 -0.027156 2.850186 10 1 0 0.205145 1.333375 1.168428 11 1 0 -0.562222 0.027312 2.055395 12 1 0 -1.242664 -0.039427 -0.344665 13 1 0 0.442471 -0.223538 -0.844825 14 1 0 -0.345653 -1.503353 0.088848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533601 0.000000 3 C 2.575007 1.539755 0.000000 4 C 3.304525 2.574885 1.533474 0.000000 5 H 4.251760 3.525197 2.185444 1.096159 0.000000 6 H 3.052090 2.851296 2.191992 1.096676 1.767561 7 H 3.765252 2.845332 2.179672 1.096978 1.770908 8 H 2.705845 2.167691 1.099119 2.170068 2.503894 9 H 3.480457 2.163028 1.098483 2.150207 2.495475 10 H 2.169923 1.099127 2.167658 2.705512 3.741036 11 H 2.150345 1.098464 2.163218 3.480412 4.313569 12 H 1.096192 2.185686 3.525399 4.251902 5.256939 13 H 1.096754 2.192397 2.851909 3.052619 3.985613 14 H 1.097005 2.179958 2.845617 3.765321 4.537250 6 7 8 9 10 6 H 0.000000 7 H 1.769378 0.000000 8 H 2.556199 3.084730 0.000000 9 H 3.079215 2.500890 1.755338 0.000000 10 H 2.998790 2.537923 3.064613 2.604483 0.000000 11 H 3.893518 3.715734 2.604641 2.356616 1.755381 12 H 3.985213 4.537371 3.741328 4.313639 2.504034 13 H 2.461746 3.522148 2.999782 3.894032 2.556069 14 H 3.521708 4.445896 2.538392 3.716098 3.084785 11 12 13 14 11 H 0.000000 12 H 2.495545 0.000000 13 H 3.079547 1.767409 0.000000 14 H 2.501428 1.770774 1.769410 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.0970656 4.4247813 3.9547667 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5212746100 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000041 -0.000331 0.000317 Rot= 1.000000 -0.000006 -0.000012 -0.000073 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456136186 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741974 0.001272212 -0.000921466 2 6 -0.001099234 -0.002320755 0.000790358 3 6 0.000350988 0.002323836 0.001315157 4 6 -0.000022016 -0.001272294 -0.001197479 5 1 0.000000696 -0.000005499 -0.000007604 6 1 -0.000000224 0.000001100 -0.000003531 7 1 0.000002659 -0.000007167 -0.000003525 8 1 0.000011469 -0.000010996 -0.000009575 9 1 0.000005153 -0.000015129 -0.000001532 10 1 -0.000001457 0.000004283 0.000014447 11 1 0.000002881 -0.000005046 0.000006367 12 1 0.000005355 0.000012973 0.000013064 13 1 -0.000006628 0.000006411 -0.000001855 14 1 0.000008384 0.000016071 0.000007175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323836 RMS 0.000699407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587666 RMS 0.000339510 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.83D-07 DEPred=-7.59D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.03D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00286 0.00303 0.01392 0.03646 0.04194 Eigenvalues --- 0.04351 0.05098 0.05414 0.05513 0.05566 Eigenvalues --- 0.07472 0.07820 0.11199 0.12080 0.12900 Eigenvalues --- 0.14009 0.15318 0.15678 0.15984 0.16765 Eigenvalues --- 0.22021 0.22237 0.28825 0.29414 0.32165 Eigenvalues --- 0.33322 0.33522 0.33682 0.33840 0.33945 Eigenvalues --- 0.34224 0.34430 0.34580 0.34693 0.34866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.38605864D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02783 -0.02783 Iteration 1 RMS(Cart)= 0.00015651 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00001 0.00000 0.00002 0.00002 2.89810 R2 2.07150 -0.00001 0.00000 -0.00002 -0.00002 2.07148 R3 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R4 2.07304 -0.00001 0.00000 -0.00004 -0.00004 2.07300 R5 2.90972 0.00002 0.00000 0.00004 0.00004 2.90976 R6 2.07705 0.00000 0.00000 0.00002 0.00001 2.07706 R7 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 R8 2.89785 0.00000 -0.00001 0.00001 0.00000 2.89785 R9 2.07703 0.00001 0.00000 0.00003 0.00003 2.07706 R10 2.07583 0.00000 -0.00001 0.00000 0.00000 2.07583 R11 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R12 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R13 2.07299 -0.00001 0.00000 -0.00002 -0.00002 2.07297 A1 1.94329 -0.00001 -0.00001 -0.00003 -0.00004 1.94325 A2 1.95209 0.00001 0.00000 0.00004 0.00004 1.95213 A3 1.93447 -0.00002 0.00000 -0.00011 -0.00011 1.93436 A4 1.87456 0.00000 -0.00001 0.00001 0.00000 1.87456 A5 1.87944 0.00001 0.00001 0.00011 0.00012 1.87957 A6 1.87664 0.00000 0.00001 -0.00001 0.00000 1.87664 A7 1.98666 0.00002 0.00001 0.00005 0.00005 1.98671 A8 1.91845 -0.00063 -0.00003 0.00008 0.00005 1.91850 A9 1.89254 0.00063 0.00001 -0.00005 -0.00004 1.89251 A10 1.90799 0.00002 -0.00001 0.00000 -0.00001 1.90798 A11 1.90264 -0.00002 0.00002 -0.00005 -0.00003 1.90261 A12 1.85051 0.00000 0.00000 -0.00003 -0.00004 1.85048 A13 1.98664 0.00001 0.00000 0.00004 0.00004 1.98668 A14 1.90804 0.00003 0.00000 0.00003 0.00003 1.90808 A15 1.90236 -0.00002 0.00000 -0.00001 -0.00001 1.90236 A16 1.91881 -0.00064 -0.00004 -0.00005 -0.00009 1.91872 A17 1.89249 0.00064 0.00004 0.00002 0.00005 1.89254 A18 1.85044 0.00000 0.00000 -0.00004 -0.00004 1.85040 A19 1.94314 -0.00001 0.00000 -0.00006 -0.00006 1.94308 A20 1.95176 0.00000 -0.00002 0.00001 -0.00002 1.95175 A21 1.93425 0.00001 0.00001 0.00006 0.00007 1.93432 A22 1.87494 0.00000 0.00001 -0.00003 -0.00002 1.87492 A23 1.87972 0.00000 0.00001 0.00001 0.00003 1.87975 A24 1.87672 0.00000 -0.00001 0.00001 0.00000 1.87672 D1 -3.13421 0.00030 0.00009 -0.00002 0.00007 -3.13414 D2 -0.98738 -0.00015 0.00006 0.00008 0.00014 -0.98724 D3 1.02827 -0.00014 0.00005 0.00005 0.00010 1.02837 D4 -1.03677 0.00030 0.00007 0.00000 0.00007 -1.03670 D5 1.11007 -0.00015 0.00004 0.00009 0.00013 1.11020 D6 3.12571 -0.00014 0.00003 0.00007 0.00010 3.12581 D7 1.05726 0.00029 0.00008 -0.00006 0.00002 1.05728 D8 -3.07909 -0.00015 0.00005 0.00004 0.00009 -3.07901 D9 -1.06344 -0.00015 0.00004 0.00001 0.00005 -1.06339 D10 1.38230 -0.00159 0.00000 0.00000 0.00000 1.38230 D11 -0.77074 -0.00078 0.00006 0.00001 0.00006 -0.77068 D12 -2.78608 -0.00078 0.00005 0.00004 0.00009 -2.78599 D13 -0.77024 -0.00079 0.00004 -0.00014 -0.00010 -0.77034 D14 -2.92328 0.00002 0.00009 -0.00013 -0.00004 -2.92332 D15 1.34456 0.00002 0.00009 -0.00009 -0.00001 1.34455 D16 -2.78580 -0.00078 0.00004 -0.00007 -0.00003 -2.78584 D17 1.34435 0.00002 0.00009 -0.00006 0.00003 1.34437 D18 -0.67100 0.00002 0.00009 -0.00003 0.00006 -0.67094 D19 -3.13400 0.00029 0.00001 -0.00028 -0.00028 -3.13427 D20 -1.03640 0.00029 0.00001 -0.00036 -0.00035 -1.03675 D21 1.05736 0.00029 -0.00001 -0.00030 -0.00031 1.05705 D22 -0.98683 -0.00015 -0.00002 -0.00025 -0.00027 -0.98710 D23 1.11077 -0.00015 -0.00002 -0.00033 -0.00035 1.11042 D24 -3.07866 -0.00015 -0.00004 -0.00027 -0.00031 -3.07896 D25 1.02889 -0.00014 -0.00002 -0.00032 -0.00034 1.02855 D26 3.12649 -0.00015 -0.00002 -0.00040 -0.00041 3.12607 D27 -1.06293 -0.00015 -0.00004 -0.00033 -0.00037 -1.06331 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.701527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3424 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8465 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8369 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4046 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6843 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8271 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.919 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 108.4348 -DE/DX = 0.0006 ! ! A10 A(3,2,10) 109.3197 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0131 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0266 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.826 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3227 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9973 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.9397 -DE/DX = -0.0006 ! ! A17 A(4,3,9) 108.4317 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 106.0221 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.334 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8278 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8246 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4259 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7003 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5281 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.5773 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -56.5726 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 58.9154 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -59.4024 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 63.6022 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 179.0903 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 60.5765 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -176.4189 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.9308 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 79.1998 -DE/DX = -0.0016 ! ! D11 D(1,2,3,8) -44.1601 -DE/DX = -0.0008 ! ! D12 D(1,2,3,9) -159.6308 -DE/DX = -0.0008 ! ! D13 D(10,2,3,4) -44.1317 -DE/DX = -0.0008 ! ! D14 D(10,2,3,8) -167.4916 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 77.0377 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -159.6147 -DE/DX = -0.0008 ! ! D17 D(11,2,3,8) 77.0253 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -38.4454 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5648 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -59.3814 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.5825 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -56.5412 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 63.6422 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.394 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 58.9511 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 179.1344 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -60.9017 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931320 RMS(Int)= 0.00637241 Iteration 2 RMS(Cart)= 0.00004799 RMS(Int)= 0.00637233 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637233 Iteration 1 RMS(Cart)= 0.00612186 RMS(Int)= 0.00419464 Iteration 2 RMS(Cart)= 0.00402617 RMS(Int)= 0.00464257 Iteration 3 RMS(Cart)= 0.00264880 RMS(Int)= 0.00533663 Iteration 4 RMS(Cart)= 0.00174306 RMS(Int)= 0.00590859 Iteration 5 RMS(Cart)= 0.00114723 RMS(Int)= 0.00632117 Iteration 6 RMS(Cart)= 0.00075515 RMS(Int)= 0.00660536 Iteration 7 RMS(Cart)= 0.00049711 RMS(Int)= 0.00679718 Iteration 8 RMS(Cart)= 0.00032726 RMS(Int)= 0.00692535 Iteration 9 RMS(Cart)= 0.00021545 RMS(Int)= 0.00701049 Iteration 10 RMS(Cart)= 0.00014185 RMS(Int)= 0.00706687 Iteration 11 RMS(Cart)= 0.00009339 RMS(Int)= 0.00710412 Iteration 12 RMS(Cart)= 0.00006148 RMS(Int)= 0.00712871 Iteration 13 RMS(Cart)= 0.00004048 RMS(Int)= 0.00714492 Iteration 14 RMS(Cart)= 0.00002665 RMS(Int)= 0.00715560 Iteration 15 RMS(Cart)= 0.00001755 RMS(Int)= 0.00716264 Iteration 16 RMS(Cart)= 0.00001155 RMS(Int)= 0.00716727 Iteration 17 RMS(Cart)= 0.00000761 RMS(Int)= 0.00717033 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00717234 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00717366 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00717453 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717511 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280833 -0.427615 -0.024260 2 6 0 0.198526 0.249474 1.265650 3 6 0 1.569834 -0.249568 1.756998 4 6 0 2.759179 0.427693 1.065289 5 1 0 3.712972 0.046305 1.447903 6 1 0 2.749720 0.260615 -0.018582 7 1 0 2.742189 1.511716 1.232645 8 1 0 1.616122 -1.342888 1.653930 9 1 0 1.662607 -0.041846 2.831665 10 1 0 0.228364 1.342782 1.156552 11 1 0 -0.555831 0.041814 2.036659 12 1 0 -1.260541 -0.046228 -0.334639 13 1 0 0.414680 -0.260590 -0.855720 14 1 0 -0.374177 -1.511663 0.115615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533657 0.000000 3 C 2.574791 1.539789 0.000000 4 C 3.340710 2.574655 1.533520 0.000000 5 H 4.282797 3.525028 2.185434 1.096162 0.000000 6 H 3.107724 2.856215 2.192054 1.096714 1.767587 7 H 3.805191 2.839817 2.179790 1.096997 1.770928 8 H 2.693044 2.167015 1.099143 2.188158 2.523705 9 H 3.475929 2.163516 1.098483 2.131436 2.475189 10 H 2.188128 1.099143 2.166946 2.692720 3.729375 11 H 2.131519 1.098468 2.163693 3.475882 4.309215 12 H 1.096183 2.185691 3.525240 4.282820 5.284113 13 H 1.096796 2.192510 2.856711 3.108165 4.034798 14 H 1.097013 2.179949 2.840106 3.805379 4.572423 6 7 8 9 10 6 H 0.000000 7 H 1.769429 0.000000 8 H 2.579450 3.097463 0.000000 9 H 3.065485 2.477078 1.755543 0.000000 10 H 2.984839 2.520644 3.063671 2.603892 0.000000 11 H 3.898532 3.699187 2.604085 2.358072 1.755582 12 H 4.034381 4.572244 3.729735 4.309326 2.523854 13 H 2.534732 3.594389 2.985494 3.898971 2.579681 14 H 3.594122 4.483338 2.521148 3.699430 3.097493 11 12 13 14 11 H 0.000000 12 H 2.475363 0.000000 13 H 3.065810 1.767439 0.000000 14 H 2.477236 1.770838 1.769455 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3724950 4.3508609 3.9334815 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3972407402 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001944 -0.001773 -0.005461 Rot= 1.000000 0.000116 -0.000001 -0.000334 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455609583 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002098786 0.003391549 -0.002684541 2 6 -0.002935701 -0.005115312 0.002809691 3 6 0.000467540 0.005122252 0.004044349 4 6 0.000082199 -0.003389365 -0.003414120 5 1 0.000027749 -0.000019694 -0.000041448 6 1 0.000253965 0.000198963 -0.000306221 7 1 -0.000320955 -0.000259718 0.000188012 8 1 0.001629861 0.000593885 -0.001006891 9 1 -0.001548062 -0.001069869 0.000707269 10 1 -0.000619318 -0.000601350 -0.001790637 11 1 0.000750621 0.001054980 0.001540680 12 1 0.000002034 0.000026944 -0.000025134 13 1 -0.000024637 -0.000199946 -0.000382513 14 1 0.000135919 0.000266682 0.000361504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122252 RMS 0.001881223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135043 RMS 0.001042903 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00303 0.01391 0.03653 0.04190 Eigenvalues --- 0.04344 0.05100 0.05414 0.05513 0.05567 Eigenvalues --- 0.07465 0.07816 0.11194 0.12084 0.12897 Eigenvalues --- 0.14009 0.15330 0.15670 0.15982 0.16765 Eigenvalues --- 0.22046 0.22278 0.28838 0.29412 0.32141 Eigenvalues --- 0.33321 0.33520 0.33682 0.33842 0.33945 Eigenvalues --- 0.34223 0.34427 0.34583 0.34690 0.34869 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93129024D-04 EMin= 2.86238859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01772790 RMS(Int)= 0.00022725 Iteration 2 RMS(Cart)= 0.00023907 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006093 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000271 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89819 0.00008 0.00000 0.00020 0.00020 2.89839 R2 2.07149 0.00001 0.00000 -0.00015 -0.00015 2.07133 R3 2.07264 0.00025 0.00000 0.00043 0.00043 2.07307 R4 2.07305 -0.00023 0.00000 -0.00071 -0.00071 2.07234 R5 2.90978 0.00020 0.00000 0.00217 0.00217 2.91195 R6 2.07708 -0.00044 0.00000 -0.00015 -0.00015 2.07692 R7 2.07580 0.00036 0.00000 0.00002 0.00002 2.07583 R8 2.89793 0.00010 0.00000 0.00019 0.00019 2.89813 R9 2.07708 -0.00043 0.00000 0.00001 0.00001 2.07708 R10 2.07583 0.00036 0.00000 -0.00002 -0.00002 2.07581 R11 2.07145 0.00002 0.00000 0.00009 0.00009 2.07154 R12 2.07249 0.00026 0.00000 0.00033 0.00033 2.07282 R13 2.07302 -0.00022 0.00000 -0.00049 -0.00049 2.07253 A1 1.94324 0.00004 0.00000 0.00068 0.00068 1.94391 A2 1.95213 0.00063 0.00000 -0.00023 -0.00024 1.95190 A3 1.93438 -0.00071 0.00000 -0.00185 -0.00185 1.93253 A4 1.87457 -0.00021 0.00000 0.00023 0.00023 1.87480 A5 1.87954 0.00024 0.00000 0.00155 0.00155 1.88109 A6 1.87664 0.00002 0.00000 -0.00027 -0.00028 1.87637 A7 1.98631 -0.00020 0.00000 -0.00107 -0.00118 1.98513 A8 1.94351 -0.00263 0.00000 -0.02218 -0.02216 1.92136 A9 1.86736 0.00273 0.00000 0.02246 0.02248 1.88984 A10 1.90697 0.00124 0.00000 0.00229 0.00215 1.90912 A11 1.90324 -0.00097 0.00000 0.00052 0.00040 1.90364 A12 1.85079 -0.00012 0.00000 -0.00123 -0.00110 1.84970 A13 1.98628 -0.00019 0.00000 -0.00106 -0.00118 1.98510 A14 1.90706 0.00124 0.00000 0.00275 0.00259 1.90965 A15 1.90298 -0.00098 0.00000 0.00113 0.00100 1.90398 A16 1.94372 -0.00265 0.00000 -0.02369 -0.02366 1.92006 A17 1.86739 0.00273 0.00000 0.02312 0.02314 1.89053 A18 1.85072 -0.00012 0.00000 -0.00142 -0.00127 1.84944 A19 1.94307 0.00005 0.00000 0.00031 0.00031 1.94338 A20 1.95175 0.00062 0.00000 -0.00071 -0.00071 1.95104 A21 1.93434 -0.00070 0.00000 0.00013 0.00013 1.93447 A22 1.87492 -0.00021 0.00000 -0.00018 -0.00018 1.87475 A23 1.87973 0.00022 0.00000 0.00054 0.00054 1.88027 A24 1.87673 0.00002 0.00000 -0.00007 -0.00007 1.87666 D1 3.13735 0.00029 0.00000 0.02139 0.02138 -3.12446 D2 -0.98109 -0.00031 0.00000 0.00596 0.00605 -0.97504 D3 1.03392 -0.00026 0.00000 0.00585 0.00578 1.03969 D4 -1.04839 0.00048 0.00000 0.02199 0.02198 -1.02642 D5 1.11635 -0.00011 0.00000 0.00657 0.00665 1.12301 D6 3.13136 -0.00007 0.00000 0.00645 0.00638 3.13774 D7 1.04561 0.00044 0.00000 0.02023 0.02021 1.06582 D8 -3.07283 -0.00016 0.00000 0.00480 0.00489 -3.06794 D9 -1.05782 -0.00011 0.00000 0.00468 0.00461 -1.05321 D10 1.44513 -0.00414 0.00000 0.00000 0.00000 1.44513 D11 -0.73956 -0.00148 0.00000 0.02987 0.02989 -0.70967 D12 -2.75505 -0.00147 0.00000 0.02944 0.02943 -2.72561 D13 -0.73923 -0.00149 0.00000 0.02825 0.02826 -0.71097 D14 -2.92392 0.00117 0.00000 0.05812 0.05815 -2.86577 D15 1.34378 0.00117 0.00000 0.05769 0.05769 1.40147 D16 -2.75489 -0.00148 0.00000 0.02817 0.02816 -2.72673 D17 1.34360 0.00117 0.00000 0.05805 0.05806 1.40166 D18 -0.67188 0.00118 0.00000 0.05762 0.05760 -0.61429 D19 3.13722 0.00029 0.00000 0.01837 0.01835 -3.12762 D20 -1.04845 0.00048 0.00000 0.01787 0.01785 -1.03060 D21 1.04538 0.00045 0.00000 0.01739 0.01738 1.06276 D22 -0.98094 -0.00031 0.00000 0.00235 0.00245 -0.97850 D23 1.11658 -0.00012 0.00000 0.00185 0.00195 1.11852 D24 -3.07278 -0.00015 0.00000 0.00138 0.00147 -3.07131 D25 1.03410 -0.00026 0.00000 0.00160 0.00152 1.03562 D26 3.13162 -0.00007 0.00000 0.00110 0.00102 3.13264 D27 -1.05774 -0.00011 0.00000 0.00063 0.00055 -1.05719 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.049650 0.001800 NO RMS Displacement 0.017753 0.001200 NO Predicted change in Energy=-2.005897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280156 -0.432312 -0.021072 2 6 0 0.196105 0.247804 1.268518 3 6 0 1.569721 -0.247864 1.760438 4 6 0 2.756246 0.432996 1.067193 5 1 0 3.711732 0.041965 1.435735 6 1 0 2.735812 0.279892 -0.018765 7 1 0 2.745749 1.514596 1.248471 8 1 0 1.632917 -1.337478 1.630555 9 1 0 1.651024 -0.067154 2.840891 10 1 0 0.229655 1.337620 1.130279 11 1 0 -0.552718 0.065158 2.051181 12 1 0 -1.250799 -0.039426 -0.345009 13 1 0 0.426775 -0.282485 -0.846455 14 1 0 -0.389253 -1.513312 0.127746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533762 0.000000 3 C 2.574849 1.540939 0.000000 4 C 3.339583 2.574713 1.533623 0.000000 5 H 4.275792 3.525615 2.185782 1.096212 0.000000 6 H 3.098920 2.847496 2.191771 1.096888 1.767654 7 H 3.815534 2.847077 2.179775 1.096736 1.771110 8 H 2.684595 2.169935 1.099146 2.171133 2.502456 9 H 3.471834 2.165259 1.098473 2.148876 2.496575 10 H 2.172136 1.099061 2.169478 2.684396 3.727851 11 H 2.148488 1.098479 2.165009 3.471711 4.308694 12 H 1.096103 2.186208 3.525861 4.274799 5.272986 13 H 1.097021 2.192607 2.846650 3.098450 4.013053 14 H 1.096635 2.178424 2.846862 3.816391 4.576876 6 7 8 9 10 6 H 0.000000 7 H 1.769316 0.000000 8 H 2.559789 3.085240 0.000000 9 H 3.078122 2.497230 1.754697 0.000000 10 H 2.952949 2.525078 3.061955 2.630565 0.000000 11 H 3.891685 3.691219 2.630839 2.344702 1.754801 12 H 4.012663 4.574556 3.728755 4.309444 2.502893 13 H 2.516543 3.604976 2.950147 3.891230 2.563410 14 H 3.605978 4.500277 2.525575 3.689886 3.084790 11 12 13 14 11 H 0.000000 12 H 2.497996 0.000000 13 H 3.078401 1.767705 0.000000 14 H 2.493570 1.771468 1.769153 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3505066 4.3542235 3.9361400 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4000617867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001370 -0.003259 0.003213 Rot= 1.000000 0.000201 -0.000011 -0.000663 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455812727 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183255 0.001720202 -0.001072946 2 6 -0.001366742 -0.002787233 0.001134494 3 6 0.000429267 0.002737488 0.001644309 4 6 0.000009817 -0.001713611 -0.001522999 5 1 0.000012744 0.000041031 -0.000011673 6 1 -0.000047332 0.000020309 -0.000019668 7 1 -0.000020282 0.000057993 0.000035500 8 1 -0.000014250 0.000117569 -0.000062560 9 1 -0.000034684 0.000002704 -0.000017329 10 1 0.000007483 -0.000094894 -0.000105119 11 1 0.000021937 0.000055635 0.000017553 12 1 -0.000074106 -0.000055419 -0.000007100 13 1 0.000000240 0.000031037 0.000052671 14 1 -0.000107346 -0.000132812 -0.000065135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787233 RMS 0.000875205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998709 RMS 0.000430147 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-2.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.0363D+00 4.3881D-01 Trust test= 1.01D+00 RLast= 1.46D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00304 0.01358 0.03650 0.04194 Eigenvalues --- 0.04350 0.05102 0.05414 0.05518 0.05564 Eigenvalues --- 0.07467 0.07817 0.11131 0.12084 0.12900 Eigenvalues --- 0.14002 0.15350 0.15677 0.16152 0.16752 Eigenvalues --- 0.22023 0.22236 0.28824 0.29413 0.32173 Eigenvalues --- 0.33302 0.33522 0.33682 0.33834 0.33950 Eigenvalues --- 0.34227 0.34464 0.34572 0.34701 0.34860 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26818010D-06 EMin= 2.86389246D-03 Quartic linear search produced a step of 0.03677. Iteration 1 RMS(Cart)= 0.00130167 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89839 -0.00007 0.00001 -0.00024 -0.00023 2.89816 R2 2.07133 0.00005 -0.00001 0.00012 0.00011 2.07145 R3 2.07307 -0.00003 0.00002 -0.00012 -0.00011 2.07296 R4 2.07234 0.00013 -0.00003 0.00043 0.00041 2.07275 R5 2.91195 -0.00009 0.00008 -0.00024 -0.00016 2.91179 R6 2.07692 -0.00008 -0.00001 -0.00017 -0.00017 2.07675 R7 2.07583 -0.00001 0.00000 -0.00009 -0.00009 2.07574 R8 2.89813 -0.00007 0.00001 -0.00024 -0.00023 2.89789 R9 2.07708 -0.00011 0.00000 -0.00031 -0.00031 2.07677 R10 2.07581 -0.00002 0.00000 -0.00009 -0.00010 2.07572 R11 2.07154 -0.00001 0.00000 -0.00001 0.00000 2.07154 R12 2.07282 0.00001 0.00001 0.00001 0.00002 2.07284 R13 2.07253 0.00006 -0.00002 0.00021 0.00019 2.07272 A1 1.94391 0.00005 0.00002 0.00019 0.00021 1.94413 A2 1.95190 -0.00010 -0.00001 -0.00076 -0.00076 1.95113 A3 1.93253 0.00016 -0.00007 0.00130 0.00123 1.93377 A4 1.87480 0.00002 0.00001 0.00013 0.00013 1.87493 A5 1.88109 -0.00012 0.00006 -0.00100 -0.00095 1.88014 A6 1.87637 -0.00001 -0.00001 0.00009 0.00008 1.87645 A7 1.98513 -0.00006 -0.00004 -0.00024 -0.00029 1.98484 A8 1.92136 -0.00084 -0.00081 -0.00077 -0.00158 1.91977 A9 1.88984 0.00085 0.00083 0.00033 0.00116 1.89100 A10 1.90912 0.00008 0.00008 -0.00020 -0.00012 1.90899 A11 1.90364 0.00000 0.00001 0.00069 0.00070 1.90434 A12 1.84970 -0.00001 -0.00004 0.00024 0.00020 1.84990 A13 1.98510 -0.00002 -0.00004 -0.00021 -0.00026 1.98484 A14 1.90965 0.00001 0.00010 -0.00053 -0.00045 1.90920 A15 1.90398 -0.00003 0.00004 0.00007 0.00011 1.90409 A16 1.92006 -0.00077 -0.00087 0.00038 -0.00049 1.91957 A17 1.89053 0.00081 0.00085 -0.00015 0.00070 1.89124 A18 1.84944 0.00001 -0.00005 0.00050 0.00046 1.84990 A19 1.94338 0.00007 0.00001 0.00062 0.00063 1.94401 A20 1.95104 -0.00003 -0.00003 -0.00027 -0.00030 1.95074 A21 1.93447 -0.00006 0.00000 -0.00034 -0.00034 1.93413 A22 1.87475 0.00001 -0.00001 0.00030 0.00029 1.87504 A23 1.88027 -0.00001 0.00002 -0.00028 -0.00026 1.88001 A24 1.87666 0.00003 0.00000 -0.00002 -0.00003 1.87663 D1 -3.12446 0.00038 0.00079 -0.00042 0.00036 -3.12410 D2 -0.97504 -0.00020 0.00022 -0.00144 -0.00121 -0.97625 D3 1.03969 -0.00019 0.00021 -0.00138 -0.00117 1.03852 D4 -1.02642 0.00037 0.00081 -0.00065 0.00016 -1.02626 D5 1.12301 -0.00021 0.00024 -0.00167 -0.00142 1.12159 D6 3.13774 -0.00020 0.00023 -0.00161 -0.00138 3.13636 D7 1.06582 0.00039 0.00074 -0.00016 0.00059 1.06641 D8 -3.06794 -0.00019 0.00018 -0.00117 -0.00099 -3.06893 D9 -1.05321 -0.00017 0.00017 -0.00112 -0.00095 -1.05416 D10 1.44513 -0.00200 0.00000 0.00000 0.00000 1.44513 D11 -0.70967 -0.00099 0.00110 0.00006 0.00117 -0.70850 D12 -2.72561 -0.00099 0.00108 -0.00028 0.00081 -2.72481 D13 -0.71097 -0.00092 0.00104 0.00132 0.00236 -0.70861 D14 -2.86577 0.00009 0.00214 0.00139 0.00353 -2.86224 D15 1.40147 0.00008 0.00212 0.00104 0.00317 1.40464 D16 -2.72673 -0.00096 0.00104 0.00076 0.00180 -2.72493 D17 1.40166 0.00005 0.00213 0.00083 0.00296 1.40462 D18 -0.61429 0.00005 0.00212 0.00049 0.00260 -0.61168 D19 -3.12762 0.00036 0.00067 0.00106 0.00174 -3.12588 D20 -1.03060 0.00040 0.00066 0.00169 0.00234 -1.02825 D21 1.06276 0.00037 0.00064 0.00124 0.00188 1.06463 D22 -0.97850 -0.00022 0.00009 0.00050 0.00059 -0.97790 D23 1.11852 -0.00018 0.00007 0.00112 0.00120 1.11972 D24 -3.07131 -0.00021 0.00005 0.00068 0.00073 -3.07058 D25 1.03562 -0.00017 0.00006 0.00121 0.00127 1.03689 D26 3.13264 -0.00013 0.00004 0.00184 0.00187 3.13451 D27 -1.05719 -0.00016 0.00002 0.00139 0.00141 -1.05578 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-8.775354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279710 -0.432748 -0.020587 2 6 0 0.196148 0.247700 1.268832 3 6 0 1.569679 -0.247903 1.760790 4 6 0 2.755869 0.433022 1.067309 5 1 0 3.711799 0.041377 1.434033 6 1 0 2.733702 0.281604 -0.018862 7 1 0 2.745984 1.514449 1.250263 8 1 0 1.632852 -1.337215 1.629761 9 1 0 1.650757 -0.067876 2.841322 10 1 0 0.230557 1.337091 1.128196 11 1 0 -0.552843 0.067157 2.051755 12 1 0 -1.250219 -0.039944 -0.345227 13 1 0 0.427911 -0.282721 -0.845268 14 1 0 -0.389676 -1.513994 0.127386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.574434 1.540854 0.000000 4 C 3.338834 2.574320 1.533499 0.000000 5 H 4.274677 3.525573 2.186123 1.096210 0.000000 6 H 3.096926 2.845783 2.191457 1.096898 1.767848 7 H 3.815948 2.847219 2.179498 1.096838 1.771020 8 H 2.683207 2.169410 1.098981 2.170543 2.502169 9 H 3.471363 2.165225 1.098423 2.149254 2.498058 10 H 2.170808 1.098970 2.169246 2.682955 3.727125 11 H 2.149211 1.098432 2.165415 3.471392 4.309225 12 H 1.096163 2.186299 3.525674 4.274072 5.272002 13 H 1.096965 2.191911 2.845415 3.096712 4.010508 14 H 1.096851 2.179370 2.847818 3.816907 4.576965 6 7 8 9 10 6 H 0.000000 7 H 1.769388 0.000000 8 H 2.559375 3.084650 0.000000 9 H 3.078239 2.496946 1.754828 0.000000 10 H 2.948818 2.524624 3.061031 2.631673 0.000000 11 H 3.890349 3.690434 2.632033 2.344676 1.754825 12 H 4.010178 4.575080 3.727679 4.309354 2.501979 13 H 2.513580 3.604793 2.947814 3.890046 2.560723 14 H 3.605697 4.501631 2.525669 3.690539 3.084639 11 12 13 14 11 H 0.000000 12 H 2.498664 0.000000 13 H 3.078479 1.767795 0.000000 14 H 2.495968 1.771079 1.769332 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3502813 4.3557664 3.9374592 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4115453067 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000020 -0.000383 0.000352 Rot= 1.000000 0.000027 0.000000 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455813679 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000723 0.001512409 -0.001100056 2 6 -0.001344315 -0.002687331 0.001008585 3 6 0.000395601 0.002673469 0.001617217 4 6 0.000013905 -0.001514140 -0.001488279 5 1 -0.000010512 0.000001204 -0.000009684 6 1 -0.000013707 0.000013858 -0.000007546 7 1 -0.000006538 0.000011931 -0.000003102 8 1 -0.000009639 -0.000000340 0.000001890 9 1 0.000015541 0.000000189 -0.000004234 10 1 -0.000001998 -0.000005151 -0.000002829 11 1 0.000010532 -0.000000171 0.000001666 12 1 -0.000024500 -0.000003308 -0.000005026 13 1 -0.000008800 0.000004202 -0.000001079 14 1 -0.000016294 -0.000006822 -0.000007520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687331 RMS 0.000830586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001912562 RMS 0.000408960 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.52D-07 DEPred=-8.78D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.46D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00282 0.00302 0.01381 0.03628 0.04195 Eigenvalues --- 0.04320 0.05038 0.05402 0.05506 0.05562 Eigenvalues --- 0.07472 0.07809 0.11242 0.11914 0.12916 Eigenvalues --- 0.13620 0.15347 0.15660 0.16066 0.16792 Eigenvalues --- 0.22008 0.22301 0.28807 0.29422 0.32010 Eigenvalues --- 0.33273 0.33524 0.33654 0.33804 0.33905 Eigenvalues --- 0.34187 0.34401 0.34568 0.34705 0.34851 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.52922116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08782 -0.08782 Iteration 1 RMS(Cart)= 0.00033814 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 -0.00002 -0.00002 -0.00005 -0.00007 2.89809 R2 2.07145 0.00002 0.00001 0.00005 0.00006 2.07151 R3 2.07296 0.00000 -0.00001 0.00000 -0.00001 2.07296 R4 2.07275 0.00001 0.00004 0.00000 0.00003 2.07278 R5 2.91179 -0.00001 -0.00001 0.00004 0.00003 2.91182 R6 2.07675 0.00000 -0.00001 0.00000 -0.00002 2.07674 R7 2.07574 -0.00001 -0.00001 -0.00002 -0.00003 2.07571 R8 2.89789 0.00000 -0.00002 0.00002 0.00000 2.89790 R9 2.07677 0.00000 -0.00003 0.00001 -0.00002 2.07676 R10 2.07572 0.00000 -0.00001 0.00000 0.00000 2.07571 R11 2.07154 -0.00001 0.00000 -0.00004 -0.00004 2.07150 R12 2.07284 0.00000 0.00000 0.00000 0.00000 2.07283 R13 2.07272 0.00001 0.00002 0.00002 0.00004 2.07276 A1 1.94413 0.00001 0.00002 0.00007 0.00009 1.94422 A2 1.95113 0.00000 -0.00007 0.00007 0.00000 1.95113 A3 1.93377 0.00002 0.00011 0.00003 0.00014 1.93391 A4 1.87493 -0.00001 0.00001 -0.00007 -0.00006 1.87488 A5 1.88014 -0.00002 -0.00008 -0.00010 -0.00019 1.87996 A6 1.87645 -0.00001 0.00001 -0.00001 0.00000 1.87644 A7 1.98484 -0.00003 -0.00003 -0.00013 -0.00015 1.98469 A8 1.91977 -0.00076 -0.00014 0.00003 -0.00011 1.91967 A9 1.89100 0.00078 0.00010 0.00001 0.00011 1.89112 A10 1.90899 0.00004 -0.00001 0.00007 0.00006 1.90905 A11 1.90434 -0.00001 0.00006 -0.00001 0.00005 1.90439 A12 1.84990 -0.00001 0.00002 0.00003 0.00005 1.84995 A13 1.98484 -0.00002 -0.00002 -0.00009 -0.00012 1.98473 A14 1.90920 0.00003 -0.00004 -0.00003 -0.00007 1.90914 A15 1.90409 0.00000 0.00001 0.00009 0.00010 1.90419 A16 1.91957 -0.00074 -0.00004 0.00018 0.00013 1.91970 A17 1.89124 0.00076 0.00006 -0.00011 -0.00005 1.89118 A18 1.84990 -0.00001 0.00004 -0.00003 0.00001 1.84991 A19 1.94401 0.00000 0.00006 -0.00001 0.00005 1.94406 A20 1.95074 0.00000 -0.00003 0.00003 0.00001 1.95075 A21 1.93413 -0.00001 -0.00003 -0.00008 -0.00011 1.93402 A22 1.87504 0.00001 0.00003 0.00008 0.00010 1.87514 A23 1.88001 0.00001 -0.00002 0.00006 0.00004 1.88004 A24 1.87663 0.00000 0.00000 -0.00007 -0.00008 1.87656 D1 -3.12410 0.00035 0.00003 -0.00004 -0.00001 -3.12411 D2 -0.97625 -0.00019 -0.00011 -0.00001 -0.00011 -0.97637 D3 1.03852 -0.00017 -0.00010 0.00005 -0.00005 1.03847 D4 -1.02626 0.00035 0.00001 -0.00003 -0.00001 -1.02627 D5 1.12159 -0.00019 -0.00012 0.00000 -0.00012 1.12147 D6 3.13636 -0.00017 -0.00012 0.00006 -0.00006 3.13630 D7 1.06641 0.00036 0.00005 0.00003 0.00008 1.06648 D8 -3.06893 -0.00018 -0.00009 0.00005 -0.00003 -3.06896 D9 -1.05416 -0.00017 -0.00008 0.00011 0.00003 -1.05413 D10 1.44513 -0.00191 0.00000 0.00000 0.00000 1.44513 D11 -0.70850 -0.00095 0.00010 -0.00014 -0.00004 -0.70854 D12 -2.72481 -0.00095 0.00007 -0.00014 -0.00007 -2.72488 D13 -0.70861 -0.00094 0.00021 -0.00001 0.00020 -0.70841 D14 -2.86224 0.00003 0.00031 -0.00015 0.00016 -2.86208 D15 1.40464 0.00003 0.00028 -0.00015 0.00013 1.40477 D16 -2.72493 -0.00094 0.00016 -0.00008 0.00008 -2.72485 D17 1.40462 0.00002 0.00026 -0.00022 0.00004 1.40466 D18 -0.61168 0.00002 0.00023 -0.00022 0.00001 -0.61168 D19 -3.12588 0.00036 0.00015 0.00048 0.00064 -3.12524 D20 -1.02825 0.00037 0.00021 0.00060 0.00081 -1.02745 D21 1.06463 0.00036 0.00016 0.00047 0.00063 1.06527 D22 -0.97790 -0.00019 0.00005 0.00051 0.00057 -0.97734 D23 1.11972 -0.00018 0.00011 0.00063 0.00074 1.12046 D24 -3.07058 -0.00019 0.00006 0.00050 0.00056 -3.07001 D25 1.03689 -0.00017 0.00011 0.00051 0.00062 1.03751 D26 3.13451 -0.00016 0.00016 0.00063 0.00079 3.13531 D27 -1.05578 -0.00017 0.00012 0.00050 0.00062 -1.05516 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.322638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.097 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,10) 1.099 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.099 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3903 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7918 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.7967 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4257 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7243 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5125 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7229 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.995 -DE/DX = -0.0008 ! ! A9 A(1,2,11) 108.3466 -DE/DX = 0.0008 ! ! A10 A(3,2,10) 109.3772 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1106 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9914 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7231 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3894 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0964 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.9832 -DE/DX = -0.0007 ! ! A17 A(4,3,9) 108.3599 -DE/DX = 0.0008 ! ! A18 A(8,3,9) 105.9916 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3834 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7694 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8175 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4318 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7166 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5231 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.9977 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.935 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.5028 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.8005 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.2623 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 179.7001 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.1006 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.8367 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.3989 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 82.7998 -DE/DX = -0.0019 ! ! D11 D(1,2,3,8) -40.5943 -DE/DX = -0.001 ! ! D12 D(1,2,3,9) -156.12 -DE/DX = -0.001 ! ! D13 D(10,2,3,4) -40.6002 -DE/DX = -0.0009 ! ! D14 D(10,2,3,8) -163.9944 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 80.4799 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -156.127 -DE/DX = -0.0009 ! ! D17 D(11,2,3,8) 80.4789 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -35.0468 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.0996 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.9146 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.9991 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -56.0298 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.1552 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.9311 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.4093 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.5944 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.492 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933733 RMS(Int)= 0.00637178 Iteration 2 RMS(Cart)= 0.00004893 RMS(Int)= 0.00637170 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637170 Iteration 1 RMS(Cart)= 0.00613570 RMS(Int)= 0.00419342 Iteration 2 RMS(Cart)= 0.00403413 RMS(Int)= 0.00464130 Iteration 3 RMS(Cart)= 0.00265337 RMS(Int)= 0.00533511 Iteration 4 RMS(Cart)= 0.00174567 RMS(Int)= 0.00590673 Iteration 5 RMS(Cart)= 0.00114870 RMS(Int)= 0.00631897 Iteration 6 RMS(Cart)= 0.00075597 RMS(Int)= 0.00660287 Iteration 7 RMS(Cart)= 0.00049755 RMS(Int)= 0.00679447 Iteration 8 RMS(Cart)= 0.00032749 RMS(Int)= 0.00692245 Iteration 9 RMS(Cart)= 0.00021556 RMS(Int)= 0.00700746 Iteration 10 RMS(Cart)= 0.00014189 RMS(Int)= 0.00706373 Iteration 11 RMS(Cart)= 0.00009340 RMS(Int)= 0.00710091 Iteration 12 RMS(Cart)= 0.00006148 RMS(Int)= 0.00712544 Iteration 13 RMS(Cart)= 0.00004047 RMS(Int)= 0.00714161 Iteration 14 RMS(Cart)= 0.00002664 RMS(Int)= 0.00715227 Iteration 15 RMS(Cart)= 0.00001754 RMS(Int)= 0.00715929 Iteration 16 RMS(Cart)= 0.00001154 RMS(Int)= 0.00716391 Iteration 17 RMS(Cart)= 0.00000760 RMS(Int)= 0.00716695 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00716896 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00717028 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00717115 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717172 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297255 -0.444520 -0.016956 2 6 0 0.205786 0.256534 1.250938 3 6 0 1.573580 -0.256682 1.740895 4 6 0 2.767212 0.444706 1.081297 5 1 0 3.719175 0.048134 1.452964 6 1 0 2.761694 0.318859 -0.008381 7 1 0 2.750170 1.521533 1.289407 8 1 0 1.623099 -1.346147 1.605352 9 1 0 1.657617 -0.081749 2.822036 10 1 0 0.253588 1.346029 1.115098 11 1 0 -0.545840 0.081319 2.032525 12 1 0 -1.268166 -0.047304 -0.335083 13 1 0 0.399375 -0.319476 -0.855096 14 1 0 -0.417226 -1.521237 0.154708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533651 0.000000 3 C 2.573974 1.540879 0.000000 4 C 3.374587 2.573924 1.533549 0.000000 5 H 4.305239 3.525357 2.186183 1.096193 0.000000 6 H 3.152775 2.849988 2.191535 1.096935 1.767934 7 H 3.854704 2.841758 2.179507 1.096885 1.771052 8 H 2.670688 2.168634 1.098980 2.188785 2.522058 9 H 3.465978 2.165779 1.098422 2.130382 2.478154 10 H 2.188845 1.098970 2.168567 2.670548 3.716043 11 H 2.130417 1.098417 2.165925 3.466006 4.304340 12 H 1.096199 2.186393 3.525484 4.304936 5.299036 13 H 1.097000 2.191950 2.849889 3.152815 4.059969 14 H 1.096896 2.179526 2.842252 3.855404 4.610662 6 7 8 9 10 6 H 0.000000 7 H 1.769410 0.000000 8 H 2.583172 3.097369 0.000000 9 H 3.064430 2.472475 1.755053 0.000000 10 H 2.933918 2.508805 3.060019 2.631251 0.000000 11 H 3.893777 3.672889 2.631432 2.346304 1.755063 12 H 4.059628 4.609472 3.716408 4.304508 2.521931 13 H 2.589391 3.676199 2.933489 3.893711 2.583955 14 H 3.676695 4.536340 2.509572 3.673110 3.097347 11 12 13 14 11 H 0.000000 12 H 2.478682 0.000000 13 H 3.064706 1.767819 0.000000 14 H 2.472029 1.771008 1.769399 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6410273 4.2841927 3.9165077 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2945127400 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002053 -0.001733 -0.005620 Rot= 1.000000 0.000121 0.000004 -0.000314 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455229515 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002284300 0.003519080 -0.002988173 2 6 -0.003214683 -0.005386358 0.003082253 3 6 0.000506368 0.005389241 0.004438846 4 6 0.000148992 -0.003529968 -0.003762042 5 1 0.000024760 -0.000012854 -0.000033412 6 1 0.000265672 0.000201468 -0.000290325 7 1 -0.000326250 -0.000257773 0.000171387 8 1 0.001645804 0.000626813 -0.000979801 9 1 -0.001551614 -0.001105704 0.000666264 10 1 -0.000651342 -0.000624282 -0.001785766 11 1 0.000781635 0.001100198 0.001511084 12 1 -0.000007447 0.000016375 -0.000023842 13 1 -0.000049398 -0.000201840 -0.000357458 14 1 0.000143203 0.000265604 0.000350986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389241 RMS 0.002000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004440525 RMS 0.001099163 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00302 0.01382 0.03635 0.04191 Eigenvalues --- 0.04318 0.05040 0.05401 0.05505 0.05562 Eigenvalues --- 0.07465 0.07805 0.11239 0.11916 0.12913 Eigenvalues --- 0.13621 0.15360 0.15648 0.16066 0.16794 Eigenvalues --- 0.22015 0.22356 0.28821 0.29419 0.31988 Eigenvalues --- 0.33271 0.33522 0.33654 0.33805 0.33905 Eigenvalues --- 0.34185 0.34403 0.34571 0.34702 0.34854 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93218909D-04 EMin= 2.81745863D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01829616 RMS(Int)= 0.00023570 Iteration 2 RMS(Cart)= 0.00024640 RMS(Int)= 0.00006211 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006211 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000343 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89818 0.00009 0.00000 -0.00044 -0.00044 2.89774 R2 2.07152 0.00002 0.00000 0.00048 0.00048 2.07200 R3 2.07303 0.00023 0.00000 0.00031 0.00031 2.07334 R4 2.07283 -0.00022 0.00000 -0.00032 -0.00032 2.07252 R5 2.91184 0.00026 0.00000 0.00242 0.00242 2.91425 R6 2.07675 -0.00043 0.00000 -0.00029 -0.00029 2.07646 R7 2.07571 0.00036 0.00000 -0.00024 -0.00024 2.07547 R8 2.89799 0.00011 0.00000 0.00024 0.00024 2.89822 R9 2.07677 -0.00043 0.00000 -0.00021 -0.00021 2.07656 R10 2.07572 0.00036 0.00000 -0.00004 -0.00004 2.07568 R11 2.07151 0.00002 0.00000 -0.00024 -0.00024 2.07126 R12 2.07291 0.00026 0.00000 0.00032 0.00032 2.07322 R13 2.07281 -0.00021 0.00000 -0.00010 -0.00010 2.07271 A1 1.94421 0.00004 0.00000 0.00156 0.00156 1.94577 A2 1.95114 0.00062 0.00000 -0.00043 -0.00043 1.95071 A3 1.93392 -0.00070 0.00000 -0.00022 -0.00022 1.93371 A4 1.87488 -0.00021 0.00000 -0.00029 -0.00029 1.87459 A5 1.87993 0.00023 0.00000 -0.00044 -0.00044 1.87949 A6 1.87645 0.00002 0.00000 -0.00025 -0.00025 1.87620 A7 1.98426 -0.00013 0.00000 -0.00234 -0.00247 1.98179 A8 1.94470 -0.00278 0.00000 -0.02326 -0.02323 1.92147 A9 1.86596 0.00283 0.00000 0.02333 0.02336 1.88932 A10 1.90804 0.00123 0.00000 0.00299 0.00282 1.91086 A11 1.90502 -0.00099 0.00000 0.00101 0.00091 1.90592 A12 1.85028 -0.00012 0.00000 -0.00079 -0.00063 1.84964 A13 1.98430 -0.00011 0.00000 -0.00193 -0.00205 1.98224 A14 1.90812 0.00122 0.00000 0.00214 0.00198 1.91010 A15 1.90481 -0.00100 0.00000 0.00193 0.00182 1.90664 A16 1.94473 -0.00280 0.00000 -0.02226 -0.02224 1.92250 A17 1.86602 0.00283 0.00000 0.02231 0.02233 1.88835 A18 1.85025 -0.00012 0.00000 -0.00129 -0.00114 1.84910 A19 1.94405 0.00004 0.00000 0.00082 0.00082 1.94487 A20 1.95075 0.00063 0.00000 -0.00066 -0.00066 1.95009 A21 1.93403 -0.00070 0.00000 -0.00106 -0.00106 1.93298 A22 1.87515 -0.00021 0.00000 0.00086 0.00086 1.87600 A23 1.88002 0.00023 0.00000 0.00083 0.00083 1.88085 A24 1.87656 0.00002 0.00000 -0.00073 -0.00073 1.87583 D1 -3.13577 0.00034 0.00000 0.01855 0.01852 -3.11725 D2 -0.97022 -0.00033 0.00000 0.00225 0.00235 -0.96787 D3 1.04399 -0.00029 0.00000 0.00265 0.00257 1.04656 D4 -1.03793 0.00052 0.00000 0.01896 0.01893 -1.01900 D5 1.12761 -0.00014 0.00000 0.00266 0.00276 1.13038 D6 -3.14137 -0.00010 0.00000 0.00306 0.00299 -3.13838 D7 1.05485 0.00049 0.00000 0.01821 0.01818 1.07303 D8 -3.06279 -0.00018 0.00000 0.00191 0.00201 -3.06078 D9 -1.04859 -0.00014 0.00000 0.00231 0.00224 -1.04635 D10 1.50796 -0.00444 0.00000 0.00000 0.00000 1.50796 D11 -0.67743 -0.00163 0.00000 0.02910 0.02911 -0.64832 D12 -2.69395 -0.00161 0.00000 0.02838 0.02837 -2.66558 D13 -0.67729 -0.00164 0.00000 0.03005 0.03007 -0.64723 D14 -2.86269 0.00117 0.00000 0.05914 0.05918 -2.80351 D15 1.40398 0.00119 0.00000 0.05842 0.05844 1.46242 D16 -2.69392 -0.00162 0.00000 0.02877 0.02876 -2.66516 D17 1.40387 0.00118 0.00000 0.05787 0.05787 1.46175 D18 -0.61264 0.00120 0.00000 0.05715 0.05713 -0.55551 D19 -3.13690 0.00034 0.00000 0.02140 0.02138 -3.11552 D20 -1.03911 0.00053 0.00000 0.02261 0.02259 -1.01652 D21 1.05363 0.00049 0.00000 0.02052 0.02050 1.07413 D22 -0.97119 -0.00033 0.00000 0.00508 0.00517 -0.96602 D23 1.12661 -0.00014 0.00000 0.00628 0.00637 1.13298 D24 -3.06384 -0.00018 0.00000 0.00419 0.00428 -3.05956 D25 1.04303 -0.00030 0.00000 0.00481 0.00474 1.04777 D26 3.14083 -0.00011 0.00000 0.00601 0.00594 -3.13641 D27 -1.04962 -0.00014 0.00000 0.00393 0.00386 -1.04576 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.053117 0.001800 NO RMS Displacement 0.018326 0.001200 NO Predicted change in Energy=-2.007411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295247 -0.449238 -0.013081 2 6 0 0.203404 0.255681 1.254124 3 6 0 1.573108 -0.255396 1.745000 4 6 0 2.763790 0.449155 1.083155 5 1 0 3.717659 0.041618 1.437278 6 1 0 2.744118 0.341224 -0.008448 7 1 0 2.754301 1.522597 1.308253 8 1 0 1.637861 -1.340425 1.583661 9 1 0 1.646981 -0.106833 2.830797 10 1 0 0.255420 1.340464 1.086990 11 1 0 -0.542592 0.107309 2.046411 12 1 0 -1.258102 -0.043687 -0.345725 13 1 0 0.411978 -0.339628 -0.844698 14 1 0 -0.429869 -1.522841 0.165987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533419 0.000000 3 C 2.572776 1.542157 0.000000 4 C 3.371431 2.573371 1.533673 0.000000 5 H 4.295102 3.525529 2.186780 1.096065 0.000000 6 H 3.140476 2.838421 2.191300 1.097102 1.768522 7 H 3.864427 2.848698 2.178813 1.096830 1.771442 8 H 2.660959 2.171132 1.098867 2.172745 2.501406 9 H 3.460800 2.168232 1.098401 2.147239 2.500328 10 H 2.171733 1.098815 2.171647 2.662022 3.714405 11 H 2.147657 1.098291 2.167624 3.460763 4.304080 12 H 1.096455 2.187496 3.525862 4.296534 5.286263 13 H 1.097164 2.191564 2.839340 3.141626 4.034884 14 H 1.096728 2.179040 2.848089 3.863861 4.611475 6 7 8 9 10 6 H 0.000000 7 H 1.769024 0.000000 8 H 2.566429 3.085317 0.000000 9 H 3.076650 2.489848 1.754189 0.000000 10 H 2.896909 2.515261 3.056957 2.659319 0.000000 11 H 3.883249 3.662981 2.657902 2.335669 1.754419 12 H 4.034808 4.613921 3.713578 4.305089 2.501858 13 H 2.569387 3.686402 2.898501 3.884417 2.564886 14 H 3.685018 4.551747 2.513678 3.663276 3.084863 11 12 13 14 11 H 0.000000 12 H 2.501413 0.000000 13 H 3.077251 1.767972 0.000000 14 H 2.491202 1.770796 1.769233 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6097540 4.2910382 3.9222302 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3131474766 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001107 -0.003311 0.003537 Rot= 1.000000 0.000261 0.000021 -0.000588 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455435953 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837744 0.001710905 -0.001601047 2 6 -0.001514446 -0.003193746 0.001312720 3 6 0.000472311 0.003244247 0.002010225 4 6 -0.000141249 -0.001698429 -0.001810490 5 1 0.000098694 0.000008719 -0.000006188 6 1 0.000023213 -0.000075042 -0.000009728 7 1 0.000042605 -0.000049156 0.000011440 8 1 0.000105485 0.000090326 -0.000126672 9 1 -0.000126966 -0.000060018 0.000012180 10 1 0.000035395 -0.000042780 -0.000044681 11 1 -0.000021866 0.000072153 0.000065674 12 1 0.000108915 0.000008369 0.000091335 13 1 0.000036464 0.000015162 0.000059357 14 1 0.000043701 -0.000030710 0.000035875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244247 RMS 0.000994043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298277 RMS 0.000494505 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0363D+00 4.4142D-01 Trust test= 1.03D+00 RLast= 1.47D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00302 0.01334 0.03636 0.04195 Eigenvalues --- 0.04321 0.05044 0.05406 0.05506 0.05558 Eigenvalues --- 0.07465 0.07799 0.11120 0.11877 0.12914 Eigenvalues --- 0.13618 0.15380 0.15640 0.16154 0.16785 Eigenvalues --- 0.22059 0.22319 0.28810 0.29419 0.31995 Eigenvalues --- 0.33272 0.33521 0.33651 0.33805 0.33895 Eigenvalues --- 0.34185 0.34417 0.34563 0.34708 0.34848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67148711D-06 EMin= 2.83747331D-03 Quartic linear search produced a step of 0.05500. Iteration 1 RMS(Cart)= 0.00138959 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89774 0.00006 -0.00002 0.00032 0.00030 2.89804 R2 2.07200 -0.00012 0.00003 -0.00040 -0.00037 2.07163 R3 2.07334 -0.00001 0.00002 -0.00004 -0.00002 2.07332 R4 2.07252 0.00003 -0.00002 0.00008 0.00006 2.07257 R5 2.91425 -0.00004 0.00013 -0.00036 -0.00022 2.91403 R6 2.07646 -0.00003 -0.00002 0.00002 0.00000 2.07646 R7 2.07547 0.00005 -0.00001 0.00011 0.00010 2.07557 R8 2.89822 -0.00004 0.00001 -0.00023 -0.00022 2.89800 R9 2.07656 -0.00006 -0.00001 -0.00006 -0.00007 2.07649 R10 2.07568 0.00000 0.00000 -0.00008 -0.00008 2.07559 R11 2.07126 0.00008 -0.00001 0.00025 0.00024 2.07150 R12 2.07322 0.00001 0.00002 0.00002 0.00004 2.07326 R13 2.07271 -0.00004 -0.00001 -0.00009 -0.00010 2.07261 A1 1.94577 -0.00007 0.00009 -0.00047 -0.00039 1.94538 A2 1.95071 -0.00008 -0.00002 -0.00090 -0.00092 1.94979 A3 1.93371 -0.00002 -0.00001 0.00005 0.00004 1.93374 A4 1.87459 0.00008 -0.00002 0.00052 0.00050 1.87510 A5 1.87949 0.00007 -0.00002 0.00083 0.00080 1.88030 A6 1.87620 0.00004 -0.00001 0.00007 0.00005 1.87625 A7 1.98179 0.00016 -0.00014 0.00073 0.00059 1.98238 A8 1.92147 -0.00095 -0.00128 0.00017 -0.00111 1.92036 A9 1.88932 0.00088 0.00128 -0.00035 0.00094 1.89025 A10 1.91086 -0.00003 0.00015 -0.00089 -0.00074 1.91012 A11 1.90592 -0.00006 0.00005 0.00047 0.00051 1.90643 A12 1.84964 0.00001 -0.00003 -0.00018 -0.00021 1.84943 A13 1.98224 0.00016 -0.00011 0.00053 0.00041 1.98266 A14 1.91010 0.00006 0.00011 -0.00017 -0.00007 1.91003 A15 1.90664 -0.00016 0.00010 -0.00040 -0.00031 1.90633 A16 1.92250 -0.00106 -0.00122 -0.00090 -0.00212 1.92037 A17 1.88835 0.00098 0.00123 0.00061 0.00184 1.89019 A18 1.84910 0.00003 -0.00006 0.00033 0.00027 1.84937 A19 1.94487 0.00006 0.00004 0.00011 0.00016 1.94502 A20 1.95009 -0.00004 -0.00004 -0.00058 -0.00062 1.94947 A21 1.93298 0.00003 -0.00006 0.00083 0.00077 1.93375 A22 1.87600 -0.00004 0.00005 -0.00048 -0.00043 1.87558 A23 1.88085 -0.00005 0.00005 -0.00040 -0.00035 1.88050 A24 1.87583 0.00003 -0.00004 0.00049 0.00045 1.87628 D1 -3.11725 0.00044 0.00102 0.00030 0.00132 -3.11593 D2 -0.96787 -0.00020 0.00013 -0.00020 -0.00006 -0.96793 D3 1.04656 -0.00021 0.00014 -0.00052 -0.00039 1.04617 D4 -1.01900 0.00044 0.00104 0.00002 0.00106 -1.01794 D5 1.13038 -0.00021 0.00015 -0.00048 -0.00032 1.13005 D6 -3.13838 -0.00021 0.00016 -0.00081 -0.00065 -3.13902 D7 1.07303 0.00042 0.00100 -0.00047 0.00053 1.07356 D8 -3.06078 -0.00023 0.00011 -0.00096 -0.00085 -3.06163 D9 -1.04635 -0.00024 0.00012 -0.00129 -0.00117 -1.04752 D10 1.50796 -0.00230 0.00000 0.00000 0.00000 1.50796 D11 -0.64832 -0.00108 0.00160 0.00092 0.00252 -0.64579 D12 -2.66558 -0.00106 0.00156 0.00085 0.00241 -2.66317 D13 -0.64723 -0.00115 0.00165 -0.00008 0.00158 -0.64565 D14 -2.80351 0.00007 0.00326 0.00085 0.00410 -2.79940 D15 1.46242 0.00009 0.00321 0.00077 0.00399 1.46640 D16 -2.66516 -0.00111 0.00158 0.00038 0.00196 -2.66320 D17 1.46175 0.00011 0.00318 0.00130 0.00448 1.46623 D18 -0.55551 0.00012 0.00314 0.00122 0.00437 -0.55115 D19 -3.11552 0.00040 0.00118 -0.00268 -0.00150 -3.11703 D20 -1.01652 0.00037 0.00124 -0.00361 -0.00237 -1.01889 D21 1.07413 0.00041 0.00113 -0.00281 -0.00168 1.07244 D22 -0.96602 -0.00021 0.00028 -0.00320 -0.00291 -0.96893 D23 1.13298 -0.00024 0.00035 -0.00413 -0.00377 1.12921 D24 -3.05956 -0.00020 0.00024 -0.00333 -0.00309 -3.06264 D25 1.04777 -0.00019 0.00026 -0.00295 -0.00270 1.04508 D26 -3.13641 -0.00022 0.00033 -0.00388 -0.00356 -3.13997 D27 -1.04576 -0.00018 0.00021 -0.00308 -0.00288 -1.04864 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004711 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-1.386701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295937 -0.449421 -0.012957 2 6 0 0.203315 0.255192 1.254374 3 6 0 1.573219 -0.255222 1.745012 4 6 0 2.763790 0.449562 1.083486 5 1 0 3.717890 0.043268 1.438810 6 1 0 2.745053 0.339335 -0.007924 7 1 0 2.753814 1.523317 1.306802 8 1 0 1.639417 -1.339751 1.581168 9 1 0 1.645851 -0.108859 2.831147 10 1 0 0.256020 1.339752 1.086012 11 1 0 -0.542528 0.108443 2.047180 12 1 0 -1.258211 -0.042796 -0.345326 13 1 0 0.411948 -0.339766 -0.843994 14 1 0 -0.430832 -1.523054 0.165915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533577 0.000000 3 C 2.573308 1.542039 0.000000 4 C 3.372282 2.573522 1.533557 0.000000 5 H 4.296648 3.525786 2.186887 1.096192 0.000000 6 H 3.141621 2.839175 2.190772 1.097122 1.768363 7 H 3.864510 2.848848 2.179228 1.096777 1.771274 8 H 2.660736 2.170950 1.098832 2.171069 2.500612 9 H 3.460556 2.167869 1.098356 2.148473 2.501018 10 H 2.171066 1.098815 2.170999 2.661082 3.713473 11 H 2.148531 1.098343 2.167935 3.460752 4.304129 12 H 1.096259 2.187211 3.525851 4.296558 5.286977 13 H 1.097154 2.191039 2.838776 3.141557 4.035736 14 H 1.096759 2.179230 2.849064 3.865069 4.613624 6 7 8 9 10 6 H 0.000000 7 H 1.769292 0.000000 8 H 2.562612 3.084528 0.000000 9 H 3.077247 2.493031 1.754304 0.000000 10 H 2.897036 2.514244 3.055929 2.659999 0.000000 11 H 3.883936 3.662772 2.659947 2.334701 1.754321 12 H 4.035590 4.612871 3.713451 4.304406 2.500612 13 H 2.569742 3.685287 2.896215 3.883619 2.563205 14 H 3.685778 4.552358 2.514452 3.662789 3.084478 11 12 13 14 11 H 0.000000 12 H 2.501831 0.000000 13 H 3.077467 1.768132 0.000000 14 H 2.492673 1.771183 1.769283 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6148755 4.2897886 3.9212500 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3110182121 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000270 -0.000133 0.000291 Rot= 1.000000 -0.000023 -0.000023 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455437449 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055452 0.001666416 -0.001375599 2 6 -0.001541750 -0.002968780 0.001177017 3 6 0.000457805 0.002965130 0.001898899 4 6 -0.000018545 -0.001652966 -0.001744678 5 1 0.000014298 0.000004977 -0.000006497 6 1 0.000010714 -0.000009313 0.000000714 7 1 0.000009665 -0.000007077 0.000000328 8 1 0.000014397 0.000012734 -0.000005350 9 1 0.000002531 -0.000002096 -0.000003709 10 1 -0.000004686 -0.000003197 0.000001906 11 1 0.000002982 0.000003982 0.000005012 12 1 0.000008134 -0.000005981 0.000026746 13 1 -0.000009437 -0.000000229 0.000014103 14 1 -0.000001559 -0.000003600 0.000011107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968780 RMS 0.000935357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170002 RMS 0.000463996 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-06 DEPred=-1.39D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 4.0363D+00 4.0559D-02 Trust test= 1.08D+00 RLast= 1.35D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00302 0.01388 0.03632 0.04198 Eigenvalues --- 0.04288 0.05000 0.05412 0.05532 0.05557 Eigenvalues --- 0.07463 0.07804 0.10908 0.11819 0.12879 Eigenvalues --- 0.13438 0.15390 0.15599 0.16205 0.16755 Eigenvalues --- 0.21577 0.22243 0.28791 0.29397 0.31742 Eigenvalues --- 0.33272 0.33494 0.33543 0.33806 0.33896 Eigenvalues --- 0.34125 0.34376 0.34576 0.34758 0.34914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63177378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08123 -0.08123 Iteration 1 RMS(Cart)= 0.00044840 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89804 0.00000 0.00002 0.00000 0.00003 2.89807 R2 2.07163 -0.00002 -0.00003 -0.00004 -0.00007 2.07156 R3 2.07332 -0.00001 0.00000 -0.00002 -0.00002 2.07330 R4 2.07257 0.00000 0.00000 0.00000 0.00001 2.07258 R5 2.91403 0.00005 -0.00002 0.00010 0.00009 2.91412 R6 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R7 2.07557 0.00000 0.00001 0.00000 0.00001 2.07558 R8 2.89800 -0.00001 -0.00002 -0.00004 -0.00006 2.89794 R9 2.07649 -0.00001 -0.00001 -0.00002 -0.00002 2.07647 R10 2.07559 0.00000 -0.00001 0.00000 -0.00001 2.07559 R11 2.07150 0.00001 0.00002 0.00002 0.00004 2.07155 R12 2.07326 -0.00001 0.00000 -0.00001 -0.00001 2.07325 R13 2.07261 -0.00001 -0.00001 -0.00001 -0.00002 2.07259 A1 1.94538 -0.00001 -0.00003 -0.00008 -0.00012 1.94526 A2 1.94979 0.00000 -0.00007 0.00005 -0.00002 1.94976 A3 1.93374 -0.00001 0.00000 -0.00006 -0.00006 1.93369 A4 1.87510 0.00001 0.00004 0.00008 0.00012 1.87522 A5 1.88030 0.00001 0.00007 0.00000 0.00007 1.88037 A6 1.87625 0.00000 0.00000 0.00002 0.00002 1.87627 A7 1.98238 0.00006 0.00005 0.00021 0.00026 1.98265 A8 1.92036 -0.00088 -0.00009 0.00004 -0.00005 1.92031 A9 1.89025 0.00085 0.00008 -0.00011 -0.00004 1.89022 A10 1.91012 0.00002 -0.00006 0.00003 -0.00003 1.91008 A11 1.90643 -0.00004 0.00004 -0.00012 -0.00008 1.90635 A12 1.84943 0.00000 -0.00002 -0.00007 -0.00009 1.84935 A13 1.98266 0.00006 0.00003 0.00018 0.00021 1.98287 A14 1.91003 0.00003 -0.00001 0.00004 0.00003 1.91007 A15 1.90633 -0.00004 -0.00002 -0.00010 -0.00013 1.90620 A16 1.92037 -0.00089 -0.00017 0.00000 -0.00017 1.92020 A17 1.89019 0.00086 0.00015 -0.00010 0.00005 1.89023 A18 1.84937 0.00000 0.00002 -0.00002 0.00000 1.84937 A19 1.94502 0.00001 0.00001 -0.00005 -0.00004 1.94499 A20 1.94947 0.00001 -0.00005 0.00012 0.00007 1.94954 A21 1.93375 0.00000 0.00006 0.00003 0.00009 1.93384 A22 1.87558 -0.00001 -0.00003 -0.00007 -0.00011 1.87547 A23 1.88050 -0.00001 -0.00003 -0.00009 -0.00012 1.88038 A24 1.87628 0.00000 0.00004 0.00006 0.00010 1.87638 D1 -3.11593 0.00039 0.00011 -0.00051 -0.00040 -3.11633 D2 -0.96793 -0.00020 -0.00001 -0.00029 -0.00029 -0.96822 D3 1.04617 -0.00020 -0.00003 -0.00041 -0.00044 1.04573 D4 -1.01794 0.00040 0.00009 -0.00043 -0.00034 -1.01828 D5 1.13005 -0.00020 -0.00003 -0.00021 -0.00023 1.12982 D6 -3.13902 -0.00020 -0.00005 -0.00033 -0.00038 -3.13941 D7 1.07356 0.00040 0.00004 -0.00041 -0.00037 1.07319 D8 -3.06163 -0.00020 -0.00007 -0.00019 -0.00026 -3.06189 D9 -1.04752 -0.00020 -0.00010 -0.00032 -0.00041 -1.04793 D10 1.50796 -0.00217 0.00000 0.00000 0.00000 1.50796 D11 -0.64579 -0.00107 0.00021 -0.00015 0.00005 -0.64574 D12 -2.66317 -0.00106 0.00020 -0.00009 0.00011 -2.66306 D13 -0.64565 -0.00108 0.00013 -0.00023 -0.00010 -0.64574 D14 -2.79940 0.00002 0.00033 -0.00038 -0.00004 -2.79945 D15 1.46640 0.00003 0.00032 -0.00031 0.00001 1.46642 D16 -2.66320 -0.00107 0.00016 -0.00009 0.00007 -2.66313 D17 1.46623 0.00003 0.00036 -0.00024 0.00012 1.46635 D18 -0.55115 0.00004 0.00035 -0.00018 0.00018 -0.55097 D19 -3.11703 0.00039 -0.00012 -0.00057 -0.00069 -3.11772 D20 -1.01889 0.00039 -0.00019 -0.00061 -0.00080 -1.01969 D21 1.07244 0.00040 -0.00014 -0.00044 -0.00058 1.07187 D22 -0.96893 -0.00020 -0.00024 -0.00039 -0.00063 -0.96956 D23 1.12921 -0.00021 -0.00031 -0.00043 -0.00074 1.12846 D24 -3.06264 -0.00020 -0.00025 -0.00026 -0.00051 -3.06316 D25 1.04508 -0.00020 -0.00022 -0.00048 -0.00070 1.04438 D26 -3.13997 -0.00020 -0.00029 -0.00052 -0.00081 -3.14078 D27 -1.04864 -0.00019 -0.00023 -0.00035 -0.00058 -1.04922 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-3.923135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.542 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0988 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.462 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7145 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.7954 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4352 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7332 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5012 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5822 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 110.0287 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 108.3035 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 109.4415 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2305 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9647 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5979 -DE/DX = 0.0001 ! ! A14 A(2,3,8) 109.4368 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2247 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.0294 -DE/DX = -0.0009 ! ! A17 A(4,3,9) 108.2997 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.9612 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4416 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6965 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7956 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4626 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7448 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.503 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.5298 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.4586 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.9414 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.3238 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.7474 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.8527 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.5105 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.4183 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.0183 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 86.3999 -DE/DX = -0.0022 ! ! D11 D(1,2,3,8) -37.0013 -DE/DX = -0.0011 ! ! D12 D(1,2,3,9) -152.5885 -DE/DX = -0.0011 ! ! D13 D(10,2,3,4) -36.9928 -DE/DX = -0.0011 ! ! D14 D(10,2,3,8) -160.394 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 84.0188 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -152.59 -DE/DX = -0.0011 ! ! D17 D(11,2,3,8) 84.0088 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -31.5784 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.5925 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.3782 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.4466 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.5157 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.6987 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.4766 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.8784 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.9072 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.0825 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00935727 RMS(Int)= 0.00637109 Iteration 2 RMS(Cart)= 0.00004993 RMS(Int)= 0.00637100 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00637100 Iteration 1 RMS(Cart)= 0.00614679 RMS(Int)= 0.00419213 Iteration 2 RMS(Cart)= 0.00404026 RMS(Int)= 0.00463996 Iteration 3 RMS(Cart)= 0.00265672 RMS(Int)= 0.00533350 Iteration 4 RMS(Cart)= 0.00174746 RMS(Int)= 0.00590476 Iteration 5 RMS(Cart)= 0.00114962 RMS(Int)= 0.00631664 Iteration 6 RMS(Cart)= 0.00075641 RMS(Int)= 0.00660023 Iteration 7 RMS(Cart)= 0.00049773 RMS(Int)= 0.00679158 Iteration 8 RMS(Cart)= 0.00032754 RMS(Int)= 0.00691937 Iteration 9 RMS(Cart)= 0.00021555 RMS(Int)= 0.00700423 Iteration 10 RMS(Cart)= 0.00014185 RMS(Int)= 0.00706040 Iteration 11 RMS(Cart)= 0.00009336 RMS(Int)= 0.00709749 Iteration 12 RMS(Cart)= 0.00006144 RMS(Int)= 0.00712197 Iteration 13 RMS(Cart)= 0.00004043 RMS(Int)= 0.00713810 Iteration 14 RMS(Cart)= 0.00002661 RMS(Int)= 0.00714872 Iteration 15 RMS(Cart)= 0.00001751 RMS(Int)= 0.00715572 Iteration 16 RMS(Cart)= 0.00001153 RMS(Int)= 0.00716033 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00716336 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00716536 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00716667 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00716754 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00716811 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314001 -0.460746 -0.009161 2 6 0 0.213144 0.263509 1.235678 3 6 0 1.577507 -0.263568 1.724307 4 6 0 2.775237 0.460917 1.097880 5 1 0 3.725404 0.050972 1.459571 6 1 0 2.774712 0.374790 0.004109 7 1 0 2.756770 1.529408 1.344748 8 1 0 1.630920 -1.348123 1.556058 9 1 0 1.652350 -0.122083 2.810936 10 1 0 0.278526 1.348141 1.072255 11 1 0 -0.534764 0.121567 2.027423 12 1 0 -1.277107 -0.050235 -0.334147 13 1 0 0.381550 -0.375476 -0.853404 14 1 0 -0.457438 -1.529073 0.193452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.573245 1.542094 0.000000 4 C 3.408577 2.573379 1.533574 0.000000 5 H 4.328489 3.525800 2.186889 1.096217 0.000000 6 H 3.199757 2.844429 2.190864 1.097157 1.768344 7 H 3.901719 2.843313 2.179332 1.096794 1.771217 8 H 2.649541 2.170273 1.098826 2.189067 2.520642 9 H 3.454588 2.168278 1.098354 2.129630 2.480663 10 H 2.189205 1.098822 2.170283 2.649791 3.703192 11 H 2.129671 1.098351 2.168386 3.454753 4.298427 12 H 1.096224 2.187152 3.525842 4.328218 5.315334 13 H 1.097181 2.191102 2.843841 3.199500 4.088162 14 H 1.096791 2.179281 2.843593 3.902338 4.647125 6 7 8 9 10 6 H 0.000000 7 H 1.769400 0.000000 8 H 2.585582 3.097155 0.000000 9 H 3.063471 2.469184 1.754523 0.000000 10 H 2.884319 2.499761 3.054975 2.659316 0.000000 11 H 3.887230 3.644484 2.659391 2.335964 1.754500 12 H 4.088068 4.646087 3.703243 4.298654 2.520598 13 H 2.650557 3.755280 2.883136 3.886711 2.586432 14 H 3.755974 4.583767 2.500136 3.644455 3.097144 11 12 13 14 11 H 0.000000 12 H 2.481451 0.000000 13 H 3.063633 1.768205 0.000000 14 H 2.468611 1.771208 1.769348 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9258862 4.2186579 3.8990146 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1917093686 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002080 -0.001494 -0.005889 Rot= 1.000000 0.000096 -0.000001 -0.000281 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454809692 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002429248 0.003601145 -0.003271252 2 6 -0.003461342 -0.005538790 0.003331068 3 6 0.000534873 0.005534601 0.004785325 4 6 0.000210757 -0.003611085 -0.004073238 5 1 0.000025847 -0.000003680 -0.000023236 6 1 0.000282959 0.000212963 -0.000248872 7 1 -0.000328331 -0.000257000 0.000164267 8 1 0.001669913 0.000662190 -0.000955236 9 1 -0.001558050 -0.001144237 0.000619903 10 1 -0.000677248 -0.000655046 -0.001795617 11 1 0.000819413 0.001142665 0.001478718 12 1 -0.000014579 0.000004185 -0.000010604 13 1 -0.000077763 -0.000208118 -0.000343993 14 1 0.000144304 0.000260207 0.000342769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538790 RMS 0.002093746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660766 RMS 0.001141750 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00302 0.01388 0.03636 0.04193 Eigenvalues --- 0.04286 0.05001 0.05411 0.05533 0.05557 Eigenvalues --- 0.07456 0.07802 0.10903 0.11823 0.12877 Eigenvalues --- 0.13443 0.15402 0.15585 0.16206 0.16756 Eigenvalues --- 0.21594 0.22288 0.28805 0.29393 0.31721 Eigenvalues --- 0.33270 0.33493 0.33544 0.33807 0.33897 Eigenvalues --- 0.34125 0.34379 0.34580 0.34753 0.34918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08194002D-04 EMin= 2.76615333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01589916 RMS(Int)= 0.00022035 Iteration 2 RMS(Cart)= 0.00022585 RMS(Int)= 0.00006450 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006450 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000258 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 0.00010 0.00000 0.00001 0.00001 2.89817 R2 2.07156 0.00002 0.00000 -0.00030 -0.00030 2.07126 R3 2.07337 0.00020 0.00000 0.00010 0.00010 2.07347 R4 2.07263 -0.00021 0.00000 -0.00021 -0.00021 2.07242 R5 2.91413 0.00035 0.00000 0.00318 0.00318 2.91732 R6 2.07647 -0.00042 0.00000 -0.00027 -0.00027 2.07621 R7 2.07558 0.00036 0.00000 -0.00006 -0.00006 2.07552 R8 2.89803 0.00012 0.00000 -0.00036 -0.00036 2.89768 R9 2.07648 -0.00043 0.00000 -0.00043 -0.00043 2.07605 R10 2.07559 0.00036 0.00000 -0.00011 -0.00011 2.07548 R11 2.07155 0.00002 0.00000 0.00025 0.00025 2.07180 R12 2.07333 0.00023 0.00000 0.00021 0.00021 2.07353 R13 2.07264 -0.00021 0.00000 -0.00032 -0.00032 2.07232 A1 1.94526 0.00003 0.00000 0.00020 0.00020 1.94546 A2 1.94977 0.00063 0.00000 -0.00085 -0.00085 1.94891 A3 1.93371 -0.00070 0.00000 -0.00070 -0.00070 1.93301 A4 1.87522 -0.00021 0.00000 0.00100 0.00100 1.87622 A5 1.88034 0.00022 0.00000 0.00045 0.00045 1.88079 A6 1.87628 0.00002 0.00000 -0.00001 -0.00002 1.87626 A7 1.98219 -0.00001 0.00000 0.00070 0.00057 1.98277 A8 1.94537 -0.00292 0.00000 -0.02416 -0.02412 1.92126 A9 1.86505 0.00290 0.00000 0.02303 0.02304 1.88808 A10 1.90907 0.00121 0.00000 0.00233 0.00219 1.91126 A11 1.90697 -0.00103 0.00000 0.00037 0.00022 1.90720 A12 1.84969 -0.00011 0.00000 -0.00158 -0.00142 1.84826 A13 1.98242 -0.00001 0.00000 0.00045 0.00032 1.98274 A14 1.90905 0.00121 0.00000 0.00252 0.00237 1.91143 A15 1.90682 -0.00103 0.00000 0.00058 0.00044 1.90726 A16 1.94526 -0.00292 0.00000 -0.02459 -0.02455 1.92071 A17 1.86507 0.00289 0.00000 0.02300 0.02302 1.88808 A18 1.84971 -0.00011 0.00000 -0.00123 -0.00107 1.84864 A19 1.94498 0.00004 0.00000 0.00046 0.00046 1.94543 A20 1.94954 0.00065 0.00000 -0.00017 -0.00017 1.94937 A21 1.93385 -0.00071 0.00000 0.00002 0.00002 1.93388 A22 1.87547 -0.00022 0.00000 -0.00027 -0.00027 1.87520 A23 1.88036 0.00022 0.00000 -0.00039 -0.00039 1.87997 A24 1.87638 0.00001 0.00000 0.00034 0.00034 1.87673 D1 -3.12796 0.00036 0.00000 0.01346 0.01345 -3.11451 D2 -0.96209 -0.00035 0.00000 -0.00206 -0.00197 -0.96406 D3 1.05123 -0.00033 0.00000 -0.00322 -0.00331 1.04793 D4 -1.02991 0.00055 0.00000 0.01428 0.01428 -1.01564 D5 1.13596 -0.00016 0.00000 -0.00123 -0.00114 1.13482 D6 -3.13390 -0.00014 0.00000 -0.00240 -0.00248 -3.13639 D7 1.06159 0.00053 0.00000 0.01322 0.01322 1.07481 D8 -3.05573 -0.00019 0.00000 -0.00229 -0.00220 -3.05793 D9 -1.04240 -0.00016 0.00000 -0.00345 -0.00354 -1.04595 D10 1.57079 -0.00466 0.00000 0.00000 0.00000 1.57079 D11 -0.61463 -0.00175 0.00000 0.03010 0.03012 -0.58451 D12 -2.63214 -0.00171 0.00000 0.02984 0.02983 -2.60231 D13 -0.61463 -0.00175 0.00000 0.02949 0.02951 -0.58512 D14 -2.80005 0.00117 0.00000 0.05959 0.05962 -2.74043 D15 1.46562 0.00120 0.00000 0.05934 0.05934 1.52496 D16 -2.63221 -0.00172 0.00000 0.02988 0.02987 -2.60234 D17 1.46556 0.00120 0.00000 0.05998 0.05999 1.52554 D18 -0.55196 0.00123 0.00000 0.05972 0.05970 -0.49225 D19 -3.12935 0.00036 0.00000 0.01313 0.01312 -3.11623 D20 -1.03132 0.00056 0.00000 0.01297 0.01296 -1.01836 D21 1.06026 0.00053 0.00000 0.01331 0.01330 1.07356 D22 -0.96342 -0.00035 0.00000 -0.00267 -0.00258 -0.96600 D23 1.13460 -0.00016 0.00000 -0.00282 -0.00273 1.13187 D24 -3.05700 -0.00018 0.00000 -0.00249 -0.00240 -3.05939 D25 1.04988 -0.00033 0.00000 -0.00366 -0.00374 1.04614 D26 -3.13528 -0.00014 0.00000 -0.00381 -0.00390 -3.13918 D27 -1.04369 -0.00016 0.00000 -0.00348 -0.00356 -1.04726 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.053508 0.001800 NO RMS Displacement 0.015909 0.001200 NO Predicted change in Energy=-2.082446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315280 -0.464538 -0.006255 2 6 0 0.210635 0.261734 1.237937 3 6 0 1.577848 -0.261882 1.727633 4 6 0 2.773859 0.464795 1.100923 5 1 0 3.725284 0.048971 1.452861 6 1 0 2.766501 0.388641 0.006327 7 1 0 2.760192 1.530790 1.357939 8 1 0 1.648679 -1.340823 1.533242 9 1 0 1.640483 -0.147517 2.818162 10 1 0 0.279192 1.340976 1.043940 11 1 0 -0.530227 0.146801 2.040571 12 1 0 -1.272704 -0.047680 -0.339315 13 1 0 0.387025 -0.389932 -0.845972 14 1 0 -0.468677 -1.530335 0.201714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533646 0.000000 3 C 2.575144 1.543777 0.000000 4 C 3.410613 2.574903 1.533384 0.000000 5 H 4.326530 3.527636 2.187146 1.096347 0.000000 6 H 3.197725 2.839968 2.190655 1.097266 1.768360 7 H 3.911635 2.850465 2.179056 1.096627 1.770931 8 H 2.644817 2.173330 1.098599 2.170988 2.500056 9 H 3.450049 2.170037 1.098297 2.146713 2.499810 10 H 2.171678 1.098680 2.173268 2.644675 3.702977 11 H 2.146959 1.098320 2.170007 3.449789 4.297016 12 H 1.096066 2.187180 3.527578 4.325690 5.310473 13 H 1.097234 2.190538 2.838643 3.196550 4.076915 14 H 1.096679 2.178700 2.850555 3.911925 4.652836 6 7 8 9 10 6 H 0.000000 7 H 1.769576 0.000000 8 H 2.563599 3.084211 0.000000 9 H 3.076003 2.490525 1.753587 0.000000 10 H 2.858371 2.507984 3.050730 2.686370 0.000000 11 H 3.881372 3.634319 2.686641 2.324489 1.753422 12 H 4.077380 4.651505 3.703129 4.297242 2.500029 13 H 2.644711 3.765411 2.855980 3.880180 2.565041 14 H 3.766566 4.597058 2.508401 3.634080 3.084328 11 12 13 14 11 H 0.000000 12 H 2.500591 0.000000 13 H 3.075965 1.768768 0.000000 14 H 2.489572 1.771282 1.769291 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9210642 4.2153380 3.8965060 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1660456971 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001329 -0.002577 0.003194 Rot= 1.000000 0.000161 0.000003 -0.000487 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455022751 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001447884 0.001706281 -0.001372928 2 6 -0.001686025 -0.003174442 0.001522312 3 6 0.000300768 0.003213702 0.002160486 4 6 0.000201736 -0.001786117 -0.002009532 5 1 -0.000056211 -0.000010718 -0.000007121 6 1 -0.000076372 0.000039499 -0.000013172 7 1 -0.000040167 0.000059775 -0.000034038 8 1 -0.000005417 -0.000026963 -0.000075681 9 1 -0.000066586 -0.000066191 0.000011973 10 1 0.000052272 -0.000025653 -0.000099470 11 1 0.000049867 0.000053800 0.000042855 12 1 -0.000082829 0.000026824 -0.000063494 13 1 -0.000015410 0.000009809 -0.000028607 14 1 -0.000023508 -0.000019606 -0.000033583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213702 RMS 0.001029945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430346 RMS 0.000522750 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-04 DEPred=-2.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.0363D+00 4.3732D-01 Trust test= 1.02D+00 RLast= 1.46D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00302 0.01334 0.03631 0.04198 Eigenvalues --- 0.04289 0.05002 0.05415 0.05537 0.05557 Eigenvalues --- 0.07460 0.07806 0.10973 0.11819 0.12882 Eigenvalues --- 0.13432 0.15392 0.15613 0.16256 0.16759 Eigenvalues --- 0.21551 0.22243 0.28791 0.29417 0.31833 Eigenvalues --- 0.33268 0.33506 0.33537 0.33805 0.33899 Eigenvalues --- 0.34124 0.34380 0.34577 0.34752 0.34905 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61862182D-06 EMin= 2.76533792D-03 Quartic linear search produced a step of 0.04861. Iteration 1 RMS(Cart)= 0.00183296 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89817 -0.00004 0.00000 -0.00024 -0.00024 2.89793 R2 2.07126 0.00010 -0.00001 0.00036 0.00035 2.07161 R3 2.07347 0.00002 0.00000 -0.00001 0.00000 2.07347 R4 2.07242 0.00001 -0.00001 0.00009 0.00008 2.07250 R5 2.91732 -0.00024 0.00015 -0.00061 -0.00045 2.91686 R6 2.07621 0.00000 -0.00001 0.00005 0.00004 2.07624 R7 2.07552 -0.00001 0.00000 -0.00015 -0.00015 2.07537 R8 2.89768 0.00005 -0.00002 0.00028 0.00026 2.89794 R9 2.07605 0.00004 -0.00002 0.00018 0.00016 2.07621 R10 2.07548 0.00000 -0.00001 -0.00006 -0.00006 2.07542 R11 2.07180 -0.00005 0.00001 -0.00021 -0.00020 2.07160 R12 2.07353 0.00001 0.00001 -0.00006 -0.00005 2.07349 R13 2.07232 0.00005 -0.00002 0.00021 0.00019 2.07252 A1 1.94546 0.00004 0.00001 0.00034 0.00035 1.94581 A2 1.94891 0.00000 -0.00004 -0.00022 -0.00026 1.94865 A3 1.93301 0.00006 -0.00003 0.00082 0.00079 1.93380 A4 1.87622 -0.00004 0.00005 -0.00052 -0.00047 1.87574 A5 1.88079 -0.00004 0.00002 -0.00044 -0.00042 1.88037 A6 1.87626 -0.00003 0.00000 -0.00003 -0.00004 1.87623 A7 1.98277 -0.00019 0.00003 -0.00106 -0.00104 1.98172 A8 1.92126 -0.00093 -0.00117 -0.00018 -0.00135 1.91991 A9 1.88808 0.00107 0.00112 0.00046 0.00158 1.88967 A10 1.91126 0.00009 0.00011 -0.00040 -0.00031 1.91095 A11 1.90720 0.00001 0.00001 0.00076 0.00076 1.90796 A12 1.84826 -0.00002 -0.00007 0.00057 0.00051 1.84877 A13 1.98274 -0.00015 0.00002 -0.00078 -0.00077 1.98197 A14 1.91143 0.00006 0.00012 -0.00061 -0.00051 1.91092 A15 1.90726 0.00000 0.00002 0.00067 0.00069 1.90795 A16 1.92071 -0.00091 -0.00119 0.00039 -0.00080 1.91991 A17 1.88808 0.00106 0.00112 0.00034 0.00146 1.88954 A18 1.84864 -0.00003 -0.00005 0.00006 0.00002 1.84866 A19 1.94543 -0.00002 0.00002 0.00019 0.00021 1.94565 A20 1.94937 -0.00006 -0.00001 -0.00073 -0.00073 1.94863 A21 1.93388 -0.00001 0.00000 -0.00011 -0.00011 1.93377 A22 1.87520 0.00006 -0.00001 0.00067 0.00065 1.87585 A23 1.87997 0.00004 -0.00002 0.00048 0.00046 1.88043 A24 1.87673 -0.00001 0.00002 -0.00046 -0.00045 1.87628 D1 -3.11451 0.00047 0.00065 0.00033 0.00098 -3.11352 D2 -0.96406 -0.00025 -0.00010 -0.00110 -0.00120 -0.96525 D3 1.04793 -0.00018 -0.00016 -0.00027 -0.00043 1.04749 D4 -1.01564 0.00045 0.00069 -0.00025 0.00044 -1.01519 D5 1.13482 -0.00028 -0.00006 -0.00169 -0.00174 1.13308 D6 -3.13639 -0.00020 -0.00012 -0.00085 -0.00098 -3.13736 D7 1.07481 0.00046 0.00064 0.00011 0.00075 1.07556 D8 -3.05793 -0.00027 -0.00011 -0.00133 -0.00143 -3.05936 D9 -1.04595 -0.00019 -0.00017 -0.00049 -0.00067 -1.04661 D10 1.57079 -0.00243 0.00000 0.00000 0.00000 1.57079 D11 -0.58451 -0.00118 0.00146 0.00051 0.00197 -0.58254 D12 -2.60231 -0.00118 0.00145 0.00040 0.00185 -2.60046 D13 -0.58512 -0.00115 0.00143 0.00130 0.00274 -0.58238 D14 -2.74043 0.00010 0.00290 0.00181 0.00471 -2.73572 D15 1.52496 0.00011 0.00288 0.00170 0.00458 1.52955 D16 -2.60234 -0.00118 0.00145 0.00042 0.00187 -2.60046 D17 1.52554 0.00007 0.00292 0.00093 0.00385 1.52939 D18 -0.49225 0.00007 0.00290 0.00082 0.00372 -0.48853 D19 -3.11623 0.00047 0.00064 0.00149 0.00213 -3.11410 D20 -1.01836 0.00049 0.00063 0.00198 0.00261 -1.01575 D21 1.07356 0.00044 0.00065 0.00083 0.00148 1.07504 D22 -0.96600 -0.00026 -0.00013 0.00043 0.00031 -0.96569 D23 1.13187 -0.00023 -0.00013 0.00091 0.00078 1.13266 D24 -3.05939 -0.00029 -0.00012 -0.00023 -0.00034 -3.05974 D25 1.04614 -0.00019 -0.00018 0.00090 0.00072 1.04686 D26 -3.13918 -0.00017 -0.00019 0.00139 0.00119 -3.13798 D27 -1.04726 -0.00022 -0.00017 0.00024 0.00006 -1.04719 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.006486 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-1.249978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314184 -0.464954 -0.005487 2 6 0 0.210623 0.262004 1.238613 3 6 0 1.577443 -0.261993 1.728238 4 6 0 2.773075 0.465020 1.100859 5 1 0 3.724790 0.048205 1.450501 6 1 0 2.763069 0.390654 0.006185 7 1 0 2.760012 1.530808 1.359194 8 1 0 1.648209 -1.340649 1.531776 9 1 0 1.640055 -0.149696 2.818950 10 1 0 0.280628 1.340704 1.042022 11 1 0 -0.530371 0.149438 2.041349 12 1 0 -1.271170 -0.048051 -0.340353 13 1 0 0.389068 -0.390789 -0.844448 14 1 0 -0.468437 -1.530703 0.202309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533517 0.000000 3 C 2.573956 1.543536 0.000000 4 C 3.408815 2.574170 1.533522 0.000000 5 H 4.323950 3.527035 2.187340 1.096241 0.000000 6 H 3.194008 2.837324 2.190233 1.097242 1.768679 7 H 3.911023 2.850226 2.179174 1.096728 1.771227 8 H 2.642159 2.172809 1.098683 2.170589 2.499542 9 H 3.449041 2.170308 1.098264 2.147894 2.501587 10 H 2.170593 1.098699 2.172846 2.642457 3.701305 11 H 2.147964 1.098238 2.170298 3.449184 4.297178 12 H 1.096251 2.187459 3.526959 4.323916 5.308110 13 H 1.097233 2.190234 2.836818 3.193762 4.072658 14 H 1.096720 2.179185 2.850212 3.911227 4.651245 6 7 8 9 10 6 H 0.000000 7 H 1.769348 0.000000 8 H 2.562762 3.084016 0.000000 9 H 3.076489 2.491844 1.753640 0.000000 10 H 2.852730 2.506807 3.049556 2.688272 0.000000 11 H 3.879023 3.633199 2.688165 2.324842 1.753706 12 H 4.072792 4.650987 3.701142 4.297296 2.499535 13 H 2.640097 3.764299 2.852036 3.878605 2.562927 14 H 3.764666 4.597185 2.506749 3.633142 3.084022 11 12 13 14 11 H 0.000000 12 H 2.502056 0.000000 13 H 3.076530 1.768608 0.000000 14 H 2.491741 1.771192 1.769299 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9122971 4.2190385 3.8996476 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1848493995 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000013 -0.000328 0.000534 Rot= 1.000000 0.000041 0.000004 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455024119 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151445 0.001658202 -0.001462868 2 6 -0.001603953 -0.003020477 0.001331067 3 6 0.000419056 0.003025273 0.002051492 4 6 0.000031567 -0.001666203 -0.001882404 5 1 0.000000835 -0.000011421 -0.000013707 6 1 -0.000017990 0.000000532 -0.000020086 7 1 -0.000000448 -0.000004233 -0.000012428 8 1 -0.000007001 -0.000002123 -0.000003392 9 1 0.000003936 0.000003568 -0.000000197 10 1 0.000006264 0.000000275 0.000014934 11 1 -0.000005486 0.000004866 0.000008121 12 1 0.000003280 0.000009727 -0.000006901 13 1 0.000009554 -0.000002144 -0.000009084 14 1 0.000008940 0.000004158 0.000005455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025273 RMS 0.000970303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312158 RMS 0.000494264 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-06 DEPred=-1.25D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 4.0363D+00 3.4191D-02 Trust test= 1.09D+00 RLast= 1.14D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00305 0.01321 0.03635 0.04195 Eigenvalues --- 0.04285 0.04997 0.05416 0.05500 0.05553 Eigenvalues --- 0.07469 0.07798 0.11032 0.11854 0.12820 Eigenvalues --- 0.13427 0.15364 0.15599 0.16260 0.16752 Eigenvalues --- 0.21114 0.22236 0.28877 0.29078 0.31054 Eigenvalues --- 0.33278 0.33497 0.33532 0.33799 0.33902 Eigenvalues --- 0.34065 0.34387 0.34584 0.34725 0.34850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.22211592D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09789 -0.09789 Iteration 1 RMS(Cart)= 0.00075276 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 0.00001 -0.00002 0.00004 0.00001 2.89794 R2 2.07161 0.00000 0.00003 -0.00001 0.00002 2.07164 R3 2.07347 0.00002 0.00000 0.00005 0.00005 2.07352 R4 2.07250 -0.00001 0.00001 -0.00002 -0.00001 2.07249 R5 2.91686 -0.00004 -0.00004 -0.00001 -0.00005 2.91681 R6 2.07624 0.00000 0.00000 -0.00001 -0.00001 2.07623 R7 2.07537 0.00001 -0.00002 0.00002 0.00000 2.07537 R8 2.89794 -0.00001 0.00003 -0.00003 -0.00001 2.89793 R9 2.07621 0.00000 0.00002 -0.00001 0.00001 2.07621 R10 2.07542 0.00000 -0.00001 0.00000 -0.00001 2.07541 R11 2.07160 0.00000 -0.00002 0.00001 -0.00001 2.07158 R12 2.07349 0.00001 0.00000 0.00004 0.00003 2.07352 R13 2.07252 -0.00001 0.00002 -0.00003 -0.00001 2.07251 A1 1.94581 0.00001 0.00003 0.00010 0.00013 1.94594 A2 1.94865 -0.00001 -0.00003 -0.00007 -0.00010 1.94855 A3 1.93380 0.00000 0.00008 -0.00005 0.00002 1.93382 A4 1.87574 0.00000 -0.00005 -0.00006 -0.00010 1.87564 A5 1.88037 0.00001 -0.00004 0.00014 0.00010 1.88047 A6 1.87623 0.00000 0.00000 -0.00005 -0.00006 1.87617 A7 1.98172 -0.00004 -0.00010 -0.00014 -0.00024 1.98148 A8 1.91991 -0.00090 -0.00013 0.00016 0.00002 1.91993 A9 1.88967 0.00094 0.00015 -0.00005 0.00010 1.88977 A10 1.91095 0.00004 -0.00003 -0.00001 -0.00004 1.91092 A11 1.90796 0.00000 0.00007 0.00010 0.00018 1.90813 A12 1.84877 -0.00002 0.00005 -0.00005 0.00000 1.84877 A13 1.98197 -0.00004 -0.00008 -0.00015 -0.00022 1.98175 A14 1.91092 0.00004 -0.00005 -0.00003 -0.00008 1.91084 A15 1.90795 -0.00001 0.00007 0.00007 0.00014 1.90808 A16 1.91991 -0.00090 -0.00008 0.00010 0.00002 1.91994 A17 1.88954 0.00094 0.00014 -0.00002 0.00012 1.88966 A18 1.84866 -0.00001 0.00000 0.00004 0.00004 1.84870 A19 1.94565 0.00000 0.00002 0.00002 0.00004 1.94569 A20 1.94863 -0.00002 -0.00007 -0.00009 -0.00017 1.94847 A21 1.93377 0.00001 -0.00001 0.00001 0.00000 1.93377 A22 1.87585 0.00001 0.00006 0.00000 0.00006 1.87591 A23 1.88043 0.00001 0.00005 0.00009 0.00013 1.88056 A24 1.87628 0.00000 -0.00004 -0.00002 -0.00007 1.87621 D1 -3.11352 0.00044 0.00010 0.00093 0.00103 -3.11249 D2 -0.96525 -0.00022 -0.00012 0.00094 0.00082 -0.96443 D3 1.04749 -0.00020 -0.00004 0.00093 0.00089 1.04838 D4 -1.01519 0.00044 0.00004 0.00088 0.00092 -1.01427 D5 1.13308 -0.00022 -0.00017 0.00089 0.00072 1.13380 D6 -3.13736 -0.00020 -0.00010 0.00088 0.00079 -3.13658 D7 1.07556 0.00043 0.00007 0.00073 0.00080 1.07636 D8 -3.05936 -0.00023 -0.00014 0.00074 0.00060 -3.05876 D9 -1.04661 -0.00021 -0.00007 0.00073 0.00066 -1.04595 D10 1.57079 -0.00231 0.00000 0.00000 0.00000 1.57079 D11 -0.58254 -0.00114 0.00019 -0.00001 0.00019 -0.58236 D12 -2.60046 -0.00114 0.00018 -0.00008 0.00010 -2.60036 D13 -0.58238 -0.00114 0.00027 -0.00010 0.00017 -0.58222 D14 -2.73572 0.00003 0.00046 -0.00011 0.00036 -2.73536 D15 1.52955 0.00003 0.00045 -0.00018 0.00027 1.52982 D16 -2.60046 -0.00114 0.00018 -0.00009 0.00009 -2.60037 D17 1.52939 0.00003 0.00038 -0.00010 0.00028 1.52967 D18 -0.48853 0.00003 0.00036 -0.00017 0.00020 -0.48834 D19 -3.11410 0.00044 0.00021 0.00116 0.00137 -3.11273 D20 -1.01575 0.00044 0.00026 0.00110 0.00136 -1.01439 D21 1.07504 0.00043 0.00014 0.00102 0.00117 1.07620 D22 -0.96569 -0.00022 0.00003 0.00109 0.00112 -0.96457 D23 1.13266 -0.00022 0.00008 0.00104 0.00111 1.13377 D24 -3.05974 -0.00023 -0.00003 0.00095 0.00092 -3.05882 D25 1.04686 -0.00020 0.00007 0.00118 0.00125 1.04811 D26 -3.13798 -0.00020 0.00012 0.00113 0.00124 -3.13674 D27 -1.04719 -0.00021 0.00001 0.00104 0.00105 -1.04614 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-5.780676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313915 -0.465135 -0.005367 2 6 0 0.210610 0.262053 1.238727 3 6 0 1.577381 -0.261980 1.728366 4 6 0 2.772832 0.465163 1.100798 5 1 0 3.724659 0.047607 1.449227 6 1 0 2.761780 0.391832 0.006047 7 1 0 2.760327 1.530724 1.360078 8 1 0 1.648099 -1.340609 1.531722 9 1 0 1.640087 -0.149815 2.819083 10 1 0 0.280745 1.340705 1.041956 11 1 0 -0.530508 0.149702 2.041381 12 1 0 -1.270390 -0.047787 -0.341179 13 1 0 0.389976 -0.391748 -0.843893 14 1 0 -0.468872 -1.530710 0.202760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533525 0.000000 3 C 2.573733 1.543509 0.000000 4 C 3.408381 2.573957 1.533519 0.000000 5 H 4.323058 3.526874 2.187365 1.096235 0.000000 6 H 3.192870 2.836337 2.190125 1.097259 1.768727 7 H 3.911375 2.850492 2.179170 1.096724 1.771304 8 H 2.641702 2.172727 1.098686 2.170606 2.499210 9 H 3.448922 2.170383 1.098261 2.147979 2.502184 10 H 2.170614 1.098694 2.172791 2.642070 3.701151 11 H 2.148049 1.098241 2.170405 3.449096 4.297385 12 H 1.096264 2.187570 3.526853 4.323200 5.307087 13 H 1.097257 2.190190 2.836069 3.192823 4.070816 14 H 1.096712 2.179203 2.850316 3.911346 4.650857 6 7 8 9 10 6 H 0.000000 7 H 1.769315 0.000000 8 H 2.563068 3.084001 0.000000 9 H 3.076482 2.491554 1.753668 0.000000 10 H 2.851140 2.507117 3.049421 2.688427 0.000000 11 H 3.878191 3.633316 2.688328 2.325083 1.753702 12 H 4.070899 4.651091 3.700908 4.297503 2.499398 13 H 2.638532 3.764565 2.850746 3.877976 2.563153 14 H 3.764568 4.597770 2.506760 3.633142 3.084023 11 12 13 14 11 H 0.000000 12 H 2.502602 0.000000 13 H 3.076567 1.768572 0.000000 14 H 2.491608 1.771259 1.769276 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9098637 4.2199215 3.9003888 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1889364501 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.58D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000006 -0.000129 0.000076 Rot= 1.000000 0.000014 0.000002 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455024192 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001154394 0.001675151 -0.001486210 2 6 -0.001615462 -0.003019450 0.001322788 3 6 0.000418496 0.003019779 0.002050922 4 6 0.000021482 -0.001674833 -0.001894338 5 1 0.000005479 -0.000001844 -0.000011165 6 1 -0.000004702 -0.000003835 -0.000010671 7 1 0.000004534 -0.000004563 -0.000007269 8 1 -0.000000825 -0.000000138 0.000000998 9 1 0.000006542 0.000003295 -0.000000131 10 1 0.000002962 0.000003686 0.000011675 11 1 -0.000002193 0.000000476 0.000006450 12 1 0.000004084 0.000001125 0.000007874 13 1 0.000002210 -0.000001844 0.000000612 14 1 0.000003001 0.000002995 0.000008465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019779 RMS 0.000972472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307018 RMS 0.000493012 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.29D-08 DEPred=-5.78D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.39D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00246 0.00301 0.01373 0.03636 0.04177 Eigenvalues --- 0.04304 0.05091 0.05301 0.05423 0.05553 Eigenvalues --- 0.07466 0.07800 0.10519 0.11814 0.12871 Eigenvalues --- 0.13601 0.14939 0.15644 0.15868 0.16689 Eigenvalues --- 0.20059 0.22233 0.28223 0.28968 0.30584 Eigenvalues --- 0.33286 0.33529 0.33591 0.33784 0.33918 Eigenvalues --- 0.34008 0.34390 0.34499 0.34587 0.34854 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96756474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46188 -0.50193 0.04005 Iteration 1 RMS(Cart)= 0.00027879 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89794 0.00001 0.00002 0.00003 0.00004 2.89798 R2 2.07164 -0.00001 0.00000 -0.00002 -0.00002 2.07162 R3 2.07352 0.00001 0.00002 0.00000 0.00002 2.07354 R4 2.07249 0.00000 -0.00001 0.00000 -0.00001 2.07247 R5 2.91681 -0.00001 -0.00001 -0.00004 -0.00004 2.91677 R6 2.07623 0.00000 -0.00001 0.00001 0.00000 2.07623 R7 2.07537 0.00000 0.00001 0.00001 0.00002 2.07539 R8 2.89793 0.00000 -0.00001 0.00002 0.00000 2.89793 R9 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 R10 2.07541 0.00000 0.00000 0.00001 0.00001 2.07542 R11 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 R12 2.07352 0.00001 0.00002 0.00000 0.00002 2.07354 R13 2.07251 0.00000 -0.00001 0.00000 -0.00002 2.07249 A1 1.94594 0.00000 0.00005 0.00000 0.00005 1.94599 A2 1.94855 0.00000 -0.00003 -0.00002 -0.00005 1.94850 A3 1.93382 -0.00001 -0.00002 -0.00004 -0.00007 1.93375 A4 1.87564 0.00000 -0.00003 0.00004 0.00001 1.87565 A5 1.88047 0.00001 0.00006 0.00002 0.00008 1.88055 A6 1.87617 0.00000 -0.00003 0.00000 -0.00002 1.87615 A7 1.98148 -0.00001 -0.00007 -0.00005 -0.00012 1.98136 A8 1.91993 -0.00091 0.00007 0.00005 0.00012 1.92005 A9 1.88977 0.00093 -0.00002 0.00000 -0.00002 1.88975 A10 1.91092 0.00003 0.00000 -0.00001 -0.00002 1.91090 A11 1.90813 -0.00002 0.00005 0.00001 0.00007 1.90820 A12 1.84877 -0.00001 -0.00002 0.00000 -0.00002 1.84875 A13 1.98175 -0.00001 -0.00007 -0.00006 -0.00013 1.98162 A14 1.91084 0.00004 -0.00002 0.00003 0.00002 1.91086 A15 1.90808 -0.00002 0.00004 0.00001 0.00004 1.90813 A16 1.91994 -0.00091 0.00004 0.00001 0.00005 1.91999 A17 1.88966 0.00093 0.00000 0.00002 0.00001 1.88967 A18 1.84870 -0.00001 0.00002 0.00000 0.00002 1.84872 A19 1.94569 0.00000 0.00001 0.00004 0.00005 1.94574 A20 1.94847 -0.00001 -0.00005 -0.00001 -0.00006 1.94841 A21 1.93377 0.00000 0.00001 0.00002 0.00002 1.93379 A22 1.87591 0.00000 0.00000 -0.00003 -0.00003 1.87589 A23 1.88056 0.00000 0.00004 -0.00003 0.00001 1.88057 A24 1.87621 0.00000 -0.00001 0.00002 0.00001 1.87622 D1 -3.11249 0.00043 0.00044 -0.00003 0.00041 -3.11209 D2 -0.96443 -0.00022 0.00043 -0.00004 0.00039 -0.96404 D3 1.04838 -0.00020 0.00043 -0.00001 0.00042 1.04880 D4 -1.01427 0.00043 0.00041 0.00001 0.00042 -1.01385 D5 1.13380 -0.00022 0.00040 0.00000 0.00040 1.13420 D6 -3.13658 -0.00020 0.00040 0.00003 0.00043 -3.13615 D7 1.07636 0.00043 0.00034 -0.00003 0.00031 1.07667 D8 -3.05876 -0.00022 0.00033 -0.00004 0.00029 -3.05846 D9 -1.04595 -0.00021 0.00033 -0.00001 0.00033 -1.04562 D10 1.57079 -0.00231 0.00000 0.00000 0.00000 1.57079 D11 -0.58236 -0.00114 0.00001 0.00000 0.00001 -0.58235 D12 -2.60036 -0.00114 -0.00003 -0.00002 -0.00004 -2.60040 D13 -0.58222 -0.00114 -0.00003 -0.00003 -0.00006 -0.58227 D14 -2.73536 0.00002 -0.00002 -0.00002 -0.00005 -2.73541 D15 1.52982 0.00003 -0.00006 -0.00004 -0.00010 1.52972 D16 -2.60037 -0.00114 -0.00003 -0.00003 -0.00006 -2.60043 D17 1.52967 0.00003 -0.00002 -0.00003 -0.00005 1.52962 D18 -0.48834 0.00003 -0.00006 -0.00005 -0.00010 -0.48844 D19 -3.11273 0.00043 0.00055 -0.00017 0.00038 -3.11236 D20 -1.01439 0.00043 0.00052 -0.00019 0.00034 -1.01406 D21 1.07620 0.00043 0.00048 -0.00016 0.00032 1.07652 D22 -0.96457 -0.00022 0.00050 -0.00016 0.00034 -0.96422 D23 1.13377 -0.00022 0.00048 -0.00018 0.00030 1.13407 D24 -3.05882 -0.00022 0.00044 -0.00015 0.00029 -3.05853 D25 1.04811 -0.00020 0.00055 -0.00015 0.00040 1.04851 D26 -3.13674 -0.00021 0.00053 -0.00017 0.00036 -3.13638 D27 -1.04614 -0.00021 0.00048 -0.00014 0.00034 -1.04580 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-9.809508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5435 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4943 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6439 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.7997 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4663 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.743 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4965 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5303 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.0039 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 108.2757 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 109.4876 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.328 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9265 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5459 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4831 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3252 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.0042 -DE/DX = -0.0009 ! ! A17 A(4,3,9) 108.2696 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.9228 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.48 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.639 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7969 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4819 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7482 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4991 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.3328 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.2575 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 60.068 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.1135 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.9617 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.7127 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.6707 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.254 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -59.9284 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 89.9998 -DE/DX = -0.0023 ! ! D11 D(1,2,3,8) -33.3665 -DE/DX = -0.0011 ! ! D12 D(1,2,3,9) -148.9896 -DE/DX = -0.0011 ! ! D13 D(10,2,3,4) -33.3585 -DE/DX = -0.0011 ! ! D14 D(10,2,3,8) -156.7248 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 87.6521 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -148.9902 -DE/DX = -0.0011 ! ! D17 D(11,2,3,8) 87.6435 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -27.9796 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.3465 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.1205 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.6619 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.2657 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.9603 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.2573 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.0521 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.7219 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.9395 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00936883 RMS(Int)= 0.00637049 Iteration 2 RMS(Cart)= 0.00005093 RMS(Int)= 0.00637040 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00637040 Iteration 1 RMS(Cart)= 0.00615251 RMS(Int)= 0.00419093 Iteration 2 RMS(Cart)= 0.00404294 RMS(Int)= 0.00463871 Iteration 3 RMS(Cart)= 0.00265785 RMS(Int)= 0.00533200 Iteration 4 RMS(Cart)= 0.00174781 RMS(Int)= 0.00590292 Iteration 5 RMS(Cart)= 0.00114960 RMS(Int)= 0.00631447 Iteration 6 RMS(Cart)= 0.00075624 RMS(Int)= 0.00659777 Iteration 7 RMS(Cart)= 0.00049752 RMS(Int)= 0.00678888 Iteration 8 RMS(Cart)= 0.00032733 RMS(Int)= 0.00691648 Iteration 9 RMS(Cart)= 0.00021537 RMS(Int)= 0.00700121 Iteration 10 RMS(Cart)= 0.00014171 RMS(Int)= 0.00705727 Iteration 11 RMS(Cart)= 0.00009324 RMS(Int)= 0.00709429 Iteration 12 RMS(Cart)= 0.00006135 RMS(Int)= 0.00711871 Iteration 13 RMS(Cart)= 0.00004037 RMS(Int)= 0.00713480 Iteration 14 RMS(Cart)= 0.00002656 RMS(Int)= 0.00714540 Iteration 15 RMS(Cart)= 0.00001748 RMS(Int)= 0.00715238 Iteration 16 RMS(Cart)= 0.00001150 RMS(Int)= 0.00715697 Iteration 17 RMS(Cart)= 0.00000757 RMS(Int)= 0.00716000 Iteration 18 RMS(Cart)= 0.00000498 RMS(Int)= 0.00716199 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00716330 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00716416 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00716472 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00716510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331572 -0.476225 -0.001107 2 6 0 0.220639 0.270114 1.219531 3 6 0 1.581825 -0.270034 1.707164 4 6 0 2.783733 0.476262 1.115306 5 1 0 3.731871 0.054926 1.469224 6 1 0 2.790272 0.427753 0.019092 7 1 0 2.762279 1.535614 1.398426 8 1 0 1.640134 -1.348634 1.506306 9 1 0 1.646577 -0.162419 2.798223 10 1 0 0.303048 1.348756 1.027478 11 1 0 -0.522304 0.162287 2.021131 12 1 0 -1.288666 -0.055093 -0.330337 13 1 0 0.359693 -0.427724 -0.851921 14 1 0 -0.494720 -1.535586 0.231190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533596 0.000000 3 C 2.573284 1.543494 0.000000 4 C 3.443652 2.573482 1.533569 0.000000 5 H 4.353799 3.526670 2.187444 1.096242 0.000000 6 H 3.250153 2.840584 2.190168 1.097306 1.768754 7 H 3.946910 2.844895 2.179256 1.096743 1.771316 8 H 2.630782 2.171993 1.098691 2.188822 2.519269 9 H 3.442063 2.170865 1.098265 2.129142 2.482324 10 H 2.188901 1.098701 2.172033 2.631113 3.691336 11 H 2.129207 1.098250 2.170907 3.442235 4.291169 12 H 1.096254 2.187658 3.526659 4.353924 5.334446 13 H 1.097307 2.190257 2.840314 3.250099 4.122165 14 H 1.096733 2.179245 2.844673 3.946828 4.682577 6 7 8 9 10 6 H 0.000000 7 H 1.769379 0.000000 8 H 2.586536 3.096729 0.000000 9 H 3.062664 2.467294 1.753910 0.000000 10 H 2.837494 2.494059 3.048441 2.687799 0.000000 11 H 3.879664 3.614176 2.687763 2.326661 1.753928 12 H 4.122254 4.682854 3.691121 4.291277 2.519525 13 H 2.719967 3.832907 2.837047 3.879434 2.586741 14 H 3.832866 4.626311 2.493687 3.613918 3.096763 11 12 13 14 11 H 0.000000 12 H 2.482733 0.000000 13 H 3.062753 1.768612 0.000000 14 H 2.467271 1.771305 1.769324 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2339587 4.1523201 3.8792285 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0796650308 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.56D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002146 -0.001460 -0.006012 Rot= 1.000000 0.000097 0.000000 -0.000272 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454374242 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002503539 0.003565568 -0.003478653 2 6 -0.003593513 -0.005506627 0.003538022 3 6 0.000507814 0.005502244 0.005024354 4 6 0.000271232 -0.003573133 -0.004279818 5 1 0.000025514 -0.000000405 -0.000016693 6 1 0.000293200 0.000226651 -0.000213589 7 1 -0.000329958 -0.000259899 0.000155239 8 1 0.001687866 0.000698168 -0.000939035 9 1 -0.001567615 -0.001180310 0.000572129 10 1 -0.000699382 -0.000689498 -0.001792884 11 1 0.000854274 0.001182410 0.001447652 12 1 -0.000013801 -0.000000221 -0.000006830 13 1 -0.000091550 -0.000224695 -0.000344414 14 1 0.000152381 0.000259747 0.000334521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506627 RMS 0.002134376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761635 RMS 0.001161900 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00301 0.01374 0.03644 0.04176 Eigenvalues --- 0.04300 0.05093 0.05302 0.05422 0.05552 Eigenvalues --- 0.07458 0.07797 0.10509 0.11816 0.12869 Eigenvalues --- 0.13613 0.14962 0.15638 0.15860 0.16692 Eigenvalues --- 0.20087 0.22270 0.28222 0.28984 0.30576 Eigenvalues --- 0.33285 0.33528 0.33593 0.33784 0.33917 Eigenvalues --- 0.34008 0.34392 0.34499 0.34591 0.34855 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.16234101D-04 EMin= 2.46165455D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01675893 RMS(Int)= 0.00023068 Iteration 2 RMS(Cart)= 0.00023556 RMS(Int)= 0.00006620 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006620 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89808 0.00012 0.00000 0.00049 0.00049 2.89857 R2 2.07162 0.00001 0.00000 -0.00050 -0.00050 2.07112 R3 2.07361 0.00020 0.00000 0.00029 0.00029 2.07390 R4 2.07252 -0.00020 0.00000 -0.00032 -0.00032 2.07221 R5 2.91678 0.00039 0.00000 0.00272 0.00272 2.91950 R6 2.07624 -0.00042 0.00000 -0.00021 -0.00021 2.07604 R7 2.07539 0.00036 0.00000 0.00011 0.00011 2.07550 R8 2.89803 0.00012 0.00000 -0.00022 -0.00022 2.89781 R9 2.07623 -0.00042 0.00000 -0.00042 -0.00042 2.07581 R10 2.07542 0.00036 0.00000 -0.00003 -0.00003 2.07539 R11 2.07160 0.00002 0.00000 0.00032 0.00032 2.07192 R12 2.07361 0.00020 0.00000 0.00029 0.00029 2.07390 R13 2.07254 -0.00020 0.00000 -0.00044 -0.00044 2.07210 A1 1.94599 0.00002 0.00000 0.00057 0.00057 1.94655 A2 1.94851 0.00065 0.00000 -0.00116 -0.00116 1.94735 A3 1.93377 -0.00070 0.00000 -0.00135 -0.00135 1.93242 A4 1.87565 -0.00021 0.00000 0.00120 0.00120 1.87685 A5 1.88053 0.00022 0.00000 0.00107 0.00107 1.88160 A6 1.87615 0.00001 0.00000 -0.00020 -0.00020 1.87595 A7 1.98089 0.00004 0.00000 -0.00033 -0.00046 1.98043 A8 1.94513 -0.00298 0.00000 -0.02372 -0.02368 1.92145 A9 1.86458 0.00292 0.00000 0.02333 0.02335 1.88793 A10 1.90990 0.00119 0.00000 0.00218 0.00202 1.91192 A11 1.90882 -0.00104 0.00000 0.00088 0.00075 1.90957 A12 1.84909 -0.00010 0.00000 -0.00159 -0.00143 1.84766 A13 1.98115 0.00004 0.00000 -0.00067 -0.00080 1.98035 A14 1.90985 0.00119 0.00000 0.00287 0.00270 1.91256 A15 1.90875 -0.00104 0.00000 0.00095 0.00081 1.90957 A16 1.94507 -0.00299 0.00000 -0.02479 -0.02475 1.92032 A17 1.86451 0.00292 0.00000 0.02360 0.02362 1.88813 A18 1.84906 -0.00010 0.00000 -0.00114 -0.00098 1.84807 A19 1.94573 0.00003 0.00000 0.00093 0.00093 1.94666 A20 1.94841 0.00066 0.00000 -0.00064 -0.00064 1.94777 A21 1.93381 -0.00071 0.00000 0.00020 0.00020 1.93400 A22 1.87589 -0.00022 0.00000 -0.00052 -0.00052 1.87536 A23 1.88055 0.00022 0.00000 -0.00040 -0.00040 1.88015 A24 1.87623 0.00001 0.00000 0.00041 0.00041 1.87664 D1 -3.12370 0.00037 0.00000 0.01575 0.01574 -3.10796 D2 -0.95792 -0.00036 0.00000 -0.00036 -0.00026 -0.95818 D3 1.05429 -0.00035 0.00000 -0.00112 -0.00120 1.05309 D4 -1.02546 0.00057 0.00000 0.01687 0.01686 -1.00860 D5 1.14032 -0.00017 0.00000 0.00076 0.00086 1.14117 D6 -3.13065 -0.00015 0.00000 0.00000 -0.00008 -3.13074 D7 1.06509 0.00055 0.00000 0.01493 0.01492 1.08001 D8 -3.05232 -0.00019 0.00000 -0.00118 -0.00108 -3.05340 D9 -1.04011 -0.00017 0.00000 -0.00194 -0.00202 -1.04212 D10 1.63362 -0.00476 0.00000 0.00000 0.00000 1.63362 D11 -0.55124 -0.00179 0.00000 0.03089 0.03092 -0.52032 D12 -2.56949 -0.00176 0.00000 0.03013 0.03012 -2.53937 D13 -0.55116 -0.00179 0.00000 0.02977 0.02979 -0.52138 D14 -2.73602 0.00118 0.00000 0.06067 0.06070 -2.67532 D15 1.52891 0.00121 0.00000 0.05990 0.05991 1.58882 D16 -2.56952 -0.00175 0.00000 0.02996 0.02995 -2.53957 D17 1.52881 0.00122 0.00000 0.06086 0.06087 1.58967 D18 -0.48944 0.00125 0.00000 0.06009 0.06007 -0.42937 D19 -3.12397 0.00038 0.00000 0.01496 0.01494 -3.10903 D20 -1.02567 0.00057 0.00000 0.01449 0.01447 -1.01120 D21 1.06494 0.00055 0.00000 0.01471 0.01470 1.07963 D22 -0.95810 -0.00036 0.00000 -0.00134 -0.00124 -0.95934 D23 1.14020 -0.00016 0.00000 -0.00181 -0.00171 1.13849 D24 -3.05238 -0.00019 0.00000 -0.00159 -0.00148 -3.05386 D25 1.05400 -0.00035 0.00000 -0.00197 -0.00206 1.05194 D26 -3.13089 -0.00015 0.00000 -0.00245 -0.00253 -3.13342 D27 -1.04028 -0.00018 0.00000 -0.00222 -0.00231 -1.04259 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.051855 0.001800 NO RMS Displacement 0.016776 0.001200 NO Predicted change in Energy=-2.125649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332028 -0.479987 0.002064 2 6 0 0.218144 0.268769 1.222468 3 6 0 1.581680 -0.268808 1.710934 4 6 0 2.781230 0.480240 1.118071 5 1 0 3.731398 0.052715 1.459426 6 1 0 2.778787 0.443067 0.021245 7 1 0 2.765371 1.536317 1.412664 8 1 0 1.657706 -1.340758 1.483377 9 1 0 1.634647 -0.189235 2.805014 10 1 0 0.304194 1.341160 1.000037 11 1 0 -0.517705 0.188569 2.033870 12 1 0 -1.281904 -0.051813 -0.337924 13 1 0 0.367858 -0.444355 -0.842516 14 1 0 -0.506568 -1.535881 0.240975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533855 0.000000 3 C 2.574318 1.544933 0.000000 4 C 3.443818 2.573913 1.533453 0.000000 5 H 4.349609 3.527858 2.188131 1.096412 0.000000 6 H 3.244929 2.833762 2.189721 1.097459 1.768673 7 H 3.955901 2.851529 2.179120 1.096511 1.771008 8 H 2.625691 2.175084 1.098471 2.170666 2.498507 9 H 3.436404 2.172717 1.098248 2.146771 2.503101 10 H 2.171936 1.098591 2.174706 2.625039 3.690103 11 H 2.147017 1.098308 2.172764 3.436093 4.289909 12 H 1.095988 2.188090 3.527749 4.348800 5.326780 13 H 1.097463 2.189776 2.832717 3.243940 4.106022 14 H 1.096565 2.178371 2.850796 3.955207 4.687069 6 7 8 9 10 6 H 0.000000 7 H 1.769582 0.000000 8 H 2.564505 3.083745 0.000000 9 H 3.075424 2.488917 1.753072 0.000000 10 H 2.808597 2.503146 3.042745 2.714803 0.000000 11 H 3.870697 3.602903 2.715566 2.317330 1.752939 12 H 4.106473 4.686912 3.690504 4.289896 2.499244 13 H 2.710384 3.841480 2.806604 3.869666 2.566539 14 H 3.841624 4.638625 2.503142 3.601743 3.083971 11 12 13 14 11 H 0.000000 12 H 2.503436 0.000000 13 H 3.075454 1.769298 0.000000 14 H 2.487635 1.771645 1.769181 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2154855 4.1528548 3.8798716 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0686401140 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.56D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001539 -0.002547 0.003497 Rot= 1.000000 0.000150 0.000004 -0.000497 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454594503 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644331 0.001807405 -0.001408651 2 6 -0.001932132 -0.003259788 0.001558672 3 6 0.000438595 0.003297666 0.002360715 4 6 0.000305507 -0.001890713 -0.002140520 5 1 -0.000087653 -0.000006818 0.000023508 6 1 -0.000068115 0.000058236 0.000038450 7 1 -0.000051889 0.000101645 -0.000023521 8 1 -0.000012419 -0.000007886 -0.000109550 9 1 -0.000060919 -0.000087761 -0.000019116 10 1 0.000038390 -0.000068380 -0.000161637 11 1 0.000092634 0.000075285 0.000004332 12 1 -0.000146873 0.000017182 -0.000066702 13 1 -0.000082808 0.000022621 0.000008196 14 1 -0.000076649 -0.000058695 -0.000064175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297666 RMS 0.001088715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490414 RMS 0.000534685 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-04 DEPred=-2.13D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.0363D+00 4.4474D-01 Trust test= 1.04D+00 RLast= 1.48D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00301 0.01304 0.03639 0.04177 Eigenvalues --- 0.04305 0.05093 0.05304 0.05429 0.05550 Eigenvalues --- 0.07456 0.07798 0.10482 0.11825 0.12869 Eigenvalues --- 0.13585 0.14963 0.15747 0.15884 0.16694 Eigenvalues --- 0.20087 0.22230 0.28223 0.28972 0.30588 Eigenvalues --- 0.33278 0.33534 0.33584 0.33791 0.33933 Eigenvalues --- 0.34011 0.34389 0.34568 0.34590 0.34856 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76261335D-06 EMin= 2.46586993D-03 Quartic linear search produced a step of 0.06422. Iteration 1 RMS(Cart)= 0.00143442 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89857 -0.00013 0.00003 -0.00055 -0.00052 2.89804 R2 2.07112 0.00015 -0.00003 0.00047 0.00043 2.07155 R3 2.07390 -0.00005 0.00002 -0.00017 -0.00016 2.07375 R4 2.07221 0.00005 -0.00002 0.00019 0.00017 2.07238 R5 2.91950 -0.00006 0.00017 -0.00017 0.00001 2.91951 R6 2.07604 -0.00003 -0.00001 0.00002 0.00001 2.07604 R7 2.07550 -0.00007 0.00001 -0.00028 -0.00027 2.07523 R8 2.89781 0.00003 -0.00001 0.00011 0.00010 2.89790 R9 2.07581 0.00003 -0.00003 0.00017 0.00015 2.07596 R10 2.07539 -0.00003 0.00000 -0.00014 -0.00015 2.07524 R11 2.07192 -0.00007 0.00002 -0.00024 -0.00022 2.07169 R12 2.07390 -0.00004 0.00002 -0.00015 -0.00013 2.07377 R13 2.07210 0.00009 -0.00003 0.00030 0.00027 2.07238 A1 1.94655 0.00002 0.00004 0.00001 0.00004 1.94660 A2 1.94735 0.00002 -0.00007 -0.00011 -0.00019 1.94716 A3 1.93242 0.00013 -0.00009 0.00138 0.00129 1.93371 A4 1.87685 -0.00005 0.00008 -0.00057 -0.00049 1.87636 A5 1.88160 -0.00009 0.00007 -0.00084 -0.00078 1.88082 A6 1.87595 -0.00004 -0.00001 0.00006 0.00005 1.87600 A7 1.98043 0.00002 -0.00003 -0.00007 -0.00011 1.98032 A8 1.92145 -0.00107 -0.00152 -0.00061 -0.00213 1.91932 A9 1.88793 0.00104 0.00150 0.00033 0.00183 1.88976 A10 1.91192 0.00006 0.00013 -0.00051 -0.00039 1.91153 A11 1.90957 -0.00006 0.00005 0.00046 0.00050 1.91007 A12 1.84766 0.00002 -0.00009 0.00046 0.00038 1.84804 A13 1.98035 0.00008 -0.00005 0.00031 0.00025 1.98060 A14 1.91256 -0.00002 0.00017 -0.00117 -0.00101 1.91155 A15 1.90957 -0.00006 0.00005 0.00052 0.00056 1.91013 A16 1.92032 -0.00100 -0.00159 0.00022 -0.00137 1.91895 A17 1.88813 0.00101 0.00152 0.00008 0.00160 1.88973 A18 1.84807 0.00001 -0.00006 0.00005 0.00000 1.84808 A19 1.94666 -0.00006 0.00006 -0.00020 -0.00014 1.94651 A20 1.94777 -0.00002 -0.00004 -0.00051 -0.00055 1.94722 A21 1.93400 -0.00002 0.00001 0.00001 0.00003 1.93403 A22 1.87536 0.00007 -0.00003 0.00083 0.00079 1.87616 A23 1.88015 0.00006 -0.00003 0.00044 0.00041 1.88056 A24 1.87664 -0.00002 0.00003 -0.00052 -0.00049 1.87615 D1 -3.10796 0.00046 0.00101 -0.00162 -0.00061 -3.10857 D2 -0.95818 -0.00025 -0.00002 -0.00280 -0.00281 -0.96099 D3 1.05309 -0.00022 -0.00008 -0.00240 -0.00248 1.05062 D4 -1.00860 0.00043 0.00108 -0.00241 -0.00133 -1.00993 D5 1.14117 -0.00028 0.00005 -0.00360 -0.00353 1.13764 D6 -3.13074 -0.00025 -0.00001 -0.00319 -0.00320 -3.13394 D7 1.08001 0.00048 0.00096 -0.00149 -0.00053 1.07948 D8 -3.05340 -0.00024 -0.00007 -0.00267 -0.00273 -3.05613 D9 -1.04212 -0.00020 -0.00013 -0.00226 -0.00240 -1.04452 D10 1.63362 -0.00249 0.00000 0.00000 0.00000 1.63362 D11 -0.52032 -0.00123 0.00199 0.00038 0.00237 -0.51796 D12 -2.53937 -0.00119 0.00193 0.00068 0.00262 -2.53675 D13 -0.52138 -0.00116 0.00191 0.00123 0.00315 -0.51823 D14 -2.67532 0.00010 0.00390 0.00161 0.00551 -2.66981 D15 1.58882 0.00014 0.00385 0.00191 0.00576 1.59458 D16 -2.53957 -0.00119 0.00192 0.00071 0.00263 -2.53694 D17 1.58967 0.00008 0.00391 0.00108 0.00499 1.59467 D18 -0.42937 0.00011 0.00386 0.00139 0.00524 -0.42413 D19 -3.10903 0.00047 0.00096 0.00022 0.00117 -3.10785 D20 -1.01120 0.00051 0.00093 0.00078 0.00170 -1.00950 D21 1.07963 0.00045 0.00094 -0.00021 0.00073 1.08037 D22 -0.95934 -0.00026 -0.00008 -0.00093 -0.00100 -0.96033 D23 1.13849 -0.00023 -0.00011 -0.00036 -0.00047 1.13802 D24 -3.05386 -0.00028 -0.00010 -0.00135 -0.00144 -3.05530 D25 1.05194 -0.00023 -0.00013 -0.00070 -0.00084 1.05110 D26 -3.13342 -0.00019 -0.00016 -0.00014 -0.00031 -3.13373 D27 -1.04259 -0.00024 -0.00015 -0.00113 -0.00128 -1.04387 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005713 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-1.664610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331779 -0.480450 0.002747 2 6 0 0.218000 0.268728 1.222721 3 6 0 1.581619 -0.268475 1.711382 4 6 0 2.781332 0.480402 1.118501 5 1 0 3.731248 0.052152 1.459265 6 1 0 2.777640 0.444050 0.021720 7 1 0 2.765865 1.536545 1.413420 8 1 0 1.657817 -1.339997 1.481501 9 1 0 1.634046 -0.191297 2.805582 10 1 0 0.305112 1.340352 0.997014 11 1 0 -0.517468 0.191366 2.034551 12 1 0 -1.282234 -0.052949 -0.337211 13 1 0 0.367670 -0.443696 -0.842040 14 1 0 -0.506058 -1.536731 0.240553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533578 0.000000 3 C 2.573997 1.544937 0.000000 4 C 3.443778 2.574168 1.533504 0.000000 5 H 4.348943 3.527856 2.187983 1.096293 0.000000 6 H 3.244002 2.832825 2.189318 1.097390 1.769036 7 H 3.956472 2.852253 2.179293 1.096656 1.771296 8 H 2.623743 2.174404 1.098549 2.169771 2.497537 9 H 3.435689 2.173075 1.098171 2.147949 2.504015 10 H 2.170142 1.098595 2.174423 2.624107 3.689383 11 H 2.148033 1.098165 2.173030 3.435807 4.289746 12 H 1.096218 2.188051 3.527724 4.349268 5.326667 13 H 1.097381 2.189335 2.832726 3.243986 4.105549 14 H 1.096656 2.179127 2.851351 3.955572 4.686637 6 7 8 9 10 6 H 0.000000 7 H 1.769326 0.000000 8 H 2.562770 3.083326 0.000000 9 H 3.075932 2.490897 1.753073 0.000000 10 H 2.804987 2.503436 3.041185 2.717155 0.000000 11 H 3.869506 3.602165 2.717131 2.317311 1.753081 12 H 4.105900 4.688103 3.688917 4.289636 2.498222 13 H 2.709637 3.841848 2.804760 3.869439 2.562979 14 H 3.841100 4.639625 2.502201 3.601334 3.083477 11 12 13 14 11 H 0.000000 12 H 2.503960 0.000000 13 H 3.075964 1.769101 0.000000 14 H 2.490959 1.771403 1.769218 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2177888 4.1530044 3.8801494 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0731763650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.55D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000074 -0.000325 0.000468 Rot= 1.000000 0.000055 0.000009 -0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454596300 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001270594 0.001661667 -0.001494927 2 6 -0.001693883 -0.002971588 0.001400273 3 6 0.000422491 0.002974609 0.002138903 4 6 0.000096481 -0.001665095 -0.001978938 5 1 -0.000017905 -0.000006304 0.000002215 6 1 -0.000013259 0.000009954 0.000006043 7 1 -0.000010892 0.000017832 -0.000008547 8 1 -0.000015065 -0.000012476 -0.000004910 9 1 0.000007736 -0.000000174 -0.000010462 10 1 0.000008702 -0.000005197 -0.000011035 11 1 0.000008520 0.000002750 -0.000009927 12 1 -0.000029626 0.000005683 -0.000013409 13 1 -0.000021387 0.000000476 -0.000005293 14 1 -0.000012507 -0.000012138 -0.000009987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974609 RMS 0.000982884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333936 RMS 0.000498740 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-06 DEPred=-1.66D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 4.0363D+00 4.5225D-02 Trust test= 1.08D+00 RLast= 1.51D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00299 0.01308 0.03636 0.04176 Eigenvalues --- 0.04300 0.05013 0.05295 0.05426 0.05548 Eigenvalues --- 0.07449 0.07794 0.10564 0.11775 0.12836 Eigenvalues --- 0.13420 0.14752 0.15654 0.15887 0.16697 Eigenvalues --- 0.20069 0.22227 0.28227 0.28975 0.30580 Eigenvalues --- 0.33260 0.33519 0.33536 0.33760 0.33883 Eigenvalues --- 0.34012 0.34305 0.34398 0.34586 0.34845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.19405676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07992 -0.07992 Iteration 1 RMS(Cart)= 0.00019390 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89804 -0.00002 -0.00004 -0.00007 -0.00011 2.89793 R2 2.07155 0.00003 0.00003 0.00007 0.00010 2.07165 R3 2.07375 -0.00001 -0.00001 0.00000 -0.00002 2.07373 R4 2.07238 0.00001 0.00001 0.00002 0.00003 2.07241 R5 2.91951 0.00000 0.00000 0.00002 0.00002 2.91953 R6 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 R7 2.07523 -0.00001 -0.00002 -0.00002 -0.00005 2.07519 R8 2.89790 0.00000 0.00001 -0.00001 0.00000 2.89790 R9 2.07596 0.00001 0.00001 0.00003 0.00004 2.07600 R10 2.07524 -0.00001 -0.00001 -0.00002 -0.00003 2.07521 R11 2.07169 -0.00001 -0.00002 -0.00003 -0.00004 2.07165 R12 2.07377 -0.00001 -0.00001 -0.00002 -0.00003 2.07374 R13 2.07238 0.00002 0.00002 0.00003 0.00005 2.07243 A1 1.94660 0.00000 0.00000 -0.00001 0.00000 1.94660 A2 1.94716 0.00001 -0.00001 0.00013 0.00011 1.94727 A3 1.93371 0.00002 0.00010 0.00011 0.00022 1.93393 A4 1.87636 -0.00002 -0.00004 -0.00013 -0.00017 1.87619 A5 1.88082 -0.00002 -0.00006 -0.00009 -0.00015 1.88067 A6 1.87600 -0.00001 0.00000 -0.00003 -0.00003 1.87597 A7 1.98032 0.00002 -0.00001 0.00006 0.00005 1.98037 A8 1.91932 -0.00094 -0.00017 0.00001 -0.00016 1.91916 A9 1.88976 0.00093 0.00015 -0.00009 0.00006 1.88982 A10 1.91153 0.00003 -0.00003 -0.00004 -0.00007 1.91146 A11 1.91007 -0.00002 0.00004 0.00003 0.00007 1.91014 A12 1.84804 0.00000 0.00003 0.00003 0.00006 1.84810 A13 1.98060 0.00002 0.00002 0.00004 0.00006 1.98065 A14 1.91155 0.00002 -0.00008 -0.00006 -0.00014 1.91140 A15 1.91013 -0.00002 0.00004 -0.00002 0.00003 1.91015 A16 1.91895 -0.00092 -0.00011 0.00018 0.00008 1.91902 A17 1.88973 0.00093 0.00013 -0.00014 -0.00001 1.88971 A18 1.84808 0.00000 0.00000 -0.00001 0.00000 1.84807 A19 1.94651 -0.00002 -0.00001 -0.00009 -0.00010 1.94641 A20 1.94722 0.00000 -0.00004 0.00003 -0.00002 1.94720 A21 1.93403 0.00000 0.00000 -0.00007 -0.00007 1.93396 A22 1.87616 0.00002 0.00006 0.00010 0.00017 1.87632 A23 1.88056 0.00002 0.00003 0.00009 0.00012 1.88068 A24 1.87615 0.00000 -0.00004 -0.00005 -0.00009 1.87606 D1 -3.10857 0.00044 -0.00005 -0.00026 -0.00031 -3.10888 D2 -0.96099 -0.00022 -0.00022 -0.00026 -0.00049 -0.96148 D3 1.05062 -0.00021 -0.00020 -0.00027 -0.00047 1.05014 D4 -1.00993 0.00043 -0.00011 -0.00035 -0.00046 -1.01039 D5 1.13764 -0.00023 -0.00028 -0.00035 -0.00063 1.13701 D6 -3.13394 -0.00022 -0.00026 -0.00036 -0.00062 -3.13455 D7 1.07948 0.00044 -0.00004 -0.00023 -0.00027 1.07921 D8 -3.05613 -0.00022 -0.00022 -0.00023 -0.00045 -3.05658 D9 -1.04452 -0.00021 -0.00019 -0.00024 -0.00043 -1.04495 D10 1.63362 -0.00233 0.00000 0.00000 0.00000 1.63362 D11 -0.51796 -0.00116 0.00019 -0.00022 -0.00003 -0.51798 D12 -2.53675 -0.00115 0.00021 -0.00017 0.00004 -2.53671 D13 -0.51823 -0.00115 0.00025 -0.00003 0.00022 -0.51801 D14 -2.66981 0.00003 0.00044 -0.00025 0.00019 -2.66961 D15 1.59458 0.00004 0.00046 -0.00020 0.00027 1.59485 D16 -2.53694 -0.00115 0.00021 -0.00005 0.00016 -2.53678 D17 1.59467 0.00003 0.00040 -0.00027 0.00013 1.59480 D18 -0.42413 0.00004 0.00042 -0.00022 0.00020 -0.42393 D19 -3.10785 0.00043 0.00009 -0.00021 -0.00011 -3.10796 D20 -1.00950 0.00044 0.00014 -0.00012 0.00002 -1.00948 D21 1.08037 0.00043 0.00006 -0.00021 -0.00015 1.08021 D22 -0.96033 -0.00023 -0.00008 -0.00013 -0.00020 -0.96054 D23 1.13802 -0.00022 -0.00004 -0.00004 -0.00007 1.13795 D24 -3.05530 -0.00023 -0.00012 -0.00013 -0.00024 -3.05555 D25 1.05110 -0.00021 -0.00007 -0.00011 -0.00018 1.05093 D26 -3.13373 -0.00021 -0.00002 -0.00002 -0.00004 -3.13377 D27 -1.04387 -0.00021 -0.00010 -0.00011 -0.00022 -1.04408 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.425017D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5449 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5318 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.564 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.7933 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5075 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7631 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4867 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.464 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.969 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 108.2752 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 109.5225 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4389 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8848 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4798 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5237 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4421 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.9476 -DE/DX = -0.0009 ! ! A17 A(4,3,9) 108.2734 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.8869 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.527 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5673 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8117 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4958 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7481 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4955 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.1078 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.0609 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 60.1958 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -57.865 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 65.1819 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.5613 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.8496 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.1035 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -59.8467 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 93.5998 -DE/DX = -0.0023 ! ! D11 D(1,2,3,8) -29.6766 -DE/DX = -0.0012 ! ! D12 D(1,2,3,9) -145.3452 -DE/DX = -0.0012 ! ! D13 D(10,2,3,4) -29.6923 -DE/DX = -0.0011 ! ! D14 D(10,2,3,8) -152.9687 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 91.3628 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -145.3558 -DE/DX = -0.0011 ! ! D17 D(11,2,3,8) 91.3678 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -24.3007 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.0668 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.8399 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.9004 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.0231 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 65.2038 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.056 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.2237 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.5494 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.8091 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937507 RMS(Int)= 0.00636997 Iteration 2 RMS(Cart)= 0.00005193 RMS(Int)= 0.00636988 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636988 Iteration 1 RMS(Cart)= 0.00615478 RMS(Int)= 0.00418976 Iteration 2 RMS(Cart)= 0.00404341 RMS(Int)= 0.00463748 Iteration 3 RMS(Cart)= 0.00265754 RMS(Int)= 0.00533053 Iteration 4 RMS(Cart)= 0.00174722 RMS(Int)= 0.00590111 Iteration 5 RMS(Cart)= 0.00114897 RMS(Int)= 0.00631233 Iteration 6 RMS(Cart)= 0.00075567 RMS(Int)= 0.00659534 Iteration 7 RMS(Cart)= 0.00049705 RMS(Int)= 0.00678622 Iteration 8 RMS(Cart)= 0.00032696 RMS(Int)= 0.00691365 Iteration 9 RMS(Cart)= 0.00021508 RMS(Int)= 0.00699823 Iteration 10 RMS(Cart)= 0.00014149 RMS(Int)= 0.00705419 Iteration 11 RMS(Cart)= 0.00009308 RMS(Int)= 0.00709114 Iteration 12 RMS(Cart)= 0.00006123 RMS(Int)= 0.00711550 Iteration 13 RMS(Cart)= 0.00004028 RMS(Int)= 0.00713156 Iteration 14 RMS(Cart)= 0.00002650 RMS(Int)= 0.00714213 Iteration 15 RMS(Cart)= 0.00001743 RMS(Int)= 0.00714909 Iteration 16 RMS(Cart)= 0.00001147 RMS(Int)= 0.00715367 Iteration 17 RMS(Cart)= 0.00000755 RMS(Int)= 0.00715668 Iteration 18 RMS(Cart)= 0.00000496 RMS(Int)= 0.00715866 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.00715997 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00716083 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00716139 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00716176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349478 -0.491156 0.007403 2 6 0 0.228214 0.276357 1.202825 3 6 0 1.586432 -0.276113 1.689566 4 6 0 2.792174 0.491080 1.133340 5 1 0 3.738316 0.059628 1.480437 6 1 0 2.806732 0.479021 0.036091 7 1 0 2.766624 1.540424 1.451137 8 1 0 1.650704 -1.347578 1.455687 9 1 0 1.640457 -0.203191 2.783966 10 1 0 0.327079 1.347843 0.981306 11 1 0 -0.508617 0.203413 2.013795 12 1 0 -1.301211 -0.060615 -0.325250 13 1 0 0.335890 -0.478405 -0.849579 14 1 0 -0.530507 -1.540707 0.268981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533570 0.000000 3 C 2.573648 1.544958 0.000000 4 C 3.478864 2.573873 1.533554 0.000000 5 H 4.379869 3.527727 2.187936 1.096272 0.000000 6 H 3.302080 2.837445 2.189370 1.097412 1.769145 7 H 3.990210 2.846586 2.179337 1.096709 1.771384 8 H 2.613754 2.173610 1.098576 2.188042 2.517731 9 H 3.428129 2.173570 1.098157 2.129092 2.483803 10 H 2.188180 1.098602 2.173668 2.614163 3.680376 11 H 2.129169 1.098141 2.173546 3.428291 4.282708 12 H 1.096275 2.188082 3.527663 4.380371 5.354605 13 H 1.097411 2.189434 2.837611 3.302302 4.158720 14 H 1.096701 2.179322 2.845820 3.989421 4.717155 6 7 8 9 10 6 H 0.000000 7 H 1.769333 0.000000 8 H 2.586140 3.096104 0.000000 9 H 3.062096 2.466755 1.753298 0.000000 10 H 2.792303 2.491829 3.040117 2.716662 0.000000 11 H 3.870248 3.582094 2.716565 2.318839 1.753324 12 H 4.158963 4.718703 3.679920 4.282636 2.518367 13 H 2.793946 3.908635 2.792570 3.870438 2.586000 14 H 3.907775 4.664969 2.490632 3.581506 3.096220 11 12 13 14 11 H 0.000000 12 H 2.483757 0.000000 13 H 3.062185 1.769059 0.000000 14 H 2.467146 1.771375 1.769267 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5609111 4.0871397 3.8585784 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9661340343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.53D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002268 -0.001328 -0.006171 Rot= 1.000000 0.000090 -0.000001 -0.000242 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453945684 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002529725 0.003446433 -0.003589389 2 6 -0.003638132 -0.005316254 0.003672778 3 6 0.000452264 0.005312851 0.005144070 4 6 0.000333989 -0.003445468 -0.004383397 5 1 0.000019848 0.000004008 -0.000006010 6 1 0.000302213 0.000230153 -0.000182371 7 1 -0.000331379 -0.000258631 0.000146200 8 1 0.001703198 0.000729108 -0.000915737 9 1 -0.001576159 -0.001212491 0.000518457 10 1 -0.000725562 -0.000728792 -0.001788460 11 1 0.000893977 0.001215881 0.001408460 12 1 -0.000016727 -0.000004547 -0.000005558 13 1 -0.000106968 -0.000229031 -0.000341654 14 1 0.000159713 0.000256778 0.000322610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316254 RMS 0.002126940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004752420 RMS 0.001161277 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00299 0.01310 0.03644 0.04175 Eigenvalues --- 0.04297 0.05014 0.05296 0.05425 0.05548 Eigenvalues --- 0.07442 0.07791 0.10555 0.11778 0.12836 Eigenvalues --- 0.13426 0.14783 0.15642 0.15884 0.16699 Eigenvalues --- 0.20096 0.22263 0.28225 0.28990 0.30571 Eigenvalues --- 0.33259 0.33519 0.33536 0.33760 0.33883 Eigenvalues --- 0.34013 0.34305 0.34400 0.34591 0.34846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27514311D-04 EMin= 2.45391726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01616457 RMS(Int)= 0.00024238 Iteration 2 RMS(Cart)= 0.00024506 RMS(Int)= 0.00007100 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007100 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000265 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89803 0.00011 0.00000 -0.00069 -0.00069 2.89734 R2 2.07166 0.00001 0.00000 0.00059 0.00059 2.07225 R3 2.07381 0.00020 0.00000 0.00008 0.00008 2.07389 R4 2.07246 -0.00020 0.00000 0.00007 0.00007 2.07253 R5 2.91955 0.00041 0.00000 0.00296 0.00296 2.92251 R6 2.07606 -0.00041 0.00000 -0.00018 -0.00018 2.07588 R7 2.07519 0.00036 0.00000 -0.00037 -0.00037 2.07481 R8 2.89800 0.00012 0.00000 -0.00018 -0.00018 2.89782 R9 2.07601 -0.00042 0.00000 0.00001 0.00001 2.07601 R10 2.07522 0.00036 0.00000 -0.00031 -0.00031 2.07490 R11 2.07165 0.00001 0.00000 -0.00016 -0.00016 2.07149 R12 2.07381 0.00018 0.00000 -0.00008 -0.00008 2.07372 R13 2.07248 -0.00020 0.00000 0.00010 0.00010 2.07258 A1 1.94659 0.00002 0.00000 0.00043 0.00043 1.94702 A2 1.94728 0.00067 0.00000 -0.00003 -0.00003 1.94724 A3 1.93394 -0.00070 0.00000 0.00107 0.00107 1.93501 A4 1.87619 -0.00021 0.00000 -0.00055 -0.00055 1.87564 A5 1.88065 0.00022 0.00000 -0.00060 -0.00060 1.88005 A6 1.87598 0.00001 0.00000 -0.00041 -0.00041 1.87557 A7 1.97989 0.00009 0.00000 0.00041 0.00025 1.98015 A8 1.94426 -0.00300 0.00000 -0.02574 -0.02571 1.91856 A9 1.86466 0.00291 0.00000 0.02402 0.02403 1.88869 A10 1.91047 0.00118 0.00000 0.00154 0.00137 1.91184 A11 1.91077 -0.00106 0.00000 0.00138 0.00122 1.91199 A12 1.84843 -0.00009 0.00000 -0.00079 -0.00062 1.84781 A13 1.98018 0.00009 0.00000 0.00035 0.00021 1.98039 A14 1.91042 0.00118 0.00000 0.00134 0.00118 1.91160 A15 1.91079 -0.00106 0.00000 0.00122 0.00107 1.91186 A16 1.94412 -0.00301 0.00000 -0.02443 -0.02440 1.91972 A17 1.86457 0.00290 0.00000 0.02349 0.02350 1.88807 A18 1.84840 -0.00009 0.00000 -0.00122 -0.00105 1.84735 A19 1.94641 0.00003 0.00000 -0.00019 -0.00019 1.94622 A20 1.94721 0.00067 0.00000 -0.00083 -0.00083 1.94637 A21 1.93397 -0.00070 0.00000 -0.00041 -0.00041 1.93356 A22 1.87632 -0.00022 0.00000 0.00122 0.00122 1.87754 A23 1.88066 0.00022 0.00000 0.00079 0.00079 1.88145 A24 1.87607 0.00001 0.00000 -0.00050 -0.00050 1.87557 D1 -3.12047 0.00037 0.00000 0.01119 0.01118 -3.10929 D2 -0.95538 -0.00036 0.00000 -0.00674 -0.00664 -0.96201 D3 1.05564 -0.00036 0.00000 -0.00722 -0.00732 1.04832 D4 -1.02198 0.00056 0.00000 0.01076 0.01075 -1.01123 D5 1.14311 -0.00017 0.00000 -0.00716 -0.00706 1.13605 D6 -3.12906 -0.00016 0.00000 -0.00764 -0.00774 -3.13680 D7 1.06764 0.00055 0.00000 0.01094 0.01093 1.07857 D8 -3.05045 -0.00018 0.00000 -0.00699 -0.00688 -3.05733 D9 -1.03943 -0.00018 0.00000 -0.00747 -0.00756 -1.04700 D10 1.69646 -0.00475 0.00000 0.00000 0.00000 1.69646 D11 -0.48688 -0.00178 0.00000 0.03085 0.03086 -0.45602 D12 -2.50580 -0.00175 0.00000 0.03087 0.03086 -2.47494 D13 -0.48690 -0.00178 0.00000 0.03237 0.03239 -0.45451 D14 -2.67024 0.00118 0.00000 0.06321 0.06325 -2.60699 D15 1.59403 0.00122 0.00000 0.06324 0.06325 1.65727 D16 -2.50587 -0.00174 0.00000 0.03168 0.03167 -2.47420 D17 1.59398 0.00123 0.00000 0.06252 0.06253 1.65651 D18 -0.42495 0.00127 0.00000 0.06255 0.06253 -0.36242 D19 -3.11956 0.00037 0.00000 0.01241 0.01240 -3.10716 D20 -1.02107 0.00056 0.00000 0.01327 0.01326 -1.00781 D21 1.06864 0.00054 0.00000 0.01180 0.01180 1.08044 D22 -0.95443 -0.00036 0.00000 -0.00481 -0.00471 -0.95914 D23 1.14405 -0.00016 0.00000 -0.00395 -0.00385 1.14020 D24 -3.04942 -0.00018 0.00000 -0.00541 -0.00531 -3.05473 D25 1.05642 -0.00035 0.00000 -0.00542 -0.00551 1.05091 D26 -3.12828 -0.00016 0.00000 -0.00456 -0.00465 -3.13293 D27 -1.03856 -0.00018 0.00000 -0.00602 -0.00611 -1.04467 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.056699 0.001800 NO RMS Displacement 0.016173 0.001200 NO Predicted change in Energy=-2.187450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350198 -0.494694 0.011308 2 6 0 0.225873 0.274825 1.205753 3 6 0 1.586710 -0.274648 1.693542 4 6 0 2.790842 0.494537 1.136839 5 1 0 3.737843 0.057701 1.474456 6 1 0 2.797503 0.492379 0.039494 7 1 0 2.769028 1.541211 1.463764 8 1 0 1.667717 -1.338807 1.433003 9 1 0 1.629019 -0.230342 2.789823 10 1 0 0.329001 1.338468 0.951302 11 1 0 -0.503027 0.231538 2.025700 12 1 0 -1.297539 -0.059791 -0.329152 13 1 0 0.339779 -0.490375 -0.842108 14 1 0 -0.539741 -1.542003 0.275980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533204 0.000000 3 C 2.574868 1.546524 0.000000 4 C 3.480162 2.575284 1.533459 0.000000 5 H 4.376988 3.528921 2.187653 1.096186 0.000000 6 H 3.298959 2.832097 2.188659 1.097368 1.769831 7 H 3.998013 2.852708 2.178995 1.096760 1.771869 8 H 2.608778 2.175859 1.098580 2.170316 2.497474 9 H 3.421597 2.175613 1.097991 2.146540 2.502059 10 H 2.169189 1.098507 2.175981 2.609080 3.678893 11 H 2.146752 1.097944 2.175674 3.421814 4.280079 12 H 1.096589 2.188306 3.529355 4.378500 5.349942 13 H 1.097455 2.189119 2.833884 3.300605 4.148939 14 H 1.096738 2.179795 2.852624 3.997668 4.721559 6 7 8 9 10 6 H 0.000000 7 H 1.769012 0.000000 8 H 2.563499 3.083559 0.000000 9 H 3.074409 2.489268 1.752471 0.000000 10 H 2.764192 2.501490 3.031830 2.744334 0.000000 11 H 3.860901 3.568944 2.743976 2.311458 1.752683 12 H 4.148513 4.723846 3.678832 4.280401 2.498063 13 H 2.789881 3.917351 2.767559 3.862730 2.561465 14 H 3.915589 4.676002 2.500572 3.569788 3.083485 11 12 13 14 11 H 0.000000 12 H 2.502288 0.000000 13 H 3.075029 1.768993 0.000000 14 H 2.491649 1.771269 1.769067 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5541526 4.0852899 3.8574168 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9493384712 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001156 -0.002435 0.003991 Rot= 1.000000 0.000166 -0.000004 -0.000438 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454171981 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935747 0.001543060 -0.001922415 2 6 -0.001577074 -0.002867773 0.001491221 3 6 0.000234558 0.002862085 0.002257023 4 6 -0.000080391 -0.001568157 -0.002048664 5 1 0.000089706 0.000043632 -0.000034534 6 1 0.000048078 -0.000045575 -0.000048392 7 1 0.000060324 -0.000071624 0.000010638 8 1 0.000128524 0.000109461 -0.000071456 9 1 -0.000123226 -0.000089509 0.000067751 10 1 -0.000027803 -0.000022873 -0.000036313 11 1 0.000039640 0.000086974 0.000126532 12 1 0.000126654 -0.000037506 0.000100643 13 1 0.000091325 0.000007917 0.000046316 14 1 0.000053939 0.000049889 0.000061649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867773 RMS 0.000976557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418010 RMS 0.000519919 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-04 DEPred=-2.19D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0363D+00 4.5972D-01 Trust test= 1.03D+00 RLast= 1.53D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00300 0.01279 0.03636 0.04177 Eigenvalues --- 0.04301 0.05018 0.05296 0.05424 0.05547 Eigenvalues --- 0.07445 0.07792 0.10431 0.11760 0.12840 Eigenvalues --- 0.13434 0.14712 0.15620 0.15923 0.16702 Eigenvalues --- 0.20060 0.22223 0.28240 0.28977 0.30578 Eigenvalues --- 0.33264 0.33509 0.33545 0.33741 0.33871 Eigenvalues --- 0.34014 0.34283 0.34398 0.34586 0.34845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26221591D-06 EMin= 2.45443443D-03 Quartic linear search produced a step of 0.06449. Iteration 1 RMS(Cart)= 0.00136032 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00010 -0.00004 0.00048 0.00044 2.89778 R2 2.07225 -0.00016 0.00004 -0.00055 -0.00051 2.07174 R3 2.07389 0.00002 0.00001 0.00003 0.00004 2.07393 R4 2.07253 -0.00004 0.00000 -0.00013 -0.00013 2.07241 R5 2.92251 -0.00008 0.00019 -0.00035 -0.00016 2.92234 R6 2.07588 -0.00002 -0.00001 0.00001 0.00000 2.07588 R7 2.07481 0.00006 -0.00002 0.00013 0.00011 2.07492 R8 2.89782 0.00004 -0.00001 0.00006 0.00004 2.89786 R9 2.07601 -0.00008 0.00000 -0.00015 -0.00015 2.07587 R10 2.07490 0.00006 -0.00002 0.00011 0.00009 2.07499 R11 2.07149 0.00005 -0.00001 0.00020 0.00019 2.07168 R12 2.07372 0.00005 -0.00001 0.00012 0.00012 2.07384 R13 2.07258 -0.00007 0.00001 -0.00017 -0.00017 2.07241 A1 1.94702 -0.00002 0.00003 0.00002 0.00005 1.94707 A2 1.94724 -0.00010 0.00000 -0.00114 -0.00114 1.94610 A3 1.93501 -0.00010 0.00007 -0.00068 -0.00061 1.93440 A4 1.87564 0.00009 -0.00004 0.00099 0.00095 1.87659 A5 1.88005 0.00007 -0.00004 0.00072 0.00068 1.88072 A6 1.87557 0.00007 -0.00003 0.00021 0.00018 1.87575 A7 1.98015 -0.00006 0.00002 -0.00043 -0.00042 1.97972 A8 1.91856 -0.00095 -0.00166 0.00074 -0.00091 1.91764 A9 1.88869 0.00105 0.00155 0.00012 0.00167 1.89036 A10 1.91184 0.00009 0.00009 -0.00009 -0.00001 1.91183 A11 1.91199 -0.00008 0.00008 -0.00008 -0.00002 1.91197 A12 1.84781 -0.00003 -0.00004 -0.00025 -0.00028 1.84753 A13 1.98039 -0.00002 0.00001 -0.00025 -0.00025 1.98014 A14 1.91160 0.00013 0.00008 0.00009 0.00015 1.91175 A15 1.91186 -0.00010 0.00007 0.00013 0.00019 1.91205 A16 1.91972 -0.00106 -0.00157 -0.00061 -0.00218 1.91754 A17 1.88807 0.00107 0.00152 0.00058 0.00209 1.89016 A18 1.84735 -0.00001 -0.00007 0.00010 0.00004 1.84739 A19 1.94622 0.00011 -0.00001 0.00059 0.00058 1.94680 A20 1.94637 0.00000 -0.00005 -0.00037 -0.00042 1.94595 A21 1.93356 0.00003 -0.00003 0.00077 0.00075 1.93431 A22 1.87754 -0.00007 0.00008 -0.00078 -0.00070 1.87685 A23 1.88145 -0.00008 0.00005 -0.00067 -0.00062 1.88084 A24 1.87557 0.00001 -0.00003 0.00038 0.00035 1.87592 D1 -3.10929 0.00041 0.00072 0.00015 0.00087 -3.10842 D2 -0.96201 -0.00023 -0.00043 0.00029 -0.00013 -0.96215 D3 1.04832 -0.00020 -0.00047 0.00046 -0.00002 1.04830 D4 -1.01123 0.00045 0.00069 0.00063 0.00133 -1.00990 D5 1.13605 -0.00020 -0.00046 0.00077 0.00033 1.13638 D6 -3.13680 -0.00017 -0.00050 0.00094 0.00044 -3.13636 D7 1.07857 0.00041 0.00070 -0.00031 0.00039 1.07897 D8 -3.05733 -0.00024 -0.00044 -0.00017 -0.00061 -3.05794 D9 -1.04700 -0.00021 -0.00049 0.00000 -0.00050 -1.04750 D10 1.69646 -0.00242 0.00000 0.00000 0.00000 1.69646 D11 -0.45602 -0.00113 0.00199 0.00091 0.00290 -0.45312 D12 -2.47494 -0.00113 0.00199 0.00066 0.00265 -2.47229 D13 -0.45451 -0.00120 0.00209 -0.00060 0.00149 -0.45302 D14 -2.60699 0.00009 0.00408 0.00031 0.00439 -2.60260 D15 1.65727 0.00009 0.00408 0.00006 0.00414 1.66142 D16 -2.47420 -0.00117 0.00204 -0.00020 0.00184 -2.47236 D17 1.65651 0.00013 0.00403 0.00070 0.00474 1.66125 D18 -0.36242 0.00012 0.00403 0.00046 0.00449 -0.35793 D19 -3.10716 0.00043 0.00080 0.00023 0.00103 -3.10613 D20 -1.00781 0.00040 0.00086 -0.00060 0.00025 -1.00756 D21 1.08044 0.00044 0.00076 0.00015 0.00091 1.08135 D22 -0.95914 -0.00022 -0.00030 -0.00030 -0.00059 -0.95973 D23 1.14020 -0.00024 -0.00025 -0.00113 -0.00137 1.13883 D24 -3.05473 -0.00021 -0.00034 -0.00037 -0.00071 -3.05544 D25 1.05091 -0.00020 -0.00036 -0.00018 -0.00054 1.05037 D26 -3.13293 -0.00022 -0.00030 -0.00102 -0.00132 -3.13425 D27 -1.04467 -0.00019 -0.00039 -0.00026 -0.00066 -1.04533 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004710 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-1.448894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350156 -0.494964 0.011450 2 6 0 0.225543 0.275020 1.206072 3 6 0 1.586250 -0.274541 1.693852 4 6 0 2.790236 0.494776 1.136954 5 1 0 3.737751 0.057824 1.473301 6 1 0 2.796212 0.492569 0.039543 7 1 0 2.769553 1.541283 1.464190 8 1 0 1.668552 -1.337899 1.430781 9 1 0 1.627678 -0.232834 2.790313 10 1 0 0.329147 1.338268 0.950167 11 1 0 -0.502883 0.233546 2.026611 12 1 0 -1.296806 -0.059910 -0.329864 13 1 0 0.341456 -0.491163 -0.840671 14 1 0 -0.539725 -1.541974 0.277006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533437 0.000000 3 C 2.574632 1.546437 0.000000 4 C 3.479714 2.575018 1.533482 0.000000 5 H 4.376479 3.529049 2.188165 1.096285 0.000000 6 H 3.297823 2.831334 2.188425 1.097430 1.769509 7 H 3.998667 2.853424 2.179488 1.096671 1.771480 8 H 2.607723 2.175839 1.098503 2.168687 2.496284 9 H 3.420909 2.175711 1.098036 2.148151 2.504279 10 H 2.168728 1.098507 2.175897 2.608319 3.678558 11 H 2.148238 1.098002 2.175628 3.421164 4.280187 12 H 1.096319 2.188339 3.528952 4.377573 5.349022 13 H 1.097474 2.188522 2.832003 3.298424 4.146164 14 H 1.096670 2.179511 2.851948 3.997062 4.720940 6 7 8 9 10 6 H 0.000000 7 H 1.769217 0.000000 8 H 2.560814 3.082694 0.000000 9 H 3.075454 2.491981 1.752474 0.000000 10 H 2.762399 2.502202 3.030984 2.746031 0.000000 11 H 3.859994 3.568658 2.745830 2.310853 1.752546 12 H 4.146624 4.724163 3.677836 4.279955 2.497420 13 H 2.787173 3.916487 2.763628 3.860718 2.560091 14 H 3.914617 4.676237 2.499867 3.567660 3.082836 11 12 13 14 11 H 0.000000 12 H 2.503878 0.000000 13 H 3.075616 1.769408 0.000000 14 H 2.492980 1.771434 1.769148 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5491497 4.0864720 3.8583859 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9542909607 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000321 -0.000122 0.000187 Rot= 1.000000 0.000024 0.000015 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454173474 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001160798 0.001531382 -0.001589765 2 6 -0.001589787 -0.002753458 0.001386748 3 6 0.000351794 0.002742788 0.002104847 4 6 0.000063061 -0.001536563 -0.001942537 5 1 0.000009526 0.000007080 -0.000004184 6 1 0.000000527 -0.000003475 -0.000006020 7 1 0.000005974 -0.000002608 0.000000492 8 1 0.000004524 0.000008077 0.000002323 9 1 -0.000000802 -0.000000677 -0.000000574 10 1 -0.000004084 0.000002461 0.000010574 11 1 -0.000006507 0.000006130 0.000009466 12 1 0.000004799 -0.000004831 0.000009731 13 1 0.000002458 0.000000444 0.000011263 14 1 -0.000002282 0.000003250 0.000007635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753458 RMS 0.000931824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002260195 RMS 0.000482835 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-06 DEPred=-1.45D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 4.0363D+00 3.4170D-02 Trust test= 1.03D+00 RLast= 1.14D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00246 0.00299 0.01293 0.03637 0.04176 Eigenvalues --- 0.04291 0.05010 0.05301 0.05420 0.05544 Eigenvalues --- 0.07446 0.07785 0.10421 0.11706 0.12807 Eigenvalues --- 0.13333 0.14532 0.15585 0.15943 0.16700 Eigenvalues --- 0.20084 0.22229 0.28244 0.29004 0.30574 Eigenvalues --- 0.33261 0.33454 0.33541 0.33677 0.33845 Eigenvalues --- 0.34013 0.34284 0.34401 0.34585 0.34845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.75697472D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02678 -0.02678 Iteration 1 RMS(Cart)= 0.00014770 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89778 0.00001 0.00001 0.00003 0.00004 2.89782 R2 2.07174 -0.00001 -0.00001 -0.00002 -0.00003 2.07171 R3 2.07393 -0.00001 0.00000 -0.00002 -0.00002 2.07391 R4 2.07241 0.00000 0.00000 0.00000 0.00000 2.07240 R5 2.92234 0.00000 0.00000 0.00000 -0.00001 2.92234 R6 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R7 2.07492 0.00001 0.00000 0.00003 0.00004 2.07496 R8 2.89786 0.00000 0.00000 -0.00001 -0.00001 2.89785 R9 2.07587 -0.00001 0.00000 -0.00002 -0.00002 2.07585 R10 2.07499 0.00000 0.00000 -0.00001 0.00000 2.07499 R11 2.07168 0.00000 0.00001 0.00001 0.00002 2.07170 R12 2.07384 0.00001 0.00000 0.00001 0.00002 2.07386 R13 2.07241 0.00000 0.00000 0.00000 -0.00001 2.07240 A1 1.94707 0.00000 0.00000 -0.00001 -0.00001 1.94706 A2 1.94610 -0.00001 -0.00003 -0.00002 -0.00005 1.94605 A3 1.93440 -0.00001 -0.00002 -0.00005 -0.00007 1.93433 A4 1.87659 0.00001 0.00003 0.00007 0.00009 1.87668 A5 1.88072 0.00000 0.00002 -0.00001 0.00000 1.88073 A6 1.87575 0.00001 0.00000 0.00004 0.00004 1.87579 A7 1.97972 0.00002 -0.00001 0.00007 0.00006 1.97979 A8 1.91764 -0.00090 -0.00002 0.00007 0.00005 1.91769 A9 1.89036 0.00090 0.00004 -0.00004 0.00000 1.89036 A10 1.91183 0.00003 0.00000 -0.00002 -0.00002 1.91181 A11 1.91197 -0.00003 0.00000 0.00000 0.00000 1.91197 A12 1.84753 -0.00001 -0.00001 -0.00010 -0.00010 1.84743 A13 1.98014 0.00000 -0.00001 -0.00004 -0.00004 1.98009 A14 1.91175 0.00004 0.00000 0.00005 0.00005 1.91180 A15 1.91205 -0.00003 0.00001 -0.00002 -0.00002 1.91203 A16 1.91754 -0.00091 -0.00006 0.00003 -0.00003 1.91751 A17 1.89016 0.00091 0.00006 -0.00002 0.00004 1.89020 A18 1.84739 -0.00001 0.00000 0.00000 0.00001 1.84739 A19 1.94680 0.00001 0.00002 0.00008 0.00009 1.94690 A20 1.94595 0.00000 -0.00001 -0.00002 -0.00003 1.94592 A21 1.93431 0.00000 0.00002 0.00002 0.00004 1.93435 A22 1.87685 -0.00001 -0.00002 -0.00003 -0.00005 1.87679 A23 1.88084 -0.00001 -0.00002 -0.00005 -0.00007 1.88077 A24 1.87592 0.00000 0.00001 0.00001 0.00002 1.87593 D1 -3.10842 0.00042 0.00002 0.00026 0.00029 -3.10814 D2 -0.96215 -0.00021 0.00000 0.00034 0.00034 -0.96180 D3 1.04830 -0.00021 0.00000 0.00024 0.00024 1.04854 D4 -1.00990 0.00042 0.00004 0.00033 0.00036 -1.00954 D5 1.13638 -0.00021 0.00001 0.00041 0.00042 1.13680 D6 -3.13636 -0.00020 0.00001 0.00031 0.00032 -3.13604 D7 1.07897 0.00042 0.00001 0.00033 0.00034 1.07930 D8 -3.05794 -0.00021 -0.00002 0.00041 0.00039 -3.05755 D9 -1.04750 -0.00020 -0.00001 0.00031 0.00029 -1.04720 D10 1.69646 -0.00226 0.00000 0.00000 0.00000 1.69646 D11 -0.45312 -0.00111 0.00008 -0.00004 0.00004 -0.45308 D12 -2.47229 -0.00111 0.00007 -0.00006 0.00001 -2.47228 D13 -0.45302 -0.00112 0.00004 -0.00013 -0.00009 -0.45311 D14 -2.60260 0.00002 0.00012 -0.00017 -0.00006 -2.60265 D15 1.66142 0.00003 0.00011 -0.00019 -0.00008 1.66134 D16 -2.47236 -0.00111 0.00005 -0.00001 0.00004 -2.47232 D17 1.66125 0.00003 0.00013 -0.00005 0.00008 1.66133 D18 -0.35793 0.00004 0.00012 -0.00007 0.00005 -0.35787 D19 -3.10613 0.00042 0.00003 -0.00003 0.00000 -3.10613 D20 -1.00756 0.00042 0.00001 -0.00004 -0.00003 -1.00759 D21 1.08135 0.00042 0.00002 -0.00003 0.00000 1.08135 D22 -0.95973 -0.00021 -0.00002 0.00002 0.00001 -0.95973 D23 1.13883 -0.00021 -0.00004 0.00002 -0.00002 1.13881 D24 -3.05544 -0.00021 -0.00002 0.00002 0.00001 -3.05543 D25 1.05037 -0.00020 -0.00001 0.00003 0.00002 1.05039 D26 -3.13425 -0.00020 -0.00004 0.00003 -0.00001 -3.13426 D27 -1.04533 -0.00020 -0.00002 0.00003 0.00002 -1.04532 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.171790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5464 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,11) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5588 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.5032 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8329 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5207 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7575 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4728 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4299 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.873 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 108.3097 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 109.5397 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5479 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8558 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4535 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5354 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5524 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.8668 -DE/DX = -0.0009 ! ! A17 A(4,3,9) 108.298 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.8476 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5437 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4949 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8278 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5353 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.764 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.482 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.0995 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.1269 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 60.0631 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -57.8631 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 65.1096 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.7004 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.8202 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.2071 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.0171 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 97.1998 -DE/DX = -0.0023 ! ! D11 D(1,2,3,8) -25.9618 -DE/DX = -0.0011 ! ! D12 D(1,2,3,9) -141.6518 -DE/DX = -0.0011 ! ! D13 D(10,2,3,4) -25.9562 -DE/DX = -0.0011 ! ! D14 D(10,2,3,8) -149.1178 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 95.1922 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -141.656 -DE/DX = -0.0011 ! ! D17 D(11,2,3,8) 95.1824 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -20.5076 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.968 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.729 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.9571 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -54.9887 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 65.2503 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.0636 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.1817 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.5793 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.8932 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937519 RMS(Int)= 0.00636940 Iteration 2 RMS(Cart)= 0.00005292 RMS(Int)= 0.00636931 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636931 Iteration 1 RMS(Cart)= 0.00615331 RMS(Int)= 0.00418867 Iteration 2 RMS(Cart)= 0.00404152 RMS(Int)= 0.00463634 Iteration 3 RMS(Cart)= 0.00265574 RMS(Int)= 0.00532916 Iteration 4 RMS(Cart)= 0.00174569 RMS(Int)= 0.00589944 Iteration 5 RMS(Cart)= 0.00114774 RMS(Int)= 0.00631035 Iteration 6 RMS(Cart)= 0.00075472 RMS(Int)= 0.00659309 Iteration 7 RMS(Cart)= 0.00049633 RMS(Int)= 0.00678375 Iteration 8 RMS(Cart)= 0.00032642 RMS(Int)= 0.00691101 Iteration 9 RMS(Cart)= 0.00021469 RMS(Int)= 0.00699547 Iteration 10 RMS(Cart)= 0.00014120 RMS(Int)= 0.00705133 Iteration 11 RMS(Cart)= 0.00009287 RMS(Int)= 0.00708821 Iteration 12 RMS(Cart)= 0.00006109 RMS(Int)= 0.00711253 Iteration 13 RMS(Cart)= 0.00004018 RMS(Int)= 0.00712854 Iteration 14 RMS(Cart)= 0.00002643 RMS(Int)= 0.00713909 Iteration 15 RMS(Cart)= 0.00001738 RMS(Int)= 0.00714603 Iteration 16 RMS(Cart)= 0.00001143 RMS(Int)= 0.00715060 Iteration 17 RMS(Cart)= 0.00000752 RMS(Int)= 0.00715360 Iteration 18 RMS(Cart)= 0.00000495 RMS(Int)= 0.00715558 Iteration 19 RMS(Cart)= 0.00000325 RMS(Int)= 0.00715688 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00715773 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715830 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367766 -0.505292 0.016360 2 6 0 0.235906 0.282245 1.185555 3 6 0 1.591325 -0.281871 1.671448 4 6 0 2.800639 0.505138 1.151952 5 1 0 3.744616 0.065437 1.494643 6 1 0 2.825094 0.526974 0.054966 7 1 0 2.769207 1.544139 1.501564 8 1 0 1.662510 -1.345074 1.404566 9 1 0 1.633956 -0.244119 2.768006 10 1 0 0.350549 1.345396 0.933967 11 1 0 -0.493550 0.244708 2.005393 12 1 0 -1.315527 -0.067128 -0.317775 13 1 0 0.309441 -0.525821 -0.847052 14 1 0 -0.563589 -1.544732 0.306113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533510 0.000000 3 C 2.574349 1.546440 0.000000 4 C 3.514161 2.574619 1.533526 0.000000 5 H 4.407124 3.528963 2.188275 1.096297 0.000000 6 H 3.355804 2.835845 2.188477 1.097476 1.769522 7 H 4.030707 2.847780 2.179583 1.096695 1.771449 8 H 2.598918 2.175162 1.098496 2.186878 2.516509 9 H 3.412720 2.176178 1.098036 2.129359 2.484385 10 H 2.187013 1.098513 2.175179 2.599325 3.670469 11 H 2.129454 1.098021 2.176122 3.412897 4.272594 12 H 1.096305 2.188381 3.528868 4.407994 5.376568 13 H 1.097502 2.188577 2.836473 3.356331 4.199231 14 H 1.096695 2.179554 2.846508 4.029322 4.750355 6 7 8 9 10 6 H 0.000000 7 H 1.769292 0.000000 8 H 2.584102 3.095438 0.000000 9 H 3.061696 2.467902 1.752679 0.000000 10 H 2.750605 2.492302 3.030072 2.745431 0.000000 11 H 3.859694 3.547950 2.745359 2.312317 1.752705 12 H 4.199600 4.753023 3.669920 4.272332 2.517517 13 H 2.872372 3.981354 2.751682 3.860355 2.583636 14 H 3.979725 4.698697 2.490377 3.547070 3.095592 11 12 13 14 11 H 0.000000 12 H 2.483948 0.000000 13 H 3.061855 1.769479 0.000000 14 H 2.468715 1.771429 1.769223 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9078973 4.0232249 3.8370308 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8514669808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.48D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002288 -0.001221 -0.006396 Rot= 1.000000 0.000075 0.000000 -0.000228 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453539185 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002499349 0.003256754 -0.003650238 2 6 -0.003586583 -0.005016692 0.003738965 3 6 0.000364432 0.005017309 0.005162834 4 6 0.000381501 -0.003254748 -0.004396259 5 1 0.000017460 0.000010750 0.000003161 6 1 0.000315105 0.000233072 -0.000157562 7 1 -0.000327685 -0.000259049 0.000138406 8 1 0.001720932 0.000759674 -0.000884536 9 1 -0.001588185 -0.001243913 0.000463388 10 1 -0.000751334 -0.000772195 -0.001782799 11 1 0.000933430 0.001247804 0.001372390 12 1 -0.000014090 -0.000009297 0.000000231 13 1 -0.000131244 -0.000227489 -0.000322788 14 1 0.000166912 0.000258021 0.000314805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162834 RMS 0.002082873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646927 RMS 0.001143117 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00299 0.01293 0.03643 0.04175 Eigenvalues --- 0.04290 0.05011 0.05303 0.05419 0.05544 Eigenvalues --- 0.07438 0.07782 0.10414 0.11709 0.12807 Eigenvalues --- 0.13335 0.14562 0.15574 0.15940 0.16703 Eigenvalues --- 0.20112 0.22265 0.28241 0.29019 0.30565 Eigenvalues --- 0.33260 0.33453 0.33541 0.33677 0.33845 Eigenvalues --- 0.34013 0.34284 0.34403 0.34590 0.34846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47630031D-04 EMin= 2.45509738D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01672587 RMS(Int)= 0.00025838 Iteration 2 RMS(Cart)= 0.00025958 RMS(Int)= 0.00007605 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007605 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000266 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89791 0.00011 0.00000 0.00010 0.00010 2.89801 R2 2.07172 0.00001 0.00000 -0.00014 -0.00014 2.07158 R3 2.07398 0.00018 0.00000 -0.00014 -0.00014 2.07384 R4 2.07245 -0.00019 0.00000 -0.00008 -0.00008 2.07238 R5 2.92235 0.00042 0.00000 0.00272 0.00272 2.92507 R6 2.07589 -0.00042 0.00000 -0.00017 -0.00017 2.07571 R7 2.07496 0.00036 0.00000 0.00011 0.00011 2.07507 R8 2.89794 0.00012 0.00000 -0.00026 -0.00026 2.89768 R9 2.07586 -0.00041 0.00000 -0.00031 -0.00031 2.07554 R10 2.07499 0.00036 0.00000 -0.00024 -0.00024 2.07475 R11 2.07170 0.00001 0.00000 0.00016 0.00016 2.07186 R12 2.07393 0.00017 0.00000 0.00014 0.00014 2.07407 R13 2.07245 -0.00019 0.00000 -0.00010 -0.00010 2.07235 A1 1.94705 0.00001 0.00000 0.00018 0.00018 1.94724 A2 1.94606 0.00067 0.00000 -0.00122 -0.00122 1.94483 A3 1.93434 -0.00070 0.00000 -0.00016 -0.00016 1.93418 A4 1.87668 -0.00021 0.00000 0.00113 0.00113 1.87781 A5 1.88070 0.00022 0.00000 -0.00007 -0.00007 1.88063 A6 1.87580 0.00001 0.00000 0.00021 0.00020 1.87601 A7 1.97931 0.00014 0.00000 0.00102 0.00086 1.98018 A8 1.94280 -0.00299 0.00000 -0.02583 -0.02578 1.91702 A9 1.86523 0.00286 0.00000 0.02479 0.02480 1.89002 A10 1.91084 0.00116 0.00000 0.00146 0.00130 1.91214 A11 1.91262 -0.00108 0.00000 0.00104 0.00085 1.91348 A12 1.84774 -0.00008 0.00000 -0.00183 -0.00164 1.84610 A13 1.97962 0.00013 0.00000 0.00005 -0.00010 1.97952 A14 1.91084 0.00117 0.00000 0.00222 0.00204 1.91288 A15 1.91268 -0.00108 0.00000 0.00098 0.00081 1.91349 A16 1.94261 -0.00298 0.00000 -0.02621 -0.02617 1.91644 A17 1.86507 0.00285 0.00000 0.02487 0.02489 1.88996 A18 1.84771 -0.00008 0.00000 -0.00117 -0.00099 1.84672 A19 1.94689 0.00002 0.00000 0.00104 0.00104 1.94793 A20 1.94592 0.00068 0.00000 -0.00127 -0.00127 1.94465 A21 1.93436 -0.00070 0.00000 0.00055 0.00055 1.93491 A22 1.87679 -0.00023 0.00000 0.00010 0.00010 1.87689 A23 1.88074 0.00022 0.00000 -0.00046 -0.00046 1.88029 A24 1.87594 0.00000 0.00000 0.00002 0.00002 1.87596 D1 -3.11972 0.00034 0.00000 0.01265 0.01265 -3.10707 D2 -0.95572 -0.00035 0.00000 -0.00492 -0.00481 -0.96053 D3 1.05405 -0.00035 0.00000 -0.00626 -0.00636 1.04768 D4 -1.02112 0.00053 0.00000 0.01338 0.01338 -1.00774 D5 1.14288 -0.00016 0.00000 -0.00419 -0.00408 1.13880 D6 -3.13054 -0.00016 0.00000 -0.00553 -0.00564 -3.13617 D7 1.06775 0.00052 0.00000 0.01272 0.01272 1.08047 D8 -3.05144 -0.00017 0.00000 -0.00484 -0.00474 -3.05618 D9 -1.04167 -0.00017 0.00000 -0.00619 -0.00629 -1.04797 D10 1.75929 -0.00465 0.00000 0.00000 0.00000 1.75929 D11 -0.42198 -0.00173 0.00000 0.03269 0.03271 -0.38927 D12 -2.44138 -0.00169 0.00000 0.03230 0.03228 -2.40909 D13 -0.42201 -0.00173 0.00000 0.03207 0.03208 -0.38993 D14 -2.60329 0.00119 0.00000 0.06476 0.06480 -2.53849 D15 1.66051 0.00123 0.00000 0.06436 0.06437 1.72487 D16 -2.44142 -0.00168 0.00000 0.03286 0.03284 -2.40857 D17 1.66050 0.00124 0.00000 0.06555 0.06556 1.72605 D18 -0.35890 0.00128 0.00000 0.06515 0.06513 -0.29377 D19 -3.11771 0.00034 0.00000 0.01149 0.01148 -3.10624 D20 -1.01918 0.00053 0.00000 0.01145 0.01144 -1.00774 D21 1.06979 0.00052 0.00000 0.01100 0.01099 1.08078 D22 -0.95364 -0.00035 0.00000 -0.00611 -0.00600 -0.95964 D23 1.14490 -0.00015 0.00000 -0.00615 -0.00603 1.13886 D24 -3.04932 -0.00016 0.00000 -0.00659 -0.00648 -3.05580 D25 1.05590 -0.00035 0.00000 -0.00682 -0.00692 1.04897 D26 -3.12875 -0.00016 0.00000 -0.00686 -0.00696 -3.13571 D27 -1.03978 -0.00017 0.00000 -0.00731 -0.00741 -1.04719 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.055170 0.001800 NO RMS Displacement 0.016736 0.001200 NO Predicted change in Energy=-2.292213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369107 -0.508644 0.019804 2 6 0 0.233579 0.280352 1.188591 3 6 0 1.591477 -0.280784 1.675597 4 6 0 2.798853 0.508678 1.155719 5 1 0 3.744775 0.065539 1.488756 6 1 0 2.815863 0.538813 0.058716 7 1 0 2.771260 1.544976 1.513412 8 1 0 1.681421 -1.335061 1.381082 9 1 0 1.621557 -0.273190 2.773067 10 1 0 0.351982 1.334845 0.904772 11 1 0 -0.487056 0.273327 2.017094 12 1 0 -1.311259 -0.064999 -0.322618 13 1 0 0.314373 -0.538985 -0.838268 14 1 0 -0.574908 -1.544867 0.313982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533561 0.000000 3 C 2.576326 1.547881 0.000000 4 C 3.515852 2.575625 1.533388 0.000000 5 H 4.405853 3.530545 2.188960 1.096383 0.000000 6 H 3.353016 2.830480 2.187503 1.097549 1.769713 7 H 4.038580 2.853876 2.179815 1.096640 1.771179 8 H 2.596287 2.177811 1.098330 2.167675 2.496138 9 H 3.405677 2.177948 1.097908 2.147826 2.504446 10 H 2.168315 1.098420 2.177332 2.594745 3.669226 11 H 2.148152 1.098080 2.178062 3.405077 4.269744 12 H 1.096232 2.188502 3.530623 4.405406 5.372300 13 H 1.097431 2.187692 2.831462 3.353538 4.189051 14 H 1.096655 2.179453 2.853966 4.038295 4.757433 6 7 8 9 10 6 H 0.000000 7 H 1.769320 0.000000 8 H 2.558714 3.082187 0.000000 9 H 3.074641 2.492845 1.751792 0.000000 10 H 2.724002 2.503498 3.020377 2.772746 0.000000 11 H 3.849026 3.533753 2.773755 2.305737 1.751589 12 H 4.188454 4.757099 3.670393 4.269428 2.496482 13 H 2.867696 3.988682 2.725448 3.849820 2.559461 14 H 3.988009 4.709841 2.504744 3.533938 3.082353 11 12 13 14 11 H 0.000000 12 H 2.503603 0.000000 13 H 3.074936 1.770096 0.000000 14 H 2.492817 1.771294 1.769266 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9002763 4.0210039 3.8353369 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8305195485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.48D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001445 -0.002348 0.003970 Rot= 1.000000 0.000101 0.000008 -0.000444 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453772158 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001253410 0.001422350 -0.001358894 2 6 -0.001721596 -0.002561095 0.001533310 3 6 0.000303743 0.002662025 0.002131327 4 6 0.000215913 -0.001411946 -0.002015975 5 1 -0.000064734 -0.000038793 0.000022932 6 1 0.000000248 0.000026261 0.000039378 7 1 -0.000038346 0.000021535 -0.000013727 8 1 -0.000002087 -0.000031165 -0.000082205 9 1 -0.000069464 -0.000071374 0.000022328 10 1 0.000039466 -0.000045395 -0.000118733 11 1 0.000098701 0.000028346 -0.000013542 12 1 -0.000026132 0.000024247 -0.000039470 13 1 -0.000012993 0.000002974 -0.000063243 14 1 0.000023872 -0.000027970 -0.000043486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662025 RMS 0.000915577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201031 RMS 0.000471717 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-2.29D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.0363D+00 4.7468D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00299 0.01268 0.03636 0.04175 Eigenvalues --- 0.04293 0.05013 0.05306 0.05428 0.05541 Eigenvalues --- 0.07439 0.07787 0.10407 0.11715 0.12804 Eigenvalues --- 0.13328 0.14552 0.15612 0.15886 0.16701 Eigenvalues --- 0.20071 0.22223 0.28250 0.29010 0.30582 Eigenvalues --- 0.33257 0.33465 0.33540 0.33698 0.33849 Eigenvalues --- 0.34013 0.34284 0.34397 0.34585 0.34845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13889431D-06 EMin= 2.45513001D-03 Quartic linear search produced a step of 0.04483. Iteration 1 RMS(Cart)= 0.00163861 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89801 -0.00007 0.00000 -0.00031 -0.00031 2.89770 R2 2.07158 0.00005 -0.00001 0.00017 0.00016 2.07174 R3 2.07384 0.00004 -0.00001 0.00010 0.00009 2.07394 R4 2.07238 0.00001 0.00000 0.00004 0.00004 2.07242 R5 2.92507 -0.00008 0.00012 -0.00018 -0.00006 2.92501 R6 2.07571 -0.00001 -0.00001 0.00004 0.00003 2.07574 R7 2.07507 -0.00007 0.00001 -0.00031 -0.00031 2.07477 R8 2.89768 0.00004 -0.00001 0.00012 0.00011 2.89779 R9 2.07554 0.00005 -0.00001 0.00025 0.00023 2.07578 R10 2.07475 0.00002 -0.00001 0.00002 0.00001 2.07475 R11 2.07186 -0.00003 0.00001 -0.00013 -0.00012 2.07174 R12 2.07407 -0.00004 0.00001 -0.00015 -0.00014 2.07393 R13 2.07235 0.00002 0.00000 0.00006 0.00006 2.07241 A1 1.94724 0.00000 0.00001 0.00004 0.00004 1.94728 A2 1.94483 0.00004 -0.00005 -0.00006 -0.00011 1.94472 A3 1.93418 0.00005 -0.00001 0.00067 0.00066 1.93485 A4 1.87781 -0.00004 0.00005 -0.00051 -0.00046 1.87735 A5 1.88063 -0.00001 0.00000 0.00004 0.00004 1.88067 A6 1.87601 -0.00004 0.00001 -0.00022 -0.00021 1.87580 A7 1.98018 -0.00007 0.00004 -0.00061 -0.00058 1.97959 A8 1.91702 -0.00090 -0.00116 -0.00015 -0.00131 1.91571 A9 1.89002 0.00095 0.00111 0.00031 0.00142 1.89145 A10 1.91214 0.00008 0.00006 -0.00024 -0.00019 1.91195 A11 1.91348 -0.00005 0.00004 0.00012 0.00015 1.91363 A12 1.84610 0.00001 -0.00007 0.00067 0.00061 1.84670 A13 1.97952 0.00006 0.00000 0.00041 0.00040 1.97991 A14 1.91288 -0.00001 0.00009 -0.00088 -0.00080 1.91208 A15 1.91349 -0.00007 0.00004 0.00027 0.00030 1.91380 A16 1.91644 -0.00089 -0.00117 0.00016 -0.00101 1.91543 A17 1.88996 0.00091 0.00112 0.00013 0.00124 1.89120 A18 1.84672 0.00000 -0.00004 -0.00011 -0.00014 1.84658 A19 1.94793 -0.00010 0.00005 -0.00067 -0.00062 1.94731 A20 1.94465 0.00004 -0.00006 0.00005 0.00000 1.94465 A21 1.93491 -0.00002 0.00002 0.00001 0.00003 1.93495 A22 1.87689 0.00003 0.00000 0.00035 0.00035 1.87724 A23 1.88029 0.00006 -0.00002 0.00042 0.00040 1.88068 A24 1.87596 -0.00002 0.00000 -0.00012 -0.00012 1.87584 D1 -3.10707 0.00041 0.00057 -0.00324 -0.00268 -3.10975 D2 -0.96053 -0.00022 -0.00022 -0.00410 -0.00431 -0.96485 D3 1.04768 -0.00017 -0.00029 -0.00322 -0.00351 1.04418 D4 -1.00774 0.00038 0.00060 -0.00391 -0.00331 -1.01105 D5 1.13880 -0.00025 -0.00018 -0.00477 -0.00495 1.13385 D6 -3.13617 -0.00019 -0.00025 -0.00388 -0.00414 -3.14031 D7 1.08047 0.00038 0.00057 -0.00377 -0.00320 1.07726 D8 -3.05618 -0.00024 -0.00021 -0.00463 -0.00484 -3.06102 D9 -1.04797 -0.00019 -0.00028 -0.00375 -0.00403 -1.05200 D10 1.75929 -0.00220 0.00000 0.00000 0.00000 1.75929 D11 -0.38927 -0.00108 0.00147 0.00017 0.00163 -0.38764 D12 -2.40909 -0.00105 0.00145 0.00064 0.00209 -2.40701 D13 -0.38993 -0.00104 0.00144 0.00081 0.00225 -0.38768 D14 -2.53849 0.00008 0.00290 0.00098 0.00388 -2.53460 D15 1.72487 0.00011 0.00289 0.00145 0.00434 1.72921 D16 -2.40857 -0.00107 0.00147 0.00007 0.00154 -2.40703 D17 1.72605 0.00005 0.00294 0.00024 0.00317 1.72923 D18 -0.29377 0.00009 0.00292 0.00071 0.00363 -0.29014 D19 -3.10624 0.00041 0.00051 -0.00063 -0.00012 -3.10635 D20 -1.00774 0.00041 0.00051 -0.00061 -0.00009 -1.00783 D21 1.08078 0.00041 0.00049 -0.00072 -0.00023 1.08056 D22 -0.95964 -0.00022 -0.00027 -0.00137 -0.00163 -0.96127 D23 1.13886 -0.00022 -0.00027 -0.00134 -0.00161 1.13725 D24 -3.05580 -0.00022 -0.00029 -0.00146 -0.00174 -3.05755 D25 1.04897 -0.00020 -0.00031 -0.00134 -0.00166 1.04732 D26 -3.13571 -0.00019 -0.00031 -0.00132 -0.00163 -3.13735 D27 -1.04719 -0.00019 -0.00033 -0.00143 -0.00177 -1.04896 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006003 0.001800 NO RMS Displacement 0.001639 0.001200 NO Predicted change in Energy=-9.842791D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368885 -0.508809 0.020391 2 6 0 0.233238 0.280849 1.188806 3 6 0 1.591087 -0.280326 1.675798 4 6 0 2.798927 0.508530 1.155907 5 1 0 3.744208 0.064655 1.489576 6 1 0 2.816154 0.538345 0.058972 7 1 0 2.771647 1.545013 1.513186 8 1 0 1.680815 -1.334292 1.379643 9 1 0 1.620743 -0.274609 2.773294 10 1 0 0.352451 1.334622 0.902608 11 1 0 -0.486867 0.275628 2.017569 12 1 0 -1.312518 -0.067145 -0.320785 13 1 0 0.313541 -0.536497 -0.838672 14 1 0 -0.571731 -1.545964 0.313412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533396 0.000000 3 C 2.575668 1.547848 0.000000 4 C 3.515595 2.575982 1.533446 0.000000 5 H 4.405099 3.530455 2.188520 1.096318 0.000000 6 H 3.352983 2.830951 2.187496 1.097475 1.769828 7 H 4.038510 2.854269 2.179914 1.096672 1.771409 8 H 2.594274 2.177286 1.098454 2.167077 2.495341 9 H 3.404694 2.178143 1.097912 2.148805 2.504423 10 H 2.167226 1.098435 2.177177 2.594578 3.668972 11 H 2.148948 1.097919 2.178023 3.404871 4.269107 12 H 1.096317 2.188453 3.530257 4.406359 5.372639 13 H 1.097480 2.187503 2.832015 3.353740 4.189462 14 H 1.096677 2.179802 2.852318 4.036346 4.754449 6 7 8 9 10 6 H 0.000000 7 H 1.769208 0.000000 8 H 2.557329 3.081905 0.000000 9 H 3.075296 2.494689 1.751799 0.000000 10 H 2.723161 2.503912 3.019141 2.774465 0.000000 11 H 3.849035 3.533221 2.774461 2.305624 1.751874 12 H 4.190079 4.758456 3.668400 4.268535 2.496751 13 H 2.867773 3.988258 2.725222 3.850151 2.556297 14 H 3.985832 4.708692 2.501124 3.531899 3.082052 11 12 13 14 11 H 0.000000 12 H 2.503416 0.000000 13 H 3.075437 1.769905 0.000000 14 H 2.495907 1.771406 1.769189 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8996374 4.0216075 3.8359472 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8356056332 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000085 0.000001 0.000292 Rot= 1.000000 0.000071 0.000010 0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453773141 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083209 0.001370241 -0.001452855 2 6 -0.001490797 -0.002439536 0.001353417 3 6 0.000311252 0.002425474 0.001974597 4 6 0.000097754 -0.001353140 -0.001834479 5 1 -0.000003271 -0.000005254 0.000004026 6 1 -0.000001312 0.000001373 0.000004849 7 1 -0.000002509 0.000002914 -0.000001275 8 1 -0.000001511 0.000003801 -0.000000698 9 1 -0.000002841 0.000008297 -0.000000977 10 1 0.000001281 -0.000006011 -0.000004238 11 1 -0.000001243 -0.000001335 -0.000008133 12 1 0.000002219 0.000001867 -0.000013610 13 1 0.000003096 -0.000004741 -0.000013194 14 1 0.000004672 -0.000003950 -0.000007430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439536 RMS 0.000848707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084415 RMS 0.000445223 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.83D-07 DEPred=-9.84D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.55D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00304 0.01247 0.03650 0.04179 Eigenvalues --- 0.04303 0.05012 0.05296 0.05409 0.05536 Eigenvalues --- 0.07448 0.07784 0.10399 0.11720 0.12775 Eigenvalues --- 0.13252 0.14414 0.15586 0.15878 0.16699 Eigenvalues --- 0.20141 0.22266 0.28272 0.29107 0.30603 Eigenvalues --- 0.33234 0.33449 0.33537 0.33679 0.33832 Eigenvalues --- 0.34017 0.34283 0.34391 0.34583 0.34848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.04637654D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99454 0.00546 Iteration 1 RMS(Cart)= 0.00013390 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 0.00000 0.00000 -0.00003 -0.00003 2.89767 R2 2.07174 0.00000 0.00000 0.00002 0.00002 2.07175 R3 2.07394 0.00001 0.00000 0.00004 0.00004 2.07397 R4 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R5 2.92501 0.00000 0.00000 0.00001 0.00001 2.92502 R6 2.07574 0.00000 0.00000 -0.00001 -0.00001 2.07573 R7 2.07477 0.00000 0.00000 -0.00002 -0.00001 2.07475 R8 2.89779 0.00000 0.00000 -0.00001 -0.00001 2.89778 R9 2.07578 0.00000 0.00000 -0.00001 -0.00001 2.07577 R10 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07475 R11 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R12 2.07393 0.00000 0.00000 -0.00001 -0.00001 2.07392 R13 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A1 1.94728 0.00001 0.00000 0.00004 0.00004 1.94732 A2 1.94472 0.00001 0.00000 0.00003 0.00003 1.94475 A3 1.93485 0.00001 0.00000 0.00008 0.00008 1.93492 A4 1.87735 -0.00001 0.00000 -0.00011 -0.00010 1.87725 A5 1.88067 0.00000 0.00000 0.00003 0.00003 1.88070 A6 1.87580 -0.00001 0.00000 -0.00008 -0.00008 1.87573 A7 1.97959 0.00002 0.00000 0.00008 0.00008 1.97967 A8 1.91571 -0.00084 0.00001 -0.00008 -0.00007 1.91564 A9 1.89145 0.00083 -0.00001 0.00000 -0.00001 1.89144 A10 1.91195 0.00002 0.00000 -0.00006 -0.00006 1.91189 A11 1.91363 -0.00002 0.00000 0.00005 0.00005 1.91368 A12 1.84670 0.00000 0.00000 0.00002 0.00001 1.84672 A13 1.97991 0.00001 0.00000 0.00001 0.00001 1.97993 A14 1.91208 0.00003 0.00000 0.00001 0.00001 1.91209 A15 1.91380 -0.00003 0.00000 -0.00006 -0.00006 1.91373 A16 1.91543 -0.00083 0.00001 0.00001 0.00002 1.91545 A17 1.89120 0.00083 -0.00001 -0.00002 -0.00003 1.89117 A18 1.84658 0.00000 0.00000 0.00006 0.00006 1.84663 A19 1.94731 -0.00001 0.00000 -0.00007 -0.00007 1.94724 A20 1.94465 0.00000 0.00000 -0.00001 -0.00001 1.94464 A21 1.93495 0.00000 0.00000 0.00002 0.00002 1.93497 A22 1.87724 0.00000 0.00000 0.00002 0.00002 1.87726 A23 1.88068 0.00000 0.00000 0.00005 0.00005 1.88073 A24 1.87584 0.00000 0.00000 -0.00001 -0.00001 1.87583 D1 -3.10975 0.00039 0.00001 0.00039 0.00040 -3.10934 D2 -0.96485 -0.00019 0.00002 0.00030 0.00032 -0.96452 D3 1.04418 -0.00019 0.00002 0.00027 0.00029 1.04447 D4 -1.01105 0.00039 0.00002 0.00030 0.00032 -1.01073 D5 1.13385 -0.00020 0.00003 0.00021 0.00024 1.13408 D6 -3.14031 -0.00019 0.00002 0.00018 0.00021 -3.14011 D7 1.07726 0.00039 0.00002 0.00027 0.00029 1.07755 D8 -3.06102 -0.00020 0.00003 0.00018 0.00021 -3.06081 D9 -1.05200 -0.00019 0.00002 0.00016 0.00018 -1.05182 D10 1.75929 -0.00208 0.00000 0.00000 0.00000 1.75929 D11 -0.38764 -0.00103 -0.00001 -0.00003 -0.00004 -0.38767 D12 -2.40701 -0.00103 -0.00001 -0.00007 -0.00008 -2.40708 D13 -0.38768 -0.00103 -0.00001 0.00010 0.00009 -0.38759 D14 -2.53460 0.00003 -0.00002 0.00007 0.00005 -2.53455 D15 1.72921 0.00003 -0.00002 0.00004 0.00001 1.72922 D16 -2.40703 -0.00102 -0.00001 0.00009 0.00008 -2.40695 D17 1.72923 0.00003 -0.00002 0.00006 0.00004 1.72927 D18 -0.29014 0.00003 -0.00002 0.00002 0.00000 -0.29014 D19 -3.10635 0.00038 0.00000 0.00003 0.00003 -3.10632 D20 -1.00783 0.00038 0.00000 0.00000 0.00001 -1.00783 D21 1.08056 0.00038 0.00000 0.00000 0.00000 1.08055 D22 -0.96127 -0.00020 0.00001 0.00006 0.00007 -0.96120 D23 1.13725 -0.00020 0.00001 0.00003 0.00004 1.13729 D24 -3.05755 -0.00020 0.00001 0.00002 0.00003 -3.05752 D25 1.04732 -0.00018 0.00001 0.00012 0.00013 1.04744 D26 -3.13735 -0.00019 0.00001 0.00009 0.00010 -3.13725 D27 -1.04896 -0.00019 0.00001 0.00008 0.00009 -1.04887 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-5.685974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5478 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5709 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4242 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8585 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5645 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7547 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4223 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7622 -DE/DX = -0.0008 ! ! A9 A(1,2,11) 108.3719 -DE/DX = 0.0008 ! ! A10 A(3,2,10) 109.5469 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.6427 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8084 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4408 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5543 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.6524 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.746 -DE/DX = -0.0008 ! ! A17 A(4,3,9) 108.3579 -DE/DX = 0.0008 ! ! A18 A(8,3,9) 105.8011 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5726 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4203 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8642 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5579 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7552 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4779 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.1753 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.2816 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.827 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -57.929 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.9646 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.9267 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.7226 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.3838 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.2751 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 100.7998 -DE/DX = -0.0021 ! ! D11 D(1,2,3,8) -22.2099 -DE/DX = -0.001 ! ! D12 D(1,2,3,9) -137.9112 -DE/DX = -0.001 ! ! D13 D(10,2,3,4) -22.2124 -DE/DX = -0.001 ! ! D14 D(10,2,3,8) -145.2221 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 99.0765 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -137.9128 -DE/DX = -0.001 ! ! D17 D(11,2,3,8) 99.0774 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -16.6239 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.9809 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.7445 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.9113 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.0767 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 65.1597 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.1845 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.0069 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.7567 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.101 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00936962 RMS(Int)= 0.00636891 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00636882 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636882 Iteration 1 RMS(Cart)= 0.00614831 RMS(Int)= 0.00418772 Iteration 2 RMS(Cart)= 0.00403746 RMS(Int)= 0.00463534 Iteration 3 RMS(Cart)= 0.00265259 RMS(Int)= 0.00532797 Iteration 4 RMS(Cart)= 0.00174331 RMS(Int)= 0.00589797 Iteration 5 RMS(Cart)= 0.00114598 RMS(Int)= 0.00630861 Iteration 6 RMS(Cart)= 0.00075343 RMS(Int)= 0.00659113 Iteration 7 RMS(Cart)= 0.00049540 RMS(Int)= 0.00678160 Iteration 8 RMS(Cart)= 0.00032576 RMS(Int)= 0.00690871 Iteration 9 RMS(Cart)= 0.00021422 RMS(Int)= 0.00699305 Iteration 10 RMS(Cart)= 0.00014087 RMS(Int)= 0.00704883 Iteration 11 RMS(Cart)= 0.00009264 RMS(Int)= 0.00708565 Iteration 12 RMS(Cart)= 0.00006092 RMS(Int)= 0.00710992 Iteration 13 RMS(Cart)= 0.00004007 RMS(Int)= 0.00712590 Iteration 14 RMS(Cart)= 0.00002635 RMS(Int)= 0.00713642 Iteration 15 RMS(Cart)= 0.00001733 RMS(Int)= 0.00714335 Iteration 16 RMS(Cart)= 0.00001140 RMS(Int)= 0.00714791 Iteration 17 RMS(Cart)= 0.00000749 RMS(Int)= 0.00715090 Iteration 18 RMS(Cart)= 0.00000493 RMS(Int)= 0.00715287 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00715417 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00715502 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715558 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386343 -0.518746 0.025747 2 6 0 0.243716 0.287677 1.167731 3 6 0 1.596480 -0.287275 1.652839 4 6 0 2.808995 0.518526 1.171081 5 1 0 3.750659 0.072037 1.511428 6 1 0 2.844942 0.572185 0.075475 7 1 0 2.770205 1.546909 1.550125 8 1 0 1.675651 -1.341074 1.353107 9 1 0 1.627039 -0.285124 2.750320 10 1 0 0.373409 1.341279 0.885480 11 1 0 -0.477081 0.286106 1.995897 12 1 0 -1.331264 -0.074221 -0.308103 13 1 0 0.280834 -0.570473 -0.844187 14 1 0 -0.594433 -1.547805 0.342765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533434 0.000000 3 C 2.575382 1.547860 0.000000 4 C 3.549353 2.575647 1.533492 0.000000 5 H 4.435206 3.530337 2.188513 1.096321 0.000000 6 H 3.410836 2.835549 2.187556 1.097508 1.769868 7 H 4.068717 2.848691 2.180003 1.096700 1.771450 8 H 2.586489 2.176610 1.098453 2.185341 2.515474 9 H 3.395818 2.178594 1.097909 2.129993 2.484387 10 H 2.185419 1.098436 2.176448 2.586613 3.661776 11 H 2.130143 1.097911 2.178557 3.395973 4.260788 12 H 1.096328 2.188520 3.530209 4.436337 5.399817 13 H 1.097536 2.187604 2.836594 3.411572 4.242809 14 H 1.096706 2.179922 2.846986 4.066836 4.782205 6 7 8 9 10 6 H 0.000000 7 H 1.769256 0.000000 8 H 2.580725 3.094724 0.000000 9 H 3.061545 2.470555 1.752026 0.000000 10 H 2.712210 2.495730 3.018199 2.773878 0.000000 11 H 3.847816 3.511866 2.774012 2.307114 1.752070 12 H 4.243309 4.785721 3.661431 4.260280 2.516782 13 H 2.953996 4.051297 2.714303 3.848918 2.579750 14 H 4.049086 4.728189 2.493353 3.510786 3.094845 11 12 13 14 11 H 0.000000 12 H 2.483522 0.000000 13 H 3.061737 1.769890 0.000000 14 H 2.471810 1.771440 1.769216 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2748647 3.9609322 3.8147863 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7370576430 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.44D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002335 -0.001120 -0.006507 Rot= 1.000000 0.000067 -0.000006 -0.000211 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453175226 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002413003 0.003004063 -0.003609240 2 6 -0.003444853 -0.004604950 0.003736797 3 6 0.000259724 0.004611398 0.005078920 4 6 0.000415965 -0.003002018 -0.004311909 5 1 0.000012239 0.000012510 0.000011366 6 1 0.000336022 0.000239052 -0.000140137 7 1 -0.000325341 -0.000257325 0.000129377 8 1 0.001734549 0.000797390 -0.000864290 9 1 -0.001600475 -0.001269535 0.000406461 10 1 -0.000778060 -0.000811988 -0.001774817 11 1 0.000976557 0.001272766 0.001328739 12 1 -0.000009182 -0.000011805 0.000000578 13 1 -0.000166321 -0.000236703 -0.000297470 14 1 0.000176174 0.000257145 0.000305627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005078920 RMS 0.002000244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004428666 RMS 0.001104423 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00304 0.01250 0.03652 0.04179 Eigenvalues --- 0.04304 0.05013 0.05297 0.05409 0.05536 Eigenvalues --- 0.07440 0.07781 0.10391 0.11723 0.12776 Eigenvalues --- 0.13251 0.14447 0.15574 0.15877 0.16702 Eigenvalues --- 0.20171 0.22299 0.28270 0.29121 0.30596 Eigenvalues --- 0.33233 0.33449 0.33537 0.33680 0.33832 Eigenvalues --- 0.34017 0.34283 0.34392 0.34587 0.34848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66414382D-04 EMin= 2.48630950D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01699058 RMS(Int)= 0.00027824 Iteration 2 RMS(Cart)= 0.00027847 RMS(Int)= 0.00008228 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008228 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000238 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89777 0.00010 0.00000 -0.00053 -0.00053 2.89724 R2 2.07176 0.00000 0.00000 0.00019 0.00019 2.07195 R3 2.07404 0.00014 0.00000 0.00026 0.00026 2.07431 R4 2.07247 -0.00019 0.00000 0.00001 0.00001 2.07248 R5 2.92503 0.00041 0.00000 0.00269 0.00269 2.92773 R6 2.07574 -0.00041 0.00000 -0.00023 -0.00023 2.07551 R7 2.07475 0.00036 0.00000 -0.00033 -0.00033 2.07442 R8 2.89788 0.00012 0.00000 -0.00027 -0.00027 2.89761 R9 2.07578 -0.00040 0.00000 -0.00017 -0.00017 2.07560 R10 2.07475 0.00036 0.00000 -0.00026 -0.00026 2.07448 R11 2.07175 0.00001 0.00000 0.00003 0.00003 2.07178 R12 2.07399 0.00016 0.00000 -0.00012 -0.00012 2.07387 R13 2.07246 -0.00019 0.00000 -0.00001 -0.00001 2.07245 A1 1.94731 0.00001 0.00000 0.00055 0.00055 1.94787 A2 1.94475 0.00069 0.00000 -0.00075 -0.00075 1.94400 A3 1.93493 -0.00070 0.00000 0.00128 0.00128 1.93621 A4 1.87725 -0.00022 0.00000 -0.00055 -0.00055 1.87669 A5 1.88068 0.00022 0.00000 0.00028 0.00028 1.88095 A6 1.87574 0.00000 0.00000 -0.00087 -0.00087 1.87486 A7 1.97921 0.00018 0.00000 0.00149 0.00132 1.98052 A8 1.94076 -0.00291 0.00000 -0.02770 -0.02766 1.91310 A9 1.86633 0.00276 0.00000 0.02553 0.02554 1.89186 A10 1.91095 0.00114 0.00000 0.00081 0.00063 1.91158 A11 1.91435 -0.00110 0.00000 0.00135 0.00115 1.91549 A12 1.84701 -0.00006 0.00000 -0.00082 -0.00061 1.84640 A13 1.97946 0.00017 0.00000 0.00095 0.00079 1.98026 A14 1.91115 0.00115 0.00000 0.00163 0.00145 1.91260 A15 1.91440 -0.00109 0.00000 0.00037 0.00019 1.91459 A16 1.94056 -0.00292 0.00000 -0.02684 -0.02680 1.91376 A17 1.86607 0.00276 0.00000 0.02521 0.02523 1.89129 A18 1.84693 -0.00007 0.00000 -0.00066 -0.00046 1.84646 A19 1.94724 0.00001 0.00000 -0.00053 -0.00053 1.94672 A20 1.94465 0.00071 0.00000 -0.00104 -0.00104 1.94361 A21 1.93498 -0.00070 0.00000 0.00079 0.00079 1.93578 A22 1.87726 -0.00023 0.00000 0.00058 0.00058 1.87783 A23 1.88071 0.00022 0.00000 0.00043 0.00043 1.88114 A24 1.87584 0.00000 0.00000 -0.00019 -0.00019 1.87565 D1 -3.12092 0.00030 0.00000 0.01331 0.01331 -3.10761 D2 -0.95847 -0.00033 0.00000 -0.00613 -0.00602 -0.96448 D3 1.05000 -0.00034 0.00000 -0.00687 -0.00698 1.04301 D4 -1.02231 0.00049 0.00000 0.01247 0.01247 -1.00984 D5 1.14014 -0.00014 0.00000 -0.00697 -0.00686 1.13328 D6 -3.13458 -0.00014 0.00000 -0.00771 -0.00783 3.14078 D7 1.06600 0.00048 0.00000 0.01173 0.01172 1.07772 D8 -3.05473 -0.00014 0.00000 -0.00772 -0.00760 -3.06234 D9 -1.04627 -0.00015 0.00000 -0.00846 -0.00857 -1.05484 D10 1.82212 -0.00443 0.00000 0.00000 0.00000 1.82212 D11 -0.35658 -0.00162 0.00000 0.03329 0.03331 -0.32327 D12 -2.37618 -0.00157 0.00000 0.03295 0.03293 -2.34325 D13 -0.35650 -0.00162 0.00000 0.03464 0.03466 -0.32184 D14 -2.53520 0.00120 0.00000 0.06793 0.06797 -2.46723 D15 1.72839 0.00124 0.00000 0.06759 0.06759 1.79598 D16 -2.37605 -0.00157 0.00000 0.03439 0.03438 -2.34167 D17 1.72843 0.00124 0.00000 0.06768 0.06769 1.79612 D18 -0.29117 0.00129 0.00000 0.06734 0.06732 -0.22386 D19 -3.11790 0.00029 0.00000 0.01046 0.01045 -3.10745 D20 -1.01941 0.00049 0.00000 0.01012 0.01012 -1.00929 D21 1.06899 0.00049 0.00000 0.00973 0.00973 1.07872 D22 -0.95514 -0.00033 0.00000 -0.00766 -0.00755 -0.96269 D23 1.14335 -0.00013 0.00000 -0.00800 -0.00789 1.13546 D24 -3.05143 -0.00014 0.00000 -0.00839 -0.00828 -3.05971 D25 1.05297 -0.00034 0.00000 -0.00795 -0.00806 1.04491 D26 -3.13172 -0.00015 0.00000 -0.00829 -0.00839 -3.14011 D27 -1.04332 -0.00015 0.00000 -0.00868 -0.00879 -1.05210 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.057742 0.001800 NO RMS Displacement 0.016996 0.001200 NO Predicted change in Energy=-2.396100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388279 -0.521977 0.030104 2 6 0 0.241137 0.285439 1.171364 3 6 0 1.596874 -0.285913 1.656979 4 6 0 2.807628 0.522242 1.175189 5 1 0 3.750286 0.071698 1.507392 6 1 0 2.837137 0.583459 0.079848 7 1 0 2.772317 1.548082 1.561384 8 1 0 1.695228 -1.329558 1.329058 9 1 0 1.614623 -0.314541 2.754231 10 1 0 0.374642 1.328673 0.854924 11 1 0 -0.469566 0.315497 2.007439 12 1 0 -1.327745 -0.072191 -0.312315 13 1 0 0.284017 -0.582522 -0.835486 14 1 0 -0.605490 -1.548387 0.349594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533154 0.000000 3 C 2.577456 1.549286 0.000000 4 C 3.551822 2.577395 1.533350 0.000000 5 H 4.434248 3.531675 2.188024 1.096336 0.000000 6 H 3.409952 2.831861 2.186642 1.097447 1.770204 7 H 4.076681 2.855390 2.180446 1.096696 1.771736 8 H 2.584661 2.178867 1.098362 2.165704 2.493710 9 H 3.387553 2.179887 1.097769 2.148683 2.502967 10 H 2.165013 1.098315 2.178080 2.583084 3.660693 11 H 2.148913 1.097736 2.180525 3.387534 4.256365 12 H 1.096428 2.188743 3.532307 4.434786 5.396151 13 H 1.097676 2.186925 2.832658 3.410561 4.234631 14 H 1.096710 2.180597 2.855434 4.076578 4.789359 6 7 8 9 10 6 H 0.000000 7 H 1.769081 0.000000 8 H 2.554235 3.081381 0.000000 9 H 3.074617 2.496498 1.751535 0.000000 10 H 2.686999 2.509197 3.005818 2.800906 0.000000 11 H 3.836886 3.496861 2.802274 2.301845 1.751430 12 H 4.234373 4.790255 3.662436 4.256755 2.494592 13 H 2.952248 4.059076 2.689763 3.837759 2.553109 14 H 4.058227 4.739846 2.510087 3.497650 3.081152 11 12 13 14 11 H 0.000000 12 H 2.503604 0.000000 13 H 3.075150 1.769724 0.000000 14 H 2.498198 1.771703 1.768765 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2751303 3.9574488 3.8118913 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7135708363 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.42D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001735 -0.002255 0.004742 Rot= 1.000000 0.000082 -0.000057 -0.000454 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453414569 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052265 0.001032615 -0.001678822 2 6 -0.001276104 -0.002078537 0.001176101 3 6 0.000073311 0.002220081 0.001885799 4 6 0.000086760 -0.001214868 -0.001733029 5 1 0.000031046 0.000065807 -0.000001591 6 1 0.000028510 -0.000006169 -0.000029646 7 1 0.000014138 -0.000018012 0.000020420 8 1 0.000015653 -0.000008069 -0.000032598 9 1 -0.000040255 -0.000120694 0.000024244 10 1 -0.000005001 0.000035592 0.000002447 11 1 0.000035759 0.000064958 0.000083773 12 1 0.000005348 -0.000034200 0.000113683 13 1 0.000002454 0.000042294 0.000119024 14 1 -0.000023883 0.000019202 0.000050195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220081 RMS 0.000777276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878777 RMS 0.000404003 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-04 DEPred=-2.40D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 4.0363D+00 4.9453D-01 Trust test= 9.99D-01 RLast= 1.65D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00304 0.01255 0.03648 0.04178 Eigenvalues --- 0.04304 0.05014 0.05284 0.05408 0.05535 Eigenvalues --- 0.07441 0.07784 0.10380 0.11724 0.12778 Eigenvalues --- 0.13263 0.14389 0.15580 0.15886 0.16709 Eigenvalues --- 0.20117 0.22259 0.28284 0.29112 0.30607 Eigenvalues --- 0.33239 0.33440 0.33542 0.33672 0.33830 Eigenvalues --- 0.34021 0.34287 0.34396 0.34583 0.34850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42497276D-06 EMin= 2.48493065D-03 Quartic linear search produced a step of 0.02834. Iteration 1 RMS(Cart)= 0.00154144 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 0.00005 -0.00002 0.00033 0.00032 2.89756 R2 2.07195 -0.00005 0.00001 -0.00020 -0.00019 2.07176 R3 2.07431 -0.00010 0.00001 -0.00033 -0.00033 2.07398 R4 2.07248 0.00000 0.00000 -0.00001 -0.00001 2.07247 R5 2.92773 -0.00011 0.00008 -0.00031 -0.00024 2.92749 R6 2.07551 0.00003 -0.00001 0.00010 0.00010 2.07561 R7 2.07442 0.00004 -0.00001 0.00009 0.00008 2.07450 R8 2.89761 0.00006 -0.00001 0.00011 0.00010 2.89771 R9 2.07560 0.00002 0.00000 0.00013 0.00013 2.07573 R10 2.07448 0.00003 -0.00001 0.00006 0.00005 2.07453 R11 2.07178 0.00000 0.00000 0.00004 0.00004 2.07181 R12 2.07387 0.00003 0.00000 0.00007 0.00007 2.07394 R13 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07244 A1 1.94787 -0.00006 0.00002 -0.00036 -0.00034 1.94752 A2 1.94400 -0.00008 -0.00002 -0.00058 -0.00060 1.94340 A3 1.93621 -0.00004 0.00004 -0.00051 -0.00048 1.93573 A4 1.87669 0.00010 -0.00002 0.00106 0.00104 1.87773 A5 1.88095 0.00001 0.00001 -0.00021 -0.00020 1.88076 A6 1.87486 0.00007 -0.00002 0.00069 0.00067 1.87553 A7 1.98052 -0.00014 0.00004 -0.00079 -0.00076 1.97976 A8 1.91310 -0.00069 -0.00078 0.00074 -0.00005 1.91306 A9 1.89186 0.00085 0.00072 0.00035 0.00107 1.89294 A10 1.91158 0.00009 0.00002 0.00027 0.00028 1.91187 A11 1.91549 -0.00004 0.00003 -0.00028 -0.00026 1.91524 A12 1.84640 -0.00005 -0.00002 -0.00024 -0.00025 1.84614 A13 1.98026 -0.00002 0.00002 -0.00003 -0.00001 1.98024 A14 1.91260 0.00003 0.00004 -0.00054 -0.00050 1.91211 A15 1.91459 -0.00002 0.00001 0.00068 0.00068 1.91527 A16 1.91376 -0.00076 -0.00076 -0.00017 -0.00093 1.91283 A17 1.89129 0.00081 0.00071 0.00058 0.00129 1.89258 A18 1.84646 -0.00003 -0.00001 -0.00054 -0.00054 1.84592 A19 1.94672 0.00008 -0.00001 0.00057 0.00056 1.94727 A20 1.94361 0.00002 -0.00003 0.00002 -0.00001 1.94360 A21 1.93578 -0.00002 0.00002 -0.00002 0.00000 1.93578 A22 1.87783 -0.00004 0.00002 -0.00021 -0.00020 1.87763 A23 1.88114 -0.00005 0.00001 -0.00055 -0.00054 1.88060 A24 1.87565 0.00001 -0.00001 0.00016 0.00016 1.87581 D1 -3.10761 0.00029 0.00038 -0.00409 -0.00371 -3.11132 D2 -0.96448 -0.00022 -0.00017 -0.00375 -0.00391 -0.96840 D3 1.04301 -0.00018 -0.00020 -0.00345 -0.00365 1.03936 D4 -1.00984 0.00032 0.00035 -0.00339 -0.00303 -1.01288 D5 1.13328 -0.00018 -0.00019 -0.00304 -0.00323 1.13005 D6 3.14078 -0.00014 -0.00022 -0.00275 -0.00297 3.13781 D7 1.07772 0.00033 0.00033 -0.00324 -0.00291 1.07482 D8 -3.06234 -0.00017 -0.00022 -0.00290 -0.00311 -3.06544 D9 -1.05484 -0.00013 -0.00024 -0.00260 -0.00285 -1.05769 D10 1.82212 -0.00188 0.00000 0.00000 0.00000 1.82212 D11 -0.32327 -0.00090 0.00094 0.00065 0.00159 -0.32168 D12 -2.34325 -0.00087 0.00093 0.00121 0.00215 -2.34110 D13 -0.32184 -0.00095 0.00098 -0.00060 0.00038 -0.32146 D14 -2.46723 0.00003 0.00193 0.00005 0.00198 -2.46526 D15 1.79598 0.00006 0.00192 0.00061 0.00253 1.79851 D16 -2.34167 -0.00092 0.00097 -0.00030 0.00067 -2.34100 D17 1.79612 0.00006 0.00192 0.00035 0.00227 1.79839 D18 -0.22386 0.00009 0.00191 0.00091 0.00282 -0.22103 D19 -3.10745 0.00035 0.00030 -0.00136 -0.00106 -3.10851 D20 -1.00929 0.00036 0.00029 -0.00123 -0.00094 -1.01023 D21 1.07872 0.00037 0.00028 -0.00103 -0.00075 1.07797 D22 -0.96269 -0.00020 -0.00021 -0.00220 -0.00241 -0.96511 D23 1.13546 -0.00018 -0.00022 -0.00207 -0.00229 1.13317 D24 -3.05971 -0.00018 -0.00023 -0.00187 -0.00210 -3.06182 D25 1.04491 -0.00020 -0.00023 -0.00261 -0.00285 1.04207 D26 -3.14011 -0.00018 -0.00024 -0.00249 -0.00273 3.14034 D27 -1.05210 -0.00018 -0.00025 -0.00228 -0.00254 -1.05464 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005897 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-8.865992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387901 -0.522029 0.030037 2 6 0 0.240951 0.286191 1.171264 3 6 0 1.596242 -0.285660 1.657135 4 6 0 2.807476 0.521819 1.175246 5 1 0 3.750175 0.071934 1.508290 6 1 0 2.837641 0.581933 0.079827 7 1 0 2.772227 1.547986 1.560551 8 1 0 1.694345 -1.328964 1.327834 9 1 0 1.613692 -0.316351 2.754363 10 1 0 0.374789 1.329223 0.854118 11 1 0 -0.469447 0.317348 2.007617 12 1 0 -1.328971 -0.074314 -0.310361 13 1 0 0.283959 -0.580138 -0.835838 14 1 0 -0.602369 -1.548979 0.349624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533321 0.000000 3 C 2.576847 1.549160 0.000000 4 C 3.551276 2.577322 1.533404 0.000000 5 H 4.434152 3.531876 2.188483 1.096355 0.000000 6 H 3.409594 2.832225 2.186708 1.097482 1.770120 7 H 4.076009 2.855001 2.180489 1.096687 1.771396 8 H 2.582861 2.178438 1.098429 2.165119 2.494297 9 H 3.386832 2.180293 1.097796 2.149711 2.503602 10 H 2.165165 1.098367 2.178217 2.583213 3.660867 11 H 2.149890 1.097781 2.180258 3.387163 4.256145 12 H 1.096326 2.188568 3.531653 4.435380 5.396906 13 H 1.097503 2.186512 2.832617 3.409826 4.234948 14 H 1.096704 2.180396 2.852972 4.073930 4.786910 6 7 8 9 10 6 H 0.000000 7 H 1.769204 0.000000 8 H 2.552679 3.081043 0.000000 9 H 3.075403 2.498628 1.751249 0.000000 10 H 2.687677 2.508907 3.005260 2.802449 0.000000 11 H 3.837083 3.496111 2.802578 2.301884 1.751338 12 H 4.235984 4.790824 3.660364 4.255629 2.495741 13 H 2.951295 4.057472 2.689127 3.837619 2.551443 14 H 4.055520 4.737662 2.506032 3.494720 3.081136 11 12 13 14 11 H 0.000000 12 H 2.503038 0.000000 13 H 3.075442 1.770177 0.000000 14 H 2.499957 1.771487 1.769054 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2702819 3.9585751 3.8129340 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7184158089 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.43D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000020 0.000105 -0.000189 Rot= 1.000000 0.000067 0.000050 0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453415449 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981192 0.001122024 -0.001341523 2 6 -0.001275340 -0.002046636 0.001177982 3 6 0.000222480 0.002030215 0.001742504 4 6 0.000114596 -0.001139421 -0.001616671 5 1 -0.000004422 0.000008183 0.000002583 6 1 -0.000005548 0.000004392 0.000002939 7 1 -0.000000203 0.000009903 0.000000559 8 1 -0.000001314 -0.000001813 0.000001710 9 1 -0.000002745 0.000002661 -0.000004477 10 1 0.000003865 0.000004459 0.000005699 11 1 -0.000007416 0.000007747 0.000004796 12 1 -0.000010564 -0.000003455 0.000001338 13 1 -0.000004787 0.000001412 0.000018102 14 1 -0.000009795 0.000000328 0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046636 RMS 0.000729611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798373 RMS 0.000384098 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.81D-07 DEPred=-8.87D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.33D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00256 0.00307 0.01231 0.03667 0.04179 Eigenvalues --- 0.04312 0.05032 0.05216 0.05383 0.05535 Eigenvalues --- 0.07409 0.07757 0.10403 0.11728 0.12760 Eigenvalues --- 0.13184 0.14406 0.15574 0.15908 0.16689 Eigenvalues --- 0.20259 0.22353 0.28293 0.29024 0.30591 Eigenvalues --- 0.33230 0.33455 0.33544 0.33643 0.33786 Eigenvalues --- 0.33993 0.34269 0.34375 0.34582 0.34856 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.02952356D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99195 0.00805 Iteration 1 RMS(Cart)= 0.00019082 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89756 -0.00001 0.00000 -0.00004 -0.00004 2.89752 R2 2.07176 0.00001 0.00000 0.00002 0.00003 2.07178 R3 2.07398 -0.00002 0.00000 -0.00006 -0.00006 2.07392 R4 2.07247 0.00000 0.00000 0.00001 0.00001 2.07248 R5 2.92749 -0.00001 0.00000 -0.00003 -0.00003 2.92746 R6 2.07561 0.00000 0.00000 0.00002 0.00002 2.07563 R7 2.07450 0.00001 0.00000 0.00003 0.00003 2.07453 R8 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R9 2.07573 0.00000 0.00000 0.00001 0.00001 2.07574 R10 2.07453 -0.00001 0.00000 -0.00002 -0.00002 2.07452 R11 2.07181 -0.00001 0.00000 -0.00002 -0.00002 2.07179 R12 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 R13 2.07244 0.00001 0.00000 0.00002 0.00002 2.07246 A1 1.94752 0.00000 0.00000 -0.00004 -0.00003 1.94749 A2 1.94340 -0.00001 0.00000 -0.00002 -0.00001 1.94339 A3 1.93573 0.00000 0.00000 -0.00001 -0.00001 1.93573 A4 1.87773 0.00001 -0.00001 0.00008 0.00007 1.87780 A5 1.88076 0.00000 0.00000 -0.00010 -0.00009 1.88066 A6 1.87553 0.00001 -0.00001 0.00009 0.00008 1.87561 A7 1.97976 0.00002 0.00001 0.00007 0.00007 1.97983 A8 1.91306 -0.00072 0.00000 0.00003 0.00003 1.91309 A9 1.89294 0.00071 -0.00001 0.00005 0.00004 1.89298 A10 1.91187 0.00001 0.00000 -0.00009 -0.00010 1.91177 A11 1.91524 -0.00002 0.00000 0.00003 0.00003 1.91526 A12 1.84614 0.00000 0.00000 -0.00008 -0.00008 1.84606 A13 1.98024 0.00000 0.00000 -0.00002 -0.00002 1.98022 A14 1.91211 0.00002 0.00000 -0.00002 -0.00001 1.91209 A15 1.91527 -0.00002 -0.00001 0.00001 0.00001 1.91528 A16 1.91283 -0.00072 0.00001 -0.00001 0.00000 1.91283 A17 1.89258 0.00072 -0.00001 0.00004 0.00003 1.89261 A18 1.84592 0.00000 0.00000 0.00000 0.00000 1.84592 A19 1.94727 0.00000 0.00000 0.00006 0.00005 1.94732 A20 1.94360 -0.00001 0.00000 -0.00005 -0.00005 1.94355 A21 1.93578 0.00000 0.00000 0.00001 0.00001 1.93579 A22 1.87763 0.00000 0.00000 0.00004 0.00004 1.87768 A23 1.88060 0.00000 0.00000 -0.00002 -0.00001 1.88058 A24 1.87581 0.00000 0.00000 -0.00004 -0.00005 1.87576 D1 -3.11132 0.00033 0.00003 0.00029 0.00032 -3.11100 D2 -0.96840 -0.00017 0.00003 0.00024 0.00027 -0.96813 D3 1.03936 -0.00017 0.00003 0.00018 0.00021 1.03957 D4 -1.01288 0.00034 0.00002 0.00035 0.00037 -1.01250 D5 1.13005 -0.00017 0.00003 0.00030 0.00032 1.13037 D6 3.13781 -0.00017 0.00002 0.00024 0.00026 3.13807 D7 1.07482 0.00034 0.00002 0.00044 0.00046 1.07528 D8 -3.06544 -0.00016 0.00003 0.00039 0.00041 -3.06503 D9 -1.05769 -0.00016 0.00002 0.00033 0.00035 -1.05733 D10 1.82212 -0.00180 0.00000 0.00000 0.00000 1.82212 D11 -0.32168 -0.00089 -0.00001 0.00004 0.00002 -0.32166 D12 -2.34110 -0.00089 -0.00002 0.00004 0.00002 -2.34108 D13 -0.32146 -0.00089 0.00000 -0.00002 -0.00002 -0.32148 D14 -2.46526 0.00002 -0.00002 0.00002 0.00000 -2.46525 D15 1.79851 0.00002 -0.00002 0.00002 0.00000 1.79851 D16 -2.34100 -0.00088 -0.00001 0.00012 0.00012 -2.34088 D17 1.79839 0.00003 -0.00002 0.00016 0.00014 1.79853 D18 -0.22103 0.00003 -0.00002 0.00017 0.00014 -0.22089 D19 -3.10851 0.00033 0.00001 0.00022 0.00022 -3.10828 D20 -1.01023 0.00034 0.00001 0.00027 0.00028 -1.00995 D21 1.07797 0.00033 0.00001 0.00019 0.00020 1.07817 D22 -0.96511 -0.00017 0.00002 0.00017 0.00019 -0.96491 D23 1.13317 -0.00017 0.00002 0.00023 0.00025 1.13342 D24 -3.06182 -0.00017 0.00002 0.00015 0.00017 -3.06165 D25 1.04207 -0.00016 0.00002 0.00019 0.00021 1.04228 D26 3.14034 -0.00016 0.00002 0.00024 0.00027 3.14061 D27 -1.05464 -0.00016 0.00002 0.00016 0.00019 -1.05445 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-7.832527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5492 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5849 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3488 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9094 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5862 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7593 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.46 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.432 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.61 -DE/DX = -0.0007 ! ! A9 A(1,2,11) 108.4574 -DE/DX = 0.0007 ! ! A10 A(3,2,10) 109.5419 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.735 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7763 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4595 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5556 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.7368 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5971 -DE/DX = -0.0007 ! ! A17 A(4,3,9) 108.4371 -DE/DX = 0.0007 ! ! A18 A(8,3,9) 105.7633 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5704 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3598 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9119 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5805 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7504 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.476 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.2654 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -55.4851 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.5511 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.0335 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 64.7468 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 179.783 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 61.5826 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -175.637 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.6009 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 104.3999 -DE/DX = -0.0018 ! ! D11 D(1,2,3,8) -18.4308 -DE/DX = -0.0009 ! ! D12 D(1,2,3,9) -134.1352 -DE/DX = -0.0009 ! ! D13 D(10,2,3,4) -18.4181 -DE/DX = -0.0009 ! ! D14 D(10,2,3,8) -141.2488 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 103.0468 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -134.1293 -DE/DX = -0.0009 ! ! D17 D(11,2,3,8) 103.04 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -12.6644 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.1043 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -57.8821 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 61.7631 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -55.2965 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.9257 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.4291 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.7062 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.9285 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.4264 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00935901 RMS(Int)= 0.00636849 Iteration 2 RMS(Cart)= 0.00005484 RMS(Int)= 0.00636840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636840 Iteration 1 RMS(Cart)= 0.00614026 RMS(Int)= 0.00418692 Iteration 2 RMS(Cart)= 0.00403154 RMS(Int)= 0.00463450 Iteration 3 RMS(Cart)= 0.00264829 RMS(Int)= 0.00532695 Iteration 4 RMS(Cart)= 0.00174023 RMS(Int)= 0.00589672 Iteration 5 RMS(Cart)= 0.00114379 RMS(Int)= 0.00630714 Iteration 6 RMS(Cart)= 0.00075188 RMS(Int)= 0.00658945 Iteration 7 RMS(Cart)= 0.00049431 RMS(Int)= 0.00677976 Iteration 8 RMS(Cart)= 0.00032499 RMS(Int)= 0.00690674 Iteration 9 RMS(Cart)= 0.00021368 RMS(Int)= 0.00699099 Iteration 10 RMS(Cart)= 0.00014050 RMS(Int)= 0.00704670 Iteration 11 RMS(Cart)= 0.00009238 RMS(Int)= 0.00708346 Iteration 12 RMS(Cart)= 0.00006075 RMS(Int)= 0.00710769 Iteration 13 RMS(Cart)= 0.00003994 RMS(Int)= 0.00712365 Iteration 14 RMS(Cart)= 0.00002626 RMS(Int)= 0.00713415 Iteration 15 RMS(Cart)= 0.00001727 RMS(Int)= 0.00714106 Iteration 16 RMS(Cart)= 0.00001136 RMS(Int)= 0.00714561 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.00714860 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00715056 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715186 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715271 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715327 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405063 -0.531598 0.035716 2 6 0 0.251560 0.292658 1.149548 3 6 0 1.601885 -0.292244 1.633668 4 6 0 2.817105 0.531401 1.190570 5 1 0 3.756229 0.079134 1.530393 6 1 0 2.866026 0.615260 0.097353 7 1 0 2.769716 1.548891 1.597113 8 1 0 1.690029 -1.335372 1.300979 9 1 0 1.619932 -0.326288 2.730779 10 1 0 0.395325 1.335531 0.836203 11 1 0 -0.459265 0.327242 1.985424 12 1 0 -1.347611 -0.081248 -0.297084 13 1 0 0.250903 -0.613545 -0.840368 14 1 0 -0.623962 -1.549822 0.379413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533353 0.000000 3 C 2.576545 1.549148 0.000000 4 C 3.584135 2.576956 1.533456 0.000000 5 H 4.463565 3.531762 2.188558 1.096348 0.000000 6 H 3.466858 2.836656 2.186751 1.097519 1.770168 7 H 4.104341 2.849482 2.180583 1.096726 1.771396 8 H 2.576112 2.177752 1.098439 2.183422 2.514486 9 H 3.377295 2.180787 1.097787 2.130985 2.483759 10 H 2.183476 1.098379 2.177472 2.576280 3.654601 11 H 2.131174 1.097796 2.180787 3.377584 4.247234 12 H 1.096342 2.188582 3.531550 4.464673 5.423521 13 H 1.097511 2.186542 2.837118 3.467131 4.288079 14 H 1.096734 2.180453 2.847640 4.102488 4.812933 6 7 8 9 10 6 H 0.000000 7 H 1.769243 0.000000 8 H 2.576169 3.093928 0.000000 9 H 3.061731 2.474570 1.751425 0.000000 10 H 2.677508 2.502447 3.004329 2.801914 0.000000 11 H 3.834752 3.474123 2.802180 2.303414 1.751478 12 H 4.288990 4.816400 3.654297 4.246682 2.515835 13 H 3.037786 4.118477 2.679082 3.835341 2.575003 14 H 4.116692 4.754142 2.499965 3.472897 3.094004 11 12 13 14 11 H 0.000000 12 H 2.483116 0.000000 13 H 3.061783 1.770238 0.000000 14 H 2.475836 1.771448 1.769144 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6607200 3.9007593 3.7922262 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6250114058 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002429 -0.001051 -0.006726 Rot= 1.000000 0.000064 0.000002 -0.000193 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452873330 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002285813 0.002691290 -0.003480785 2 6 -0.003212118 -0.004100700 0.003649910 3 6 0.000138979 0.004110088 0.004886103 4 6 0.000435345 -0.002702004 -0.004123735 5 1 0.000006057 0.000015755 0.000014706 6 1 0.000342296 0.000244623 -0.000116549 7 1 -0.000325032 -0.000251704 0.000117822 8 1 0.001743398 0.000834183 -0.000844301 9 1 -0.001610264 -0.001292300 0.000346248 10 1 -0.000801971 -0.000843271 -0.001759916 11 1 0.001019671 0.001295930 0.001286103 12 1 -0.000009564 -0.000015408 0.000005604 13 1 -0.000193099 -0.000242413 -0.000284298 14 1 0.000180489 0.000255931 0.000303087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886103 RMS 0.001881728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111821 RMS 0.001047722 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00307 0.01231 0.03667 0.04179 Eigenvalues --- 0.04315 0.05034 0.05217 0.05383 0.05534 Eigenvalues --- 0.07400 0.07753 0.10395 0.11730 0.12761 Eigenvalues --- 0.13180 0.14439 0.15564 0.15908 0.16691 Eigenvalues --- 0.20295 0.22374 0.28289 0.29035 0.30583 Eigenvalues --- 0.33228 0.33454 0.33544 0.33644 0.33786 Eigenvalues --- 0.33993 0.34269 0.34376 0.34587 0.34857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77535584D-04 EMin= 2.55496373D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01733745 RMS(Int)= 0.00029015 Iteration 2 RMS(Cart)= 0.00028784 RMS(Int)= 0.00008580 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008580 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89762 0.00009 0.00000 -0.00052 -0.00052 2.89710 R2 2.07179 0.00000 0.00000 0.00020 0.00020 2.07199 R3 2.07399 0.00013 0.00000 -0.00063 -0.00063 2.07337 R4 2.07253 -0.00018 0.00000 0.00004 0.00004 2.07257 R5 2.92747 0.00037 0.00000 0.00201 0.00201 2.92947 R6 2.07564 -0.00040 0.00000 0.00003 0.00003 2.07566 R7 2.07453 0.00036 0.00000 0.00005 0.00005 2.07458 R8 2.89781 0.00010 0.00000 -0.00020 -0.00020 2.89761 R9 2.07575 -0.00039 0.00000 0.00007 0.00007 2.07582 R10 2.07452 0.00036 0.00000 -0.00032 -0.00032 2.07420 R11 2.07180 0.00000 0.00000 -0.00011 -0.00011 2.07169 R12 2.07401 0.00015 0.00000 -0.00008 -0.00008 2.07393 R13 2.07251 -0.00018 0.00000 0.00018 0.00018 2.07269 A1 1.94749 0.00000 0.00000 -0.00020 -0.00020 1.94728 A2 1.94340 0.00071 0.00000 -0.00121 -0.00121 1.94219 A3 1.93574 -0.00070 0.00000 0.00055 0.00055 1.93629 A4 1.87780 -0.00023 0.00000 0.00113 0.00113 1.87893 A5 1.88064 0.00022 0.00000 -0.00081 -0.00081 1.87983 A6 1.87562 0.00000 0.00000 0.00060 0.00060 1.87622 A7 1.97938 0.00018 0.00000 0.00126 0.00108 1.98047 A8 1.93822 -0.00279 0.00000 -0.02698 -0.02694 1.91128 A9 1.86790 0.00263 0.00000 0.02640 0.02641 1.89430 A10 1.91086 0.00113 0.00000 0.00049 0.00031 1.91117 A11 1.91595 -0.00110 0.00000 0.00092 0.00071 1.91667 A12 1.84632 -0.00005 0.00000 -0.00153 -0.00132 1.84500 A13 1.97977 0.00017 0.00000 0.00083 0.00065 1.98042 A14 1.91118 0.00114 0.00000 0.00114 0.00095 1.91213 A15 1.91596 -0.00110 0.00000 0.00096 0.00076 1.91672 A16 1.93795 -0.00279 0.00000 -0.02741 -0.02737 1.91058 A17 1.86754 0.00264 0.00000 0.02624 0.02626 1.89379 A18 1.84618 -0.00006 0.00000 -0.00115 -0.00094 1.84524 A19 1.94732 0.00000 0.00000 0.00047 0.00047 1.94779 A20 1.94355 0.00072 0.00000 -0.00125 -0.00125 1.94230 A21 1.93580 -0.00070 0.00000 0.00083 0.00083 1.93663 A22 1.87767 -0.00024 0.00000 0.00067 0.00067 1.87834 A23 1.88056 0.00022 0.00000 -0.00032 -0.00032 1.88024 A24 1.87578 -0.00001 0.00000 -0.00040 -0.00040 1.87537 D1 -3.12258 0.00023 0.00000 0.01114 0.01115 -3.11144 D2 -0.96210 -0.00030 0.00000 -0.00826 -0.00815 -0.97025 D3 1.04513 -0.00032 0.00000 -0.00906 -0.00918 1.03595 D4 -1.02409 0.00043 0.00000 0.01162 0.01162 -1.01247 D5 1.13640 -0.00011 0.00000 -0.00779 -0.00767 1.12872 D6 -3.13956 -0.00012 0.00000 -0.00858 -0.00870 3.13492 D7 1.06373 0.00043 0.00000 0.01193 0.01194 1.07566 D8 -3.05898 -0.00011 0.00000 -0.00747 -0.00736 -3.06633 D9 -1.05175 -0.00012 0.00000 -0.00827 -0.00839 -1.06014 D10 1.88495 -0.00411 0.00000 0.00000 0.00000 1.88495 D11 -0.29057 -0.00145 0.00000 0.03447 0.03449 -0.25608 D12 -2.31018 -0.00141 0.00000 0.03467 0.03465 -2.27552 D13 -0.29039 -0.00146 0.00000 0.03407 0.03409 -0.25630 D14 -2.46591 0.00120 0.00000 0.06854 0.06858 -2.39733 D15 1.79766 0.00124 0.00000 0.06874 0.06874 1.86641 D16 -2.30998 -0.00141 0.00000 0.03512 0.03510 -2.27488 D17 1.79768 0.00125 0.00000 0.06959 0.06959 1.86727 D18 -0.22192 0.00129 0.00000 0.06978 0.06976 -0.15217 D19 -3.11987 0.00024 0.00000 0.01066 0.01066 -3.10921 D20 -1.02154 0.00043 0.00000 0.01098 0.01097 -1.01057 D21 1.06661 0.00043 0.00000 0.01019 0.01019 1.07680 D22 -0.95888 -0.00030 0.00000 -0.00856 -0.00844 -0.96732 D23 1.13945 -0.00011 0.00000 -0.00825 -0.00813 1.13132 D24 -3.05559 -0.00011 0.00000 -0.00903 -0.00891 -3.06450 D25 1.04784 -0.00032 0.00000 -0.00922 -0.00933 1.03851 D26 -3.13702 -0.00012 0.00000 -0.00890 -0.00902 3.13715 D27 -1.04887 -0.00012 0.00000 -0.00968 -0.00980 -1.05867 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.058581 0.001800 NO RMS Displacement 0.017346 0.001200 NO Predicted change in Energy=-2.453858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406463 -0.534951 0.039765 2 6 0 0.249091 0.290655 1.152850 3 6 0 1.601737 -0.290856 1.637975 4 6 0 2.815477 0.534761 1.194862 5 1 0 3.756063 0.079275 1.526050 6 1 0 2.857450 0.626453 0.102026 7 1 0 2.771917 1.549598 1.608660 8 1 0 1.709163 -1.322635 1.276673 9 1 0 1.606771 -0.357288 2.733571 10 1 0 0.396795 1.322286 0.805873 11 1 0 -0.450890 0.357915 1.995890 12 1 0 -1.344342 -0.080145 -0.300435 13 1 0 0.254719 -0.625156 -0.831156 14 1 0 -0.634678 -1.549913 0.387102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533080 0.000000 3 C 2.578124 1.550211 0.000000 4 C 3.586005 2.578312 1.533349 0.000000 5 H 4.462391 3.533103 2.188754 1.096291 0.000000 6 H 3.464948 2.832054 2.185729 1.097478 1.770523 7 H 4.112040 2.856107 2.181158 1.096822 1.771219 8 H 2.574152 2.179415 1.098474 2.163457 2.493460 9 H 3.367679 2.182156 1.097619 2.150430 2.503628 10 H 2.163671 1.098395 2.178649 2.573234 3.653548 11 H 2.150723 1.097823 2.182267 3.367800 4.242269 12 H 1.096450 2.188277 3.532877 4.462972 5.419926 13 H 1.097179 2.185182 2.832459 3.465205 4.279259 14 H 1.096756 2.180621 2.855076 4.111194 4.819758 6 7 8 9 10 6 H 0.000000 7 H 1.769027 0.000000 8 H 2.548981 3.080484 0.000000 9 H 3.075219 2.501840 1.750694 0.000000 10 H 2.652246 2.517408 2.989911 2.828609 0.000000 11 H 3.821512 3.457823 2.829726 2.299925 1.750635 12 H 4.279757 4.821233 3.654442 4.241588 2.494451 13 H 3.035057 4.125354 2.654210 3.821921 2.548054 14 H 4.124657 4.764877 2.517257 3.457219 3.080394 11 12 13 14 11 H 0.000000 12 H 2.502651 0.000000 13 H 3.075143 1.770790 0.000000 14 H 2.502356 1.771030 1.769281 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6603655 3.8985907 3.7904954 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6112946618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001520 -0.002341 0.004382 Rot= 1.000000 0.000121 0.000013 -0.000425 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453117779 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583052 0.000904378 -0.000980269 2 6 -0.001066175 -0.001470052 0.001205445 3 6 0.000177165 0.001568336 0.001476440 4 6 0.000050000 -0.000775917 -0.001407717 5 1 0.000020751 -0.000038547 0.000019114 6 1 0.000039283 -0.000019927 0.000003321 7 1 -0.000016961 -0.000038507 -0.000012192 8 1 0.000011292 0.000038839 -0.000030555 9 1 -0.000043136 -0.000042334 0.000047924 10 1 -0.000014617 -0.000053126 -0.000082123 11 1 0.000066042 0.000002081 -0.000035714 12 1 0.000074944 -0.000007636 -0.000034900 13 1 0.000041455 -0.000033087 -0.000127672 14 1 0.000076907 -0.000034500 -0.000041103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568336 RMS 0.000581290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502812 RMS 0.000322719 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-04 DEPred=-2.45D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.0363D+00 5.0587D-01 Trust test= 9.96D-01 RLast= 1.69D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00307 0.01248 0.03664 0.04179 Eigenvalues --- 0.04312 0.05034 0.05227 0.05389 0.05531 Eigenvalues --- 0.07413 0.07762 0.10336 0.11735 0.12759 Eigenvalues --- 0.13183 0.14407 0.15577 0.15827 0.16687 Eigenvalues --- 0.20246 0.22346 0.28300 0.29022 0.30588 Eigenvalues --- 0.33228 0.33451 0.33543 0.33662 0.33783 Eigenvalues --- 0.33985 0.34254 0.34373 0.34582 0.34857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64855670D-07 EMin= 2.55248130D-03 Quartic linear search produced a step of 0.02519. Iteration 1 RMS(Cart)= 0.00165297 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89710 0.00007 -0.00001 0.00028 0.00026 2.89736 R2 2.07199 -0.00005 0.00001 -0.00015 -0.00014 2.07185 R3 2.07337 0.00013 -0.00002 0.00038 0.00036 2.07373 R4 2.07257 0.00000 0.00000 0.00001 0.00001 2.07257 R5 2.92947 -0.00001 0.00005 -0.00003 0.00002 2.92949 R6 2.07566 -0.00003 0.00000 -0.00006 -0.00006 2.07561 R7 2.07458 -0.00007 0.00000 -0.00024 -0.00024 2.07435 R8 2.89761 0.00001 -0.00001 0.00001 0.00000 2.89761 R9 2.07582 -0.00002 0.00000 -0.00003 -0.00003 2.07578 R10 2.07420 0.00005 -0.00001 0.00012 0.00011 2.07431 R11 2.07169 0.00004 0.00000 0.00014 0.00014 2.07183 R12 2.07393 0.00000 0.00000 -0.00004 -0.00005 2.07389 R13 2.07269 -0.00004 0.00000 -0.00013 -0.00012 2.07257 A1 1.94728 0.00001 -0.00001 0.00016 0.00015 1.94744 A2 1.94219 0.00005 -0.00003 0.00000 -0.00003 1.94216 A3 1.93629 0.00002 0.00001 0.00034 0.00035 1.93664 A4 1.87893 -0.00005 0.00003 -0.00054 -0.00051 1.87842 A5 1.87983 0.00003 -0.00002 0.00057 0.00055 1.88038 A6 1.87622 -0.00006 0.00002 -0.00057 -0.00056 1.87566 A7 1.98047 -0.00003 0.00003 -0.00019 -0.00016 1.98030 A8 1.91128 -0.00064 -0.00068 -0.00032 -0.00099 1.91029 A9 1.89430 0.00063 0.00067 -0.00008 0.00058 1.89489 A10 1.91117 0.00008 0.00001 0.00020 0.00020 1.91137 A11 1.91667 -0.00004 0.00002 0.00003 0.00004 1.91671 A12 1.84500 0.00001 -0.00003 0.00040 0.00037 1.84537 A13 1.98042 0.00003 0.00002 0.00023 0.00024 1.98066 A14 1.91213 0.00002 0.00002 -0.00028 -0.00026 1.91187 A15 1.91672 -0.00005 0.00002 -0.00003 -0.00002 1.91670 A16 1.91058 -0.00062 -0.00069 0.00004 -0.00065 1.90994 A17 1.89379 0.00062 0.00066 0.00004 0.00070 1.89450 A18 1.84524 0.00000 -0.00002 -0.00001 -0.00003 1.84521 A19 1.94779 -0.00005 0.00001 -0.00047 -0.00046 1.94732 A20 1.94230 0.00004 -0.00003 0.00019 0.00016 1.94247 A21 1.93663 -0.00002 0.00002 0.00008 0.00010 1.93673 A22 1.87834 -0.00001 0.00002 -0.00019 -0.00017 1.87817 A23 1.88024 0.00003 -0.00001 0.00014 0.00013 1.88037 A24 1.87537 0.00001 -0.00001 0.00027 0.00026 1.87563 D1 -3.11144 0.00028 0.00028 -0.00271 -0.00243 -3.11386 D2 -0.97025 -0.00012 -0.00021 -0.00281 -0.00301 -0.97326 D3 1.03595 -0.00011 -0.00023 -0.00255 -0.00279 1.03316 D4 -1.01247 0.00025 0.00029 -0.00328 -0.00299 -1.01545 D5 1.12872 -0.00015 -0.00019 -0.00339 -0.00358 1.12515 D6 3.13492 -0.00013 -0.00022 -0.00313 -0.00335 3.13157 D7 1.07566 0.00023 0.00030 -0.00377 -0.00347 1.07219 D8 -3.06633 -0.00017 -0.00019 -0.00388 -0.00406 -3.07039 D9 -1.06014 -0.00016 -0.00021 -0.00362 -0.00383 -1.06397 D10 1.88495 -0.00150 0.00000 0.00000 0.00000 1.88495 D11 -0.25608 -0.00073 0.00087 0.00000 0.00087 -0.25522 D12 -2.27552 -0.00072 0.00087 0.00019 0.00106 -2.27446 D13 -0.25630 -0.00071 0.00086 0.00039 0.00125 -0.25505 D14 -2.39733 0.00006 0.00173 0.00039 0.00212 -2.39522 D15 1.86641 0.00007 0.00173 0.00058 0.00231 1.86872 D16 -2.27488 -0.00074 0.00088 -0.00022 0.00067 -2.27421 D17 1.86727 0.00003 0.00175 -0.00022 0.00153 1.86881 D18 -0.15217 0.00004 0.00176 -0.00003 0.00173 -0.15044 D19 -3.10921 0.00027 0.00027 -0.00245 -0.00218 -3.11139 D20 -1.01057 0.00025 0.00028 -0.00287 -0.00260 -1.01317 D21 1.07680 0.00028 0.00026 -0.00236 -0.00210 1.07470 D22 -0.96732 -0.00015 -0.00021 -0.00262 -0.00283 -0.97015 D23 1.13132 -0.00016 -0.00020 -0.00305 -0.00325 1.12807 D24 -3.06450 -0.00014 -0.00022 -0.00253 -0.00275 -3.06725 D25 1.03851 -0.00013 -0.00024 -0.00259 -0.00283 1.03568 D26 3.13715 -0.00015 -0.00023 -0.00302 -0.00325 3.13390 D27 -1.05867 -0.00013 -0.00025 -0.00250 -0.00275 -1.06142 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005309 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-5.724365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406729 -0.534759 0.040059 2 6 0 0.248944 0.291003 1.153149 3 6 0 1.601599 -0.290672 1.638084 4 6 0 2.815598 0.534573 1.194976 5 1 0 3.755743 0.079539 1.528272 6 1 0 2.859196 0.624156 0.102054 7 1 0 2.771374 1.550039 1.606985 8 1 0 1.708995 -1.322123 1.275892 9 1 0 1.606347 -0.358119 2.733677 10 1 0 0.396737 1.322168 0.804924 11 1 0 -0.450634 0.358982 1.996303 12 1 0 -1.345823 -0.081434 -0.298517 13 1 0 0.253333 -0.622483 -0.832205 14 1 0 -0.631868 -1.550870 0.386053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533219 0.000000 3 C 2.578109 1.550221 0.000000 4 C 3.586181 2.578525 1.533351 0.000000 5 H 4.462993 3.533139 2.188481 1.096364 0.000000 6 H 3.466005 2.833586 2.185829 1.097454 1.770452 7 H 4.111201 2.855485 2.181182 1.096758 1.771312 8 H 2.573619 2.179218 1.098457 2.162970 2.493497 9 H 3.367381 2.182194 1.097678 2.150997 2.502888 10 H 2.163042 1.098365 2.178784 2.573583 3.653803 11 H 2.151184 1.097697 2.182209 3.367674 4.241550 12 H 1.096374 2.188453 3.532917 4.464013 5.421166 13 H 1.097370 2.185430 2.833769 3.466041 4.281537 14 H 1.096759 2.181000 2.853779 4.109556 4.818093 6 7 8 9 10 6 H 0.000000 7 H 1.769121 0.000000 8 H 2.547324 3.080192 0.000000 9 H 3.075701 2.503555 1.750708 0.000000 10 H 2.654232 2.516769 2.989332 2.829595 0.000000 11 H 3.822757 3.457097 2.830036 2.299810 1.750757 12 H 4.282581 4.821198 3.653763 4.240998 2.494834 13 H 3.036029 4.124321 2.655658 3.823094 2.546060 14 H 4.122975 4.763230 2.514712 3.455951 3.080231 11 12 13 14 11 H 0.000000 12 H 2.502304 0.000000 13 H 3.075597 1.770552 0.000000 14 H 2.504653 1.771329 1.769077 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6593218 3.8983622 3.7902378 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6083974701 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000171 0.000240 0.000282 Rot= 1.000000 0.000014 -0.000014 0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453118372 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722912 0.000855595 -0.001053145 2 6 -0.001011527 -0.001514681 0.000993164 3 6 0.000154378 0.001525071 0.001407539 4 6 0.000094191 -0.000844932 -0.001306544 5 1 0.000000232 0.000002959 0.000000546 6 1 0.000003675 -0.000001454 -0.000002215 7 1 -0.000000907 -0.000001045 -0.000000473 8 1 -0.000000971 0.000006018 0.000001365 9 1 -0.000002366 0.000005878 0.000003743 10 1 -0.000003299 -0.000006915 -0.000008287 11 1 0.000001914 -0.000007232 -0.000007175 12 1 0.000014485 -0.000005584 -0.000009228 13 1 0.000013658 -0.000008371 -0.000014936 14 1 0.000013625 -0.000005308 -0.000004355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525071 RMS 0.000565468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431987 RMS 0.000305820 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.92D-07 DEPred=-5.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.38D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00267 0.00307 0.01243 0.03662 0.04181 Eigenvalues --- 0.04277 0.04909 0.05146 0.05383 0.05519 Eigenvalues --- 0.07413 0.07734 0.10352 0.11709 0.12768 Eigenvalues --- 0.13164 0.14420 0.15570 0.15827 0.16678 Eigenvalues --- 0.20240 0.22301 0.28282 0.29031 0.30598 Eigenvalues --- 0.33177 0.33456 0.33468 0.33553 0.33723 Eigenvalues --- 0.33923 0.34107 0.34375 0.34584 0.34856 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.92246091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03460 -0.03460 Iteration 1 RMS(Cart)= 0.00013999 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 0.00000 0.00001 0.00000 0.00001 2.89737 R2 2.07185 -0.00001 0.00000 -0.00002 -0.00003 2.07182 R3 2.07373 0.00002 0.00001 0.00005 0.00006 2.07379 R4 2.07257 0.00000 0.00000 -0.00001 -0.00001 2.07257 R5 2.92949 0.00000 0.00000 0.00000 0.00000 2.92950 R6 2.07561 0.00000 0.00000 -0.00001 -0.00002 2.07559 R7 2.07435 -0.00001 -0.00001 -0.00001 -0.00002 2.07432 R8 2.89761 0.00000 0.00000 0.00000 0.00000 2.89761 R9 2.07578 0.00000 0.00000 -0.00001 -0.00001 2.07577 R10 2.07431 0.00000 0.00000 0.00000 0.00001 2.07432 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.07389 0.00000 0.00000 0.00001 0.00001 2.07390 R13 2.07257 0.00000 0.00000 -0.00001 -0.00002 2.07256 A1 1.94744 0.00000 0.00001 0.00006 0.00007 1.94751 A2 1.94216 0.00000 0.00000 -0.00005 -0.00005 1.94211 A3 1.93664 0.00000 0.00001 0.00001 0.00003 1.93666 A4 1.87842 0.00000 -0.00002 -0.00005 -0.00007 1.87835 A5 1.88038 0.00000 0.00002 0.00010 0.00011 1.88050 A6 1.87566 0.00000 -0.00002 -0.00007 -0.00009 1.87558 A7 1.98030 0.00000 -0.00001 -0.00007 -0.00008 1.98022 A8 1.91029 -0.00057 -0.00003 0.00000 -0.00003 1.91026 A9 1.89489 0.00057 0.00002 -0.00002 0.00000 1.89489 A10 1.91137 0.00002 0.00001 0.00005 0.00005 1.91143 A11 1.91671 -0.00002 0.00000 -0.00001 -0.00001 1.91670 A12 1.84537 0.00000 0.00001 0.00006 0.00007 1.84545 A13 1.98066 0.00001 0.00001 0.00001 0.00002 1.98068 A14 1.91187 0.00001 -0.00001 -0.00004 -0.00005 1.91182 A15 1.91670 -0.00002 0.00000 0.00002 0.00002 1.91672 A16 1.90994 -0.00057 -0.00002 0.00001 -0.00002 1.90992 A17 1.89450 0.00057 0.00002 -0.00001 0.00001 1.89451 A18 1.84521 0.00000 0.00000 0.00002 0.00002 1.84523 A19 1.94732 0.00000 -0.00002 0.00000 -0.00002 1.94730 A20 1.94247 0.00000 0.00001 0.00000 0.00001 1.94247 A21 1.93673 0.00000 0.00000 0.00003 0.00003 1.93676 A22 1.87817 0.00000 -0.00001 -0.00004 -0.00005 1.87812 A23 1.88037 0.00000 0.00000 0.00000 0.00001 1.88037 A24 1.87563 0.00000 0.00001 0.00002 0.00003 1.87566 D1 -3.11386 0.00027 -0.00008 0.00019 0.00010 -3.11376 D2 -0.97326 -0.00013 -0.00010 0.00020 0.00009 -0.97317 D3 1.03316 -0.00012 -0.00010 0.00026 0.00017 1.03333 D4 -1.01545 0.00026 -0.00010 0.00013 0.00002 -1.01543 D5 1.12515 -0.00013 -0.00012 0.00014 0.00002 1.12516 D6 3.13157 -0.00013 -0.00012 0.00020 0.00009 3.13166 D7 1.07219 0.00026 -0.00012 0.00002 -0.00010 1.07209 D8 -3.07039 -0.00014 -0.00014 0.00003 -0.00011 -3.07051 D9 -1.06397 -0.00013 -0.00013 0.00009 -0.00004 -1.06401 D10 1.88495 -0.00143 0.00000 0.00000 0.00000 1.88495 D11 -0.25522 -0.00071 0.00003 0.00002 0.00005 -0.25517 D12 -2.27446 -0.00070 0.00004 0.00000 0.00004 -2.27442 D13 -0.25505 -0.00070 0.00004 0.00001 0.00006 -0.25499 D14 -2.39522 0.00002 0.00007 0.00003 0.00010 -2.39511 D15 1.86872 0.00002 0.00008 0.00001 0.00009 1.86881 D16 -2.27421 -0.00071 0.00002 -0.00008 -0.00006 -2.27427 D17 1.86881 0.00002 0.00005 -0.00007 -0.00001 1.86880 D18 -0.15044 0.00002 0.00006 -0.00008 -0.00002 -0.15046 D19 -3.11139 0.00027 -0.00008 0.00037 0.00030 -3.11109 D20 -1.01317 0.00026 -0.00009 0.00032 0.00023 -1.01294 D21 1.07470 0.00027 -0.00007 0.00036 0.00028 1.07498 D22 -0.97015 -0.00013 -0.00010 0.00033 0.00023 -0.96992 D23 1.12807 -0.00014 -0.00011 0.00027 0.00016 1.12823 D24 -3.06725 -0.00013 -0.00010 0.00031 0.00022 -3.06704 D25 1.03568 -0.00013 -0.00010 0.00035 0.00026 1.03594 D26 3.13390 -0.00013 -0.00011 0.00030 0.00018 3.13409 D27 -1.06142 -0.00013 -0.00010 0.00034 0.00024 -1.06118 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-3.873608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5502 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.58 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2777 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9613 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6255 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.738 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.463 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4514 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 108.569 -DE/DX = 0.0006 ! ! A10 A(3,2,10) 109.5135 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.8192 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7319 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4837 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.542 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.8191 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4313 -DE/DX = -0.0006 ! ! A17 A(4,3,9) 108.5466 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 105.7227 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5734 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2951 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9666 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6113 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7373 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4656 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.4111 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -55.7637 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 59.196 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -58.1812 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 64.4662 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 179.4259 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 61.432 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -175.9206 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -60.9609 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 107.9998 -DE/DX = -0.0014 ! ! D11 D(1,2,3,8) -14.6228 -DE/DX = -0.0007 ! ! D12 D(1,2,3,9) -130.3171 -DE/DX = -0.0007 ! ! D13 D(10,2,3,4) -14.6132 -DE/DX = -0.0007 ! ! D14 D(10,2,3,8) -137.2358 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 107.0698 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -130.3026 -DE/DX = -0.0007 ! ! D17 D(11,2,3,8) 107.0748 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -8.6195 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.2693 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.0501 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 61.5756 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -55.5856 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 64.6336 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -175.7407 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 59.3402 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 179.5594 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -60.8149 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934456 RMS(Int)= 0.00636825 Iteration 2 RMS(Cart)= 0.00005576 RMS(Int)= 0.00636816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636816 Iteration 1 RMS(Cart)= 0.00612992 RMS(Int)= 0.00418631 Iteration 2 RMS(Cart)= 0.00402426 RMS(Int)= 0.00463385 Iteration 3 RMS(Cart)= 0.00264320 RMS(Int)= 0.00532618 Iteration 4 RMS(Cart)= 0.00173668 RMS(Int)= 0.00589577 Iteration 5 RMS(Cart)= 0.00114132 RMS(Int)= 0.00630601 Iteration 6 RMS(Cart)= 0.00075017 RMS(Int)= 0.00658816 Iteration 7 RMS(Cart)= 0.00049312 RMS(Int)= 0.00677834 Iteration 8 RMS(Cart)= 0.00032418 RMS(Int)= 0.00690522 Iteration 9 RMS(Cart)= 0.00021312 RMS(Int)= 0.00698939 Iteration 10 RMS(Cart)= 0.00014011 RMS(Int)= 0.00704504 Iteration 11 RMS(Cart)= 0.00009212 RMS(Int)= 0.00708176 Iteration 12 RMS(Cart)= 0.00006056 RMS(Int)= 0.00710596 Iteration 13 RMS(Cart)= 0.00003982 RMS(Int)= 0.00712189 Iteration 14 RMS(Cart)= 0.00002618 RMS(Int)= 0.00713238 Iteration 15 RMS(Cart)= 0.00001721 RMS(Int)= 0.00713928 Iteration 16 RMS(Cart)= 0.00001132 RMS(Int)= 0.00714382 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00714680 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00714877 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00715006 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00715090 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715146 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00715183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423610 -0.543891 0.046193 2 6 0 0.259574 0.297269 1.130922 3 6 0 1.607449 -0.296821 1.614134 4 6 0 2.824767 0.543687 1.210397 5 1 0 3.761240 0.086274 1.550718 6 1 0 2.887349 0.656710 0.120530 7 1 0 2.767885 1.549933 1.643008 8 1 0 1.705379 -1.328082 1.248741 9 1 0 1.612580 -0.367336 2.709536 10 1 0 0.416603 1.328227 0.786153 11 1 0 -0.440156 0.368259 1.973686 12 1 0 -1.364434 -0.088404 -0.284548 13 1 0 0.219864 -0.654910 -0.835845 14 1 0 -0.651678 -1.550915 0.416080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533274 0.000000 3 C 2.577729 1.550227 0.000000 4 C 3.618032 2.578227 1.533401 0.000000 5 H 4.491511 3.533045 2.188515 1.096370 0.000000 6 H 3.522700 2.838184 2.185913 1.097498 1.770457 7 H 4.137579 2.850091 2.181271 1.096776 1.771319 8 H 2.567815 2.178531 1.098454 2.181289 2.513595 9 H 3.357178 2.182739 1.097682 2.132318 2.483015 10 H 2.181358 1.098361 2.178175 2.568022 3.648781 11 H 2.132492 1.097686 2.182727 3.357544 4.232038 12 H 1.096361 2.188538 3.532778 4.492639 5.447132 13 H 1.097440 2.185496 2.838312 3.522678 4.334326 14 H 1.096782 2.181093 2.848112 4.135695 4.841656 6 7 8 9 10 6 H 0.000000 7 H 1.769197 0.000000 8 H 2.570858 3.093111 0.000000 9 H 3.062133 2.479543 1.750876 0.000000 10 H 2.645482 2.512345 2.988462 2.829258 0.000000 11 H 3.819644 3.434709 2.829565 2.301369 1.750945 12 H 4.335544 4.845171 3.648496 4.231425 2.515022 13 H 3.122575 4.183116 2.646774 3.819959 2.569517 14 H 4.181587 4.776403 2.509720 3.433317 3.093160 11 12 13 14 11 H 0.000000 12 H 2.482429 0.000000 13 H 3.062020 1.770553 0.000000 14 H 2.480748 1.771395 1.769103 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0630405 3.8434557 3.7700497 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5192401148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002437 -0.000901 -0.006843 Rot= 1.000000 0.000068 0.000000 -0.000166 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452644804 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002103183 0.002352474 -0.003261053 2 6 -0.002923055 -0.003527314 0.003518424 3 6 0.000011101 0.003544888 0.004594779 4 6 0.000433897 -0.002367606 -0.003847704 5 1 0.000000673 0.000018143 0.000015960 6 1 0.000339899 0.000244124 -0.000094988 7 1 -0.000327391 -0.000248450 0.000106653 8 1 0.001747613 0.000867216 -0.000819881 9 1 -0.001618828 -0.001309125 0.000284498 10 1 -0.000823051 -0.000875880 -0.001748126 11 1 0.001065634 0.001309814 0.001240012 12 1 -0.000004408 -0.000018569 0.000007289 13 1 -0.000195408 -0.000244093 -0.000293898 14 1 0.000190143 0.000254379 0.000298035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594779 RMS 0.001737245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003733811 RMS 0.000981026 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00306 0.01245 0.03664 0.04181 Eigenvalues --- 0.04280 0.04910 0.05146 0.05384 0.05518 Eigenvalues --- 0.07404 0.07730 0.10345 0.11710 0.12769 Eigenvalues --- 0.13160 0.14454 0.15560 0.15827 0.16680 Eigenvalues --- 0.20272 0.22323 0.28278 0.29042 0.30591 Eigenvalues --- 0.33176 0.33456 0.33468 0.33552 0.33724 Eigenvalues --- 0.33923 0.34107 0.34376 0.34588 0.34857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.78785157D-04 EMin= 2.67314596D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01716934 RMS(Int)= 0.00028907 Iteration 2 RMS(Cart)= 0.00028479 RMS(Int)= 0.00008532 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008532 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89747 0.00007 0.00000 -0.00028 -0.00028 2.89718 R2 2.07182 0.00000 0.00000 -0.00025 -0.00025 2.07158 R3 2.07386 0.00014 0.00000 0.00039 0.00039 2.07425 R4 2.07262 -0.00018 0.00000 -0.00006 -0.00006 2.07256 R5 2.92951 0.00031 0.00000 0.00187 0.00187 2.93138 R6 2.07560 -0.00039 0.00000 -0.00017 -0.00017 2.07544 R7 2.07433 0.00036 0.00000 -0.00031 -0.00031 2.07401 R8 2.89771 0.00007 0.00000 -0.00031 -0.00031 2.89740 R9 2.07578 -0.00038 0.00000 -0.00010 -0.00010 2.07568 R10 2.07432 0.00036 0.00000 -0.00012 -0.00012 2.07420 R11 2.07184 0.00000 0.00000 0.00003 0.00003 2.07187 R12 2.07397 0.00014 0.00000 0.00001 0.00001 2.07398 R13 2.07261 -0.00017 0.00000 -0.00009 -0.00009 2.07251 A1 1.94750 0.00000 0.00000 0.00067 0.00067 1.94817 A2 1.94211 0.00071 0.00000 -0.00165 -0.00165 1.94047 A3 1.93668 -0.00071 0.00000 0.00088 0.00088 1.93756 A4 1.87835 -0.00023 0.00000 -0.00003 -0.00003 1.87832 A5 1.88047 0.00022 0.00000 0.00087 0.00087 1.88134 A6 1.87559 0.00000 0.00000 -0.00074 -0.00074 1.87485 A7 1.97979 0.00014 0.00000 -0.00001 -0.00018 1.97961 A8 1.93539 -0.00263 0.00000 -0.02735 -0.02731 1.90808 A9 1.86984 0.00250 0.00000 0.02610 0.02612 1.89596 A10 1.91054 0.00113 0.00000 0.00148 0.00128 1.91182 A11 1.91742 -0.00110 0.00000 0.00047 0.00029 1.91771 A12 1.84567 -0.00005 0.00000 -0.00007 0.00013 1.84581 A13 1.98026 0.00014 0.00000 0.00094 0.00076 1.98102 A14 1.91093 0.00113 0.00000 0.00058 0.00039 1.91133 A15 1.91744 -0.00110 0.00000 0.00091 0.00071 1.91815 A16 1.93504 -0.00263 0.00000 -0.02736 -0.02732 1.90772 A17 1.86947 0.00250 0.00000 0.02615 0.02616 1.89563 A18 1.84546 -0.00005 0.00000 -0.00068 -0.00047 1.84499 A19 1.94730 0.00000 0.00000 -0.00001 -0.00001 1.94729 A20 1.94248 0.00071 0.00000 -0.00101 -0.00101 1.94147 A21 1.93677 -0.00069 0.00000 0.00111 0.00111 1.93789 A22 1.87812 -0.00023 0.00000 -0.00006 -0.00006 1.87806 A23 1.88035 0.00022 0.00000 -0.00016 -0.00016 1.88019 A24 1.87567 -0.00001 0.00000 0.00012 0.00012 1.87579 D1 -3.12535 0.00016 0.00000 0.01011 0.01010 -3.11524 D2 -0.96717 -0.00028 0.00000 -0.00912 -0.00900 -0.97617 D3 1.03893 -0.00028 0.00000 -0.00864 -0.00875 1.03018 D4 -1.02702 0.00036 0.00000 0.00940 0.00939 -1.01763 D5 1.13116 -0.00008 0.00000 -0.00984 -0.00972 1.12144 D6 3.13725 -0.00009 0.00000 -0.00935 -0.00946 3.12779 D7 1.06052 0.00036 0.00000 0.00796 0.00795 1.06847 D8 -3.06448 -0.00008 0.00000 -0.01128 -0.01116 -3.07564 D9 -1.05839 -0.00009 0.00000 -0.01079 -0.01090 -1.06929 D10 1.94778 -0.00373 0.00000 0.00000 0.00000 1.94778 D11 -0.22409 -0.00126 0.00000 0.03471 0.03473 -0.18936 D12 -2.24352 -0.00123 0.00000 0.03468 0.03466 -2.20886 D13 -0.22391 -0.00126 0.00000 0.03468 0.03470 -0.18922 D14 -2.39579 0.00122 0.00000 0.06939 0.06943 -2.32636 D15 1.86796 0.00125 0.00000 0.06936 0.06936 1.93733 D16 -2.24337 -0.00123 0.00000 0.03365 0.03364 -2.20973 D17 1.86794 0.00125 0.00000 0.06836 0.06836 1.93631 D18 -0.15149 0.00128 0.00000 0.06833 0.06830 -0.08319 D19 -3.12268 0.00017 0.00000 0.01207 0.01207 -3.11062 D20 -1.02454 0.00036 0.00000 0.01130 0.01129 -1.01324 D21 1.06341 0.00036 0.00000 0.01153 0.01152 1.07493 D22 -0.96392 -0.00027 0.00000 -0.00768 -0.00756 -0.97148 D23 1.13423 -0.00008 0.00000 -0.00845 -0.00833 1.12589 D24 -3.06101 -0.00008 0.00000 -0.00822 -0.00810 -3.06911 D25 1.04153 -0.00028 0.00000 -0.00788 -0.00800 1.03353 D26 3.13968 -0.00009 0.00000 -0.00866 -0.00877 3.13091 D27 -1.05556 -0.00009 0.00000 -0.00843 -0.00854 -1.06410 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.058524 0.001800 NO RMS Displacement 0.017177 0.001200 NO Predicted change in Energy=-2.462447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424802 -0.546986 0.051017 2 6 0 0.256660 0.296570 1.134758 3 6 0 1.606537 -0.294948 1.618716 4 6 0 2.822839 0.546563 1.214628 5 1 0 3.760527 0.084365 1.545044 6 1 0 2.878286 0.667663 0.125236 7 1 0 2.771498 1.549550 1.655298 8 1 0 1.722840 -1.313733 1.224965 9 1 0 1.599097 -0.397712 2.711489 10 1 0 0.416666 1.314857 0.755688 11 1 0 -0.431480 0.399229 1.983565 12 1 0 -1.361395 -0.089103 -0.287889 13 1 0 0.224072 -0.664648 -0.826451 14 1 0 -0.658535 -1.551665 0.423641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533124 0.000000 3 C 2.578282 1.551219 0.000000 4 C 3.618979 2.579565 1.533238 0.000000 5 H 4.488619 3.534183 2.188373 1.096385 0.000000 6 H 3.520123 2.833685 2.185050 1.097504 1.770435 7 H 4.145541 2.857504 2.181890 1.096727 1.771187 8 H 2.564843 2.179656 1.098403 2.161204 2.491846 9 H 3.346125 2.184089 1.097620 2.151695 2.502953 10 H 2.161270 1.098273 2.179927 2.567210 3.649465 11 H 2.151769 1.097520 2.183693 3.347173 4.226626 12 H 1.096230 2.188782 3.533573 4.491040 5.442777 13 H 1.097648 2.184340 2.833148 3.519464 4.323369 14 H 1.096750 2.181568 2.852734 4.141036 4.843784 6 7 8 9 10 6 H 0.000000 7 H 1.769243 0.000000 8 H 2.543695 3.079490 0.000000 9 H 3.075720 2.506370 1.750474 0.000000 10 H 2.622194 2.531721 2.972506 2.855904 0.000000 11 H 3.805259 3.419074 2.854962 2.299615 1.750831 12 H 4.326461 4.852006 3.647047 4.225638 2.494325 13 H 3.118591 4.189407 2.622198 3.805123 2.541396 14 H 4.186115 4.785356 2.523822 3.415077 3.079490 11 12 13 14 11 H 0.000000 12 H 2.502541 0.000000 13 H 3.075349 1.770595 0.000000 14 H 2.508167 1.771828 1.768763 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0544901 3.8430373 3.7698463 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5134425902 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001900 -0.001879 0.004824 Rot= 1.000000 0.000203 0.000008 -0.000343 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452892103 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000876258 0.000584677 -0.001124621 2 6 -0.000767746 -0.001372632 0.000840949 3 6 0.000054879 0.001301533 0.001124477 4 6 0.000156613 -0.000682193 -0.001133341 5 1 -0.000004218 0.000016439 0.000053152 6 1 -0.000021215 0.000012286 0.000049505 7 1 -0.000025320 0.000051755 -0.000009213 8 1 0.000039230 -0.000015187 -0.000026354 9 1 -0.000074132 -0.000071823 -0.000010052 10 1 0.000034008 0.000017260 -0.000010494 11 1 0.000014696 0.000134569 0.000056566 12 1 -0.000108146 -0.000008100 0.000049375 13 1 -0.000091728 0.000031453 0.000110172 14 1 -0.000083180 -0.000000038 0.000029881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372632 RMS 0.000497145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116746 RMS 0.000242372 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.46D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.0363D+00 5.0412D-01 Trust test= 1.00D+00 RLast= 1.68D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00307 0.01251 0.03662 0.04181 Eigenvalues --- 0.04277 0.04904 0.05136 0.05391 0.05519 Eigenvalues --- 0.07401 0.07733 0.10281 0.11701 0.12767 Eigenvalues --- 0.13168 0.14421 0.15562 0.15828 0.16681 Eigenvalues --- 0.20250 0.22303 0.28292 0.29030 0.30598 Eigenvalues --- 0.33184 0.33449 0.33470 0.33550 0.33736 Eigenvalues --- 0.33936 0.34116 0.34374 0.34583 0.34856 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82601451D-06 EMin= 2.66813212D-03 Quartic linear search produced a step of 0.03443. Iteration 1 RMS(Cart)= 0.00246354 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89718 0.00005 -0.00001 0.00008 0.00007 2.89726 R2 2.07158 0.00008 -0.00001 0.00027 0.00026 2.07184 R3 2.07425 -0.00015 0.00001 -0.00054 -0.00053 2.07373 R4 2.07256 0.00003 0.00000 0.00012 0.00012 2.07267 R5 2.93138 -0.00010 0.00006 -0.00043 -0.00037 2.93101 R6 2.07544 0.00002 -0.00001 0.00017 0.00016 2.07560 R7 2.07401 0.00005 -0.00001 0.00013 0.00012 2.07413 R8 2.89740 0.00003 -0.00001 0.00008 0.00007 2.89747 R9 2.07568 0.00003 0.00000 0.00018 0.00017 2.07585 R10 2.07420 0.00000 0.00000 -0.00006 -0.00007 2.07413 R11 2.07187 0.00001 0.00000 0.00000 0.00000 2.07187 R12 2.07398 -0.00005 0.00000 -0.00018 -0.00018 2.07380 R13 2.07251 0.00004 0.00000 0.00017 0.00017 2.07268 A1 1.94817 -0.00004 0.00002 -0.00070 -0.00067 1.94750 A2 1.94047 0.00003 -0.00006 0.00044 0.00038 1.94085 A3 1.93756 0.00000 0.00003 0.00010 0.00013 1.93769 A4 1.87832 0.00003 0.00000 0.00051 0.00051 1.87883 A5 1.88134 -0.00004 0.00003 -0.00105 -0.00102 1.88033 A6 1.87485 0.00003 -0.00003 0.00071 0.00068 1.87553 A7 1.97961 0.00012 -0.00001 0.00106 0.00105 1.98066 A8 1.90808 -0.00046 -0.00094 0.00007 -0.00087 1.90721 A9 1.89596 0.00046 0.00090 0.00027 0.00117 1.89713 A10 1.91182 -0.00005 0.00004 -0.00095 -0.00091 1.91091 A11 1.91771 -0.00006 0.00001 0.00022 0.00022 1.91793 A12 1.84581 -0.00001 0.00000 -0.00079 -0.00078 1.84503 A13 1.98102 -0.00001 0.00003 -0.00001 0.00001 1.98103 A14 1.91133 0.00005 0.00001 0.00022 0.00023 1.91156 A15 1.91815 -0.00006 0.00002 -0.00031 -0.00029 1.91786 A16 1.90772 -0.00046 -0.00094 0.00009 -0.00085 1.90688 A17 1.89563 0.00050 0.00090 0.00024 0.00114 1.89677 A18 1.84499 -0.00002 -0.00002 -0.00026 -0.00027 1.84473 A19 1.94729 -0.00001 0.00000 0.00005 0.00005 1.94734 A20 1.94147 -0.00001 -0.00003 -0.00019 -0.00022 1.94125 A21 1.93789 -0.00001 0.00004 -0.00004 0.00000 1.93788 A22 1.87806 0.00003 0.00000 0.00048 0.00048 1.87854 A23 1.88019 0.00000 -0.00001 -0.00008 -0.00008 1.88010 A24 1.87579 -0.00001 0.00000 -0.00022 -0.00021 1.87558 D1 -3.11524 0.00018 0.00035 -0.00265 -0.00230 -3.11755 D2 -0.97617 -0.00015 -0.00031 -0.00309 -0.00340 -0.97957 D3 1.03018 -0.00016 -0.00030 -0.00384 -0.00415 1.02603 D4 -1.01763 0.00020 0.00032 -0.00217 -0.00185 -1.01948 D5 1.12144 -0.00012 -0.00033 -0.00262 -0.00295 1.11850 D6 3.12779 -0.00013 -0.00033 -0.00337 -0.00370 3.12410 D7 1.06847 0.00026 0.00027 -0.00092 -0.00065 1.06782 D8 -3.07564 -0.00006 -0.00038 -0.00136 -0.00174 -3.07739 D9 -1.06929 -0.00008 -0.00038 -0.00211 -0.00249 -1.07179 D10 1.94778 -0.00112 0.00000 0.00000 0.00000 1.94778 D11 -0.18936 -0.00055 0.00120 -0.00028 0.00092 -0.18845 D12 -2.20886 -0.00052 0.00119 0.00008 0.00127 -2.20759 D13 -0.18922 -0.00056 0.00119 -0.00012 0.00107 -0.18814 D14 -2.32636 0.00000 0.00239 -0.00040 0.00199 -2.32438 D15 1.93733 0.00003 0.00239 -0.00005 0.00234 1.93967 D16 -2.20973 -0.00049 0.00116 0.00125 0.00240 -2.20733 D17 1.93631 0.00008 0.00235 0.00097 0.00332 1.93963 D18 -0.08319 0.00011 0.00235 0.00132 0.00367 -0.07951 D19 -3.11062 0.00016 0.00042 -0.00549 -0.00508 -3.11569 D20 -1.01324 0.00019 0.00039 -0.00497 -0.00458 -1.01783 D21 1.07493 0.00017 0.00040 -0.00540 -0.00500 1.06993 D22 -0.97148 -0.00012 -0.00026 -0.00514 -0.00540 -0.97687 D23 1.12589 -0.00009 -0.00029 -0.00462 -0.00490 1.12099 D24 -3.06911 -0.00011 -0.00028 -0.00505 -0.00532 -3.07444 D25 1.03353 -0.00011 -0.00028 -0.00527 -0.00555 1.02799 D26 3.13091 -0.00009 -0.00030 -0.00475 -0.00505 3.12585 D27 -1.06410 -0.00011 -0.00029 -0.00518 -0.00547 -1.06958 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008770 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy=-1.183300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425264 -0.546725 0.050754 2 6 0 0.257083 0.295705 1.134869 3 6 0 1.606963 -0.295432 1.618663 4 6 0 2.823047 0.546615 1.214901 5 1 0 3.760582 0.087256 1.549685 6 1 0 2.880917 0.664029 0.125326 7 1 0 2.768816 1.551204 1.651780 8 1 0 1.724293 -1.313814 1.223923 9 1 0 1.598712 -0.399618 2.711260 10 1 0 0.417943 1.313758 0.755279 11 1 0 -0.430493 0.400263 1.983985 12 1 0 -1.363026 -0.088757 -0.285243 13 1 0 0.221935 -0.662571 -0.827842 14 1 0 -0.658697 -1.551915 0.422367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533164 0.000000 3 C 2.579038 1.551024 0.000000 4 C 3.619689 2.579444 1.533273 0.000000 5 H 4.491105 3.534123 2.188443 1.096386 0.000000 6 H 3.521692 2.835373 2.184852 1.097410 1.770671 7 H 4.143276 2.855219 2.181986 1.096815 1.771205 8 H 2.566192 2.179722 1.098494 2.160680 2.493108 9 H 3.346104 2.183678 1.097584 2.152544 2.501996 10 H 2.160729 1.098360 2.179150 2.565986 3.648098 11 H 2.152718 1.097585 2.183731 3.346406 4.225127 12 H 1.096369 2.188442 3.533894 4.491918 5.445116 13 H 1.097368 2.184437 2.835222 3.521465 4.328614 14 H 1.096811 2.181745 2.853610 4.141796 4.846416 6 7 8 9 10 6 H 0.000000 7 H 1.769099 0.000000 8 H 2.540975 3.079353 0.000000 9 H 3.076110 2.509452 1.750342 0.000000 10 H 2.623972 2.527192 2.971584 2.855825 0.000000 11 H 3.806524 3.416227 2.856371 2.299220 1.750439 12 H 4.329700 4.849087 3.648271 4.224636 2.494310 13 H 3.120670 4.187593 2.625060 3.806561 2.539797 14 H 4.186586 4.784208 2.525435 3.415071 3.079296 11 12 13 14 11 H 0.000000 12 H 2.501629 0.000000 13 H 3.075980 1.770812 0.000000 14 H 2.510324 1.771333 1.769030 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0610094 3.8419454 3.7687760 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5091500023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000100 -0.000009 0.000090 Rot= 1.000000 -0.000093 -0.000018 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452893239 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551362 0.000572370 -0.000798329 2 6 -0.000724360 -0.001063407 0.000699555 3 6 0.000096077 0.001072559 0.001025381 4 6 0.000095104 -0.000582143 -0.000950163 5 1 -0.000005004 -0.000000082 0.000004100 6 1 -0.000002076 0.000009032 0.000002180 7 1 -0.000006574 0.000001841 0.000001524 8 1 -0.000010162 0.000001517 0.000007742 9 1 0.000006014 -0.000009678 0.000009986 10 1 -0.000001301 0.000006510 -0.000001787 11 1 -0.000001278 0.000003711 -0.000007637 12 1 0.000001043 -0.000007491 -0.000001769 13 1 0.000001281 0.000000201 0.000008531 14 1 -0.000000125 -0.000004938 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072559 RMS 0.000404630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017009 RMS 0.000217225 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.14D-06 DEPred=-1.18D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 4.0363D+00 5.7143D-02 Trust test= 9.60D-01 RLast= 1.90D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00286 0.00308 0.01203 0.03698 0.04147 Eigenvalues --- 0.04269 0.04827 0.05130 0.05388 0.05525 Eigenvalues --- 0.07391 0.07734 0.10408 0.11819 0.12762 Eigenvalues --- 0.13160 0.14390 0.15605 0.15836 0.16673 Eigenvalues --- 0.20240 0.22333 0.28324 0.29028 0.30599 Eigenvalues --- 0.33167 0.33370 0.33469 0.33550 0.33724 Eigenvalues --- 0.33897 0.34108 0.34375 0.34588 0.34868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.01767437D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96225 0.03775 Iteration 1 RMS(Cart)= 0.00039507 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89726 -0.00001 0.00000 -0.00002 -0.00002 2.89724 R2 2.07184 0.00000 -0.00001 0.00001 0.00000 2.07184 R3 2.07373 -0.00001 0.00002 -0.00005 -0.00003 2.07369 R4 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 R5 2.93101 0.00000 0.00001 0.00000 0.00001 2.93102 R6 2.07560 0.00001 -0.00001 0.00003 0.00002 2.07562 R7 2.07413 0.00000 0.00000 0.00000 -0.00001 2.07413 R8 2.89747 0.00000 0.00000 -0.00001 -0.00001 2.89745 R9 2.07585 0.00000 -0.00001 0.00001 0.00000 2.07586 R10 2.07413 0.00001 0.00000 0.00002 0.00003 2.07416 R11 2.07187 0.00000 0.00000 -0.00001 -0.00001 2.07186 R12 2.07380 0.00000 0.00001 0.00000 0.00000 2.07381 R13 2.07268 0.00000 -0.00001 0.00000 0.00000 2.07268 A1 1.94750 0.00000 0.00003 -0.00005 -0.00003 1.94747 A2 1.94085 -0.00001 -0.00001 -0.00003 -0.00004 1.94081 A3 1.93769 0.00000 -0.00001 0.00002 0.00002 1.93771 A4 1.87883 0.00000 -0.00002 0.00005 0.00003 1.87886 A5 1.88033 0.00000 0.00004 -0.00007 -0.00004 1.88029 A6 1.87553 0.00000 -0.00003 0.00008 0.00006 1.87559 A7 1.98066 0.00000 -0.00004 0.00001 -0.00003 1.98063 A8 1.90721 -0.00040 0.00003 -0.00002 0.00001 1.90722 A9 1.89713 0.00041 -0.00004 0.00008 0.00004 1.89717 A10 1.91091 0.00001 0.00003 -0.00001 0.00003 1.91094 A11 1.91793 -0.00001 -0.00001 0.00002 0.00001 1.91794 A12 1.84503 0.00000 0.00003 -0.00009 -0.00006 1.84497 A13 1.98103 0.00001 0.00000 0.00007 0.00007 1.98111 A14 1.91156 0.00000 -0.00001 -0.00019 -0.00019 1.91136 A15 1.91786 0.00000 0.00001 0.00016 0.00017 1.91803 A16 1.90688 -0.00040 0.00003 -0.00002 0.00001 1.90689 A17 1.89677 0.00040 -0.00004 0.00008 0.00004 1.89681 A18 1.84473 0.00000 0.00001 -0.00012 -0.00011 1.84461 A19 1.94734 -0.00001 0.00000 -0.00003 -0.00004 1.94731 A20 1.94125 0.00000 0.00001 0.00001 0.00002 1.94126 A21 1.93788 0.00000 0.00000 -0.00003 -0.00003 1.93785 A22 1.87854 0.00000 -0.00002 0.00006 0.00004 1.87858 A23 1.88010 0.00001 0.00000 0.00004 0.00004 1.88015 A24 1.87558 0.00000 0.00001 -0.00004 -0.00003 1.87555 D1 -3.11755 0.00019 0.00009 -0.00027 -0.00019 -3.11773 D2 -0.97957 -0.00009 0.00013 -0.00029 -0.00017 -0.97973 D3 1.02603 -0.00010 0.00016 -0.00036 -0.00021 1.02582 D4 -1.01948 0.00019 0.00007 -0.00026 -0.00019 -1.01967 D5 1.11850 -0.00010 0.00011 -0.00028 -0.00017 1.11833 D6 3.12410 -0.00010 0.00014 -0.00035 -0.00021 3.12388 D7 1.06782 0.00019 0.00002 -0.00016 -0.00014 1.06768 D8 -3.07739 -0.00009 0.00007 -0.00018 -0.00012 -3.07750 D9 -1.07179 -0.00009 0.00009 -0.00025 -0.00016 -1.07195 D10 1.94778 -0.00102 0.00000 0.00000 0.00000 1.94778 D11 -0.18845 -0.00050 -0.00003 0.00011 0.00008 -0.18837 D12 -2.20759 -0.00050 -0.00005 0.00028 0.00023 -2.20736 D13 -0.18814 -0.00050 -0.00004 0.00003 -0.00001 -0.18816 D14 -2.32438 0.00001 -0.00008 0.00014 0.00007 -2.32431 D15 1.93967 0.00002 -0.00009 0.00030 0.00022 1.93988 D16 -2.20733 -0.00050 -0.00009 0.00013 0.00004 -2.20729 D17 1.93963 0.00001 -0.00013 0.00024 0.00011 1.93974 D18 -0.07951 0.00002 -0.00014 0.00040 0.00027 -0.07925 D19 -3.11569 0.00020 0.00019 0.00082 0.00101 -3.11469 D20 -1.01783 0.00020 0.00017 0.00088 0.00105 -1.01678 D21 1.06993 0.00020 0.00019 0.00081 0.00100 1.07093 D22 -0.97687 -0.00009 0.00020 0.00061 0.00082 -0.97606 D23 1.12099 -0.00009 0.00019 0.00067 0.00086 1.12185 D24 -3.07444 -0.00009 0.00020 0.00061 0.00081 -3.07363 D25 1.02799 -0.00010 0.00021 0.00050 0.00071 1.02869 D26 3.12585 -0.00010 0.00019 0.00056 0.00075 3.12660 D27 -1.06958 -0.00010 0.00021 0.00049 0.00070 -1.06888 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.827478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5833 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2023 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0214 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6489 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7349 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.46 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4834 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.275 -DE/DX = -0.0004 ! ! A9 A(1,2,11) 108.6977 -DE/DX = 0.0004 ! ! A10 A(3,2,10) 109.4873 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.8893 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7125 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5047 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.524 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.8852 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.256 -DE/DX = -0.0004 ! ! A17 A(4,3,9) 108.6768 -DE/DX = 0.0004 ! ! A18 A(8,3,9) 105.695 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5746 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2253 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0326 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6322 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.722 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4627 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.6222 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -56.1251 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 58.7872 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -58.4119 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 64.0852 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 178.9975 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 61.1817 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -176.3212 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -61.4089 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 111.5998 -DE/DX = -0.001 ! ! D11 D(1,2,3,8) -10.7973 -DE/DX = -0.0005 ! ! D12 D(1,2,3,9) -126.4856 -DE/DX = -0.0005 ! ! D13 D(10,2,3,4) -10.7798 -DE/DX = -0.0005 ! ! D14 D(10,2,3,8) -133.1769 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 111.1348 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -126.4705 -DE/DX = -0.0005 ! ! D17 D(11,2,3,8) 111.1325 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -4.5559 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.5161 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -58.3173 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 61.3024 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -55.9708 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 64.228 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.1522 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 58.8993 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 179.0981 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -61.2822 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932785 RMS(Int)= 0.00636805 Iteration 2 RMS(Cart)= 0.00005665 RMS(Int)= 0.00636796 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636796 Iteration 1 RMS(Cart)= 0.00611837 RMS(Int)= 0.00418585 Iteration 2 RMS(Cart)= 0.00401633 RMS(Int)= 0.00463337 Iteration 3 RMS(Cart)= 0.00263776 RMS(Int)= 0.00532559 Iteration 4 RMS(Cart)= 0.00173295 RMS(Int)= 0.00589505 Iteration 5 RMS(Cart)= 0.00113876 RMS(Int)= 0.00630515 Iteration 6 RMS(Cart)= 0.00074842 RMS(Int)= 0.00658718 Iteration 7 RMS(Cart)= 0.00049193 RMS(Int)= 0.00677725 Iteration 8 RMS(Cart)= 0.00032336 RMS(Int)= 0.00690405 Iteration 9 RMS(Cart)= 0.00021256 RMS(Int)= 0.00698816 Iteration 10 RMS(Cart)= 0.00013973 RMS(Int)= 0.00704377 Iteration 11 RMS(Cart)= 0.00009186 RMS(Int)= 0.00708046 Iteration 12 RMS(Cart)= 0.00006039 RMS(Int)= 0.00710463 Iteration 13 RMS(Cart)= 0.00003970 RMS(Int)= 0.00712055 Iteration 14 RMS(Cart)= 0.00002610 RMS(Int)= 0.00713102 Iteration 15 RMS(Cart)= 0.00001716 RMS(Int)= 0.00713791 Iteration 16 RMS(Cart)= 0.00001128 RMS(Int)= 0.00714244 Iteration 17 RMS(Cart)= 0.00000742 RMS(Int)= 0.00714542 Iteration 18 RMS(Cart)= 0.00000487 RMS(Int)= 0.00714738 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00714867 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00714952 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715007 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00715044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441774 -0.555549 0.057220 2 6 0 0.267804 0.301624 1.111958 3 6 0 1.613076 -0.301115 1.594300 4 6 0 2.831774 0.555312 1.230465 5 1 0 3.765569 0.093384 1.572100 6 1 0 2.908415 0.696422 0.144829 7 1 0 2.764517 1.550027 1.687715 8 1 0 1.721461 -1.319360 1.196642 9 1 0 1.604988 -0.408161 2.686636 10 1 0 0.437333 1.319459 0.735522 11 1 0 -0.419754 0.409139 1.960714 12 1 0 -1.381521 -0.095667 -0.270527 13 1 0 0.188122 -0.694371 -0.830597 14 1 0 -0.677200 -1.551143 0.452728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.578713 1.551034 0.000000 4 C 3.650567 2.579214 1.533320 0.000000 5 H 4.518596 3.534042 2.188458 1.096386 0.000000 6 H 3.577551 2.839723 2.184937 1.097448 1.770726 7 H 4.168005 2.850190 2.182034 1.096840 1.771236 8 H 2.561499 2.178963 1.098500 2.179067 2.513004 9 H 3.335384 2.184369 1.097598 2.133944 2.482307 10 H 2.179123 1.098377 2.178562 2.561687 3.644211 11 H 2.134103 1.097580 2.184289 3.335726 4.215169 12 H 1.096373 2.188465 3.533752 4.519802 5.470242 13 H 1.097388 2.184462 2.839942 3.577510 4.380826 14 H 1.096840 2.181826 2.848003 4.165925 4.867818 6 7 8 9 10 6 H 0.000000 7 H 1.769137 0.000000 8 H 2.564867 3.092329 0.000000 9 H 3.062648 2.485327 1.750409 0.000000 10 H 2.615977 2.524999 2.970687 2.855685 0.000000 11 H 3.802194 3.393485 2.855927 2.300983 1.750536 12 H 4.382177 4.871617 3.643969 4.214463 2.514546 13 H 3.207140 4.244647 2.617525 3.802677 2.563268 14 H 4.242992 4.794566 2.522044 3.391922 3.092331 11 12 13 14 11 H 0.000000 12 H 2.481584 0.000000 13 H 3.062460 1.770849 0.000000 14 H 2.486565 1.771320 1.769115 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4782921 3.7897300 3.7489862 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4236211689 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.28D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002565 -0.000887 -0.007069 Rot= 1.000000 0.000080 0.000013 -0.000153 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452496965 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001900636 0.002013751 -0.002988981 2 6 -0.002602286 -0.002952522 0.003334097 3 6 -0.000113752 0.002969711 0.004235726 4 6 0.000420957 -0.002026876 -0.003511586 5 1 -0.000006837 0.000018742 0.000017823 6 1 0.000344659 0.000245536 -0.000083436 7 1 -0.000332556 -0.000247938 0.000098974 8 1 0.001747737 0.000901841 -0.000798206 9 1 -0.001625768 -0.001324486 0.000222518 10 1 -0.000841055 -0.000903716 -0.001729828 11 1 0.001109420 0.001322086 0.001193729 12 1 0.000000032 -0.000019757 0.000007748 13 1 -0.000200091 -0.000251860 -0.000290895 14 1 0.000198905 0.000255488 0.000292318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235726 RMS 0.001582770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305728 RMS 0.000908116 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00308 0.01202 0.03693 0.04152 Eigenvalues --- 0.04269 0.04828 0.05130 0.05388 0.05525 Eigenvalues --- 0.07382 0.07730 0.10400 0.11819 0.12763 Eigenvalues --- 0.13156 0.14424 0.15594 0.15836 0.16675 Eigenvalues --- 0.20274 0.22346 0.28321 0.29039 0.30592 Eigenvalues --- 0.33166 0.33369 0.33470 0.33549 0.33724 Eigenvalues --- 0.33897 0.34109 0.34377 0.34592 0.34869 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96682952D-04 EMin= 2.86070581D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01773198 RMS(Int)= 0.00031339 Iteration 2 RMS(Cart)= 0.00030738 RMS(Int)= 0.00009239 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009239 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00004 0.00000 -0.00041 -0.00041 2.89693 R2 2.07185 -0.00001 0.00000 0.00011 0.00011 2.07196 R3 2.07376 0.00015 0.00000 -0.00056 -0.00056 2.07320 R4 2.07273 -0.00017 0.00000 0.00013 0.00013 2.07286 R5 2.93103 0.00023 0.00000 0.00126 0.00126 2.93229 R6 2.07563 -0.00037 0.00000 0.00028 0.00028 2.07591 R7 2.07413 0.00036 0.00000 -0.00017 -0.00017 2.07395 R8 2.89755 0.00004 0.00000 -0.00037 -0.00037 2.89719 R9 2.07586 -0.00037 0.00000 0.00017 0.00017 2.07603 R10 2.07416 0.00036 0.00000 0.00005 0.00005 2.07421 R11 2.07187 -0.00001 0.00000 -0.00003 -0.00003 2.07184 R12 2.07388 0.00014 0.00000 -0.00019 -0.00019 2.07369 R13 2.07273 -0.00017 0.00000 0.00010 0.00010 2.07283 A1 1.94747 0.00000 0.00000 -0.00036 -0.00036 1.94712 A2 1.94081 0.00072 0.00000 -0.00126 -0.00126 1.93955 A3 1.93772 -0.00071 0.00000 0.00095 0.00095 1.93867 A4 1.87886 -0.00023 0.00000 0.00089 0.00089 1.87974 A5 1.88027 0.00023 0.00000 -0.00077 -0.00077 1.87949 A6 1.87560 0.00000 0.00000 0.00059 0.00059 1.87619 A7 1.98022 0.00009 0.00000 0.00089 0.00070 1.98093 A8 1.93236 -0.00244 0.00000 -0.02771 -0.02767 1.90470 A9 1.87216 0.00234 0.00000 0.02734 0.02735 1.89951 A10 1.91009 0.00113 0.00000 0.00058 0.00039 1.91048 A11 1.91868 -0.00109 0.00000 0.00059 0.00037 1.91906 A12 1.84516 -0.00004 0.00000 -0.00127 -0.00105 1.84411 A13 1.98070 0.00010 0.00000 0.00127 0.00107 1.98177 A14 1.91051 0.00113 0.00000 -0.00045 -0.00064 1.90987 A15 1.91878 -0.00109 0.00000 0.00168 0.00145 1.92023 A16 1.93202 -0.00245 0.00000 -0.02771 -0.02767 1.90435 A17 1.87180 0.00234 0.00000 0.02732 0.02732 1.89912 A18 1.84480 -0.00004 0.00000 -0.00171 -0.00149 1.84332 A19 1.94731 0.00000 0.00000 -0.00020 -0.00020 1.94710 A20 1.94127 0.00072 0.00000 -0.00101 -0.00101 1.94026 A21 1.93787 -0.00070 0.00000 0.00066 0.00066 1.93853 A22 1.87857 -0.00023 0.00000 0.00086 0.00086 1.87944 A23 1.88012 0.00022 0.00000 0.00009 0.00009 1.88021 A24 1.87556 -0.00001 0.00000 -0.00037 -0.00037 1.87518 D1 -3.12933 0.00009 0.00000 0.00636 0.00637 -3.12296 D2 -0.97377 -0.00024 0.00000 -0.01356 -0.01344 -0.98721 D3 1.03146 -0.00024 0.00000 -0.01409 -0.01422 1.01724 D4 -1.03127 0.00028 0.00000 0.00639 0.00639 -1.02488 D5 1.12429 -0.00005 0.00000 -0.01354 -0.01341 1.11088 D6 3.12952 -0.00004 0.00000 -0.01407 -0.01419 3.11532 D7 1.05611 0.00028 0.00000 0.00694 0.00694 1.06305 D8 -3.07151 -0.00005 0.00000 -0.01299 -0.01287 -3.08438 D9 -1.06629 -0.00004 0.00000 -0.01352 -0.01365 -1.07993 D10 2.01062 -0.00331 0.00000 0.00000 0.00000 2.01062 D11 -0.15730 -0.00104 0.00000 0.03567 0.03569 -0.12161 D12 -2.17646 -0.00102 0.00000 0.03703 0.03702 -2.13943 D13 -0.15708 -0.00104 0.00000 0.03513 0.03515 -0.12193 D14 -2.32500 0.00123 0.00000 0.07080 0.07084 -2.25416 D15 1.93903 0.00125 0.00000 0.07217 0.07217 2.01120 D16 -2.17638 -0.00102 0.00000 0.03600 0.03599 -2.14040 D17 1.93888 0.00125 0.00000 0.07167 0.07167 2.01056 D18 -0.08027 0.00127 0.00000 0.07304 0.07301 -0.00726 D19 -3.12629 0.00009 0.00000 0.01285 0.01286 -3.11343 D20 -1.02839 0.00028 0.00000 0.01312 0.01313 -1.01526 D21 1.05935 0.00028 0.00000 0.01242 0.01243 1.07177 D22 -0.97008 -0.00024 0.00000 -0.00818 -0.00806 -0.97814 D23 1.12782 -0.00005 0.00000 -0.00791 -0.00779 1.12003 D24 -3.06763 -0.00005 0.00000 -0.00861 -0.00849 -3.07612 D25 1.03433 -0.00024 0.00000 -0.00924 -0.00937 1.02497 D26 3.13224 -0.00005 0.00000 -0.00897 -0.00910 3.12314 D27 -1.06322 -0.00005 0.00000 -0.00967 -0.00980 -1.07301 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.063149 0.001800 NO RMS Displacement 0.017741 0.001200 NO Predicted change in Energy=-2.558823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442834 -0.559048 0.061734 2 6 0 0.265301 0.300550 1.115155 3 6 0 1.612153 -0.298917 1.599313 4 6 0 2.830122 0.558104 1.235251 5 1 0 3.764970 0.091277 1.567156 6 1 0 2.899196 0.707966 0.150382 7 1 0 2.768132 1.549377 1.700768 8 1 0 1.739055 -1.303612 1.173420 9 1 0 1.591129 -0.439872 2.687648 10 1 0 0.438282 1.304317 0.703713 11 1 0 -0.409816 0.442556 1.968697 12 1 0 -1.380039 -0.097566 -0.271203 13 1 0 0.190700 -0.702783 -0.822336 14 1 0 -0.683540 -1.552349 0.460008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532990 0.000000 3 C 2.579688 1.551702 0.000000 4 C 3.652042 2.580516 1.533125 0.000000 5 H 4.516064 3.534938 2.188129 1.096371 0.000000 6 H 3.575241 2.834462 2.183962 1.097347 1.771192 7 H 4.176385 2.857740 2.182378 1.096892 1.771325 8 H 2.559465 2.179147 1.098590 2.158757 2.490999 9 H 3.323648 2.186042 1.097627 2.154186 2.502640 10 H 2.158849 1.098524 2.179548 2.561302 3.644702 11 H 2.154254 1.097489 2.185083 3.323927 4.208737 12 H 1.096433 2.188065 3.534485 4.519376 5.466841 13 H 1.097089 2.183143 2.836904 3.576318 4.372141 14 H 1.096909 2.182372 2.852948 4.171430 4.869962 6 7 8 9 10 6 H 0.000000 7 H 1.768855 0.000000 8 H 2.537514 3.078416 0.000000 9 H 3.076733 2.513241 1.749518 0.000000 10 H 2.591892 2.546051 2.951936 2.882230 0.000000 11 H 3.785006 3.375825 2.880836 2.302032 1.749882 12 H 4.374753 4.879387 3.642832 4.207114 2.494399 13 H 3.205050 4.252228 2.596429 3.788181 2.533490 14 H 4.247456 4.803565 2.537675 3.372551 3.078703 11 12 13 14 11 H 0.000000 12 H 2.500043 0.000000 13 H 3.076083 1.771230 0.000000 14 H 2.516091 1.770924 1.769312 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4783188 3.7885473 3.7480789 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4179293415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001401 -0.002234 0.004533 Rot= 1.000000 0.000254 0.000082 -0.000347 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452747959 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142621 0.000367712 -0.000337110 2 6 -0.000326025 -0.000467689 0.000617085 3 6 -0.000030921 0.000420215 0.000515984 4 6 -0.000020793 -0.000264044 -0.000530267 5 1 0.000015924 0.000041929 0.000011743 6 1 0.000029506 -0.000055408 -0.000001986 7 1 0.000028965 0.000013898 -0.000004806 8 1 0.000073979 0.000029779 -0.000047183 9 1 -0.000098190 0.000068722 -0.000040707 10 1 0.000021504 -0.000075920 -0.000029132 11 1 -0.000000382 -0.000007098 0.000027444 12 1 0.000049485 -0.000003366 -0.000047055 13 1 0.000050027 -0.000060797 -0.000105281 14 1 0.000064300 -0.000007932 -0.000028729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617085 RMS 0.000209122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590256 RMS 0.000132320 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-04 DEPred=-2.56D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 4.0363D+00 5.2918D-01 Trust test= 9.81D-01 RLast= 1.76D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00308 0.01245 0.03698 0.04149 Eigenvalues --- 0.04269 0.04832 0.05133 0.05392 0.05527 Eigenvalues --- 0.07390 0.07736 0.10272 0.11801 0.12764 Eigenvalues --- 0.13156 0.14380 0.15594 0.15798 0.16667 Eigenvalues --- 0.20241 0.22330 0.28333 0.29027 0.30601 Eigenvalues --- 0.33164 0.33378 0.33467 0.33549 0.33714 Eigenvalues --- 0.33889 0.34108 0.34377 0.34590 0.34868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73370062D-06 EMin= 2.85570939D-03 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.00231223 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89693 0.00004 0.00000 0.00010 0.00010 2.89703 R2 2.07196 -0.00003 0.00000 -0.00010 -0.00009 2.07186 R3 2.07320 0.00012 -0.00001 0.00040 0.00039 2.07359 R4 2.07286 -0.00002 0.00000 -0.00005 -0.00005 2.07281 R5 2.93229 -0.00012 0.00001 -0.00034 -0.00032 2.93197 R6 2.07591 -0.00005 0.00000 -0.00016 -0.00016 2.07575 R7 2.07395 0.00002 0.00000 0.00004 0.00003 2.07399 R8 2.89719 0.00002 0.00000 0.00009 0.00009 2.89728 R9 2.07603 0.00000 0.00000 -0.00004 -0.00004 2.07600 R10 2.07421 -0.00005 0.00000 -0.00016 -0.00016 2.07406 R11 2.07184 0.00000 0.00000 0.00002 0.00002 2.07186 R12 2.07369 0.00000 0.00000 0.00001 0.00000 2.07369 R13 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A1 1.94712 0.00002 0.00000 0.00040 0.00039 1.94751 A2 1.93955 0.00004 -0.00001 0.00010 0.00009 1.93964 A3 1.93867 -0.00001 0.00001 0.00000 0.00001 1.93868 A4 1.87974 -0.00004 0.00001 -0.00040 -0.00039 1.87935 A5 1.87949 0.00002 -0.00001 0.00057 0.00056 1.88005 A6 1.87619 -0.00005 0.00001 -0.00070 -0.00069 1.87549 A7 1.98093 0.00001 0.00001 0.00008 0.00009 1.98101 A8 1.90470 -0.00025 -0.00032 -0.00014 -0.00046 1.90423 A9 1.89951 0.00024 0.00032 0.00000 0.00032 1.89983 A10 1.91048 -0.00001 0.00000 -0.00048 -0.00047 1.91001 A11 1.91906 -0.00002 0.00000 0.00011 0.00011 1.91917 A12 1.84411 0.00002 -0.00001 0.00045 0.00044 1.84455 A13 1.98177 -0.00002 0.00001 -0.00030 -0.00029 1.98149 A14 1.90987 0.00009 -0.00001 0.00093 0.00092 1.91079 A15 1.92023 -0.00011 0.00002 -0.00107 -0.00105 1.91917 A16 1.90435 -0.00029 -0.00032 -0.00035 -0.00067 1.90367 A17 1.89912 0.00029 0.00032 0.00012 0.00043 1.89955 A18 1.84332 0.00003 -0.00002 0.00075 0.00073 1.84405 A19 1.94710 0.00004 0.00000 0.00013 0.00013 1.94723 A20 1.94026 -0.00003 -0.00001 -0.00020 -0.00021 1.94005 A21 1.93853 0.00005 0.00001 0.00049 0.00050 1.93903 A22 1.87944 -0.00002 0.00001 -0.00041 -0.00040 1.87904 A23 1.88021 -0.00005 0.00000 -0.00032 -0.00032 1.87989 A24 1.87518 0.00001 0.00000 0.00029 0.00028 1.87547 D1 -3.12296 0.00013 0.00007 0.00146 0.00153 -3.12143 D2 -0.98721 -0.00005 -0.00016 0.00079 0.00064 -0.98657 D3 1.01724 -0.00003 -0.00016 0.00125 0.00109 1.01833 D4 -1.02488 0.00013 0.00007 0.00129 0.00136 -1.02351 D5 1.11088 -0.00006 -0.00016 0.00062 0.00047 1.11135 D6 3.11532 -0.00003 -0.00016 0.00109 0.00092 3.11624 D7 1.06305 0.00009 0.00008 0.00047 0.00055 1.06360 D8 -3.08438 -0.00009 -0.00015 -0.00020 -0.00034 -3.08472 D9 -1.07993 -0.00007 -0.00016 0.00027 0.00011 -1.07983 D10 2.01062 -0.00059 0.00000 0.00000 0.00000 2.01062 D11 -0.12161 -0.00027 0.00041 -0.00002 0.00039 -0.12122 D12 -2.13943 -0.00030 0.00043 -0.00085 -0.00042 -2.13986 D13 -0.12193 -0.00027 0.00041 0.00048 0.00089 -0.12104 D14 -2.25416 0.00004 0.00082 0.00046 0.00128 -2.25289 D15 2.01120 0.00002 0.00083 -0.00037 0.00046 2.01167 D16 -2.14040 -0.00028 0.00042 0.00014 0.00056 -2.13983 D17 2.01056 0.00003 0.00083 0.00012 0.00095 2.01151 D18 -0.00726 0.00000 0.00084 -0.00071 0.00014 -0.00713 D19 -3.11343 0.00005 0.00015 -0.00607 -0.00592 -3.11935 D20 -1.01526 0.00002 0.00015 -0.00664 -0.00648 -1.02174 D21 1.07177 0.00005 0.00014 -0.00608 -0.00594 1.06584 D22 -0.97814 -0.00006 -0.00009 -0.00533 -0.00543 -0.98357 D23 1.12003 -0.00008 -0.00009 -0.00590 -0.00599 1.11404 D24 -3.07612 -0.00006 -0.00010 -0.00535 -0.00544 -3.08156 D25 1.02497 -0.00002 -0.00011 -0.00457 -0.00468 1.02028 D26 3.12314 -0.00004 -0.00011 -0.00514 -0.00525 3.11789 D27 -1.07301 -0.00002 -0.00011 -0.00458 -0.00470 -1.07771 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008051 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-8.975520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443298 -0.558285 0.062005 2 6 0 0.265366 0.300106 1.116130 3 6 0 1.612366 -0.299708 1.598896 4 6 0 2.829841 0.558188 1.235047 5 1 0 3.764692 0.094304 1.571081 6 1 0 2.901712 0.703706 0.149767 7 1 0 2.765323 1.551147 1.696616 8 1 0 1.740249 -1.303804 1.171934 9 1 0 1.590959 -0.441095 2.687085 10 1 0 0.438674 1.303882 0.705074 11 1 0 -0.409249 0.441627 1.970172 12 1 0 -1.379952 -0.096050 -0.271271 13 1 0 0.190375 -0.702155 -0.822200 14 1 0 -0.684248 -1.551865 0.459369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533042 0.000000 3 C 2.579660 1.551531 0.000000 4 C 3.651846 2.580170 1.533173 0.000000 5 H 4.517783 3.534773 2.188271 1.096382 0.000000 6 H 3.576229 2.836735 2.183857 1.097349 1.770943 7 H 4.173356 2.855144 2.182779 1.096894 1.771127 8 H 2.560394 2.179661 1.098571 2.158288 2.492468 9 H 3.323098 2.185058 1.097544 2.154486 2.501446 10 H 2.158490 1.098439 2.178985 2.560197 3.643548 11 H 2.154549 1.097507 2.185028 3.323507 4.207337 12 H 1.096383 2.188353 3.534539 4.518780 5.467893 13 H 1.097296 2.183409 2.836500 3.575963 4.374687 14 H 1.096884 2.182407 2.853218 4.171669 4.872252 6 7 8 9 10 6 H 0.000000 7 H 1.769040 0.000000 8 H 2.534545 3.078443 0.000000 9 H 3.076788 2.515788 1.749925 0.000000 10 H 2.595213 2.541179 2.951624 2.881159 0.000000 11 H 3.787482 3.373985 2.881675 2.300868 1.750123 12 H 4.376017 4.875360 3.643785 4.206808 2.494085 13 H 3.205076 4.248784 2.596279 3.787463 2.533457 14 H 4.247653 4.801979 2.539187 3.372402 3.078411 11 12 13 14 11 H 0.000000 12 H 2.501085 0.000000 13 H 3.076545 1.771105 0.000000 14 H 2.516378 1.771224 1.769008 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4769115 3.7890374 3.7484322 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4209832964 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000475 0.000415 0.000551 Rot= 1.000000 -0.000146 -0.000093 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452748814 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282307 0.000281661 -0.000445821 2 6 -0.000358724 -0.000518308 0.000395125 3 6 0.000027793 0.000533592 0.000572048 4 6 0.000050208 -0.000295643 -0.000515788 5 1 0.000004720 0.000004156 0.000007232 6 1 -0.000001082 0.000001338 0.000003957 7 1 -0.000004021 0.000002429 0.000002447 8 1 -0.000006874 0.000001487 0.000000240 9 1 0.000002973 0.000005569 -0.000000636 10 1 -0.000017699 -0.000002551 -0.000009112 11 1 0.000005125 -0.000003981 -0.000004262 12 1 0.000005222 -0.000006823 -0.000002000 13 1 0.000011210 0.000001483 0.000001281 14 1 -0.000001159 -0.000004407 -0.000004712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572048 RMS 0.000211619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548769 RMS 0.000117286 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.55D-07 DEPred=-8.98D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.72D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00286 0.00314 0.01246 0.03763 0.04126 Eigenvalues --- 0.04270 0.04819 0.05127 0.05396 0.05530 Eigenvalues --- 0.07396 0.07736 0.10075 0.12154 0.12759 Eigenvalues --- 0.13276 0.14352 0.15609 0.15827 0.16690 Eigenvalues --- 0.20238 0.22348 0.28227 0.29042 0.30605 Eigenvalues --- 0.33142 0.33342 0.33466 0.33553 0.33731 Eigenvalues --- 0.33880 0.34106 0.34367 0.34586 0.34849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.25871778D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95522 0.04478 Iteration 1 RMS(Cart)= 0.00012420 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89703 0.00001 0.00000 0.00006 0.00005 2.89708 R2 2.07186 0.00000 0.00000 -0.00002 -0.00001 2.07185 R3 2.07359 0.00000 -0.00002 0.00002 0.00000 2.07359 R4 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 R5 2.93197 0.00000 0.00001 -0.00003 -0.00002 2.93195 R6 2.07575 0.00000 0.00001 -0.00001 -0.00001 2.07574 R7 2.07399 -0.00001 0.00000 -0.00001 -0.00001 2.07397 R8 2.89728 0.00000 0.00000 0.00000 0.00000 2.89727 R9 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 R10 2.07406 0.00000 0.00001 -0.00002 -0.00001 2.07405 R11 2.07186 0.00001 0.00000 0.00002 0.00002 2.07188 R12 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R13 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A1 1.94751 0.00000 -0.00002 -0.00002 -0.00004 1.94747 A2 1.93964 -0.00001 0.00000 -0.00008 -0.00009 1.93955 A3 1.93868 0.00001 0.00000 0.00008 0.00008 1.93876 A4 1.87935 0.00001 0.00002 0.00001 0.00003 1.87938 A5 1.88005 0.00000 -0.00002 0.00001 -0.00001 1.88004 A6 1.87549 0.00000 0.00003 0.00001 0.00004 1.87553 A7 1.98101 0.00000 0.00000 0.00000 -0.00001 1.98100 A8 1.90423 -0.00023 0.00002 -0.00011 -0.00009 1.90415 A9 1.89983 0.00022 -0.00001 0.00002 0.00001 1.89984 A10 1.91001 0.00002 0.00002 0.00016 0.00018 1.91019 A11 1.91917 -0.00002 -0.00001 -0.00009 -0.00009 1.91908 A12 1.84455 0.00000 -0.00002 0.00002 0.00000 1.84455 A13 1.98149 0.00001 0.00001 0.00002 0.00004 1.98152 A14 1.91079 0.00000 -0.00004 -0.00006 -0.00010 1.91069 A15 1.91917 0.00000 0.00005 0.00000 0.00005 1.91922 A16 1.90367 -0.00022 0.00003 0.00000 0.00003 1.90370 A17 1.89955 0.00021 -0.00002 -0.00001 -0.00003 1.89952 A18 1.84405 0.00000 -0.00003 0.00005 0.00002 1.84407 A19 1.94723 0.00000 -0.00001 0.00003 0.00003 1.94726 A20 1.94005 0.00000 0.00001 -0.00003 -0.00002 1.94003 A21 1.93903 0.00000 -0.00002 0.00002 -0.00001 1.93902 A22 1.87904 0.00000 0.00002 -0.00002 0.00000 1.87904 A23 1.87989 0.00000 0.00001 -0.00002 -0.00001 1.87988 A24 1.87547 0.00000 -0.00001 0.00002 0.00000 1.87547 D1 -3.12143 0.00010 -0.00007 -0.00011 -0.00018 -3.12161 D2 -0.98657 -0.00004 -0.00003 0.00002 -0.00001 -0.98658 D3 1.01833 -0.00005 -0.00005 -0.00001 -0.00006 1.01827 D4 -1.02351 0.00009 -0.00006 -0.00017 -0.00023 -1.02374 D5 1.11135 -0.00005 -0.00002 -0.00004 -0.00006 1.11129 D6 3.11624 -0.00005 -0.00004 -0.00007 -0.00011 3.11614 D7 1.06360 0.00009 -0.00002 -0.00016 -0.00019 1.06341 D8 -3.08472 -0.00005 0.00002 -0.00004 -0.00002 -3.08474 D9 -1.07983 -0.00005 0.00000 -0.00006 -0.00007 -1.07989 D10 2.01062 -0.00055 0.00000 0.00000 0.00000 2.01062 D11 -0.12122 -0.00027 -0.00002 0.00003 0.00001 -0.12121 D12 -2.13986 -0.00027 0.00002 0.00000 0.00002 -2.13984 D13 -0.12104 -0.00027 -0.00004 0.00002 -0.00002 -0.12106 D14 -2.25289 0.00001 -0.00006 0.00005 0.00000 -2.25289 D15 2.01167 0.00001 -0.00002 0.00002 0.00000 2.01167 D16 -2.13983 -0.00027 -0.00003 -0.00004 -0.00007 -2.13990 D17 2.01151 0.00001 -0.00004 -0.00001 -0.00005 2.01146 D18 -0.00713 0.00001 -0.00001 -0.00004 -0.00005 -0.00717 D19 -3.11935 0.00011 0.00027 -0.00003 0.00024 -3.11911 D20 -1.02174 0.00011 0.00029 -0.00004 0.00025 -1.02150 D21 1.06584 0.00011 0.00027 -0.00003 0.00024 1.06608 D22 -0.98357 -0.00005 0.00024 -0.00009 0.00015 -0.98341 D23 1.11404 -0.00005 0.00027 -0.00011 0.00016 1.11420 D24 -3.08156 -0.00005 0.00024 -0.00009 0.00015 -3.08141 D25 1.02028 -0.00005 0.00021 -0.00004 0.00017 1.02046 D26 3.11789 -0.00005 0.00023 -0.00005 0.00018 3.11807 D27 -1.07771 -0.00005 0.00021 -0.00004 0.00017 -1.07754 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-7.082560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.584 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1333 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0782 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.679 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7191 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4579 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5037 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1045 -DE/DX = -0.0002 ! ! A9 A(1,2,11) 108.8522 -DE/DX = 0.0002 ! ! A10 A(3,2,10) 109.4352 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.9603 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6852 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5308 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4802 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.9604 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0724 -DE/DX = -0.0002 ! ! A17 A(4,3,9) 108.8363 -DE/DX = 0.0002 ! ! A18 A(8,3,9) 105.6564 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5682 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1566 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0981 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.661 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7098 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4563 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.8449 -DE/DX = 0.0001 ! ! D2 D(12,1,2,10) -56.5263 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.3457 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.6431 -DE/DX = 0.0001 ! ! D5 D(13,1,2,10) 63.6755 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.5476 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 60.9399 -DE/DX = 0.0001 ! ! D8 D(14,1,2,10) -176.7415 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.8694 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 115.1999 -DE/DX = -0.0005 ! ! D11 D(1,2,3,8) -6.9456 -DE/DX = -0.0003 ! ! D12 D(1,2,3,9) -122.6049 -DE/DX = -0.0003 ! ! D13 D(10,2,3,4) -6.9353 -DE/DX = -0.0003 ! ! D14 D(10,2,3,8) -129.0808 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 115.2599 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -122.6035 -DE/DX = -0.0003 ! ! D17 D(11,2,3,8) 115.251 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -0.4082 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.7257 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -58.5416 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 61.068 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -56.3543 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 63.8299 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.5605 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 58.4578 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 178.642 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -61.7484 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930873 RMS(Int)= 0.00636784 Iteration 2 RMS(Cart)= 0.00005751 RMS(Int)= 0.00636775 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636775 Iteration 1 RMS(Cart)= 0.00610556 RMS(Int)= 0.00418553 Iteration 2 RMS(Cart)= 0.00400773 RMS(Int)= 0.00463302 Iteration 3 RMS(Cart)= 0.00263198 RMS(Int)= 0.00532518 Iteration 4 RMS(Cart)= 0.00172905 RMS(Int)= 0.00589455 Iteration 5 RMS(Cart)= 0.00113613 RMS(Int)= 0.00630455 Iteration 6 RMS(Cart)= 0.00074664 RMS(Int)= 0.00658650 Iteration 7 RMS(Cart)= 0.00049073 RMS(Int)= 0.00677651 Iteration 8 RMS(Cart)= 0.00032255 RMS(Int)= 0.00690325 Iteration 9 RMS(Cart)= 0.00021202 RMS(Int)= 0.00698732 Iteration 10 RMS(Cart)= 0.00013937 RMS(Int)= 0.00704289 Iteration 11 RMS(Cart)= 0.00009161 RMS(Int)= 0.00707956 Iteration 12 RMS(Cart)= 0.00006022 RMS(Int)= 0.00710371 Iteration 13 RMS(Cart)= 0.00003959 RMS(Int)= 0.00711962 Iteration 14 RMS(Cart)= 0.00002602 RMS(Int)= 0.00713008 Iteration 15 RMS(Cart)= 0.00001711 RMS(Int)= 0.00713697 Iteration 16 RMS(Cart)= 0.00001125 RMS(Int)= 0.00714150 Iteration 17 RMS(Cart)= 0.00000739 RMS(Int)= 0.00714447 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00714643 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00714772 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00714856 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00714912 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00714948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459500 -0.566586 0.068849 2 6 0 0.276196 0.305641 1.092782 3 6 0 1.618790 -0.305135 1.574053 4 6 0 2.838048 0.566416 1.250656 5 1 0 3.769114 0.100515 1.594362 6 1 0 2.929139 0.734764 0.170094 7 1 0 2.759525 1.549266 1.731355 8 1 0 1.738351 -1.309100 1.144373 9 1 0 1.597351 -0.448976 2.661916 10 1 0 0.457414 1.309250 0.684743 11 1 0 -0.398141 0.449636 1.946622 12 1 0 -1.398245 -0.102487 -0.255832 13 1 0 0.156269 -0.733021 -0.824052 14 1 0 -0.701501 -1.550182 0.489787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533123 0.000000 3 C 2.579396 1.551524 0.000000 4 C 3.681600 2.579925 1.533225 0.000000 5 H 4.544600 3.534704 2.188346 1.096395 0.000000 6 H 3.631340 2.841409 2.183920 1.097385 1.770980 7 H 4.195578 2.849790 2.182848 1.096919 1.771134 8 H 2.557074 2.178979 1.098574 2.176738 2.512669 9 H 3.311867 2.185653 1.097540 2.135885 2.481565 10 H 2.176882 1.098438 2.178510 2.557240 3.640852 11 H 2.136001 1.097500 2.185520 3.312239 4.196664 12 H 1.096380 2.188397 3.534409 4.545670 5.492361 13 H 1.097335 2.183450 2.841295 3.631099 4.426754 14 H 1.096911 2.182561 2.847722 4.193723 4.891961 6 7 8 9 10 6 H 0.000000 7 H 1.769100 0.000000 8 H 2.558237 3.091537 0.000000 9 H 3.063344 2.491900 1.750037 0.000000 10 H 2.589270 2.540220 2.950901 2.880977 0.000000 11 H 3.782610 3.350580 2.881207 2.302420 1.750214 12 H 4.428166 4.895330 3.640704 4.196058 2.514191 13 H 3.291128 4.303008 2.590279 3.782772 2.556955 14 H 4.301712 4.809030 2.537613 3.348957 3.091511 11 12 13 14 11 H 0.000000 12 H 2.481099 0.000000 13 H 3.063116 1.771147 0.000000 14 H 2.492722 1.771220 1.769094 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.9050489 3.7396491 3.7291893 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3390730224 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.22D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002594 -0.000753 -0.007176 Rot= 1.000000 0.000060 0.000006 -0.000133 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452439921 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001670095 0.001665743 -0.002658722 2 6 -0.002230616 -0.002366909 0.003087107 3 6 -0.000237913 0.002380170 0.003816314 4 6 0.000393498 -0.001678702 -0.003112706 5 1 -0.000012307 0.000018003 0.000017210 6 1 0.000352953 0.000255417 -0.000070713 7 1 -0.000340647 -0.000252209 0.000090796 8 1 0.001744896 0.000935472 -0.000776127 9 1 -0.001630064 -0.001332532 0.000156840 10 1 -0.000862305 -0.000936860 -0.001713443 11 1 0.001156465 0.001331941 0.001150341 12 1 0.000005287 -0.000018582 0.000008900 13 1 -0.000214177 -0.000261699 -0.000282491 14 1 0.000204834 0.000260748 0.000286695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816314 RMS 0.001417832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002817429 RMS 0.000830322 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00314 0.01247 0.03761 0.04129 Eigenvalues --- 0.04268 0.04819 0.05127 0.05397 0.05529 Eigenvalues --- 0.07388 0.07731 0.10071 0.12156 0.12760 Eigenvalues --- 0.13269 0.14384 0.15600 0.15826 0.16692 Eigenvalues --- 0.20274 0.22362 0.28224 0.29054 0.30598 Eigenvalues --- 0.33141 0.33341 0.33466 0.33553 0.33731 Eigenvalues --- 0.33880 0.34107 0.34369 0.34590 0.34850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.94749338D-04 EMin= 2.85637630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01705011 RMS(Int)= 0.00030042 Iteration 2 RMS(Cart)= 0.00029190 RMS(Int)= 0.00008915 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008915 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89718 0.00002 0.00000 -0.00007 -0.00007 2.89711 R2 2.07186 -0.00001 0.00000 -0.00006 -0.00006 2.07179 R3 2.07366 0.00015 0.00000 -0.00009 -0.00009 2.07357 R4 2.07286 -0.00017 0.00000 0.00006 0.00006 2.07292 R5 2.93196 0.00015 0.00000 0.00057 0.00057 2.93252 R6 2.07575 -0.00036 0.00000 0.00006 0.00006 2.07581 R7 2.07398 0.00036 0.00000 -0.00015 -0.00015 2.07383 R8 2.89737 0.00002 0.00000 -0.00031 -0.00031 2.89706 R9 2.07600 -0.00036 0.00000 0.00013 0.00013 2.07613 R10 2.07405 0.00036 0.00000 -0.00013 -0.00013 2.07392 R11 2.07189 -0.00001 0.00000 0.00007 0.00007 2.07196 R12 2.07376 0.00014 0.00000 -0.00018 -0.00018 2.07357 R13 2.07288 -0.00016 0.00000 0.00007 0.00007 2.07295 A1 1.94747 0.00000 0.00000 -0.00005 -0.00005 1.94742 A2 1.93956 0.00073 0.00000 -0.00134 -0.00134 1.93822 A3 1.93877 -0.00072 0.00000 0.00112 0.00112 1.93988 A4 1.87937 -0.00024 0.00000 0.00053 0.00053 1.87990 A5 1.88002 0.00023 0.00000 -0.00019 -0.00019 1.87983 A6 1.87555 0.00000 0.00000 -0.00005 -0.00005 1.87550 A7 1.98063 0.00005 0.00000 0.00069 0.00051 1.98114 A8 1.92930 -0.00224 0.00000 -0.02796 -0.02792 1.90138 A9 1.87486 0.00216 0.00000 0.02705 0.02707 1.90192 A10 1.90937 0.00113 0.00000 0.00113 0.00094 1.91031 A11 1.91986 -0.00108 0.00000 -0.00012 -0.00032 1.91953 A12 1.84470 -0.00003 0.00000 -0.00045 -0.00023 1.84447 A13 1.98115 0.00006 0.00000 0.00078 0.00060 1.98175 A14 1.90987 0.00111 0.00000 0.00031 0.00011 1.90998 A15 1.92000 -0.00108 0.00000 0.00040 0.00019 1.92019 A16 1.92884 -0.00224 0.00000 -0.02757 -0.02753 1.90131 A17 1.87454 0.00216 0.00000 0.02690 0.02692 1.90146 A18 1.84422 -0.00003 0.00000 -0.00045 -0.00023 1.84399 A19 1.94726 0.00000 0.00000 0.00014 0.00014 1.94740 A20 1.94004 0.00073 0.00000 -0.00107 -0.00107 1.93896 A21 1.93903 -0.00071 0.00000 0.00090 0.00090 1.93994 A22 1.87903 -0.00024 0.00000 0.00036 0.00036 1.87940 A23 1.87985 0.00023 0.00000 -0.00031 -0.00032 1.87954 A24 1.87548 -0.00001 0.00000 -0.00002 -0.00002 1.87546 D1 -3.13321 0.00000 0.00000 0.00818 0.00818 -3.12503 D2 -0.98065 -0.00020 0.00000 -0.01125 -0.01113 -0.99178 D3 1.02395 -0.00019 0.00000 -0.01121 -0.01133 1.01262 D4 -1.03535 0.00020 0.00000 0.00790 0.00790 -1.02745 D5 1.11721 0.00000 0.00000 -0.01153 -0.01141 1.10581 D6 3.12181 0.00001 0.00000 -0.01149 -0.01161 3.11020 D7 1.05184 0.00020 0.00000 0.00769 0.00769 1.05953 D8 -3.07879 0.00000 0.00000 -0.01174 -0.01161 -3.09040 D9 -1.07419 0.00001 0.00000 -0.01169 -0.01181 -1.08601 D10 2.07345 -0.00282 0.00000 0.00000 0.00000 2.07345 D11 -0.09015 -0.00079 0.00000 0.03520 0.03522 -0.05493 D12 -2.10893 -0.00078 0.00000 0.03534 0.03533 -2.07360 D13 -0.09000 -0.00079 0.00000 0.03513 0.03515 -0.05485 D14 -2.25360 0.00124 0.00000 0.07033 0.07037 -2.18323 D15 2.01081 0.00125 0.00000 0.07047 0.07048 2.08129 D16 -2.10899 -0.00078 0.00000 0.03508 0.03507 -2.07392 D17 2.01060 0.00124 0.00000 0.07029 0.07029 2.08089 D18 -0.00818 0.00125 0.00000 0.07043 0.07040 0.06221 D19 -3.13073 0.00000 0.00000 0.00773 0.00773 -3.12300 D20 -1.03311 0.00020 0.00000 0.00755 0.00755 -1.02556 D21 1.05449 0.00020 0.00000 0.00741 0.00741 1.06190 D22 -0.97748 -0.00021 0.00000 -0.01245 -0.01233 -0.98981 D23 1.12014 -0.00001 0.00000 -0.01263 -0.01250 1.10763 D24 -3.07545 -0.00001 0.00000 -0.01276 -0.01264 -3.08809 D25 1.02614 -0.00020 0.00000 -0.01228 -0.01241 1.01373 D26 3.12375 0.00000 0.00000 -0.01246 -0.01258 3.11117 D27 -1.07184 0.00000 0.00000 -0.01260 -0.01272 -1.08456 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.059618 0.001800 NO RMS Displacement 0.017057 0.001200 NO Predicted change in Energy=-2.548449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460795 -0.569194 0.073619 2 6 0 0.273961 0.304440 1.096970 3 6 0 1.617889 -0.303789 1.578707 4 6 0 2.836034 0.568961 1.255136 5 1 0 3.768431 0.100896 1.592355 6 1 0 2.921851 0.742449 0.175054 7 1 0 2.760633 1.549574 1.740960 8 1 0 1.756328 -1.292958 1.121110 9 1 0 1.583647 -0.480525 2.661310 10 1 0 0.457428 1.293297 0.655222 11 1 0 -0.386806 0.480950 1.955205 12 1 0 -1.396154 -0.102646 -0.257153 13 1 0 0.159132 -0.740972 -0.815324 14 1 0 -0.708770 -1.550483 0.496533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533085 0.000000 3 C 2.580050 1.551823 0.000000 4 C 3.682453 2.580544 1.533058 0.000000 5 H 4.543339 3.535274 2.188330 1.096433 0.000000 6 H 3.629462 2.837799 2.182927 1.097287 1.771166 7 H 4.200809 2.854579 2.183379 1.096956 1.770991 8 H 2.556698 2.179375 1.098643 2.156495 2.492681 9 H 3.299053 2.186002 1.097469 2.155741 2.500799 10 H 2.156448 1.098471 2.179490 2.557797 3.641810 11 H 2.156071 1.097423 2.185491 3.299173 4.188329 12 H 1.096346 2.188299 3.534869 4.544171 5.489540 13 H 1.097285 2.182415 2.837337 3.628847 4.419582 14 H 1.096940 2.183351 2.852839 4.199185 4.896244 6 7 8 9 10 6 H 0.000000 7 H 1.769040 0.000000 8 H 2.529100 3.077797 0.000000 9 H 3.076999 2.520644 1.749881 0.000000 10 H 2.570482 2.559152 2.931366 2.905030 0.000000 11 H 3.766236 3.330800 2.904392 2.303411 1.750027 12 H 4.421104 4.899098 3.640686 4.188010 2.493361 13 H 3.288466 4.306854 2.570117 3.766173 2.527792 14 H 4.306077 4.816192 2.555997 3.329601 3.077708 11 12 13 14 11 H 0.000000 12 H 2.500779 0.000000 13 H 3.076844 1.771420 0.000000 14 H 2.521529 1.771094 1.769048 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.9015308 3.7397065 3.7292695 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3408072122 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.20D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001793 -0.001702 0.005031 Rot= 1.000000 0.000121 -0.000001 -0.000314 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452694658 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134106 0.000073348 -0.000103952 2 6 -0.000130454 -0.000295521 0.000129983 3 6 -0.000017209 0.000235382 0.000091527 4 6 0.000050694 -0.000058244 -0.000141759 5 1 -0.000030883 0.000003969 0.000012359 6 1 0.000009421 0.000009819 0.000008616 7 1 -0.000007662 0.000016760 -0.000007539 8 1 0.000028436 0.000020409 -0.000019099 9 1 -0.000066495 -0.000068946 0.000011672 10 1 0.000073385 -0.000006827 -0.000009275 11 1 -0.000003674 0.000086314 0.000022178 12 1 -0.000016337 -0.000001678 -0.000009758 13 1 -0.000029582 -0.000013774 0.000006404 14 1 0.000006252 -0.000001013 0.000008643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295521 RMS 0.000080666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115894 RMS 0.000036188 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-04 DEPred=-2.55D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 4.0363D+00 5.1845D-01 Trust test= 1.00D+00 RLast= 1.73D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00314 0.01246 0.03762 0.04126 Eigenvalues --- 0.04270 0.04818 0.05126 0.05400 0.05529 Eigenvalues --- 0.07389 0.07738 0.10119 0.12148 0.12759 Eigenvalues --- 0.13275 0.14356 0.15607 0.15795 0.16690 Eigenvalues --- 0.20243 0.22347 0.28231 0.29042 0.30606 Eigenvalues --- 0.33144 0.33338 0.33465 0.33552 0.33727 Eigenvalues --- 0.33881 0.34107 0.34367 0.34586 0.34850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66401266D-07 EMin= 2.85651729D-03 Quartic linear search produced a step of 0.03075. Iteration 1 RMS(Cart)= 0.00080849 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 -0.00002 0.00000 -0.00019 -0.00020 2.89691 R2 2.07179 0.00002 0.00000 0.00007 0.00007 2.07186 R3 2.07357 -0.00002 0.00000 -0.00010 -0.00010 2.07347 R4 2.07292 0.00000 0.00000 0.00003 0.00003 2.07294 R5 2.93252 -0.00010 0.00002 -0.00032 -0.00030 2.93222 R6 2.07581 0.00001 0.00000 0.00011 0.00011 2.07592 R7 2.07383 0.00004 0.00000 0.00007 0.00006 2.07389 R8 2.89706 0.00003 -0.00001 0.00007 0.00006 2.89712 R9 2.07613 0.00000 0.00000 0.00006 0.00007 2.07620 R10 2.07392 0.00002 0.00000 0.00004 0.00003 2.07395 R11 2.07196 -0.00002 0.00000 -0.00008 -0.00008 2.07188 R12 2.07357 0.00000 -0.00001 -0.00002 -0.00003 2.07354 R13 2.07295 0.00001 0.00000 0.00005 0.00005 2.07300 A1 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A2 1.93822 0.00004 -0.00004 0.00019 0.00015 1.93837 A3 1.93988 -0.00002 0.00003 -0.00005 -0.00001 1.93987 A4 1.87990 -0.00002 0.00002 -0.00004 -0.00002 1.87988 A5 1.87983 0.00000 -0.00001 -0.00011 -0.00012 1.87971 A6 1.87550 -0.00001 0.00000 0.00000 -0.00001 1.87549 A7 1.98114 0.00003 0.00002 0.00022 0.00023 1.98137 A8 1.90138 -0.00001 -0.00086 0.00044 -0.00041 1.90097 A9 1.90192 0.00005 0.00083 0.00011 0.00094 1.90287 A10 1.91031 -0.00007 0.00003 -0.00106 -0.00104 1.90927 A11 1.91953 0.00001 -0.00001 0.00054 0.00052 1.92006 A12 1.84447 0.00000 -0.00001 -0.00028 -0.00028 1.84419 A13 1.98175 0.00001 0.00002 0.00007 0.00009 1.98184 A14 1.90998 0.00002 0.00000 -0.00014 -0.00015 1.90984 A15 1.92019 -0.00004 0.00001 0.00008 0.00008 1.92027 A16 1.90131 -0.00007 -0.00085 -0.00002 -0.00086 1.90045 A17 1.90146 0.00009 0.00083 0.00026 0.00109 1.90255 A18 1.84399 -0.00001 -0.00001 -0.00028 -0.00028 1.84371 A19 1.94740 -0.00003 0.00000 -0.00019 -0.00019 1.94722 A20 1.93896 0.00002 -0.00003 -0.00002 -0.00005 1.93891 A21 1.93994 0.00000 0.00003 0.00014 0.00017 1.94011 A22 1.87940 0.00001 0.00001 0.00011 0.00012 1.87952 A23 1.87954 0.00001 -0.00001 0.00006 0.00005 1.87959 A24 1.87546 -0.00001 0.00000 -0.00010 -0.00010 1.87537 D1 -3.12503 0.00004 0.00025 -0.00011 0.00015 -3.12488 D2 -0.99178 -0.00004 -0.00034 -0.00100 -0.00134 -0.99311 D3 1.01262 -0.00003 -0.00035 -0.00103 -0.00139 1.01123 D4 -1.02745 0.00005 0.00024 -0.00002 0.00022 -1.02723 D5 1.10581 -0.00003 -0.00035 -0.00092 -0.00126 1.10454 D6 3.11020 -0.00002 -0.00036 -0.00095 -0.00131 3.10889 D7 1.05953 0.00005 0.00024 0.00007 0.00030 1.05983 D8 -3.09040 -0.00003 -0.00036 -0.00083 -0.00118 -3.09158 D9 -1.08601 -0.00001 -0.00036 -0.00086 -0.00123 -1.08723 D10 2.07345 -0.00012 0.00000 0.00000 0.00000 2.07345 D11 -0.05493 -0.00004 0.00108 0.00008 0.00116 -0.05377 D12 -2.07360 -0.00002 0.00109 0.00045 0.00154 -2.07207 D13 -0.05485 -0.00007 0.00108 0.00006 0.00114 -0.05371 D14 -2.18323 0.00001 0.00216 0.00013 0.00230 -2.18093 D15 2.08129 0.00003 0.00217 0.00050 0.00267 2.08396 D16 -2.07392 -0.00003 0.00108 0.00070 0.00178 -2.07214 D17 2.08089 0.00005 0.00216 0.00077 0.00294 2.08382 D18 0.06221 0.00007 0.00217 0.00115 0.00331 0.06553 D19 -3.12300 0.00001 0.00024 -0.00112 -0.00089 -3.12388 D20 -1.02556 0.00001 0.00023 -0.00113 -0.00090 -1.02646 D21 1.06190 0.00001 0.00023 -0.00117 -0.00094 1.06096 D22 -0.98981 -0.00002 -0.00038 -0.00127 -0.00165 -0.99145 D23 1.10763 -0.00001 -0.00038 -0.00127 -0.00165 1.10598 D24 -3.08809 -0.00001 -0.00039 -0.00132 -0.00170 -3.08979 D25 1.01373 -0.00001 -0.00038 -0.00147 -0.00186 1.01187 D26 3.11117 -0.00001 -0.00039 -0.00148 -0.00187 3.10930 D27 -1.08456 -0.00001 -0.00039 -0.00152 -0.00191 -1.08647 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003155 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-4.605267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460894 -0.569242 0.073831 2 6 0 0.273927 0.304120 1.097211 3 6 0 1.617880 -0.303808 1.578738 4 6 0 2.835911 0.569193 1.255274 5 1 0 3.768162 0.101490 1.593269 6 1 0 2.922158 0.742072 0.175144 7 1 0 2.760071 1.550143 1.740410 8 1 0 1.756947 -1.292388 1.119974 9 1 0 1.583255 -0.482195 2.661077 10 1 0 0.458423 1.292519 0.654727 11 1 0 -0.386559 0.482255 1.955369 12 1 0 -1.396293 -0.102582 -0.256794 13 1 0 0.158835 -0.741029 -0.815182 14 1 0 -0.709013 -1.550550 0.496658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532980 0.000000 3 C 2.580020 1.551662 0.000000 4 C 3.682494 2.580506 1.533088 0.000000 5 H 4.543510 3.535082 2.188193 1.096393 0.000000 6 H 3.629718 2.838157 2.182907 1.097272 1.771199 7 H 4.200464 2.854329 2.183546 1.096982 1.771014 8 H 2.556594 2.179151 1.098678 2.155911 2.492366 9 H 3.298479 2.185934 1.097487 2.156582 2.500944 10 H 2.156093 1.098528 2.178624 2.556620 3.640575 11 H 2.156700 1.097456 2.185755 3.298788 4.187816 12 H 1.096383 2.188235 3.534814 4.544137 5.489624 13 H 1.097233 2.182390 2.837398 3.629078 4.420148 14 H 1.096955 2.183262 2.853015 4.199440 4.896620 6 7 8 9 10 6 H 0.000000 7 H 1.768985 0.000000 8 H 2.527736 3.077528 0.000000 9 H 3.077556 2.522483 1.749737 0.000000 10 H 2.569627 2.557863 2.929908 2.905219 0.000000 11 H 3.766207 3.329846 2.905487 2.303987 1.749912 12 H 4.421429 4.898539 3.640611 4.187575 2.493421 13 H 3.288812 4.306616 2.569589 3.765680 2.526995 14 H 4.306378 4.816198 2.556585 3.328751 3.077488 11 12 13 14 11 H 0.000000 12 H 2.501052 0.000000 13 H 3.077309 1.771394 0.000000 14 H 2.522718 1.771060 1.769014 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.9040591 3.7397750 3.7293444 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3437807712 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.20D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000127 -0.000086 0.000232 Rot= 1.000000 -0.000021 -0.000014 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452695133 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011178 0.000019029 -0.000030058 2 6 -0.000019985 -0.000047433 0.000019253 3 6 0.000005320 0.000044835 0.000026254 4 6 0.000002266 -0.000010909 -0.000026567 5 1 -0.000001439 0.000004017 0.000007032 6 1 -0.000000413 -0.000001833 0.000003867 7 1 -0.000000906 0.000002430 0.000000310 8 1 -0.000003403 0.000004657 0.000006077 9 1 -0.000002768 0.000000204 0.000007091 10 1 0.000003637 -0.000000945 -0.000000973 11 1 -0.000005881 0.000005335 -0.000003687 12 1 0.000004745 -0.000006709 -0.000005305 13 1 0.000003151 -0.000007836 -0.000002507 14 1 0.000004497 -0.000004842 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047433 RMS 0.000014225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030369 RMS 0.000007114 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.74D-07 DEPred=-4.61D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.75D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00283 0.00315 0.01238 0.03768 0.04093 Eigenvalues --- 0.04265 0.04824 0.05123 0.05398 0.05530 Eigenvalues --- 0.07374 0.07742 0.10106 0.12140 0.12758 Eigenvalues --- 0.13275 0.14250 0.15601 0.15837 0.16689 Eigenvalues --- 0.20194 0.22321 0.28178 0.29115 0.30654 Eigenvalues --- 0.33147 0.33311 0.33476 0.33549 0.33718 Eigenvalues --- 0.33880 0.34107 0.34367 0.34585 0.34849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03218 -0.03218 Iteration 1 RMS(Cart)= 0.00006621 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89691 0.00001 -0.00001 0.00001 0.00001 2.89692 R2 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07186 R3 2.07347 0.00000 0.00000 0.00001 0.00000 2.07347 R4 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 R5 2.93222 0.00000 -0.00001 -0.00001 -0.00002 2.93220 R6 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R7 2.07389 0.00000 0.00000 0.00001 0.00001 2.07390 R8 2.89712 0.00000 0.00000 -0.00001 -0.00001 2.89711 R9 2.07620 0.00000 0.00000 -0.00001 -0.00001 2.07619 R10 2.07395 0.00001 0.00000 0.00002 0.00002 2.07397 R11 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R12 2.07354 0.00000 0.00000 0.00000 -0.00001 2.07354 R13 2.07300 0.00000 0.00000 -0.00001 0.00000 2.07299 A1 1.94742 0.00000 0.00000 -0.00001 -0.00001 1.94741 A2 1.93837 0.00000 0.00000 0.00003 0.00003 1.93840 A3 1.93987 0.00000 0.00000 -0.00001 -0.00001 1.93986 A4 1.87988 0.00000 0.00000 0.00000 0.00000 1.87988 A5 1.87971 0.00000 0.00000 0.00001 0.00001 1.87971 A6 1.87549 0.00000 0.00000 -0.00002 -0.00002 1.87547 A7 1.98137 0.00001 0.00001 0.00006 0.00007 1.98144 A8 1.90097 -0.00001 -0.00001 0.00002 0.00000 1.90097 A9 1.90287 0.00001 0.00003 -0.00003 0.00000 1.90287 A10 1.90927 -0.00001 -0.00003 -0.00002 -0.00006 1.90921 A11 1.92006 0.00000 0.00002 0.00000 0.00002 1.92007 A12 1.84419 0.00000 -0.00001 -0.00003 -0.00004 1.84415 A13 1.98184 0.00001 0.00000 0.00005 0.00005 1.98189 A14 1.90984 -0.00001 0.00000 -0.00004 -0.00005 1.90979 A15 1.92027 0.00000 0.00000 0.00001 0.00001 1.92028 A16 1.90045 -0.00001 -0.00003 0.00002 -0.00001 1.90044 A17 1.90255 0.00001 0.00003 -0.00002 0.00002 1.90257 A18 1.84371 0.00000 -0.00001 -0.00002 -0.00003 1.84368 A19 1.94722 0.00000 -0.00001 -0.00001 -0.00002 1.94720 A20 1.93891 0.00000 0.00000 -0.00002 -0.00002 1.93889 A21 1.94011 0.00000 0.00001 0.00002 0.00003 1.94014 A22 1.87952 0.00000 0.00000 0.00000 0.00000 1.87952 A23 1.87959 0.00000 0.00000 -0.00001 -0.00001 1.87958 A24 1.87537 0.00000 0.00000 0.00002 0.00001 1.87538 D1 -3.12488 0.00001 0.00000 -0.00011 -0.00011 -3.12499 D2 -0.99311 0.00000 -0.00004 -0.00009 -0.00013 -0.99324 D3 1.01123 -0.00001 -0.00004 -0.00013 -0.00018 1.01105 D4 -1.02723 0.00001 0.00001 -0.00010 -0.00010 -1.02732 D5 1.10454 0.00000 -0.00004 -0.00008 -0.00012 1.10443 D6 3.10889 0.00000 -0.00004 -0.00012 -0.00016 3.10873 D7 1.05983 0.00001 0.00001 -0.00012 -0.00011 1.05973 D8 -3.09158 0.00000 -0.00004 -0.00009 -0.00013 -3.09171 D9 -1.08723 -0.00001 -0.00004 -0.00014 -0.00018 -1.08741 D10 2.07345 -0.00003 0.00000 0.00000 0.00000 2.07345 D11 -0.05377 -0.00002 0.00004 -0.00003 0.00001 -0.05376 D12 -2.07207 -0.00001 0.00005 0.00002 0.00007 -2.07200 D13 -0.05371 -0.00002 0.00004 -0.00005 -0.00001 -0.05372 D14 -2.18093 0.00000 0.00007 -0.00008 0.00000 -2.18093 D15 2.08396 0.00000 0.00009 -0.00003 0.00006 2.08402 D16 -2.07214 -0.00001 0.00006 0.00000 0.00006 -2.07208 D17 2.08382 0.00000 0.00009 -0.00002 0.00007 2.08389 D18 0.06553 0.00000 0.00011 0.00003 0.00013 0.06566 D19 -3.12388 0.00001 -0.00003 0.00004 0.00001 -3.12387 D20 -1.02646 0.00001 -0.00003 0.00002 0.00000 -1.02646 D21 1.06096 0.00001 -0.00003 0.00005 0.00002 1.06098 D22 -0.99145 0.00000 -0.00005 0.00004 -0.00002 -0.99147 D23 1.10598 0.00000 -0.00005 0.00002 -0.00004 1.10594 D24 -3.08979 0.00000 -0.00005 0.00004 -0.00001 -3.08980 D25 1.01187 0.00000 -0.00006 0.00001 -0.00005 1.01182 D26 3.10930 0.00000 -0.00006 -0.00001 -0.00007 3.10923 D27 -1.08647 0.00000 -0.00006 0.00002 -0.00005 -1.08652 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.145156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5517 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5788 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0603 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1465 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7091 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6994 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4579 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5241 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9176 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.0263 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.3931 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0111 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6643 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5509 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4255 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0233 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8876 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.008 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.6367 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5673 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0915 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1599 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6883 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6927 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4505 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.0427 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.9011 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9394 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.8558 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 63.2857 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.1263 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.724 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -177.1345 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.2939 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.7999 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -3.0809 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -118.7207 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -3.0774 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -124.9582 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 119.402 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -118.725 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 119.3942 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 3.7544 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9854 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.8116 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.7886 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -56.806 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 63.3679 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -177.032 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 57.9759 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 178.1497 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.2501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928773 RMS(Int)= 0.00636785 Iteration 2 RMS(Cart)= 0.00005834 RMS(Int)= 0.00636776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636776 Iteration 1 RMS(Cart)= 0.00609174 RMS(Int)= 0.00418544 Iteration 2 RMS(Cart)= 0.00399864 RMS(Int)= 0.00463292 Iteration 3 RMS(Cart)= 0.00262596 RMS(Int)= 0.00532506 Iteration 4 RMS(Cart)= 0.00172506 RMS(Int)= 0.00589438 Iteration 5 RMS(Cart)= 0.00113348 RMS(Int)= 0.00630435 Iteration 6 RMS(Cart)= 0.00074488 RMS(Int)= 0.00658626 Iteration 7 RMS(Cart)= 0.00048955 RMS(Int)= 0.00677624 Iteration 8 RMS(Cart)= 0.00032176 RMS(Int)= 0.00690296 Iteration 9 RMS(Cart)= 0.00021149 RMS(Int)= 0.00698701 Iteration 10 RMS(Cart)= 0.00013901 RMS(Int)= 0.00704257 Iteration 11 RMS(Cart)= 0.00009138 RMS(Int)= 0.00707922 Iteration 12 RMS(Cart)= 0.00006006 RMS(Int)= 0.00710337 Iteration 13 RMS(Cart)= 0.00003948 RMS(Int)= 0.00711927 Iteration 14 RMS(Cart)= 0.00002595 RMS(Int)= 0.00712973 Iteration 15 RMS(Cart)= 0.00001706 RMS(Int)= 0.00713661 Iteration 16 RMS(Cart)= 0.00001121 RMS(Int)= 0.00714113 Iteration 17 RMS(Cart)= 0.00000737 RMS(Int)= 0.00714411 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00714606 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00714735 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00714819 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00714875 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00714912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476740 -0.577074 0.081053 2 6 0 0.284804 0.309234 1.073381 3 6 0 1.624612 -0.308905 1.553442 4 6 0 2.843556 0.577027 1.270929 5 1 0 3.771913 0.107504 1.617036 6 1 0 2.949204 0.772309 0.196320 7 1 0 2.753002 1.547494 1.774335 8 1 0 1.756039 -1.297350 1.092148 9 1 0 1.589768 -0.489583 2.635403 10 1 0 0.476828 1.297498 0.633794 11 1 0 -0.375293 0.489676 1.931364 12 1 0 -1.414332 -0.108640 -0.240734 13 1 0 0.124444 -0.771252 -0.816096 14 1 0 -0.724996 -1.547940 0.527330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533038 0.000000 3 C 2.579830 1.551658 0.000000 4 C 3.711081 2.580301 1.533138 0.000000 5 H 4.569348 3.534994 2.188228 1.096397 0.000000 6 H 3.683912 2.843009 2.182967 1.097306 1.771228 7 H 4.220453 2.848969 2.183638 1.097007 1.771015 8 H 2.554684 2.178531 1.098676 2.174384 2.512543 9 H 3.286763 2.186539 1.097497 2.138091 2.480996 10 H 2.174588 1.098534 2.178002 2.554687 3.638741 11 H 2.138200 1.097462 2.186362 3.287065 4.176622 12 H 1.096383 2.188282 3.534735 4.569997 5.513181 13 H 1.097271 2.182497 2.842355 3.683355 4.471731 14 H 1.096985 2.183338 2.847591 4.219359 4.914280 6 7 8 9 10 6 H 0.000000 7 H 1.769050 0.000000 8 H 2.551400 3.090705 0.000000 9 H 3.064240 2.498847 1.749792 0.000000 10 H 2.565122 2.558183 2.929114 2.904950 0.000000 11 H 3.760657 3.306035 2.905223 2.305663 1.749964 12 H 4.472978 4.916295 3.638799 4.176349 2.513664 13 H 3.374438 4.358467 2.565205 3.760234 2.550702 14 H 4.358081 4.820083 2.556824 3.304879 3.090669 11 12 13 14 11 H 0.000000 12 H 2.481047 0.000000 13 H 3.064020 1.771420 0.000000 14 H 2.499097 1.771070 1.769064 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3417724 3.7106608 3.6931350 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2654363780 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.16D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002621 -0.000666 -0.007302 Rot= 1.000000 0.000046 0.000002 -0.000123 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452482884 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001414338 0.001320080 -0.002267793 2 6 -0.001826876 -0.001786343 0.002777251 3 6 -0.000346117 0.001788436 0.003321298 4 6 0.000347323 -0.001320001 -0.002646824 5 1 -0.000017707 0.000016570 0.000013503 6 1 0.000353852 0.000262377 -0.000058655 7 1 -0.000348132 -0.000260993 0.000078256 8 1 0.001739175 0.000965847 -0.000740797 9 1 -0.001632361 -0.001332393 0.000093919 10 1 -0.000878355 -0.000969538 -0.001690267 11 1 0.001199910 0.001338137 0.001105047 12 1 0.000012288 -0.000017359 0.000010370 13 1 -0.000229623 -0.000269222 -0.000277888 14 1 0.000212285 0.000264404 0.000282580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321298 RMS 0.001245106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285207 RMS 0.000752184 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00314 0.01237 0.03767 0.04096 Eigenvalues --- 0.04260 0.04824 0.05123 0.05399 0.05529 Eigenvalues --- 0.07365 0.07736 0.10100 0.12141 0.12758 Eigenvalues --- 0.13267 0.14283 0.15591 0.15837 0.16690 Eigenvalues --- 0.20230 0.22333 0.28176 0.29129 0.30648 Eigenvalues --- 0.33146 0.33310 0.33476 0.33550 0.33718 Eigenvalues --- 0.33879 0.34107 0.34369 0.34589 0.34849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91934627D-04 EMin= 2.83336982D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01697741 RMS(Int)= 0.00029964 Iteration 2 RMS(Cart)= 0.00029116 RMS(Int)= 0.00008911 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008911 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89702 0.00000 0.00000 -0.00010 -0.00010 2.89693 R2 2.07186 -0.00002 0.00000 -0.00016 -0.00016 2.07171 R3 2.07354 0.00015 0.00000 -0.00009 -0.00009 2.07345 R4 2.07300 -0.00017 0.00000 0.00013 0.00013 2.07313 R5 2.93221 0.00006 0.00000 -0.00008 -0.00008 2.93212 R6 2.07593 -0.00035 0.00000 0.00021 0.00021 2.07614 R7 2.07390 0.00036 0.00000 0.00014 0.00014 2.07404 R8 2.89721 0.00000 0.00000 -0.00043 -0.00043 2.89679 R9 2.07620 -0.00035 0.00000 0.00003 0.00003 2.07622 R10 2.07397 0.00036 0.00000 0.00022 0.00022 2.07419 R11 2.07189 -0.00002 0.00000 0.00004 0.00004 2.07193 R12 2.07361 0.00014 0.00000 -0.00027 -0.00027 2.07334 R13 2.07304 -0.00017 0.00000 -0.00001 -0.00001 2.07303 A1 1.94741 -0.00001 0.00000 -0.00016 -0.00016 1.94725 A2 1.93840 0.00075 0.00000 -0.00043 -0.00043 1.93797 A3 1.93988 -0.00072 0.00000 0.00075 0.00075 1.94063 A4 1.87987 -0.00024 0.00000 0.00042 0.00042 1.88029 A5 1.87969 0.00023 0.00000 -0.00017 -0.00017 1.87952 A6 1.87549 -0.00001 0.00000 -0.00041 -0.00041 1.87507 A7 1.98109 0.00002 0.00000 0.00185 0.00167 1.98276 A8 1.92615 -0.00201 0.00000 -0.02728 -0.02724 1.89890 A9 1.87792 0.00197 0.00000 0.02681 0.02682 1.90474 A10 1.90843 0.00111 0.00000 -0.00034 -0.00051 1.90792 A11 1.92088 -0.00108 0.00000 0.00002 -0.00020 1.92068 A12 1.84426 -0.00002 0.00000 -0.00093 -0.00072 1.84354 A13 1.98155 0.00000 0.00000 0.00132 0.00114 1.98269 A14 1.90900 0.00111 0.00000 -0.00034 -0.00053 1.90848 A15 1.92109 -0.00107 0.00000 0.00031 0.00009 1.92118 A16 1.92560 -0.00200 0.00000 -0.02723 -0.02719 1.89840 A17 1.87762 0.00197 0.00000 0.02699 0.02700 1.90463 A18 1.84378 -0.00002 0.00000 -0.00086 -0.00065 1.84314 A19 1.94720 0.00000 0.00000 -0.00020 -0.00020 1.94700 A20 1.93890 0.00074 0.00000 -0.00122 -0.00122 1.93768 A21 1.94015 -0.00073 0.00000 0.00118 0.00118 1.94132 A22 1.87951 -0.00024 0.00000 0.00046 0.00046 1.87997 A23 1.87956 0.00023 0.00000 -0.00038 -0.00038 1.87918 A24 1.87539 -0.00001 0.00000 0.00017 0.00017 1.87557 D1 -3.13660 -0.00010 0.00000 0.00714 0.00715 -3.12945 D2 -0.98735 -0.00016 0.00000 -0.01274 -0.01263 -0.99998 D3 1.01678 -0.00014 0.00000 -0.01317 -0.01329 1.00348 D4 -1.03894 0.00010 0.00000 0.00726 0.00728 -1.03166 D5 1.11031 0.00004 0.00000 -0.01262 -0.01250 1.09781 D6 3.11445 0.00006 0.00000 -0.01304 -0.01317 3.10128 D7 1.04814 0.00011 0.00000 0.00695 0.00696 1.05510 D8 -3.08579 0.00004 0.00000 -0.01293 -0.01281 -3.09861 D9 -1.08166 0.00006 0.00000 -0.01335 -0.01348 -1.09514 D10 2.13628 -0.00229 0.00000 0.00000 0.00000 2.13628 D11 -0.02271 -0.00052 0.00000 0.03480 0.03482 0.01211 D12 -2.04108 -0.00053 0.00000 0.03586 0.03585 -2.00524 D13 -0.02267 -0.00052 0.00000 0.03447 0.03448 0.01182 D14 -2.18166 0.00125 0.00000 0.06927 0.06930 -2.11236 D15 2.08316 0.00124 0.00000 0.07033 0.07033 2.15349 D16 -2.04116 -0.00052 0.00000 0.03577 0.03575 -2.00541 D17 2.08303 0.00124 0.00000 0.07057 0.07057 2.15360 D18 0.06466 0.00124 0.00000 0.07163 0.07160 0.13626 D19 -3.13549 -0.00010 0.00000 0.00820 0.00821 -3.12728 D20 -1.03808 0.00010 0.00000 0.00782 0.00783 -1.03025 D21 1.04938 0.00010 0.00000 0.00801 0.00802 1.05741 D22 -0.98557 -0.00016 0.00000 -0.01205 -0.01194 -0.99751 D23 1.11183 0.00004 0.00000 -0.01243 -0.01231 1.09952 D24 -3.08388 0.00004 0.00000 -0.01224 -0.01212 -3.09601 D25 1.01755 -0.00014 0.00000 -0.01227 -0.01240 1.00515 D26 3.11495 0.00006 0.00000 -0.01265 -0.01278 3.10217 D27 -1.08076 0.00006 0.00000 -0.01246 -0.01259 -1.09335 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.059280 0.001800 NO RMS Displacement 0.016988 0.001200 NO Predicted change in Energy=-2.532388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478469 -0.579667 0.085581 2 6 0 0.282797 0.307489 1.077287 3 6 0 1.623839 -0.307227 1.558156 4 6 0 2.841744 0.579782 1.275760 5 1 0 3.771246 0.107820 1.615481 6 1 0 2.942197 0.780065 0.201721 7 1 0 2.754625 1.547827 1.784398 8 1 0 1.774137 -1.279974 1.070004 9 1 0 1.576162 -0.520875 2.633721 10 1 0 0.477537 1.280128 0.604978 11 1 0 -0.363371 0.521046 1.938356 12 1 0 -1.413060 -0.108869 -0.241167 13 1 0 0.125553 -0.779248 -0.808411 14 1 0 -0.732127 -1.548297 0.533840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532988 0.000000 3 C 2.581163 1.551614 0.000000 4 C 3.712770 2.581036 1.532913 0.000000 5 H 4.568732 3.535364 2.187899 1.096418 0.000000 6 H 3.682840 2.839428 2.181785 1.097162 1.771427 7 H 4.226714 2.854536 2.184282 1.097002 1.770783 8 H 2.556121 2.178116 1.098690 2.154255 2.492381 9 H 3.273833 2.186657 1.097615 2.158055 2.500093 10 H 2.154660 1.098647 2.177671 2.555368 3.639222 11 H 2.158145 1.097533 2.186228 3.273415 4.167740 12 H 1.096300 2.188059 3.535487 4.569318 5.511000 13 H 1.097222 2.182104 2.840476 3.683534 4.466902 14 H 1.097052 2.183883 2.853078 4.225129 4.918642 6 7 8 9 10 6 H 0.000000 7 H 1.769042 0.000000 8 H 2.522309 3.077041 0.000000 9 H 3.077844 2.527776 1.749468 0.000000 10 H 2.547003 2.578337 2.907154 2.926839 0.000000 11 H 3.742963 3.286317 2.926884 2.308878 1.749636 12 H 4.467058 4.921092 3.639901 4.167754 2.493919 13 H 3.374212 4.364626 2.548920 3.744235 2.522418 14 H 4.362594 4.827765 2.576980 3.285315 3.077066 11 12 13 14 11 H 0.000000 12 H 2.499792 0.000000 13 H 3.078074 1.771582 0.000000 14 H 2.528008 1.770949 1.768810 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3499693 3.7093575 3.6920076 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2642086789 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.14D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001689 -0.001738 0.004922 Rot= 1.000000 0.000114 0.000018 -0.000330 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452738100 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056881 -0.000297117 0.000375014 2 6 0.000284175 0.000470716 -0.000216277 3 6 -0.000165027 -0.000454274 -0.000305867 4 6 -0.000039397 0.000170360 0.000348514 5 1 -0.000018215 0.000010770 0.000003024 6 1 0.000030711 0.000031576 -0.000009747 7 1 -0.000033331 0.000035914 -0.000005871 8 1 0.000085943 -0.000013410 -0.000064736 9 1 -0.000085206 -0.000010846 -0.000073253 10 1 -0.000023266 -0.000036222 -0.000080831 11 1 0.000065261 0.000035977 0.000007296 12 1 -0.000028978 0.000014945 -0.000003804 13 1 0.000007388 0.000028848 0.000023088 14 1 -0.000023178 0.000012762 0.000003449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470716 RMS 0.000162354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395775 RMS 0.000096173 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-04 DEPred=-2.53D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 4.0363D+00 5.1992D-01 Trust test= 1.01D+00 RLast= 1.73D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00315 0.01242 0.03765 0.04092 Eigenvalues --- 0.04265 0.04823 0.05123 0.05399 0.05530 Eigenvalues --- 0.07376 0.07747 0.10026 0.12142 0.12758 Eigenvalues --- 0.13276 0.14237 0.15605 0.15782 0.16699 Eigenvalues --- 0.20145 0.22317 0.28180 0.29115 0.30653 Eigenvalues --- 0.33148 0.33317 0.33495 0.33549 0.33726 Eigenvalues --- 0.33878 0.34107 0.34370 0.34585 0.34849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.51680485D-07 EMin= 2.83666366D-03 Quartic linear search produced a step of 0.03912. Iteration 1 RMS(Cart)= 0.00105265 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000364 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89693 -0.00008 0.00000 -0.00017 -0.00018 2.89675 R2 2.07171 0.00004 -0.00001 0.00013 0.00012 2.07183 R3 2.07345 -0.00002 0.00000 -0.00008 -0.00009 2.07336 R4 2.07313 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R5 2.93212 -0.00013 0.00000 -0.00034 -0.00034 2.93178 R6 2.07614 0.00000 0.00001 0.00000 0.00001 2.07615 R7 2.07404 -0.00002 0.00001 -0.00013 -0.00012 2.07391 R8 2.89679 0.00003 -0.00002 0.00018 0.00016 2.89695 R9 2.07622 0.00006 0.00000 0.00018 0.00018 2.07640 R10 2.07419 -0.00007 0.00001 -0.00026 -0.00025 2.07394 R11 2.07193 -0.00002 0.00000 -0.00005 -0.00005 2.07188 R12 2.07334 0.00002 -0.00001 0.00004 0.00003 2.07337 R13 2.07303 0.00003 0.00000 0.00012 0.00012 2.07315 A1 1.94725 -0.00002 -0.00001 0.00003 0.00002 1.94728 A2 1.93797 -0.00004 -0.00002 -0.00046 -0.00048 1.93750 A3 1.94063 0.00002 0.00003 0.00032 0.00035 1.94097 A4 1.88029 0.00002 0.00002 -0.00002 0.00000 1.88029 A5 1.87952 -0.00001 -0.00001 -0.00015 -0.00015 1.87937 A6 1.87507 0.00003 -0.00002 0.00029 0.00027 1.87534 A7 1.98276 -0.00016 0.00007 -0.00092 -0.00086 1.98190 A8 1.89890 0.00017 -0.00107 0.00006 -0.00100 1.89790 A9 1.90474 -0.00007 0.00105 0.00025 0.00130 1.90604 A10 1.90792 0.00008 -0.00002 0.00008 0.00005 1.90797 A11 1.92068 0.00002 -0.00001 0.00034 0.00033 1.92101 A12 1.84354 -0.00002 -0.00003 0.00027 0.00025 1.84379 A13 1.98269 -0.00011 0.00004 -0.00073 -0.00069 1.98199 A14 1.90848 0.00008 -0.00002 0.00031 0.00028 1.90876 A15 1.92118 -0.00003 0.00000 0.00004 0.00004 1.92122 A16 1.89840 0.00014 -0.00106 0.00001 -0.00105 1.89735 A17 1.90463 -0.00007 0.00106 0.00013 0.00119 1.90582 A18 1.84314 -0.00001 -0.00003 0.00030 0.00029 1.84342 A19 1.94700 0.00000 -0.00001 0.00016 0.00015 1.94715 A20 1.93768 0.00006 -0.00005 0.00013 0.00009 1.93777 A21 1.94132 -0.00004 0.00005 -0.00015 -0.00010 1.94122 A22 1.87997 -0.00002 0.00002 0.00001 0.00003 1.88001 A23 1.87918 0.00002 -0.00001 0.00008 0.00006 1.87924 A24 1.87557 -0.00002 0.00001 -0.00024 -0.00024 1.87533 D1 -3.12945 -0.00008 0.00028 0.00067 0.00095 -3.12850 D2 -0.99998 0.00003 -0.00049 0.00020 -0.00029 -1.00027 D3 1.00348 0.00006 -0.00052 0.00069 0.00016 1.00365 D4 -1.03166 -0.00010 0.00028 0.00036 0.00065 -1.03102 D5 1.09781 0.00002 -0.00049 -0.00012 -0.00060 1.09721 D6 3.10128 0.00005 -0.00052 0.00038 -0.00014 3.10113 D7 1.05510 -0.00008 0.00027 0.00062 0.00090 1.05600 D8 -3.09861 0.00004 -0.00050 0.00015 -0.00035 -3.09895 D9 -1.09514 0.00007 -0.00053 0.00064 0.00011 -1.09504 D10 2.13628 0.00040 0.00000 0.00000 0.00000 2.13628 D11 0.01211 0.00023 0.00136 0.00025 0.00162 0.01372 D12 -2.00524 0.00021 0.00140 -0.00031 0.00109 -2.00415 D13 0.01182 0.00023 0.00135 0.00049 0.00184 0.01366 D14 -2.11236 0.00007 0.00271 0.00074 0.00346 -2.10890 D15 2.15349 0.00005 0.00275 0.00018 0.00293 2.15641 D16 -2.00541 0.00020 0.00140 -0.00007 0.00132 -2.00409 D17 2.15360 0.00004 0.00276 0.00018 0.00294 2.15654 D18 0.13626 0.00001 0.00280 -0.00039 0.00241 0.13867 D19 -3.12728 -0.00011 0.00032 -0.00146 -0.00114 -3.12842 D20 -1.03025 -0.00010 0.00031 -0.00124 -0.00094 -1.03119 D21 1.05741 -0.00011 0.00031 -0.00156 -0.00125 1.05616 D22 -0.99751 0.00002 -0.00047 -0.00154 -0.00201 -0.99951 D23 1.09952 0.00004 -0.00048 -0.00133 -0.00181 1.09771 D24 -3.09601 0.00003 -0.00047 -0.00165 -0.00212 -3.09812 D25 1.00515 0.00005 -0.00049 -0.00111 -0.00160 1.00355 D26 3.10217 0.00007 -0.00050 -0.00089 -0.00140 3.10078 D27 -1.09335 0.00006 -0.00049 -0.00121 -0.00171 -1.09506 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003682 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-6.890632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477988 -0.579597 0.086136 2 6 0 0.282792 0.307677 1.077966 3 6 0 1.623516 -0.307708 1.558281 4 6 0 2.841159 0.579718 1.275605 5 1 0 3.770864 0.108486 1.615691 6 1 0 2.941682 0.779679 0.201495 7 1 0 2.753374 1.548070 1.783677 8 1 0 1.774425 -1.279661 1.068523 9 1 0 1.575592 -0.522823 2.633406 10 1 0 0.477993 1.279592 0.604350 11 1 0 -0.362817 0.522475 1.939061 12 1 0 -1.412221 -0.108606 -0.241570 13 1 0 0.126888 -0.779242 -0.807208 14 1 0 -0.732450 -1.548061 0.534292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532895 0.000000 3 C 2.580203 1.551432 0.000000 4 C 3.711548 2.580370 1.532999 0.000000 5 H 4.567903 3.534894 2.188063 1.096390 0.000000 6 H 3.681723 2.839135 2.181935 1.097179 1.771439 7 H 4.224964 2.853136 2.184330 1.097064 1.770850 8 H 2.555100 2.178234 1.098785 2.153624 2.492412 9 H 3.272461 2.186426 1.097482 2.158908 2.500702 10 H 2.153840 1.098651 2.177550 2.554400 3.638310 11 H 2.158971 1.097467 2.186256 3.272448 4.166926 12 H 1.096365 2.188044 3.534799 4.568025 5.510075 13 H 1.097177 2.181646 2.838622 3.681324 4.465093 14 H 1.097049 2.184047 2.852648 4.224651 4.918680 6 7 8 9 10 6 H 0.000000 7 H 1.768951 0.000000 8 H 2.520934 3.076663 0.000000 9 H 3.078459 2.529389 1.749628 0.000000 10 H 2.545971 2.576869 2.906195 2.927540 0.000000 11 H 3.742326 3.284302 2.928026 2.309155 1.749754 12 H 4.465628 4.919186 3.639015 4.167025 2.493107 13 H 3.372058 4.362052 2.546206 3.741967 2.520826 14 H 4.362153 4.826797 2.577181 3.283969 3.076638 11 12 13 14 11 H 0.000000 12 H 2.500932 0.000000 13 H 3.078355 1.771598 0.000000 14 H 2.529254 1.770899 1.768945 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3413952 3.7115728 3.6940908 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2780242352 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.14D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000226 -0.000012 0.000451 Rot= 1.000000 -0.000023 -0.000029 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452738778 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262633 -0.000268334 0.000417449 2 6 0.000348385 0.000433482 -0.000403963 3 6 -0.000021194 -0.000428660 -0.000520797 4 6 -0.000050437 0.000243211 0.000504491 5 1 0.000000533 0.000003276 0.000004696 6 1 0.000001965 -0.000000672 0.000000989 7 1 -0.000007724 0.000004923 -0.000005606 8 1 -0.000002384 0.000002454 0.000005732 9 1 -0.000008306 0.000010820 0.000001271 10 1 -0.000005152 -0.000001107 -0.000007047 11 1 0.000005219 -0.000000831 0.000001461 12 1 -0.000004356 -0.000004351 -0.000004862 13 1 0.000007693 0.000002465 0.000005552 14 1 -0.000001611 0.000003324 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520797 RMS 0.000192725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505533 RMS 0.000108086 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.79D-07 DEPred=-6.89D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 8.79D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00280 0.00313 0.01290 0.03775 0.04102 Eigenvalues --- 0.04263 0.04814 0.05118 0.05397 0.05530 Eigenvalues --- 0.07371 0.07744 0.09711 0.12155 0.12759 Eigenvalues --- 0.13298 0.14310 0.15594 0.15740 0.16607 Eigenvalues --- 0.20754 0.22293 0.28147 0.29009 0.30815 Eigenvalues --- 0.33145 0.33321 0.33447 0.33549 0.33726 Eigenvalues --- 0.33877 0.34110 0.34396 0.34589 0.34837 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.88734443D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98477 0.01523 Iteration 1 RMS(Cart)= 0.00023253 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89675 0.00000 0.00000 0.00001 0.00001 2.89676 R2 2.07183 0.00001 0.00000 0.00002 0.00002 2.07185 R3 2.07336 0.00000 0.00000 -0.00001 -0.00001 2.07335 R4 2.07312 0.00000 0.00000 -0.00002 -0.00002 2.07311 R5 2.93178 0.00000 0.00001 -0.00002 -0.00002 2.93176 R6 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 R7 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 R8 2.89695 0.00001 0.00000 0.00002 0.00002 2.89697 R9 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R10 2.07394 0.00000 0.00000 -0.00001 -0.00001 2.07393 R11 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R12 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 R13 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 A1 1.94728 0.00000 0.00000 -0.00002 -0.00002 1.94725 A2 1.93750 -0.00001 0.00001 -0.00009 -0.00008 1.93741 A3 1.94097 0.00000 -0.00001 0.00004 0.00004 1.94101 A4 1.88029 0.00000 0.00000 0.00002 0.00002 1.88031 A5 1.87937 0.00000 0.00000 -0.00003 -0.00002 1.87934 A6 1.87534 0.00001 0.00000 0.00008 0.00008 1.87542 A7 1.98190 0.00001 0.00001 0.00006 0.00007 1.98197 A8 1.89790 0.00020 0.00002 -0.00005 -0.00003 1.89787 A9 1.90604 -0.00020 -0.00002 0.00005 0.00003 1.90608 A10 1.90797 0.00000 0.00000 0.00007 0.00007 1.90804 A11 1.92101 -0.00001 0.00000 -0.00016 -0.00016 1.92084 A12 1.84379 0.00000 0.00000 0.00002 0.00001 1.84380 A13 1.98199 0.00002 0.00001 0.00014 0.00015 1.98214 A14 1.90876 -0.00001 0.00000 -0.00001 -0.00002 1.90874 A15 1.92122 -0.00001 0.00000 -0.00012 -0.00012 1.92110 A16 1.89735 0.00020 0.00002 -0.00003 -0.00001 1.89734 A17 1.90582 -0.00021 -0.00002 0.00000 -0.00002 1.90580 A18 1.84342 0.00000 0.00000 0.00002 0.00001 1.84343 A19 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A20 1.93777 0.00000 0.00000 0.00001 0.00001 1.93778 A21 1.94122 0.00000 0.00000 -0.00002 -0.00002 1.94120 A22 1.88001 0.00000 0.00000 0.00000 0.00000 1.88001 A23 1.87924 0.00000 0.00000 0.00003 0.00003 1.87927 A24 1.87533 0.00000 0.00000 -0.00003 -0.00002 1.87530 D1 -3.12850 -0.00010 -0.00001 -0.00027 -0.00028 -3.12878 D2 -1.00027 0.00005 0.00000 -0.00016 -0.00016 -1.00043 D3 1.00365 0.00005 0.00000 -0.00014 -0.00015 1.00350 D4 -1.03102 -0.00010 -0.00001 -0.00032 -0.00033 -1.03134 D5 1.09721 0.00005 0.00001 -0.00022 -0.00021 1.09701 D6 3.10113 0.00005 0.00000 -0.00019 -0.00019 3.10094 D7 1.05600 -0.00010 -0.00001 -0.00025 -0.00026 1.05574 D8 -3.09895 0.00005 0.00001 -0.00015 -0.00014 -3.09910 D9 -1.09504 0.00005 0.00000 -0.00012 -0.00013 -1.09516 D10 2.13628 0.00051 0.00000 0.00000 0.00000 2.13628 D11 0.01372 0.00025 -0.00002 -0.00005 -0.00007 0.01365 D12 -2.00415 0.00025 -0.00002 0.00001 -0.00001 -2.00416 D13 0.01366 0.00025 -0.00003 -0.00003 -0.00006 0.01360 D14 -2.10890 -0.00001 -0.00005 -0.00008 -0.00013 -2.10903 D15 2.15641 -0.00001 -0.00004 -0.00002 -0.00007 2.15634 D16 -2.00409 0.00025 -0.00002 -0.00001 -0.00003 -2.00411 D17 2.15654 -0.00001 -0.00004 -0.00005 -0.00010 2.15645 D18 0.13867 0.00000 -0.00004 0.00000 -0.00003 0.13864 D19 -3.12842 -0.00010 0.00002 -0.00037 -0.00035 -3.12877 D20 -1.03119 -0.00010 0.00001 -0.00036 -0.00034 -1.03153 D21 1.05616 -0.00010 0.00002 -0.00040 -0.00038 1.05578 D22 -0.99951 0.00005 0.00003 -0.00031 -0.00028 -0.99979 D23 1.09771 0.00005 0.00003 -0.00030 -0.00027 1.09744 D24 -3.09812 0.00004 0.00003 -0.00034 -0.00031 -3.09843 D25 1.00355 0.00005 0.00002 -0.00031 -0.00028 1.00327 D26 3.10078 0.00005 0.00002 -0.00030 -0.00027 3.10050 D27 -1.09506 0.00005 0.00003 -0.00034 -0.00031 -1.09537 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-9.985945D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5514 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.533 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5707 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0103 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2095 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7324 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6797 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5545 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.7418 -DE/DX = 0.0002 ! ! A9 A(1,2,11) 109.2081 -DE/DX = -0.0002 ! ! A10 A(3,2,10) 109.3185 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0656 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6415 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5599 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3638 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.078 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7104 -DE/DX = 0.0002 ! ! A17 A(4,3,9) 109.1952 -DE/DX = -0.0002 ! ! A18 A(8,3,9) 105.6203 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5633 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0259 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2238 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7165 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6725 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4484 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.2498 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) -57.3113 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.5048 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -59.0729 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 62.8657 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 177.6818 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.5045 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) -177.557 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.7409 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 122.3999 -DE/DX = 0.0005 ! ! D11 D(1,2,3,8) 0.7863 -DE/DX = 0.0002 ! ! D12 D(1,2,3,9) -114.8292 -DE/DX = 0.0003 ! ! D13 D(10,2,3,4) 0.7825 -DE/DX = 0.0002 ! ! D14 D(10,2,3,8) -120.8311 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 123.5533 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -114.8256 -DE/DX = 0.0003 ! ! D17 D(11,2,3,8) 123.5608 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 7.9452 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.2452 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -59.0829 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 60.5133 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -57.2679 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.8944 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -177.5094 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 57.4991 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 177.6614 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.7423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00926464 RMS(Int)= 0.00636778 Iteration 2 RMS(Cart)= 0.00005912 RMS(Int)= 0.00636769 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636769 Iteration 1 RMS(Cart)= 0.00607695 RMS(Int)= 0.00418551 Iteration 2 RMS(Cart)= 0.00398909 RMS(Int)= 0.00463298 Iteration 3 RMS(Cart)= 0.00261976 RMS(Int)= 0.00532513 Iteration 4 RMS(Cart)= 0.00172101 RMS(Int)= 0.00589448 Iteration 5 RMS(Cart)= 0.00113083 RMS(Int)= 0.00630447 Iteration 6 RMS(Cart)= 0.00074314 RMS(Int)= 0.00658639 Iteration 7 RMS(Cart)= 0.00048841 RMS(Int)= 0.00677638 Iteration 8 RMS(Cart)= 0.00032101 RMS(Int)= 0.00690310 Iteration 9 RMS(Cart)= 0.00021100 RMS(Int)= 0.00698715 Iteration 10 RMS(Cart)= 0.00013869 RMS(Int)= 0.00704271 Iteration 11 RMS(Cart)= 0.00009116 RMS(Int)= 0.00707937 Iteration 12 RMS(Cart)= 0.00005992 RMS(Int)= 0.00710352 Iteration 13 RMS(Cart)= 0.00003939 RMS(Int)= 0.00711941 Iteration 14 RMS(Cart)= 0.00002589 RMS(Int)= 0.00712988 Iteration 15 RMS(Cart)= 0.00001702 RMS(Int)= 0.00713676 Iteration 16 RMS(Cart)= 0.00001119 RMS(Int)= 0.00714128 Iteration 17 RMS(Cart)= 0.00000735 RMS(Int)= 0.00714426 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00714621 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00714750 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00714834 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00714890 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00714926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493420 -0.586979 0.093738 2 6 0 0.293688 0.312452 1.053654 3 6 0 1.630514 -0.312437 1.532542 4 6 0 2.848290 0.587058 1.291271 5 1 0 3.773950 0.114199 1.640040 6 1 0 2.968479 0.808906 0.223458 7 1 0 2.745035 1.544644 1.816604 8 1 0 1.774351 -1.284320 1.040520 9 1 0 1.582173 -0.529489 2.607256 10 1 0 0.495674 1.284302 0.582754 11 1 0 -0.351291 0.529142 1.914747 12 1 0 -1.430045 -0.114381 -0.224747 13 1 0 0.092373 -0.808446 -0.807184 14 1 0 -0.746961 -1.544651 0.565053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532956 0.000000 3 C 2.580044 1.551426 0.000000 4 C 3.738914 2.580283 1.533063 0.000000 5 H 4.592728 3.534880 2.188125 1.096395 0.000000 6 H 3.734979 2.844327 2.182031 1.097217 1.771469 7 H 4.242603 2.847717 2.184399 1.097091 1.770880 8 H 2.554499 2.177662 1.098786 2.172160 2.512703 9 H 3.260240 2.186947 1.097478 2.140455 2.480671 10 H 2.172357 1.098652 2.177047 2.554006 3.637868 11 H 2.140561 1.097467 2.186752 3.260275 4.155148 12 H 1.096380 2.188093 3.534730 4.592873 5.532743 13 H 1.097207 2.181664 2.843629 3.734438 4.515993 14 H 1.097067 2.184150 2.847240 4.242335 4.934168 6 7 8 9 10 6 H 0.000000 7 H 1.768998 0.000000 8 H 2.544627 3.089915 0.000000 9 H 3.065230 2.505874 1.749676 0.000000 10 H 2.543592 2.578718 2.905577 2.927272 0.000000 11 H 3.736254 3.260078 2.927673 2.310531 1.749805 12 H 4.516676 4.934650 3.638381 4.155240 2.513318 13 H 3.456883 4.411113 2.543525 3.735737 2.544440 14 H 4.411396 4.827438 2.578925 3.259757 3.089891 11 12 13 14 11 H 0.000000 12 H 2.480982 0.000000 13 H 3.065109 1.771642 0.000000 14 H 2.505763 1.770892 1.769043 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.7861026 3.6934662 3.6501790 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2028013086 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.11D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002665 -0.000580 -0.007442 Rot= 1.000000 0.000041 0.000000 -0.000106 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452624432 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001156232 0.000983872 -0.001850390 2 6 -0.001423011 -0.001237598 0.002440582 3 6 -0.000435691 0.001229813 0.002798125 4 6 0.000287935 -0.000979608 -0.002148860 5 1 -0.000023546 0.000014327 0.000006551 6 1 0.000352058 0.000262570 -0.000055039 7 1 -0.000357572 -0.000271051 0.000063977 8 1 0.001729740 0.000997682 -0.000703980 9 1 -0.001632422 -0.001324779 0.000031020 10 1 -0.000899569 -0.000995066 -0.001659865 11 1 0.001240198 0.001338615 0.001055790 12 1 0.000019104 -0.000015702 0.000010192 13 1 -0.000234082 -0.000271361 -0.000266625 14 1 0.000220626 0.000268286 0.000278522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798125 RMS 0.001081636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777954 RMS 0.000683322 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00313 0.01289 0.03775 0.04103 Eigenvalues --- 0.04258 0.04814 0.05118 0.05397 0.05529 Eigenvalues --- 0.07362 0.07738 0.09711 0.12157 0.12759 Eigenvalues --- 0.13290 0.14338 0.15582 0.15741 0.16609 Eigenvalues --- 0.20783 0.22312 0.28145 0.29021 0.30807 Eigenvalues --- 0.33144 0.33320 0.33447 0.33550 0.33726 Eigenvalues --- 0.33877 0.34110 0.34398 0.34593 0.34836 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97384639D-04 EMin= 2.79498819D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01649615 RMS(Int)= 0.00029419 Iteration 2 RMS(Cart)= 0.00028378 RMS(Int)= 0.00008889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008889 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89687 -0.00003 0.00000 -0.00013 -0.00013 2.89673 R2 2.07186 -0.00002 0.00000 0.00026 0.00026 2.07212 R3 2.07342 0.00015 0.00000 -0.00036 -0.00036 2.07306 R4 2.07316 -0.00017 0.00000 -0.00016 -0.00016 2.07300 R5 2.93177 -0.00003 0.00000 -0.00088 -0.00088 2.93089 R6 2.07615 -0.00034 0.00000 0.00021 0.00021 2.07636 R7 2.07391 0.00037 0.00000 0.00007 0.00007 2.07398 R8 2.89707 -0.00003 0.00000 -0.00004 -0.00004 2.89703 R9 2.07641 -0.00034 0.00000 0.00017 0.00017 2.07657 R10 2.07393 0.00036 0.00000 -0.00010 -0.00010 2.07383 R11 2.07189 -0.00002 0.00000 0.00001 0.00001 2.07189 R12 2.07344 0.00015 0.00000 -0.00017 -0.00017 2.07327 R13 2.07320 -0.00017 0.00000 0.00006 0.00006 2.07326 A1 1.94726 -0.00001 0.00000 -0.00039 -0.00039 1.94687 A2 1.93742 0.00074 0.00000 -0.00205 -0.00205 1.93537 A3 1.94102 -0.00073 0.00000 0.00144 0.00144 1.94246 A4 1.88030 -0.00024 0.00000 0.00068 0.00068 1.88098 A5 1.87932 0.00024 0.00000 -0.00062 -0.00062 1.87870 A6 1.87543 0.00000 0.00000 0.00100 0.00100 1.87643 A7 1.98166 -0.00005 0.00000 0.00155 0.00137 1.98303 A8 1.92305 -0.00178 0.00000 -0.02790 -0.02785 1.89520 A9 1.88116 0.00178 0.00000 0.02792 0.02795 1.90911 A10 1.90729 0.00111 0.00000 0.00098 0.00080 1.90810 A11 1.92169 -0.00106 0.00000 -0.00240 -0.00262 1.91907 A12 1.84387 -0.00002 0.00000 -0.00007 0.00015 1.84401 A13 1.98183 -0.00006 0.00000 0.00224 0.00207 1.98390 A14 1.90799 0.00110 0.00000 -0.00004 -0.00020 1.90779 A15 1.92195 -0.00106 0.00000 -0.00177 -0.00200 1.91995 A16 1.92251 -0.00176 0.00000 -0.02753 -0.02748 1.89503 A17 1.88088 0.00177 0.00000 0.02716 0.02718 1.90807 A18 1.84350 -0.00002 0.00000 -0.00002 0.00020 1.84369 A19 1.94715 0.00000 0.00000 0.00008 0.00008 1.94723 A20 1.93778 0.00074 0.00000 -0.00086 -0.00086 1.93692 A21 1.94121 -0.00074 0.00000 0.00044 0.00044 1.94165 A22 1.88000 -0.00024 0.00000 0.00044 0.00044 1.88044 A23 1.87925 0.00024 0.00000 0.00027 0.00027 1.87952 A24 1.87532 0.00000 0.00000 -0.00034 -0.00034 1.87497 D1 -3.14040 -0.00019 0.00000 0.00537 0.00538 -3.13502 D2 -0.99458 -0.00012 0.00000 -0.01336 -0.01325 -1.00782 D3 1.00928 -0.00008 0.00000 -0.01261 -0.01274 0.99654 D4 -1.04297 0.00000 0.00000 0.00459 0.00460 -1.03837 D5 1.10286 0.00008 0.00000 -0.01415 -0.01403 1.08883 D6 3.10671 0.00011 0.00000 -0.01339 -0.01352 3.09318 D7 1.04414 0.00001 0.00000 0.00544 0.00545 1.04960 D8 -3.09322 0.00008 0.00000 -0.01330 -0.01318 -3.10639 D9 -1.08937 0.00012 0.00000 -0.01254 -0.01267 -1.10204 D10 2.19911 -0.00175 0.00000 0.00000 0.00001 2.19912 D11 0.04470 -0.00025 0.00000 0.03424 0.03426 0.07896 D12 -1.97324 -0.00027 0.00000 0.03529 0.03527 -1.93797 D13 0.04465 -0.00025 0.00000 0.03443 0.03446 0.07910 D14 -2.10977 0.00125 0.00000 0.06868 0.06871 -2.04106 D15 2.15549 0.00123 0.00000 0.06972 0.06972 2.22520 D16 -1.97319 -0.00027 0.00000 0.03532 0.03530 -1.93789 D17 2.15559 0.00123 0.00000 0.06956 0.06955 2.22514 D18 0.13765 0.00121 0.00000 0.07060 0.07056 0.20821 D19 -3.14039 -0.00019 0.00000 0.00329 0.00331 -3.13708 D20 -1.04316 0.00001 0.00000 0.00331 0.00333 -1.03983 D21 1.04418 0.00001 0.00000 0.00260 0.00261 1.04679 D22 -0.99394 -0.00012 0.00000 -0.01600 -0.01589 -1.00983 D23 1.10329 0.00008 0.00000 -0.01598 -0.01587 1.08742 D24 -3.09255 0.00008 0.00000 -0.01670 -0.01659 -3.10914 D25 1.00904 -0.00008 0.00000 -0.01541 -0.01554 0.99350 D26 3.10627 0.00011 0.00000 -0.01539 -0.01552 3.09075 D27 -1.08957 0.00011 0.00000 -0.01611 -0.01624 -1.10581 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.057064 0.001800 NO RMS Displacement 0.016506 0.001200 NO Predicted change in Energy=-2.561424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495252 -0.589376 0.098489 2 6 0 0.291556 0.310799 1.057840 3 6 0 1.629436 -0.310719 1.536666 4 6 0 2.847068 0.589090 1.295955 5 1 0 3.773126 0.115297 1.642406 6 1 0 2.965149 0.812900 0.228408 7 1 0 2.744778 1.545908 1.822941 8 1 0 1.792240 -1.266057 1.018640 9 1 0 1.567129 -0.559686 2.603660 10 1 0 0.494007 1.266405 0.554742 11 1 0 -0.336983 0.558772 1.922687 12 1 0 -1.430070 -0.115119 -0.223300 13 1 0 0.093476 -0.812644 -0.799839 14 1 0 -0.752847 -1.545570 0.570410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532885 0.000000 3 C 2.580757 1.550962 0.000000 4 C 3.740830 2.581625 1.533044 0.000000 5 H 4.593397 3.535714 2.188167 1.096399 0.000000 6 H 3.735992 2.843969 2.181327 1.097128 1.771685 7 H 4.246289 2.851171 2.184721 1.097123 1.771085 8 H 2.556795 2.177169 1.098875 2.152007 2.494219 9 H 3.245024 2.185038 1.097426 2.160561 2.499207 10 H 2.151911 1.098762 2.177314 2.558329 3.641523 11 H 2.161248 1.097503 2.184453 3.245288 4.143456 12 H 1.096518 2.187857 3.535013 4.593251 5.532377 13 H 1.097015 2.179983 2.840837 3.733561 4.512810 14 H 1.096983 2.185056 2.851979 4.247656 4.938835 6 7 8 9 10 6 H 0.000000 7 H 1.768728 0.000000 8 H 2.514407 3.075935 0.000000 9 H 3.079005 2.535726 1.749835 0.000000 10 H 2.533516 2.598542 2.883396 2.946908 0.000000 11 H 3.720113 3.237536 2.946336 2.310913 1.750018 12 H 4.514776 4.937151 3.640104 4.143976 2.493196 13 H 3.456326 4.412612 2.529476 3.717451 2.513515 14 H 4.416202 4.833162 2.599329 3.238574 3.076052 11 12 13 14 11 H 0.000000 12 H 2.500845 0.000000 13 H 3.078673 1.772041 0.000000 14 H 2.535716 1.770535 1.769470 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.7998835 3.6919277 3.6491919 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2054179076 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.08D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001804 -0.001553 0.005001 Rot= 1.000000 0.000102 -0.000017 -0.000269 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452877210 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478708 -0.000243865 0.000840019 2 6 0.000647123 0.000810490 -0.000584945 3 6 0.000011076 -0.000866943 -0.001014846 4 6 -0.000330007 0.000534181 0.000839926 5 1 -0.000042746 0.000012981 0.000012391 6 1 -0.000000897 -0.000012300 0.000004385 7 1 0.000055590 0.000000543 0.000032512 8 1 0.000020750 0.000000713 -0.000003364 9 1 0.000048522 -0.000099496 0.000028447 10 1 0.000067859 -0.000007698 -0.000001192 11 1 -0.000100586 0.000119736 -0.000097813 12 1 0.000104936 -0.000032711 -0.000005816 13 1 -0.000051108 -0.000127998 -0.000063953 14 1 0.000048196 -0.000087633 0.000014248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014846 RMS 0.000358486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956693 RMS 0.000218922 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-04 DEPred=-2.56D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 4.0363D+00 5.1974D-01 Trust test= 9.87D-01 RLast= 1.73D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00313 0.01251 0.03772 0.04101 Eigenvalues --- 0.04265 0.04815 0.05116 0.05404 0.05528 Eigenvalues --- 0.07401 0.07748 0.10096 0.12152 0.12759 Eigenvalues --- 0.13297 0.14298 0.15583 0.15773 0.16578 Eigenvalues --- 0.20666 0.22293 0.28149 0.29009 0.30808 Eigenvalues --- 0.33143 0.33323 0.33442 0.33550 0.33724 Eigenvalues --- 0.33879 0.34107 0.34404 0.34589 0.34840 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80057276D-06 EMin= 2.81824936D-03 Quartic linear search produced a step of 0.01638. Iteration 1 RMS(Cart)= 0.00291958 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89673 -0.00002 0.00000 -0.00001 -0.00001 2.89672 R2 2.07212 -0.00010 0.00000 -0.00029 -0.00029 2.07183 R3 2.07306 0.00005 -0.00001 0.00016 0.00015 2.07321 R4 2.07300 0.00007 0.00000 0.00024 0.00023 2.07323 R5 2.93089 -0.00005 -0.00001 -0.00017 -0.00018 2.93071 R6 2.07636 0.00001 0.00000 0.00008 0.00009 2.07645 R7 2.07398 0.00001 0.00000 0.00000 0.00000 2.07398 R8 2.89703 -0.00008 0.00000 -0.00020 -0.00020 2.89684 R9 2.07657 0.00001 0.00000 0.00003 0.00003 2.07661 R10 2.07383 0.00005 0.00000 0.00012 0.00012 2.07395 R11 2.07189 -0.00004 0.00000 -0.00007 -0.00007 2.07182 R12 2.07327 -0.00001 0.00000 -0.00004 -0.00004 2.07323 R13 2.07326 0.00001 0.00000 0.00000 0.00000 2.07326 A1 1.94687 -0.00002 -0.00001 0.00026 0.00026 1.94712 A2 1.93537 0.00018 -0.00003 0.00104 0.00101 1.93638 A3 1.94246 -0.00004 0.00002 -0.00038 -0.00036 1.94210 A4 1.88098 -0.00007 0.00001 -0.00034 -0.00033 1.88066 A5 1.87870 0.00004 -0.00001 0.00032 0.00031 1.87900 A6 1.87643 -0.00010 0.00002 -0.00097 -0.00095 1.87548 A7 1.98303 -0.00019 0.00002 -0.00112 -0.00111 1.98193 A8 1.89520 0.00049 -0.00046 0.00024 -0.00022 1.89498 A9 1.90911 -0.00040 0.00046 -0.00010 0.00036 1.90947 A10 1.90810 -0.00005 0.00001 -0.00118 -0.00117 1.90693 A11 1.91907 0.00022 -0.00004 0.00273 0.00269 1.92176 A12 1.84401 -0.00006 0.00000 -0.00056 -0.00056 1.84346 A13 1.98390 -0.00034 0.00003 -0.00209 -0.00206 1.98184 A14 1.90779 0.00007 0.00000 -0.00014 -0.00015 1.90764 A15 1.91995 0.00019 -0.00003 0.00198 0.00194 1.92189 A16 1.89503 0.00048 -0.00045 0.00015 -0.00031 1.89472 A17 1.90807 -0.00029 0.00045 0.00056 0.00100 1.90907 A18 1.84369 -0.00008 0.00000 -0.00035 -0.00034 1.84335 A19 1.94723 -0.00004 0.00000 -0.00008 -0.00007 1.94715 A20 1.93692 0.00000 -0.00001 -0.00023 -0.00025 1.93667 A21 1.94165 0.00006 0.00001 0.00040 0.00040 1.94205 A22 1.88044 0.00002 0.00001 -0.00004 -0.00003 1.88041 A23 1.87952 -0.00003 0.00000 -0.00034 -0.00033 1.87918 A24 1.87497 0.00000 -0.00001 0.00029 0.00028 1.87525 D1 -3.13502 -0.00011 0.00009 0.00318 0.00327 -3.13175 D2 -1.00782 0.00006 -0.00022 0.00109 0.00088 -1.00695 D3 0.99654 0.00004 -0.00021 0.00050 0.00029 0.99682 D4 -1.03837 -0.00008 0.00008 0.00363 0.00370 -1.03466 D5 1.08883 0.00008 -0.00023 0.00154 0.00131 1.09014 D6 3.09318 0.00007 -0.00022 0.00095 0.00072 3.09391 D7 1.04960 -0.00011 0.00009 0.00285 0.00294 1.05254 D8 -3.10639 0.00005 -0.00022 0.00077 0.00055 -3.10584 D9 -1.10204 0.00004 -0.00021 0.00017 -0.00004 -1.10207 D10 2.19912 0.00096 0.00000 0.00000 0.00000 2.19912 D11 0.07896 0.00052 0.00056 0.00133 0.00190 0.08085 D12 -1.93797 0.00047 0.00058 0.00072 0.00130 -1.93667 D13 0.07910 0.00049 0.00056 0.00132 0.00188 0.08098 D14 -2.04106 0.00005 0.00113 0.00265 0.00378 -2.03728 D15 2.22520 0.00000 0.00114 0.00204 0.00318 2.22838 D16 -1.93789 0.00046 0.00058 0.00113 0.00171 -1.93618 D17 2.22514 0.00003 0.00114 0.00246 0.00360 2.22874 D18 0.20821 -0.00002 0.00116 0.00185 0.00301 0.21122 D19 -3.13708 -0.00014 0.00005 0.00384 0.00390 -3.13318 D20 -1.03983 -0.00015 0.00005 0.00359 0.00364 -1.03619 D21 1.04679 -0.00011 0.00004 0.00406 0.00410 1.05089 D22 -1.00983 0.00007 -0.00026 0.00237 0.00212 -1.00771 D23 1.08742 0.00006 -0.00026 0.00212 0.00186 1.08928 D24 -3.10914 0.00009 -0.00027 0.00259 0.00232 -3.10682 D25 0.99350 0.00008 -0.00025 0.00234 0.00208 0.99558 D26 3.09075 0.00007 -0.00025 0.00208 0.00182 3.09258 D27 -1.10581 0.00011 -0.00027 0.00255 0.00228 -1.10353 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009311 0.001800 NO RMS Displacement 0.002920 0.001200 NO Predicted change in Energy=-1.959922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494273 -0.589360 0.099012 2 6 0 0.291885 0.311118 1.058601 3 6 0 1.629140 -0.311524 1.537401 4 6 0 2.845537 0.589546 1.295830 5 1 0 3.772783 0.115072 1.638026 6 1 0 2.960222 0.816359 0.228569 7 1 0 2.744875 1.544724 1.826095 8 1 0 1.792093 -1.265897 1.017610 9 1 0 1.568040 -0.562703 2.604011 10 1 0 0.496577 1.265656 0.554281 11 1 0 -0.337943 0.561957 1.921684 12 1 0 -1.427281 -0.114190 -0.226144 13 1 0 0.095647 -0.816493 -0.797662 14 1 0 -0.754490 -1.544264 0.572392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532878 0.000000 3 C 2.579737 1.550866 0.000000 4 C 3.738519 2.579717 1.532940 0.000000 5 H 4.590486 3.534236 2.187993 1.096362 0.000000 6 H 3.731804 2.839761 2.181041 1.097106 1.771618 7 H 4.246082 2.850964 2.184918 1.097123 1.770839 8 H 2.555190 2.176990 1.098893 2.151702 2.493015 9 H 3.244822 2.186419 1.097489 2.161253 2.500680 10 H 2.151775 1.098809 2.176401 2.554336 3.637565 11 H 2.161505 1.097505 2.186335 3.244534 4.144664 12 H 1.096365 2.187918 3.534224 4.590056 5.528866 13 H 1.097096 2.180763 2.838858 3.731159 4.507962 14 H 1.097107 2.184889 2.851768 4.246964 4.938135 6 7 8 9 10 6 H 0.000000 7 H 1.768892 0.000000 8 H 2.514538 3.075880 0.000000 9 H 3.079401 2.536010 1.749672 0.000000 10 H 2.525372 2.598122 2.881284 2.948275 0.000000 11 H 3.716080 3.237088 2.948806 2.315859 1.749688 12 H 4.508088 4.936655 3.638368 4.145225 2.492843 13 H 3.453280 4.413373 2.524897 3.715337 2.514724 14 H 4.414730 4.833133 2.600152 3.238068 3.075898 11 12 13 14 11 H 0.000000 12 H 2.501399 0.000000 13 H 3.079443 1.771771 0.000000 14 H 2.535797 1.770712 1.769020 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.7811180 3.6959188 3.6526325 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2263600874 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.08D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000143 -0.000112 0.000524 Rot= 1.000000 -0.000023 0.000000 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452878896 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549160 -0.000434857 0.000880346 2 6 0.000671111 0.000790121 -0.000859408 3 6 -0.000008295 -0.000773883 -0.001054947 4 6 -0.000136218 0.000450640 0.001002181 5 1 0.000010434 0.000011357 0.000019299 6 1 -0.000001493 -0.000008236 0.000004280 7 1 0.000009929 0.000008867 0.000002309 8 1 -0.000006630 0.000013490 -0.000001157 9 1 -0.000014370 0.000016467 0.000003700 10 1 0.000011862 -0.000017019 -0.000001596 11 1 0.000005504 -0.000019315 0.000003437 12 1 -0.000004684 -0.000009597 -0.000001206 13 1 0.000006628 -0.000013603 0.000002716 14 1 0.000005381 -0.000014434 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054947 RMS 0.000378590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023961 RMS 0.000219372 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-06 DEPred=-1.96D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 4.0363D+00 4.1190D-02 Trust test= 8.61D-01 RLast= 1.37D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00313 0.01248 0.03793 0.04101 Eigenvalues --- 0.04269 0.04803 0.05085 0.05395 0.05522 Eigenvalues --- 0.07479 0.07750 0.10231 0.12108 0.12760 Eigenvalues --- 0.13176 0.14519 0.15556 0.15765 0.16513 Eigenvalues --- 0.22177 0.22472 0.28154 0.29013 0.31039 Eigenvalues --- 0.33112 0.33333 0.33429 0.33550 0.33725 Eigenvalues --- 0.33880 0.34122 0.34384 0.34585 0.34894 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.43036554D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87562 0.12438 Iteration 1 RMS(Cart)= 0.00056943 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89672 -0.00001 0.00000 -0.00006 -0.00006 2.89666 R2 2.07183 0.00000 0.00004 -0.00003 0.00000 2.07183 R3 2.07321 0.00000 -0.00002 0.00003 0.00001 2.07322 R4 2.07323 0.00001 -0.00003 0.00005 0.00002 2.07326 R5 2.93071 -0.00001 0.00002 -0.00006 -0.00003 2.93068 R6 2.07645 -0.00001 -0.00001 -0.00002 -0.00003 2.07642 R7 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R8 2.89684 0.00001 0.00002 -0.00002 0.00001 2.89684 R9 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R10 2.07395 0.00000 -0.00001 0.00001 0.00000 2.07395 R11 2.07182 0.00001 0.00001 0.00002 0.00003 2.07185 R12 2.07323 -0.00001 0.00001 -0.00002 -0.00001 2.07322 R13 2.07326 0.00000 0.00000 0.00002 0.00002 2.07328 A1 1.94712 0.00000 -0.00003 0.00000 -0.00003 1.94709 A2 1.93638 0.00000 -0.00013 0.00017 0.00004 1.93642 A3 1.94210 0.00000 0.00004 -0.00002 0.00002 1.94213 A4 1.88066 0.00000 0.00004 0.00001 0.00005 1.88071 A5 1.87900 0.00000 -0.00004 0.00003 -0.00001 1.87900 A6 1.87548 -0.00001 0.00012 -0.00019 -0.00008 1.87541 A7 1.98193 0.00007 0.00014 0.00019 0.00033 1.98225 A8 1.89498 0.00040 0.00003 0.00001 0.00004 1.89502 A9 1.90947 -0.00042 -0.00004 -0.00007 -0.00011 1.90936 A10 1.90693 -0.00003 0.00015 -0.00021 -0.00006 1.90687 A11 1.92176 -0.00002 -0.00033 0.00002 -0.00031 1.92145 A12 1.84346 0.00002 0.00007 0.00004 0.00011 1.84356 A13 1.98184 0.00008 0.00026 0.00016 0.00042 1.98226 A14 1.90764 -0.00004 0.00002 -0.00015 -0.00013 1.90751 A15 1.92189 -0.00002 -0.00024 0.00003 -0.00021 1.92168 A16 1.89472 0.00039 0.00004 -0.00016 -0.00012 1.89460 A17 1.90907 -0.00042 -0.00012 0.00010 -0.00003 1.90904 A18 1.84335 0.00002 0.00004 0.00000 0.00004 1.84339 A19 1.94715 0.00001 0.00001 -0.00007 -0.00006 1.94709 A20 1.93667 -0.00001 0.00003 -0.00001 0.00002 1.93670 A21 1.94205 0.00001 -0.00005 0.00017 0.00012 1.94217 A22 1.88041 0.00000 0.00000 0.00002 0.00002 1.88043 A23 1.87918 -0.00002 0.00004 -0.00018 -0.00014 1.87904 A24 1.87525 0.00000 -0.00003 0.00007 0.00004 1.87529 D1 -3.13175 -0.00020 -0.00041 -0.00048 -0.00089 -3.13264 D2 -1.00695 0.00009 -0.00011 -0.00061 -0.00072 -1.00767 D3 0.99682 0.00010 -0.00004 -0.00060 -0.00063 0.99619 D4 -1.03466 -0.00019 -0.00046 -0.00036 -0.00082 -1.03548 D5 1.09014 0.00009 -0.00016 -0.00049 -0.00065 1.08949 D6 3.09391 0.00010 -0.00009 -0.00047 -0.00056 3.09334 D7 1.05254 -0.00020 -0.00037 -0.00051 -0.00087 1.05167 D8 -3.10584 0.00009 -0.00007 -0.00064 -0.00071 -3.10655 D9 -1.10207 0.00010 0.00000 -0.00062 -0.00062 -1.10269 D10 2.19912 0.00102 0.00000 0.00000 0.00000 2.19912 D11 0.08085 0.00050 -0.00024 0.00020 -0.00004 0.08082 D12 -1.93667 0.00052 -0.00016 0.00027 0.00011 -1.93656 D13 0.08098 0.00049 -0.00023 0.00001 -0.00023 0.08076 D14 -2.03728 -0.00003 -0.00047 0.00021 -0.00026 -2.03754 D15 2.22838 -0.00001 -0.00040 0.00028 -0.00012 2.22826 D16 -1.93618 0.00050 -0.00021 0.00007 -0.00015 -1.93633 D17 2.22874 -0.00002 -0.00045 0.00027 -0.00018 2.22856 D18 0.21122 -0.00001 -0.00037 0.00034 -0.00004 0.21118 D19 -3.13318 -0.00019 -0.00048 -0.00015 -0.00064 -3.13382 D20 -1.03619 -0.00019 -0.00045 -0.00018 -0.00064 -1.03682 D21 1.05089 -0.00019 -0.00051 0.00001 -0.00050 1.05039 D22 -1.00771 0.00009 -0.00026 -0.00035 -0.00061 -1.00832 D23 1.08928 0.00009 -0.00023 -0.00038 -0.00061 1.08868 D24 -3.10682 0.00009 -0.00029 -0.00018 -0.00047 -3.10729 D25 0.99558 0.00009 -0.00026 -0.00039 -0.00064 0.99493 D26 3.09258 0.00009 -0.00023 -0.00042 -0.00064 3.09193 D27 -1.10353 0.00010 -0.00028 -0.00022 -0.00050 -1.10404 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001724 0.001800 YES RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-6.323087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5509 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0988 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5618 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9462 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2744 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7536 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.659 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4573 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.556 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 108.5743 -DE/DX = 0.0004 ! ! A9 A(1,2,11) 109.4046 -DE/DX = -0.0004 ! ! A10 A(3,2,10) 109.2589 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.1087 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6223 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5511 -DE/DX = 0.0001 ! ! A14 A(2,3,8) 109.2997 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.1162 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.5597 -DE/DX = 0.0004 ! ! A17 A(4,3,9) 109.3817 -DE/DX = -0.0004 ! ! A18 A(8,3,9) 105.6163 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5637 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9633 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2714 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7395 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6693 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4442 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.436 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) -57.6938 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 57.1137 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -59.2818 -DE/DX = -0.0002 ! ! D5 D(13,1,2,10) 62.4604 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 177.2679 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 60.3061 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) -177.9517 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -63.1442 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 126.0002 -DE/DX = 0.001 ! ! D11 D(1,2,3,8) 4.6326 -DE/DX = 0.0005 ! ! D12 D(1,2,3,9) -110.9629 -DE/DX = 0.0005 ! ! D13 D(10,2,3,4) 4.6401 -DE/DX = 0.0005 ! ! D14 D(10,2,3,8) -116.7275 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 127.677 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -110.9351 -DE/DX = 0.0005 ! ! D17 D(11,2,3,8) 127.6973 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 12.1018 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5182 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -59.3691 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 60.2116 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -57.7377 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 62.4114 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -178.0078 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 57.0424 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 177.1916 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.2277 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924053 RMS(Int)= 0.00636751 Iteration 2 RMS(Cart)= 0.00005987 RMS(Int)= 0.00636742 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636742 Iteration 1 RMS(Cart)= 0.00606189 RMS(Int)= 0.00418565 Iteration 2 RMS(Cart)= 0.00397951 RMS(Int)= 0.00463312 Iteration 3 RMS(Cart)= 0.00261362 RMS(Int)= 0.00532530 Iteration 4 RMS(Cart)= 0.00171706 RMS(Int)= 0.00589470 Iteration 5 RMS(Cart)= 0.00112828 RMS(Int)= 0.00630474 Iteration 6 RMS(Cart)= 0.00074148 RMS(Int)= 0.00658672 Iteration 7 RMS(Cart)= 0.00048733 RMS(Int)= 0.00677674 Iteration 8 RMS(Cart)= 0.00032032 RMS(Int)= 0.00690349 Iteration 9 RMS(Cart)= 0.00021055 RMS(Int)= 0.00698756 Iteration 10 RMS(Cart)= 0.00013840 RMS(Int)= 0.00704314 Iteration 11 RMS(Cart)= 0.00009097 RMS(Int)= 0.00707980 Iteration 12 RMS(Cart)= 0.00005980 RMS(Int)= 0.00710396 Iteration 13 RMS(Cart)= 0.00003931 RMS(Int)= 0.00711986 Iteration 14 RMS(Cart)= 0.00002584 RMS(Int)= 0.00713033 Iteration 15 RMS(Cart)= 0.00001699 RMS(Int)= 0.00713721 Iteration 16 RMS(Cart)= 0.00001117 RMS(Int)= 0.00714174 Iteration 17 RMS(Cart)= 0.00000734 RMS(Int)= 0.00714471 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00714667 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00714796 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00714880 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00714936 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00714972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509380 -0.596280 0.106949 2 6 0 0.302765 0.315490 1.033705 3 6 0 1.636415 -0.315736 1.511270 4 6 0 2.852196 0.596447 1.311561 5 1 0 3.775145 0.120397 1.663120 6 1 0 2.986879 0.844534 0.251361 7 1 0 2.735627 1.540617 1.858107 8 1 0 1.792904 -1.270075 0.989438 9 1 0 1.574686 -0.568585 2.577449 10 1 0 0.513705 1.270017 0.531974 11 1 0 -0.326344 0.567847 1.896868 12 1 0 -1.445139 -0.119779 -0.208215 13 1 0 0.060607 -0.844662 -0.797003 14 1 0 -0.767256 -1.540232 0.603120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532899 0.000000 3 C 2.579778 1.550851 0.000000 4 C 3.764821 2.579872 1.532999 0.000000 5 H 4.614374 3.534352 2.188021 1.096381 0.000000 6 H 3.784260 2.845420 2.181135 1.097137 1.771666 7 H 4.261801 2.845943 2.185088 1.097160 1.770775 8 H 2.556031 2.176348 1.098890 2.170200 2.513273 9 H 3.232254 2.186897 1.097489 2.142850 2.480467 10 H 2.170348 1.098795 2.175802 2.555386 3.638421 11 H 2.143012 1.097503 2.186739 3.232107 4.132440 12 H 1.096370 2.187920 3.534262 4.614086 5.550761 13 H 1.097136 2.180845 2.844478 3.783623 4.558655 14 H 1.097147 2.184961 2.846359 4.262361 4.951232 6 7 8 9 10 6 H 0.000000 7 H 1.768981 0.000000 8 H 2.538091 3.089224 0.000000 9 H 3.066249 2.512762 1.749710 0.000000 10 H 2.525148 2.601690 2.880571 2.947899 0.000000 11 H 3.709676 3.213012 2.948321 2.317020 1.749760 12 H 4.558936 4.950294 3.639021 4.132879 2.513261 13 H 3.537728 4.460370 2.524519 3.708851 2.538375 14 H 4.461432 4.830819 2.603199 3.213528 3.089243 11 12 13 14 11 H 0.000000 12 H 2.481109 0.000000 13 H 3.066244 1.771835 0.000000 14 H 2.512406 1.770728 1.769045 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2329889 3.6780245 3.6110579 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1527328414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.05D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002712 -0.000489 -0.007619 Rot= 1.000000 0.000042 0.000004 -0.000091 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452858496 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911481 0.000697133 -0.001434653 2 6 -0.001050142 -0.000759512 0.002096035 3 6 -0.000501017 0.000752418 0.002293178 4 6 0.000213621 -0.000683667 -0.001670171 5 1 -0.000025543 0.000013943 0.000002773 6 1 0.000351518 0.000265049 -0.000045266 7 1 -0.000361971 -0.000278789 0.000054405 8 1 0.001720540 0.001031757 -0.000670078 9 1 -0.001635064 -0.001315654 -0.000033170 10 1 -0.000917544 -0.001024486 -0.001623566 11 1 0.001278901 0.001327718 0.001004171 12 1 0.000024510 -0.000015552 0.000009037 13 1 -0.000241529 -0.000277130 -0.000254983 14 1 0.000232241 0.000266770 0.000272289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293178 RMS 0.000944263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589186 RMS 0.000629799 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00313 0.01246 0.03790 0.04103 Eigenvalues --- 0.04263 0.04803 0.05084 0.05395 0.05521 Eigenvalues --- 0.07474 0.07745 0.10232 0.12110 0.12760 Eigenvalues --- 0.13169 0.14541 0.15540 0.15765 0.16518 Eigenvalues --- 0.22172 0.22538 0.28153 0.29026 0.31033 Eigenvalues --- 0.33111 0.33330 0.33429 0.33551 0.33726 Eigenvalues --- 0.33879 0.34123 0.34386 0.34589 0.34893 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95419176D-04 EMin= 2.89573680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01703025 RMS(Int)= 0.00030414 Iteration 2 RMS(Cart)= 0.00029196 RMS(Int)= 0.00009006 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009006 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89676 -0.00005 0.00000 -0.00045 -0.00045 2.89631 R2 2.07184 -0.00003 0.00000 -0.00011 -0.00011 2.07173 R3 2.07329 0.00014 0.00000 -0.00012 -0.00012 2.07317 R4 2.07331 -0.00016 0.00000 0.00022 0.00022 2.07353 R5 2.93068 -0.00013 0.00000 -0.00141 -0.00141 2.92927 R6 2.07642 -0.00033 0.00000 0.00019 0.00019 2.07661 R7 2.07398 0.00036 0.00000 0.00010 0.00010 2.07408 R8 2.89695 -0.00005 0.00000 -0.00030 -0.00030 2.89664 R9 2.07660 -0.00033 0.00000 0.00015 0.00015 2.07675 R10 2.07395 0.00036 0.00000 0.00009 0.00009 2.07405 R11 2.07186 -0.00002 0.00000 0.00003 0.00003 2.07189 R12 2.07329 0.00015 0.00000 -0.00024 -0.00024 2.07305 R13 2.07333 -0.00018 0.00000 0.00009 0.00009 2.07342 A1 1.94709 -0.00001 0.00000 -0.00010 -0.00010 1.94699 A2 1.93642 0.00074 0.00000 -0.00041 -0.00041 1.93601 A3 1.94214 -0.00073 0.00000 0.00080 0.00080 1.94293 A4 1.88070 -0.00024 0.00000 0.00043 0.00043 1.88112 A5 1.87897 0.00024 0.00000 -0.00018 -0.00018 1.87879 A6 1.87542 0.00000 0.00000 -0.00055 -0.00055 1.87487 A7 1.98197 -0.00010 0.00000 0.00107 0.00089 1.98286 A8 1.92022 -0.00155 0.00000 -0.02710 -0.02707 1.89315 A9 1.88447 0.00159 0.00000 0.02722 0.02724 1.91171 A10 1.90615 0.00111 0.00000 -0.00056 -0.00074 1.90540 A11 1.92233 -0.00105 0.00000 -0.00065 -0.00086 1.92147 A12 1.84358 -0.00001 0.00000 0.00004 0.00026 1.84384 A13 1.98198 -0.00009 0.00000 0.00095 0.00076 1.98274 A14 1.90679 0.00109 0.00000 -0.00051 -0.00070 1.90609 A15 1.92256 -0.00105 0.00000 -0.00054 -0.00075 1.92181 A16 1.91980 -0.00154 0.00000 -0.02750 -0.02747 1.89233 A17 1.88415 0.00159 0.00000 0.02761 0.02763 1.91179 A18 1.84341 -0.00001 0.00000 0.00003 0.00025 1.84366 A19 1.94710 -0.00001 0.00000 -0.00017 -0.00017 1.94693 A20 1.93670 0.00074 0.00000 -0.00095 -0.00095 1.93575 A21 1.94218 -0.00075 0.00000 0.00116 0.00116 1.94333 A22 1.88042 -0.00024 0.00000 0.00041 0.00041 1.88083 A23 1.87902 0.00025 0.00000 -0.00068 -0.00068 1.87834 A24 1.87531 0.00000 0.00000 0.00024 0.00024 1.87555 D1 3.13892 -0.00028 0.00000 0.00700 0.00700 -3.13726 D2 -1.00185 -0.00008 0.00000 -0.01337 -0.01325 -1.01510 D3 1.00200 -0.00003 0.00000 -0.01256 -0.01269 0.98932 D4 -1.04712 -0.00009 0.00000 0.00719 0.00720 -1.03992 D5 1.09530 0.00012 0.00000 -0.01317 -0.01306 1.08224 D6 3.09916 0.00017 0.00000 -0.01237 -0.01249 3.08666 D7 1.04006 -0.00008 0.00000 0.00675 0.00676 1.04682 D8 -3.10071 0.00012 0.00000 -0.01361 -0.01349 -3.11420 D9 -1.09685 0.00017 0.00000 -0.01280 -0.01293 -1.10978 D10 2.26194 -0.00124 0.00000 0.00000 0.00001 2.26195 D11 0.11185 0.00000 0.00000 0.03540 0.03541 0.14727 D12 -1.90563 -0.00003 0.00000 0.03596 0.03594 -1.86969 D13 0.11180 0.00001 0.00000 0.03482 0.03484 0.14664 D14 -2.03829 0.00125 0.00000 0.07021 0.07024 -1.96804 D15 2.22741 0.00123 0.00000 0.07077 0.07077 2.29818 D16 -1.90540 -0.00002 0.00000 0.03545 0.03544 -1.86996 D17 2.22770 0.00122 0.00000 0.07085 0.07084 2.29854 D18 0.21021 0.00119 0.00000 0.07141 0.07137 0.28158 D19 3.13773 -0.00028 0.00000 0.00677 0.00677 -3.13868 D20 -1.04846 -0.00009 0.00000 0.00652 0.00653 -1.04193 D21 1.03879 -0.00008 0.00000 0.00696 0.00697 1.04575 D22 -1.00251 -0.00008 0.00000 -0.01392 -0.01380 -1.01631 D23 1.09449 0.00011 0.00000 -0.01417 -0.01405 1.08044 D24 -3.10145 0.00011 0.00000 -0.01373 -0.01361 -3.11506 D25 1.00075 -0.00003 0.00000 -0.01313 -0.01326 0.98749 D26 3.09774 0.00017 0.00000 -0.01337 -0.01350 3.08424 D27 -1.09820 0.00017 0.00000 -0.01294 -0.01306 -1.11126 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.059310 0.001800 NO RMS Displacement 0.017045 0.001200 NO Predicted change in Energy=-2.552275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510554 -0.598398 0.112006 2 6 0 0.300933 0.314140 1.038191 3 6 0 1.634946 -0.314340 1.515941 4 6 0 2.849821 0.598775 1.316206 5 1 0 3.773997 0.120901 1.662066 6 1 0 2.979860 0.851243 0.256593 7 1 0 2.736458 1.540605 1.867540 8 1 0 1.810337 -1.250588 0.967846 9 1 0 1.560323 -0.599971 2.573029 10 1 0 0.514000 1.250891 0.504647 11 1 0 -0.312629 0.598813 1.902559 12 1 0 -1.443430 -0.119965 -0.208537 13 1 0 0.062458 -0.852089 -0.788474 14 1 0 -0.773710 -1.540016 0.610092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532663 0.000000 3 C 2.579708 1.550104 0.000000 4 C 3.765028 2.579756 1.532838 0.000000 5 H 4.612749 3.533940 2.187767 1.096396 0.000000 6 H 3.782241 2.841834 2.180214 1.097009 1.771838 7 H 4.266183 2.850231 2.185811 1.097208 1.770386 8 H 2.558192 2.175230 1.098969 2.149890 2.493769 9 H 3.216390 2.185723 1.097537 2.163192 2.499972 10 H 2.150289 1.098894 2.174668 2.557331 3.639241 11 H 2.162999 1.097555 2.185491 3.216349 4.121498 12 H 1.096314 2.187598 3.533838 4.612314 5.547857 13 H 1.097072 2.180291 2.841166 3.782073 4.552733 14 H 1.097263 2.185412 2.850346 4.266498 4.954486 6 7 8 9 10 6 H 0.000000 7 H 1.769072 0.000000 8 H 2.508258 3.075372 0.000000 9 H 3.080094 2.542258 1.749978 0.000000 10 H 2.510321 2.623115 2.855248 2.966257 0.000000 11 H 3.689635 3.191415 2.966641 2.322619 1.750051 12 H 4.552481 4.953692 3.639943 4.121898 2.493875 13 H 3.536204 4.464267 2.509690 3.688748 2.509697 14 H 4.464568 4.836599 2.624701 3.191318 3.075464 11 12 13 14 11 H 0.000000 12 H 2.500416 0.000000 13 H 3.080173 1.772014 0.000000 14 H 2.541192 1.770656 1.768731 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2399559 3.6792446 3.6125591 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1746287745 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.02D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001900 -0.001441 0.005238 Rot= 1.000000 0.000098 0.000001 -0.000283 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453110416 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695167 -0.000792105 0.001228109 2 6 0.001042562 0.001173650 -0.001095022 3 6 -0.000044144 -0.001169179 -0.001529043 4 6 -0.000197363 0.000660233 0.001488203 5 1 -0.000017703 -0.000006877 -0.000018258 6 1 0.000008551 0.000017219 0.000002034 7 1 -0.000045141 0.000008531 -0.000027715 8 1 0.000008373 -0.000009417 -0.000001549 9 1 -0.000020919 -0.000023379 -0.000014454 10 1 -0.000038280 0.000016440 -0.000035351 11 1 0.000022448 0.000059698 -0.000005725 12 1 -0.000012166 -0.000001630 -0.000007341 13 1 0.000005948 0.000035763 0.000015275 14 1 -0.000016999 0.000031054 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529043 RMS 0.000549768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453060 RMS 0.000311827 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-04 DEPred=-2.55D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.0363D+00 5.2368D-01 Trust test= 9.87D-01 RLast= 1.75D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00313 0.01272 0.03790 0.04101 Eigenvalues --- 0.04270 0.04801 0.05086 0.05395 0.05523 Eigenvalues --- 0.07480 0.07752 0.10186 0.12114 0.12759 Eigenvalues --- 0.13185 0.14517 0.15562 0.15725 0.16519 Eigenvalues --- 0.22164 0.22448 0.28155 0.29012 0.31034 Eigenvalues --- 0.33116 0.33336 0.33431 0.33550 0.33725 Eigenvalues --- 0.33881 0.34122 0.34384 0.34584 0.34895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.35608836D-07 EMin= 2.90219403D-03 Quartic linear search produced a step of 0.01615. Iteration 1 RMS(Cart)= 0.00053340 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89631 0.00005 -0.00001 0.00029 0.00028 2.89660 R2 2.07173 0.00002 0.00000 0.00007 0.00007 2.07180 R3 2.07317 -0.00002 0.00000 -0.00009 -0.00009 2.07307 R4 2.07353 -0.00003 0.00000 -0.00009 -0.00009 2.07344 R5 2.92927 -0.00007 -0.00002 -0.00023 -0.00025 2.92902 R6 2.07661 0.00002 0.00000 0.00007 0.00008 2.07669 R7 2.07408 0.00000 0.00000 -0.00002 -0.00002 2.07406 R8 2.89664 0.00001 0.00000 0.00009 0.00009 2.89673 R9 2.07675 0.00001 0.00000 0.00005 0.00005 2.07680 R10 2.07405 -0.00001 0.00000 -0.00004 -0.00004 2.07400 R11 2.07189 -0.00001 0.00000 -0.00004 -0.00004 2.07184 R12 2.07305 0.00000 0.00000 0.00000 0.00000 2.07304 R13 2.07342 -0.00001 0.00000 -0.00002 -0.00002 2.07340 A1 1.94699 0.00000 0.00000 -0.00003 -0.00003 1.94696 A2 1.93601 -0.00004 -0.00001 -0.00040 -0.00041 1.93560 A3 1.94293 0.00001 0.00001 0.00017 0.00018 1.94311 A4 1.88112 0.00001 0.00001 -0.00003 -0.00002 1.88110 A5 1.87879 -0.00001 0.00000 -0.00012 -0.00012 1.87866 A6 1.87487 0.00003 -0.00001 0.00043 0.00042 1.87530 A7 1.98286 -0.00013 0.00001 -0.00057 -0.00056 1.98230 A8 1.89315 0.00059 -0.00044 -0.00010 -0.00053 1.89261 A9 1.91171 -0.00051 0.00044 0.00030 0.00074 1.91245 A10 1.90540 0.00005 -0.00001 0.00028 0.00027 1.90567 A11 1.92147 0.00005 -0.00001 0.00035 0.00033 1.92180 A12 1.84384 -0.00004 0.00000 -0.00026 -0.00025 1.84359 A13 1.98274 -0.00009 0.00001 -0.00042 -0.00041 1.98234 A14 1.90609 0.00001 -0.00001 0.00000 -0.00002 1.90607 A15 1.92181 0.00004 -0.00001 0.00018 0.00016 1.92197 A16 1.89233 0.00061 -0.00044 0.00032 -0.00012 1.89221 A17 1.91179 -0.00054 0.00045 0.00005 0.00050 1.91228 A18 1.84366 -0.00002 0.00000 -0.00011 -0.00011 1.84356 A19 1.94693 -0.00001 0.00000 0.00010 0.00010 1.94703 A20 1.93575 0.00003 -0.00002 -0.00007 -0.00008 1.93567 A21 1.94333 -0.00004 0.00002 -0.00024 -0.00022 1.94311 A22 1.88083 -0.00001 0.00001 -0.00001 0.00000 1.88083 A23 1.87834 0.00004 -0.00001 0.00040 0.00039 1.87873 A24 1.87555 -0.00001 0.00000 -0.00018 -0.00018 1.87537 D1 -3.13726 -0.00027 0.00011 0.00022 0.00033 -3.13693 D2 -1.01510 0.00014 -0.00021 0.00014 -0.00008 -1.01518 D3 0.98932 0.00014 -0.00020 -0.00006 -0.00027 0.98905 D4 -1.03992 -0.00029 0.00012 -0.00011 0.00000 -1.03991 D5 1.08224 0.00012 -0.00021 -0.00019 -0.00040 1.08184 D6 3.08666 0.00013 -0.00020 -0.00039 -0.00059 3.08607 D7 1.04682 -0.00026 0.00011 0.00028 0.00039 1.04721 D8 -3.11420 0.00014 -0.00022 0.00019 -0.00002 -3.11423 D9 -1.10978 0.00015 -0.00021 0.00000 -0.00021 -1.11000 D10 2.26195 0.00145 0.00000 0.00000 0.00000 2.26195 D11 0.14727 0.00072 0.00057 -0.00013 0.00044 0.14771 D12 -1.86969 0.00072 0.00058 -0.00010 0.00048 -1.86921 D13 0.14664 0.00074 0.00056 0.00030 0.00086 0.14750 D14 -1.96804 0.00000 0.00113 0.00016 0.00130 -1.96675 D15 2.29818 0.00000 0.00114 0.00020 0.00134 2.29952 D16 -1.86996 0.00073 0.00057 0.00025 0.00082 -1.86914 D17 2.29854 0.00000 0.00114 0.00011 0.00126 2.29980 D18 0.28158 0.00000 0.00115 0.00015 0.00130 0.28289 D19 -3.13868 -0.00027 0.00011 -0.00021 -0.00010 -3.13878 D20 -1.04193 -0.00027 0.00011 -0.00020 -0.00009 -1.04202 D21 1.04575 -0.00029 0.00011 -0.00062 -0.00051 1.04524 D22 -1.01631 0.00013 -0.00022 -0.00025 -0.00047 -1.01678 D23 1.08044 0.00013 -0.00023 -0.00024 -0.00047 1.07998 D24 -3.11506 0.00011 -0.00022 -0.00067 -0.00089 -3.11595 D25 0.98749 0.00015 -0.00021 -0.00018 -0.00040 0.98709 D26 3.08424 0.00015 -0.00022 -0.00017 -0.00039 3.08385 D27 -1.11126 0.00013 -0.00021 -0.00060 -0.00081 -1.11207 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-2.271408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510239 -0.598497 0.112214 2 6 0 0.301036 0.314315 1.038565 3 6 0 1.634796 -0.314574 1.516051 4 6 0 2.849571 0.598717 1.316172 5 1 0 3.773895 0.121018 1.661806 6 1 0 2.979326 0.851233 0.256538 7 1 0 2.735797 1.540586 1.867333 8 1 0 1.810108 -1.250547 0.967404 9 1 0 1.560173 -0.600911 2.572925 10 1 0 0.514102 1.250741 0.504367 11 1 0 -0.312284 0.599858 1.902803 12 1 0 -1.443013 -0.120063 -0.208751 13 1 0 0.063269 -0.851883 -0.787978 14 1 0 -0.773727 -1.539993 0.610255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532814 0.000000 3 C 2.579252 1.549970 0.000000 4 C 3.764460 2.579337 1.532883 0.000000 5 H 4.612238 3.533630 2.187860 1.096373 0.000000 6 H 3.781482 2.841318 2.180193 1.097007 1.771815 7 H 4.265310 2.849327 2.185687 1.097197 1.770611 8 H 2.557445 2.175121 1.098996 2.149860 2.493961 9 H 3.215852 2.185709 1.097515 2.163581 2.500377 10 H 2.150055 1.098935 2.174780 2.557064 3.638981 11 H 2.163666 1.097545 2.185608 3.215815 4.121192 12 H 1.096351 2.187736 3.533508 4.611758 5.547363 13 H 1.097024 2.180094 2.840237 3.780895 4.551563 14 H 1.097217 2.185640 2.850105 4.266226 4.954350 6 7 8 9 10 6 H 0.000000 7 H 1.768948 0.000000 8 H 2.507963 3.075256 0.000000 9 H 3.080319 2.542826 1.749911 0.000000 10 H 2.509652 2.622521 2.854903 2.966784 0.000000 11 H 3.688912 3.190145 2.967072 2.323145 1.749910 12 H 4.551593 4.952811 3.639248 4.121657 2.493580 13 H 3.534828 4.462846 2.508335 3.687733 2.508871 14 H 4.464133 4.836008 2.624412 3.190774 3.075371 11 12 13 14 11 H 0.000000 12 H 2.501099 0.000000 13 H 3.080405 1.771990 0.000000 14 H 2.542159 1.770569 1.768929 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2332905 3.6803807 3.6135529 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1800814329 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.02D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000019 -0.000058 0.000209 Rot= 1.000000 -0.000004 -0.000006 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453110651 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768207 -0.000658033 0.001305670 2 6 0.000983952 0.001139495 -0.001230486 3 6 0.000021850 -0.001146847 -0.001582759 4 6 -0.000231043 0.000644551 0.001513646 5 1 -0.000005030 0.000007205 0.000001139 6 1 0.000004326 0.000003718 -0.000002713 7 1 -0.000009918 0.000006431 -0.000004874 8 1 -0.000000557 0.000003357 0.000008100 9 1 -0.000002677 0.000007068 0.000006130 10 1 -0.000002440 0.000000434 -0.000006309 11 1 -0.000003967 0.000004364 -0.000004571 12 1 0.000003013 -0.000008687 -0.000007080 13 1 0.000007071 -0.000002700 0.000001570 14 1 0.000003628 -0.000000355 0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582759 RMS 0.000558276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498942 RMS 0.000320130 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-07 DEPred=-2.27D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.83D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00289 0.00312 0.01290 0.03767 0.04098 Eigenvalues --- 0.04268 0.04795 0.05044 0.05390 0.05512 Eigenvalues --- 0.07482 0.07756 0.10220 0.12061 0.12767 Eigenvalues --- 0.13020 0.14455 0.15472 0.15682 0.16470 Eigenvalues --- 0.22158 0.22655 0.28150 0.28974 0.31015 Eigenvalues --- 0.33075 0.33347 0.33429 0.33547 0.33750 Eigenvalues --- 0.33890 0.34121 0.34391 0.34579 0.34884 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.08282953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03257 -0.03257 Iteration 1 RMS(Cart)= 0.00004982 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89660 0.00000 0.00001 -0.00001 0.00000 2.89660 R2 2.07180 0.00000 0.00000 0.00000 0.00000 2.07181 R3 2.07307 0.00000 0.00000 0.00000 -0.00001 2.07307 R4 2.07344 0.00000 0.00000 -0.00001 -0.00001 2.07343 R5 2.92902 0.00000 -0.00001 0.00000 -0.00001 2.92901 R6 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 R7 2.07406 0.00000 0.00000 0.00001 0.00001 2.07406 R8 2.89673 0.00000 0.00000 0.00000 0.00001 2.89674 R9 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07679 R10 2.07400 0.00000 0.00000 0.00001 0.00001 2.07401 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.07304 0.00001 0.00000 0.00002 0.00002 2.07306 R13 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A1 1.94696 0.00000 0.00000 0.00001 0.00001 1.94697 A2 1.93560 -0.00001 -0.00001 -0.00003 -0.00005 1.93556 A3 1.94311 0.00000 0.00001 -0.00001 0.00000 1.94311 A4 1.88110 0.00000 0.00000 -0.00001 -0.00001 1.88109 A5 1.87866 0.00000 0.00000 0.00001 0.00001 1.87867 A6 1.87530 0.00001 0.00001 0.00004 0.00005 1.87535 A7 1.98230 0.00000 -0.00002 0.00000 -0.00002 1.98229 A8 1.89261 0.00060 -0.00002 0.00001 -0.00001 1.89260 A9 1.91245 -0.00059 0.00002 0.00000 0.00003 1.91248 A10 1.90567 -0.00001 0.00001 0.00000 0.00001 1.90568 A11 1.92180 0.00002 0.00001 0.00000 0.00002 1.92182 A12 1.84359 -0.00001 -0.00001 -0.00002 -0.00003 1.84357 A13 1.98234 0.00000 -0.00001 0.00003 0.00001 1.98235 A14 1.90607 -0.00002 0.00000 0.00000 0.00000 1.90607 A15 1.92197 0.00002 0.00001 -0.00002 -0.00002 1.92196 A16 1.89221 0.00060 0.00000 0.00003 0.00003 1.89224 A17 1.91228 -0.00059 0.00002 -0.00004 -0.00002 1.91226 A18 1.84356 0.00000 0.00000 0.00000 0.00000 1.84355 A19 1.94703 0.00000 0.00000 -0.00001 0.00000 1.94702 A20 1.93567 0.00001 0.00000 0.00004 0.00003 1.93570 A21 1.94311 0.00000 -0.00001 -0.00003 -0.00003 1.94308 A22 1.88083 0.00000 0.00000 -0.00003 -0.00003 1.88080 A23 1.87873 0.00000 0.00001 0.00004 0.00005 1.87878 A24 1.87537 0.00000 -0.00001 -0.00001 -0.00002 1.87535 D1 -3.13693 -0.00028 0.00001 0.00004 0.00005 -3.13688 D2 -1.01518 0.00014 0.00000 0.00005 0.00004 -1.01514 D3 0.98905 0.00014 -0.00001 0.00003 0.00002 0.98907 D4 -1.03991 -0.00028 0.00000 0.00001 0.00001 -1.03990 D5 1.08184 0.00013 -0.00001 0.00002 0.00000 1.08184 D6 3.08607 0.00014 -0.00002 0.00000 -0.00002 3.08605 D7 1.04721 -0.00028 0.00001 0.00003 0.00004 1.04725 D8 -3.11423 0.00014 0.00000 0.00003 0.00003 -3.11419 D9 -1.11000 0.00014 -0.00001 0.00002 0.00001 -1.10999 D10 2.26195 0.00150 0.00000 0.00000 0.00000 2.26195 D11 0.14771 0.00074 0.00001 -0.00006 -0.00005 0.14766 D12 -1.86921 0.00074 0.00002 -0.00005 -0.00003 -1.86925 D13 0.14750 0.00074 0.00003 -0.00001 0.00002 0.14752 D14 -1.96675 -0.00002 0.00004 -0.00007 -0.00003 -1.96677 D15 2.29952 -0.00002 0.00004 -0.00006 -0.00002 2.29951 D16 -1.86914 0.00074 0.00003 0.00001 0.00004 -1.86910 D17 2.29980 -0.00002 0.00004 -0.00005 -0.00001 2.29979 D18 0.28289 -0.00002 0.00004 -0.00004 0.00000 0.28289 D19 -3.13878 -0.00028 0.00000 -0.00011 -0.00011 -3.13889 D20 -1.04202 -0.00028 0.00000 -0.00012 -0.00013 -1.04214 D21 1.04524 -0.00028 -0.00002 -0.00014 -0.00015 1.04509 D22 -1.01678 0.00014 -0.00002 -0.00007 -0.00008 -1.01686 D23 1.07998 0.00013 -0.00002 -0.00008 -0.00010 1.07988 D24 -3.11595 0.00013 -0.00003 -0.00009 -0.00012 -3.11607 D25 0.98709 0.00014 -0.00001 -0.00007 -0.00008 0.98701 D26 3.08385 0.00014 -0.00001 -0.00008 -0.00010 3.08375 D27 -1.11207 0.00014 -0.00003 -0.00010 -0.00012 -1.11220 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.048183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.097 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.55 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R9 R(3,8) 1.099 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.097 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5527 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9018 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3323 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7792 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6395 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4466 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5777 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.4388 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 109.5756 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 109.1871 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.1113 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6301 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5795 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.21 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.1209 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.4156 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 109.5658 -DE/DX = -0.0006 ! ! A18 A(8,3,9) 105.628 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5563 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9057 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3323 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7634 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6431 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4509 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.733 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -58.1655 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 56.6683 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -59.5826 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 61.9848 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.8187 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 60.0006 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -178.432 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -63.5981 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 129.6001 -DE/DX = 0.0015 ! ! D11 D(1,2,3,8) 8.4629 -DE/DX = 0.0007 ! ! D12 D(1,2,3,9) -107.0979 -DE/DX = 0.0007 ! ! D13 D(10,2,3,4) 8.451 -DE/DX = 0.0007 ! ! D14 D(10,2,3,8) -112.6862 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 131.7529 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -107.0938 -DE/DX = 0.0007 ! ! D17 D(11,2,3,8) 131.769 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 16.2081 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8386 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -59.7032 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.888 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -58.2573 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 61.8781 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -178.5307 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.5563 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.6917 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.7172 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00921655 RMS(Int)= 0.00636793 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00636783 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636783 Iteration 1 RMS(Cart)= 0.00604688 RMS(Int)= 0.00418617 Iteration 2 RMS(Cart)= 0.00397012 RMS(Int)= 0.00463365 Iteration 3 RMS(Cart)= 0.00260770 RMS(Int)= 0.00532594 Iteration 4 RMS(Cart)= 0.00171331 RMS(Int)= 0.00589548 Iteration 5 RMS(Cart)= 0.00112590 RMS(Int)= 0.00630565 Iteration 6 RMS(Cart)= 0.00073997 RMS(Int)= 0.00658772 Iteration 7 RMS(Cart)= 0.00048637 RMS(Int)= 0.00677783 Iteration 8 RMS(Cart)= 0.00031970 RMS(Int)= 0.00690464 Iteration 9 RMS(Cart)= 0.00021015 RMS(Int)= 0.00698876 Iteration 10 RMS(Cart)= 0.00013815 RMS(Int)= 0.00704437 Iteration 11 RMS(Cart)= 0.00009081 RMS(Int)= 0.00708106 Iteration 12 RMS(Cart)= 0.00005970 RMS(Int)= 0.00710523 Iteration 13 RMS(Cart)= 0.00003924 RMS(Int)= 0.00712115 Iteration 14 RMS(Cart)= 0.00002580 RMS(Int)= 0.00713162 Iteration 15 RMS(Cart)= 0.00001696 RMS(Int)= 0.00713851 Iteration 16 RMS(Cart)= 0.00001115 RMS(Int)= 0.00714304 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.00714602 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00714798 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00714927 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715011 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715067 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524602 -0.604980 0.120625 2 6 0 0.311992 0.318434 1.013433 3 6 0 1.642297 -0.318688 1.489622 4 6 0 2.855338 0.605178 1.331777 5 1 0 3.775514 0.125939 1.686226 6 1 0 3.004476 0.879270 0.280038 7 1 0 2.725067 1.535370 1.898937 8 1 0 1.811611 -1.254623 0.939039 9 1 0 1.567231 -0.606586 2.546045 10 1 0 0.530876 1.254835 0.481534 11 1 0 -0.300664 0.605546 1.877626 12 1 0 -1.459759 -0.125025 -0.191020 13 1 0 0.029034 -0.879918 -0.785703 14 1 0 -0.785601 -1.534751 0.641525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532869 0.000000 3 C 2.579064 1.549966 0.000000 4 C 3.788848 2.579182 1.532942 0.000000 5 H 4.634258 3.533510 2.187912 1.096370 0.000000 6 H 3.831814 2.846379 2.180304 1.097052 1.771827 7 H 4.278299 2.843938 2.185740 1.097222 1.770644 8 H 2.559244 2.174604 1.098992 2.168519 2.514191 9 H 3.202879 2.186364 1.097520 2.145236 2.480402 10 H 2.168686 1.098942 2.174276 2.558924 3.640517 11 H 2.145361 1.097547 2.186288 3.202858 4.108757 12 H 1.096356 2.187798 3.533386 4.633807 5.567325 13 H 1.097057 2.180138 2.845119 3.831087 4.599814 14 H 1.097239 2.185709 2.844780 4.279274 4.965185 6 7 8 9 10 6 H 0.000000 7 H 1.769002 0.000000 8 H 2.531938 3.088668 0.000000 9 H 3.067284 2.519386 1.749898 0.000000 10 H 2.510049 2.627205 2.854290 2.966669 0.000000 11 H 3.681190 3.165450 2.966965 2.324882 1.749888 12 H 4.599988 4.963627 3.640726 4.109269 2.513756 13 H 3.617153 4.506606 2.508529 3.679851 2.532766 14 H 4.508088 4.830272 2.629163 3.166150 3.088770 11 12 13 14 11 H 0.000000 12 H 2.481236 0.000000 13 H 3.067349 1.772009 0.000000 14 H 2.518727 1.770578 1.769016 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6801387 3.6641561 3.5755099 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1138390870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.99D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002732 -0.000465 -0.007645 Rot= 1.000000 0.000029 -0.000002 -0.000087 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453176679 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692894 0.000449566 -0.001035789 2 6 -0.000720915 -0.000367553 0.001764767 3 6 -0.000539618 0.000355913 0.001815554 4 6 0.000129411 -0.000438367 -0.001212652 5 1 -0.000031413 0.000012546 -0.000006715 6 1 0.000356266 0.000275320 -0.000035302 7 1 -0.000368874 -0.000283889 0.000043790 8 1 0.001712579 0.001057384 -0.000626777 9 1 -0.001633458 -0.001308746 -0.000093645 10 1 -0.000936915 -0.001048962 -0.001581732 11 1 0.001316118 0.001313317 0.000952310 12 1 0.000032059 -0.000013433 0.000004625 13 1 -0.000251149 -0.000273227 -0.000250922 14 1 0.000243016 0.000270133 0.000262488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815554 RMS 0.000836971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419127 RMS 0.000594647 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.00312 0.01288 0.03766 0.04100 Eigenvalues --- 0.04260 0.04794 0.05044 0.05391 0.05511 Eigenvalues --- 0.07477 0.07748 0.10221 0.12060 0.12767 Eigenvalues --- 0.13014 0.14470 0.15453 0.15684 0.16476 Eigenvalues --- 0.22155 0.22707 0.28148 0.28986 0.31005 Eigenvalues --- 0.33074 0.33344 0.33429 0.33548 0.33750 Eigenvalues --- 0.33889 0.34122 0.34393 0.34583 0.34883 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.79899362D-04 EMin= 2.89199863D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01648621 RMS(Int)= 0.00028337 Iteration 2 RMS(Cart)= 0.00027093 RMS(Int)= 0.00008393 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008393 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89670 -0.00007 0.00000 -0.00037 -0.00037 2.89633 R2 2.07181 -0.00003 0.00000 -0.00003 -0.00003 2.07178 R3 2.07314 0.00014 0.00000 -0.00023 -0.00023 2.07291 R4 2.07348 -0.00016 0.00000 -0.00004 -0.00004 2.07344 R5 2.92901 -0.00021 0.00000 -0.00182 -0.00182 2.92719 R6 2.07670 -0.00031 0.00000 0.00038 0.00038 2.07708 R7 2.07406 0.00036 0.00000 0.00023 0.00023 2.07429 R8 2.89684 -0.00007 0.00000 -0.00019 -0.00019 2.89665 R9 2.07679 -0.00032 0.00000 -0.00002 -0.00002 2.07678 R10 2.07401 0.00036 0.00000 0.00026 0.00026 2.07427 R11 2.07184 -0.00003 0.00000 -0.00022 -0.00022 2.07162 R12 2.07313 0.00015 0.00000 0.00008 0.00008 2.07321 R13 2.07345 -0.00018 0.00000 -0.00003 -0.00003 2.07342 A1 1.94697 -0.00001 0.00000 0.00007 0.00007 1.94705 A2 1.93556 0.00075 0.00000 -0.00121 -0.00121 1.93435 A3 1.94312 -0.00074 0.00000 0.00054 0.00054 1.94366 A4 1.88108 -0.00024 0.00000 0.00013 0.00013 1.88121 A5 1.87864 0.00025 0.00000 -0.00004 -0.00004 1.87860 A6 1.87536 0.00000 0.00000 0.00055 0.00055 1.87591 A7 1.98203 -0.00014 0.00000 0.00030 0.00013 1.98216 A8 1.91783 -0.00134 0.00000 -0.02652 -0.02649 1.89133 A9 1.88761 0.00142 0.00000 0.02724 0.02727 1.91488 A10 1.90499 0.00110 0.00000 -0.00021 -0.00040 1.90459 A11 1.92274 -0.00103 0.00000 -0.00073 -0.00093 1.92181 A12 1.84355 -0.00001 0.00000 -0.00011 0.00010 1.84364 A13 1.98210 -0.00014 0.00000 0.00071 0.00055 1.98265 A14 1.90538 0.00109 0.00000 -0.00029 -0.00047 1.90492 A15 1.92287 -0.00104 0.00000 -0.00123 -0.00142 1.92145 A16 1.91746 -0.00133 0.00000 -0.02598 -0.02595 1.89151 A17 1.88739 0.00142 0.00000 0.02649 0.02652 1.91391 A18 1.84353 0.00000 0.00000 0.00025 0.00045 1.84399 A19 1.94703 -0.00001 0.00000 -0.00012 -0.00012 1.94691 A20 1.93571 0.00075 0.00000 -0.00019 -0.00019 1.93552 A21 1.94309 -0.00075 0.00000 0.00019 0.00019 1.94329 A22 1.88079 -0.00024 0.00000 -0.00018 -0.00018 1.88061 A23 1.87875 0.00026 0.00000 0.00044 0.00044 1.87919 A24 1.87537 0.00000 0.00000 -0.00014 -0.00014 1.87523 D1 3.13467 -0.00036 0.00000 0.00855 0.00855 -3.13996 D2 -1.00936 -0.00004 0.00000 -0.01136 -0.01124 -1.02060 D3 0.99492 0.00002 0.00000 -0.01053 -0.01065 0.98428 D4 -1.05154 -0.00017 0.00000 0.00794 0.00794 -1.04360 D5 1.08762 0.00015 0.00000 -0.01197 -0.01186 1.07576 D6 3.09190 0.00021 0.00000 -0.01114 -0.01126 3.08064 D7 1.03564 -0.00016 0.00000 0.00818 0.00818 1.04382 D8 -3.10839 0.00016 0.00000 -0.01173 -0.01161 -3.12000 D9 -1.10411 0.00022 0.00000 -0.01090 -0.01102 -1.11512 D10 2.32477 -0.00078 0.00000 0.00000 0.00001 2.32478 D11 0.17869 0.00023 0.00000 0.03335 0.03337 0.21206 D12 -1.83831 0.00020 0.00000 0.03390 0.03389 -1.80442 D13 0.17855 0.00024 0.00000 0.03428 0.03429 0.21285 D14 -1.96753 0.00125 0.00000 0.06763 0.06766 -1.89987 D15 2.29865 0.00121 0.00000 0.06818 0.06818 2.36683 D16 -1.83816 0.00020 0.00000 0.03494 0.03493 -1.80323 D17 2.29894 0.00121 0.00000 0.06830 0.06829 2.36723 D18 0.28194 0.00117 0.00000 0.06885 0.06881 0.35075 D19 3.13266 -0.00036 0.00000 0.00562 0.00563 3.13829 D20 -1.05378 -0.00017 0.00000 0.00518 0.00519 -1.04859 D21 1.03348 -0.00017 0.00000 0.00501 0.00502 1.03850 D22 -1.01108 -0.00005 0.00000 -0.01370 -0.01359 -1.02467 D23 1.08566 0.00015 0.00000 -0.01414 -0.01403 1.07163 D24 -3.11027 0.00015 0.00000 -0.01431 -0.01420 -3.12446 D25 0.99286 0.00003 0.00000 -0.01255 -0.01267 0.98019 D26 3.08960 0.00022 0.00000 -0.01299 -0.01311 3.07649 D27 -1.10632 0.00022 0.00000 -0.01316 -0.01328 -1.11960 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.057312 0.001800 NO RMS Displacement 0.016502 0.001200 NO Predicted change in Energy=-2.466120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525441 -0.606968 0.125815 2 6 0 0.310198 0.317196 1.018403 3 6 0 1.640701 -0.317778 1.493769 4 6 0 2.852840 0.607123 1.336022 5 1 0 3.774224 0.126438 1.684975 6 1 0 2.998313 0.885739 0.284912 7 1 0 2.724222 1.534923 1.907434 8 1 0 1.827878 -1.235345 0.918613 9 1 0 1.553441 -0.636914 2.540379 10 1 0 0.530169 1.235675 0.456153 11 1 0 -0.286296 0.635435 1.883153 12 1 0 -1.457312 -0.125023 -0.192473 13 1 0 0.032229 -0.886731 -0.776406 14 1 0 -0.792356 -1.533769 0.648957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532672 0.000000 3 C 2.578197 1.549001 0.000000 4 C 3.788324 2.578753 1.532843 0.000000 5 H 4.632060 3.532730 2.187649 1.096255 0.000000 6 H 3.830186 2.843802 2.180114 1.097097 1.771652 7 H 4.280441 2.846181 2.185781 1.097209 1.770824 8 H 2.561542 2.173405 1.098984 2.149294 2.496002 9 H 3.186341 2.184580 1.097659 2.164842 2.499259 10 H 2.149132 1.099143 2.173280 2.562040 3.642019 11 H 2.165408 1.097668 2.184846 3.186586 4.097093 12 H 1.096340 2.187663 3.532457 4.631387 5.563903 13 H 1.096935 2.179001 2.839821 3.827505 4.592106 14 H 1.097215 2.185906 2.848176 4.282864 4.968226 6 7 8 9 10 6 H 0.000000 7 H 1.768938 0.000000 8 H 2.504094 3.074993 0.000000 9 H 3.081113 2.547199 1.750302 0.000000 10 H 2.498703 2.647572 2.829109 2.982897 0.000000 11 H 3.661377 3.142115 2.983267 2.331406 1.750209 12 H 4.593705 4.964903 3.641401 4.098188 2.494452 13 H 3.614650 4.507131 2.493788 3.657534 2.504347 14 H 4.511731 4.833938 2.650923 3.143977 3.075071 11 12 13 14 11 H 0.000000 12 H 2.501559 0.000000 13 H 3.080860 1.771978 0.000000 14 H 2.546523 1.770519 1.769253 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6812805 3.6666966 3.5782706 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1441994051 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.97D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.002026 -0.001366 0.005329 Rot= 1.000000 0.000049 -0.000043 -0.000266 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453424021 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896238 -0.000694189 0.001593122 2 6 0.001252330 0.001430694 -0.001491801 3 6 -0.000008487 -0.001252187 -0.001792406 4 6 -0.000389093 0.000782813 0.001679479 5 1 0.000034489 0.000008065 0.000072100 6 1 -0.000059020 -0.000025948 0.000072943 7 1 0.000044700 0.000012867 0.000032156 8 1 0.000052653 -0.000011627 -0.000055120 9 1 -0.000035081 -0.000061055 -0.000053552 10 1 -0.000009635 -0.000054228 -0.000022876 11 1 0.000044499 0.000005222 -0.000019165 12 1 -0.000001667 -0.000011527 0.000024498 13 1 -0.000023437 -0.000065669 -0.000011677 14 1 -0.000006013 -0.000063231 -0.000027701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792406 RMS 0.000656086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828905 RMS 0.000392280 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.47D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.0363D+00 5.0429D-01 Trust test= 1.00D+00 RLast= 1.68D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00312 0.01289 0.03769 0.04097 Eigenvalues --- 0.04268 0.04794 0.05041 0.05394 0.05512 Eigenvalues --- 0.07482 0.07755 0.10172 0.12057 0.12766 Eigenvalues --- 0.13018 0.14456 0.15483 0.15738 0.16455 Eigenvalues --- 0.22159 0.22634 0.28148 0.28976 0.31013 Eigenvalues --- 0.33073 0.33349 0.33428 0.33548 0.33766 Eigenvalues --- 0.33900 0.34123 0.34396 0.34581 0.34883 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.89379924D-07 EMin= 2.89579094D-03 Quartic linear search produced a step of 0.03018. Iteration 1 RMS(Cart)= 0.00079234 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89633 0.00008 -0.00001 0.00026 0.00024 2.89658 R2 2.07178 -0.00001 0.00000 -0.00002 -0.00002 2.07176 R3 2.07291 0.00001 -0.00001 0.00002 0.00001 2.07292 R4 2.07344 0.00004 0.00000 0.00014 0.00014 2.07357 R5 2.92719 -0.00008 -0.00006 -0.00025 -0.00031 2.92688 R6 2.07708 -0.00003 0.00001 -0.00008 -0.00007 2.07701 R7 2.07429 -0.00004 0.00001 -0.00013 -0.00013 2.07417 R8 2.89665 -0.00002 -0.00001 -0.00004 -0.00005 2.89661 R9 2.07678 0.00005 0.00000 0.00019 0.00019 2.07697 R10 2.07427 -0.00003 0.00001 -0.00011 -0.00011 2.07417 R11 2.07162 0.00005 -0.00001 0.00016 0.00016 2.07178 R12 2.07321 -0.00008 0.00000 -0.00027 -0.00027 2.07294 R13 2.07342 0.00001 0.00000 0.00006 0.00006 2.07348 A1 1.94705 -0.00004 0.00000 -0.00026 -0.00025 1.94679 A2 1.93435 0.00008 -0.00004 0.00049 0.00046 1.93481 A3 1.94366 0.00004 0.00002 0.00032 0.00033 1.94400 A4 1.88121 -0.00001 0.00000 0.00014 0.00015 1.88136 A5 1.87860 -0.00002 0.00000 -0.00021 -0.00021 1.87839 A6 1.87591 -0.00007 0.00002 -0.00052 -0.00050 1.87541 A7 1.98216 -0.00001 0.00000 0.00007 0.00006 1.98222 A8 1.89133 0.00073 -0.00080 0.00013 -0.00067 1.89066 A9 1.91488 -0.00071 0.00082 -0.00032 0.00050 1.91538 A10 1.90459 0.00000 -0.00001 -0.00008 -0.00010 1.90449 A11 1.92181 0.00001 -0.00003 0.00012 0.00009 1.92190 A12 1.84364 0.00000 0.00000 0.00009 0.00010 1.84374 A13 1.98265 -0.00009 0.00002 -0.00037 -0.00035 1.98229 A14 1.90492 0.00002 -0.00001 -0.00029 -0.00031 1.90461 A15 1.92145 0.00004 -0.00004 0.00051 0.00046 1.92191 A16 1.89151 0.00073 -0.00078 -0.00021 -0.00099 1.89051 A17 1.91391 -0.00066 0.00080 0.00049 0.00129 1.91520 A18 1.84399 -0.00002 0.00001 -0.00014 -0.00012 1.84387 A19 1.94691 0.00000 0.00000 0.00003 0.00002 1.94693 A20 1.93552 -0.00007 -0.00001 -0.00059 -0.00059 1.93493 A21 1.94329 0.00006 0.00001 0.00054 0.00055 1.94383 A22 1.88061 0.00004 -0.00001 0.00041 0.00040 1.88101 A23 1.87919 -0.00005 0.00001 -0.00055 -0.00054 1.87865 A24 1.87523 0.00001 0.00000 0.00017 0.00016 1.87540 D1 -3.13996 -0.00036 0.00026 -0.00141 -0.00115 -3.14111 D2 -1.02060 0.00015 -0.00034 -0.00138 -0.00172 -1.02232 D3 0.98428 0.00017 -0.00032 -0.00138 -0.00170 0.98258 D4 -1.04360 -0.00034 0.00024 -0.00107 -0.00083 -1.04442 D5 1.07576 0.00017 -0.00036 -0.00104 -0.00139 1.07437 D6 3.08064 0.00019 -0.00034 -0.00103 -0.00138 3.07926 D7 1.04382 -0.00035 0.00025 -0.00118 -0.00094 1.04289 D8 -3.12000 0.00016 -0.00035 -0.00116 -0.00150 -3.12151 D9 -1.11512 0.00019 -0.00033 -0.00115 -0.00149 -1.11661 D10 2.32478 0.00183 0.00000 0.00000 0.00000 2.32478 D11 0.21206 0.00094 0.00101 0.00072 0.00173 0.21379 D12 -1.80442 0.00094 0.00102 0.00077 0.00179 -1.80263 D13 0.21285 0.00090 0.00104 -0.00015 0.00089 0.21373 D14 -1.89987 0.00001 0.00204 0.00057 0.00262 -1.89726 D15 2.36683 0.00001 0.00206 0.00062 0.00268 2.36951 D16 -1.80323 0.00090 0.00105 -0.00028 0.00078 -1.80246 D17 2.36723 0.00001 0.00206 0.00044 0.00251 2.36974 D18 0.35075 0.00001 0.00208 0.00049 0.00257 0.35331 D19 3.13829 -0.00034 0.00017 0.00060 0.00077 3.13906 D20 -1.04859 -0.00033 0.00016 0.00074 0.00089 -1.04770 D21 1.03850 -0.00032 0.00015 0.00091 0.00107 1.03957 D22 -1.02467 0.00015 -0.00041 -0.00016 -0.00057 -1.02524 D23 1.07163 0.00016 -0.00042 -0.00002 -0.00044 1.07119 D24 -3.12446 0.00017 -0.00043 0.00016 -0.00027 -3.12473 D25 0.98019 0.00017 -0.00038 -0.00018 -0.00057 0.97963 D26 3.07649 0.00018 -0.00040 -0.00004 -0.00044 3.07605 D27 -1.11960 0.00019 -0.00040 0.00014 -0.00027 -1.11987 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002516 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-5.003054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525319 -0.607030 0.125909 2 6 0 0.310440 0.317319 1.018414 3 6 0 1.640549 -0.317684 1.494310 4 6 0 2.852585 0.607264 1.336285 5 1 0 3.774188 0.126541 1.684866 6 1 0 2.997073 0.885753 0.285156 7 1 0 2.724801 1.535060 1.907952 8 1 0 1.828293 -1.234602 0.918115 9 1 0 1.552855 -0.638188 2.540408 10 1 0 0.530894 1.234988 0.455108 11 1 0 -0.285881 0.636767 1.882754 12 1 0 -1.457453 -0.125155 -0.191670 13 1 0 0.031777 -0.886879 -0.776650 14 1 0 -0.791994 -1.534156 0.648750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532802 0.000000 3 C 2.578222 1.548837 0.000000 4 C 3.788108 2.578297 1.532819 0.000000 5 H 4.631872 3.532437 2.187707 1.096337 0.000000 6 H 3.828970 2.842320 2.179558 1.096953 1.771864 7 H 4.281064 2.846631 2.186175 1.097240 1.770566 8 H 2.561432 2.173108 1.099085 2.148607 2.495421 9 H 3.185842 2.184732 1.097603 2.165724 2.500216 10 H 2.148718 1.099104 2.173032 2.561399 3.641418 11 H 2.165841 1.097601 2.184719 3.185823 4.096785 12 H 1.096327 2.187586 3.532310 4.631146 5.563705 13 H 1.096943 2.179450 2.840667 3.828044 4.592573 14 H 1.097288 2.186315 2.848165 4.282679 4.968045 6 7 8 9 10 6 H 0.000000 7 H 1.768954 0.000000 8 H 2.502517 3.074822 0.000000 9 H 3.081286 2.548816 1.750260 0.000000 10 H 2.496576 2.648401 2.827808 2.983567 0.000000 11 H 3.659522 3.141938 2.983669 2.332160 1.750190 12 H 4.592614 4.965478 3.641240 4.097488 2.494360 13 H 3.614227 4.508354 2.494115 3.657649 2.503730 14 H 4.510564 4.834617 2.651074 3.143158 3.075010 11 12 13 14 11 H 0.000000 12 H 2.501268 0.000000 13 H 3.081368 1.772070 0.000000 14 H 2.547905 1.770431 1.768991 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6804602 3.6671289 3.5786288 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1472653810 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.97D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000105 -0.000041 0.000124 Rot= 1.000000 0.000031 0.000032 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453424535 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000958537 -0.000759582 0.001697379 2 6 0.001231253 0.001373354 -0.001612607 3 6 0.000058283 -0.001357412 -0.002009202 4 6 -0.000330137 0.000764431 0.001914656 5 1 0.000002635 0.000011298 0.000013796 6 1 -0.000005535 0.000004701 0.000008758 7 1 -0.000003218 0.000007757 0.000008654 8 1 0.000010292 -0.000002952 -0.000000026 9 1 -0.000005025 0.000003554 -0.000010450 10 1 0.000000245 -0.000006752 0.000003121 11 1 -0.000006515 -0.000009120 -0.000005027 12 1 -0.000003072 -0.000010403 -0.000006302 13 1 0.000005260 -0.000006896 0.000000769 14 1 0.000004071 -0.000011977 -0.000003517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009202 RMS 0.000700731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910922 RMS 0.000408166 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.14D-07 DEPred=-5.00D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.82D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00289 0.00312 0.01316 0.03731 0.04093 Eigenvalues --- 0.04266 0.04794 0.05005 0.05385 0.05500 Eigenvalues --- 0.07483 0.07765 0.10152 0.11975 0.12763 Eigenvalues --- 0.12932 0.14497 0.15485 0.15714 0.16463 Eigenvalues --- 0.22158 0.22660 0.28050 0.29053 0.31021 Eigenvalues --- 0.33064 0.33347 0.33436 0.33529 0.33613 Eigenvalues --- 0.33898 0.34114 0.34325 0.34542 0.34857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.39085088D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02571 -0.02571 Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 0.00000 0.00001 -0.00001 -0.00001 2.89657 R2 2.07176 0.00000 0.00000 0.00002 0.00001 2.07177 R3 2.07292 0.00000 0.00000 -0.00001 -0.00001 2.07291 R4 2.07357 0.00001 0.00000 0.00001 0.00002 2.07359 R5 2.92688 -0.00001 -0.00001 -0.00001 -0.00002 2.92686 R6 2.07701 -0.00001 0.00000 -0.00002 -0.00002 2.07698 R7 2.07417 0.00000 0.00000 0.00000 0.00000 2.07416 R8 2.89661 0.00001 0.00000 0.00002 0.00002 2.89663 R9 2.07697 0.00001 0.00000 0.00002 0.00002 2.07699 R10 2.07417 -0.00001 0.00000 -0.00003 -0.00003 2.07414 R11 2.07178 0.00001 0.00000 0.00001 0.00002 2.07179 R12 2.07294 -0.00001 -0.00001 -0.00001 -0.00002 2.07292 R13 2.07348 0.00000 0.00000 0.00001 0.00001 2.07350 A1 1.94679 0.00000 -0.00001 0.00005 0.00004 1.94683 A2 1.93481 0.00000 0.00001 0.00001 0.00002 1.93483 A3 1.94400 0.00000 0.00001 -0.00002 -0.00001 1.94398 A4 1.88136 0.00000 0.00000 0.00001 0.00002 1.88137 A5 1.87839 0.00000 -0.00001 -0.00003 -0.00003 1.87836 A6 1.87541 0.00000 -0.00001 -0.00003 -0.00004 1.87537 A7 1.98222 0.00000 0.00000 -0.00003 -0.00003 1.98220 A8 1.89066 0.00077 -0.00002 0.00007 0.00006 1.89072 A9 1.91538 -0.00076 0.00001 -0.00006 -0.00004 1.91534 A10 1.90449 -0.00002 0.00000 -0.00001 -0.00001 1.90448 A11 1.92190 0.00003 0.00000 0.00000 0.00000 1.92190 A12 1.84374 -0.00001 0.00000 0.00003 0.00003 1.84378 A13 1.98229 0.00000 -0.00001 0.00001 0.00000 1.98229 A14 1.90461 -0.00001 -0.00001 0.00004 0.00003 1.90464 A15 1.92191 0.00003 0.00001 -0.00003 -0.00001 1.92190 A16 1.89051 0.00076 -0.00003 -0.00003 -0.00005 1.89046 A17 1.91520 -0.00075 0.00003 0.00001 0.00005 1.91525 A18 1.84387 -0.00001 0.00000 -0.00001 -0.00002 1.84385 A19 1.94693 0.00000 0.00000 0.00002 0.00002 1.94695 A20 1.93493 0.00000 -0.00002 0.00000 -0.00002 1.93491 A21 1.94383 0.00000 0.00001 0.00000 0.00001 1.94384 A22 1.88101 0.00000 0.00001 0.00003 0.00004 1.88106 A23 1.87865 -0.00001 -0.00001 -0.00006 -0.00007 1.87858 A24 1.87540 0.00000 0.00000 0.00001 0.00001 1.87541 D1 -3.14111 -0.00036 -0.00003 -0.00009 -0.00011 -3.14123 D2 -1.02232 0.00017 -0.00004 -0.00006 -0.00011 -1.02243 D3 0.98258 0.00018 -0.00004 -0.00002 -0.00006 0.98252 D4 -1.04442 -0.00035 -0.00002 -0.00003 -0.00005 -1.04447 D5 1.07437 0.00017 -0.00004 -0.00001 -0.00005 1.07432 D6 3.07926 0.00019 -0.00004 0.00004 0.00000 3.07927 D7 1.04289 -0.00035 -0.00002 -0.00007 -0.00009 1.04279 D8 -3.12151 0.00017 -0.00004 -0.00005 -0.00009 -3.12159 D9 -1.11661 0.00018 -0.00004 0.00000 -0.00004 -1.11665 D10 2.32478 0.00191 0.00000 0.00000 0.00000 2.32478 D11 0.21379 0.00095 0.00004 0.00000 0.00004 0.21383 D12 -1.80263 0.00095 0.00005 0.00001 0.00005 -1.80258 D13 0.21373 0.00094 0.00002 -0.00007 -0.00004 0.21369 D14 -1.89726 -0.00003 0.00007 -0.00007 0.00000 -1.89726 D15 2.36951 -0.00002 0.00007 -0.00006 0.00001 2.36951 D16 -1.80246 0.00094 0.00002 -0.00010 -0.00008 -1.80254 D17 2.36974 -0.00003 0.00006 -0.00010 -0.00004 2.36970 D18 0.35331 -0.00003 0.00007 -0.00009 -0.00003 0.35329 D19 3.13906 -0.00036 0.00002 -0.00004 -0.00002 3.13904 D20 -1.04770 -0.00035 0.00002 0.00002 0.00004 -1.04766 D21 1.03957 -0.00035 0.00003 0.00003 0.00005 1.03962 D22 -1.02524 0.00017 -0.00001 0.00000 -0.00001 -1.02525 D23 1.07119 0.00017 -0.00001 0.00006 0.00005 1.07123 D24 -3.12473 0.00017 -0.00001 0.00007 0.00006 -3.12467 D25 0.97963 0.00018 -0.00001 -0.00002 -0.00003 0.97959 D26 3.07605 0.00018 -0.00001 0.00004 0.00002 3.07608 D27 -1.11987 0.00019 -0.00001 0.00004 0.00004 -1.11983 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.800931D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5488 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.097 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5429 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8563 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3828 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7938 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6239 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.573 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.327 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 109.7433 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 109.1191 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.1166 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6386 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.577 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1261 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.1175 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.3184 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 109.7329 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 105.6459 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5508 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8631 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3733 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.774 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6386 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4522 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.9724 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -58.5745 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 56.2975 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -59.841 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 61.5569 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 176.4289 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 59.753 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -178.8491 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -63.9771 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 133.2002 -DE/DX = 0.0019 ! ! D11 D(1,2,3,8) 12.2493 -DE/DX = 0.0009 ! ! D12 D(1,2,3,9) -103.2832 -DE/DX = 0.0009 ! ! D13 D(10,2,3,4) 12.2461 -DE/DX = 0.0009 ! ! D14 D(10,2,3,8) -108.7048 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 135.7627 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -103.2732 -DE/DX = 0.0009 ! ! D17 D(11,2,3,8) 135.7759 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 20.2434 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.8549 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.0288 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 59.5627 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -58.7418 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 61.3745 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -179.034 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 56.1285 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 176.2448 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.1636 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00919180 RMS(Int)= 0.00636819 Iteration 2 RMS(Cart)= 0.00006127 RMS(Int)= 0.00636810 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636810 Iteration 1 RMS(Cart)= 0.00603172 RMS(Int)= 0.00418678 Iteration 2 RMS(Cart)= 0.00396076 RMS(Int)= 0.00463428 Iteration 3 RMS(Cart)= 0.00260190 RMS(Int)= 0.00532669 Iteration 4 RMS(Cart)= 0.00170969 RMS(Int)= 0.00589640 Iteration 5 RMS(Cart)= 0.00112363 RMS(Int)= 0.00630673 Iteration 6 RMS(Cart)= 0.00073855 RMS(Int)= 0.00658895 Iteration 7 RMS(Cart)= 0.00048548 RMS(Int)= 0.00677916 Iteration 8 RMS(Cart)= 0.00031915 RMS(Int)= 0.00690606 Iteration 9 RMS(Cart)= 0.00020981 RMS(Int)= 0.00699024 Iteration 10 RMS(Cart)= 0.00013793 RMS(Int)= 0.00704590 Iteration 11 RMS(Cart)= 0.00009068 RMS(Int)= 0.00708262 Iteration 12 RMS(Cart)= 0.00005962 RMS(Int)= 0.00710682 Iteration 13 RMS(Cart)= 0.00003919 RMS(Int)= 0.00712276 Iteration 14 RMS(Cart)= 0.00002577 RMS(Int)= 0.00713324 Iteration 15 RMS(Cart)= 0.00001694 RMS(Int)= 0.00714014 Iteration 16 RMS(Cart)= 0.00001114 RMS(Int)= 0.00714468 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00714766 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00714962 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00715091 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715176 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715232 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539116 -0.613040 0.134698 2 6 0 0.321412 0.321158 0.992837 3 6 0 1.648270 -0.321436 1.467589 4 6 0 2.857681 0.613263 1.351839 5 1 0 3.775067 0.131020 1.709372 6 1 0 3.021327 0.913098 0.309398 7 1 0 2.713036 1.528965 1.938849 8 1 0 1.830595 -1.238354 0.889631 9 1 0 1.560046 -0.643317 2.513200 10 1 0 0.547234 1.238817 0.431664 11 1 0 -0.274272 0.641924 1.857125 12 1 0 -1.473762 -0.129795 -0.173311 13 1 0 -0.002366 -0.914220 -0.773346 14 1 0 -0.802341 -1.528083 0.680162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532853 0.000000 3 C 2.578040 1.548828 0.000000 4 C 3.810968 2.578152 1.532884 0.000000 5 H 4.652461 3.532323 2.187793 1.096350 0.000000 6 H 3.877676 2.847283 2.179625 1.096980 1.771919 7 H 4.291811 2.841408 2.186274 1.097275 1.770541 8 H 2.564463 2.172639 1.099098 2.167262 2.515578 9 H 3.172486 2.185390 1.097586 2.147466 2.480334 10 H 2.167422 1.099094 2.172512 2.564412 3.643989 11 H 2.147517 1.097599 2.185399 3.172580 4.084115 12 H 1.096339 2.187673 3.532190 4.651840 5.582359 13 H 1.096975 2.179540 2.845660 3.876788 4.639549 14 H 1.097324 2.186385 2.842804 4.293282 4.976400 6 7 8 9 10 6 H 0.000000 7 H 1.769024 0.000000 8 H 2.526511 3.088302 0.000000 9 H 3.068309 2.525485 1.750212 0.000000 10 H 2.498436 2.654523 2.827211 2.983456 0.000000 11 H 3.651023 3.117295 2.983614 2.333881 1.750169 12 H 4.639662 4.974132 3.643834 4.084732 2.514661 13 H 3.695151 4.549567 2.496057 3.649096 2.527781 14 H 4.551623 4.825734 2.657098 3.118286 3.088501 11 12 13 14 11 H 0.000000 12 H 2.481330 0.000000 13 H 3.068370 1.772110 0.000000 14 H 2.524485 1.770432 1.769032 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1235850 3.6518177 3.5433988 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0850608133 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.94D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002781 -0.000391 -0.007774 Rot= 1.000000 0.000030 0.000001 -0.000074 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453564012 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516026 0.000270085 -0.000678188 2 6 -0.000448941 -0.000073437 0.001463678 3 6 -0.000560916 0.000062425 0.001411275 4 6 0.000042953 -0.000257629 -0.000828539 5 1 -0.000034421 0.000011176 -0.000012802 6 1 0.000354878 0.000285854 -0.000022227 7 1 -0.000366589 -0.000285705 0.000037594 8 1 0.001707281 0.001074518 -0.000580955 9 1 -0.001629136 -0.001300176 -0.000156471 10 1 -0.000958710 -0.001068645 -0.001531138 11 1 0.001349940 0.001292241 0.000903744 12 1 0.000037615 -0.000011321 -0.000001323 13 1 -0.000260066 -0.000271443 -0.000251926 14 1 0.000250087 0.000272057 0.000247277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707281 RMS 0.000764306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280879 RMS 0.000576202 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.00311 0.01315 0.03734 0.04095 Eigenvalues --- 0.04254 0.04794 0.05004 0.05385 0.05499 Eigenvalues --- 0.07478 0.07757 0.10152 0.11976 0.12763 Eigenvalues --- 0.12928 0.14514 0.15467 0.15715 0.16470 Eigenvalues --- 0.22154 0.22719 0.28047 0.29067 0.31011 Eigenvalues --- 0.33063 0.33344 0.33435 0.33530 0.33614 Eigenvalues --- 0.33898 0.34115 0.34328 0.34544 0.34855 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.68701493D-04 EMin= 2.89328714D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01624043 RMS(Int)= 0.00027076 Iteration 2 RMS(Cart)= 0.00025700 RMS(Int)= 0.00008018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008018 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89667 -0.00009 0.00000 -0.00042 -0.00042 2.89625 R2 2.07178 -0.00003 0.00000 0.00017 0.00017 2.07195 R3 2.07298 0.00015 0.00000 -0.00030 -0.00030 2.07268 R4 2.07364 -0.00016 0.00000 0.00024 0.00024 2.07389 R5 2.92686 -0.00028 0.00000 -0.00237 -0.00237 2.92449 R6 2.07699 -0.00030 0.00000 0.00001 0.00001 2.07700 R7 2.07416 0.00036 0.00000 0.00014 0.00014 2.07430 R8 2.89673 -0.00009 0.00000 0.00001 0.00001 2.89674 R9 2.07699 -0.00031 0.00000 0.00041 0.00041 2.07741 R10 2.07414 0.00036 0.00000 -0.00025 -0.00025 2.07389 R11 2.07180 -0.00003 0.00000 0.00011 0.00011 2.07191 R12 2.07299 0.00016 0.00000 -0.00029 -0.00029 2.07270 R13 2.07355 -0.00018 0.00000 0.00019 0.00019 2.07374 A1 1.94684 -0.00001 0.00000 0.00059 0.00059 1.94742 A2 1.93483 0.00075 0.00000 -0.00042 -0.00042 1.93442 A3 1.94399 -0.00073 0.00000 0.00035 0.00035 1.94435 A4 1.88136 -0.00025 0.00000 0.00034 0.00034 1.88170 A5 1.87833 0.00025 0.00000 -0.00060 -0.00060 1.87773 A6 1.87538 0.00000 0.00000 -0.00029 -0.00029 1.87509 A7 1.98196 -0.00017 0.00000 -0.00032 -0.00048 1.98149 A8 1.91596 -0.00117 0.00000 -0.02506 -0.02505 1.89091 A9 1.89048 0.00127 0.00000 0.02608 0.02611 1.91659 A10 1.90381 0.00109 0.00000 -0.00028 -0.00046 1.90335 A11 1.92284 -0.00103 0.00000 -0.00129 -0.00145 1.92139 A12 1.84373 0.00000 0.00000 0.00087 0.00105 1.84478 A13 1.98207 -0.00018 0.00000 0.00029 0.00012 1.98219 A14 1.90397 0.00109 0.00000 0.00030 0.00012 1.90409 A15 1.92284 -0.00103 0.00000 -0.00165 -0.00183 1.92101 A16 1.91570 -0.00116 0.00000 -0.02628 -0.02625 1.88946 A17 1.89038 0.00128 0.00000 0.02707 0.02711 1.91749 A18 1.84380 0.00000 0.00000 0.00016 0.00037 1.84417 A19 1.94695 -0.00001 0.00000 0.00025 0.00025 1.94720 A20 1.93491 0.00075 0.00000 -0.00063 -0.00063 1.93428 A21 1.94385 -0.00075 0.00000 0.00047 0.00047 1.94432 A22 1.88105 -0.00024 0.00000 0.00062 0.00062 1.88167 A23 1.87855 0.00026 0.00000 -0.00087 -0.00087 1.87768 A24 1.87543 0.00000 0.00000 0.00016 0.00016 1.87559 D1 3.13033 -0.00043 0.00000 0.00690 0.00689 3.13722 D2 -1.01668 -0.00001 0.00000 -0.01235 -0.01224 -1.02892 D3 0.98840 0.00007 0.00000 -0.01030 -0.01041 0.97799 D4 -1.05611 -0.00025 0.00000 0.00743 0.00743 -1.04868 D5 1.08007 0.00018 0.00000 -0.01181 -0.01170 1.06836 D6 3.08515 0.00025 0.00000 -0.00977 -0.00987 3.07527 D7 1.03119 -0.00024 0.00000 0.00702 0.00702 1.03821 D8 -3.11582 0.00019 0.00000 -0.01222 -0.01211 -3.12794 D9 -1.11074 0.00026 0.00000 -0.01018 -0.01028 -1.12102 D10 2.38761 -0.00039 0.00000 0.00000 0.00001 2.38761 D11 0.24486 0.00043 0.00000 0.03353 0.03355 0.27842 D12 -1.77163 0.00038 0.00000 0.03409 0.03407 -1.73756 D13 0.24472 0.00043 0.00000 0.03281 0.03283 0.27755 D14 -1.89802 0.00125 0.00000 0.06634 0.06637 -1.83165 D15 2.36867 0.00120 0.00000 0.06690 0.06689 2.43556 D16 -1.77159 0.00038 0.00000 0.03264 0.03263 -1.73896 D17 2.36885 0.00120 0.00000 0.06618 0.06617 2.43503 D18 0.35236 0.00115 0.00000 0.06673 0.06669 0.41905 D19 3.12741 -0.00043 0.00000 0.00669 0.00669 3.13410 D20 -1.05930 -0.00024 0.00000 0.00721 0.00721 -1.05208 D21 1.02801 -0.00024 0.00000 0.00730 0.00731 1.03532 D22 -1.01950 -0.00001 0.00000 -0.01229 -0.01218 -1.03168 D23 1.07698 0.00018 0.00000 -0.01177 -0.01166 1.06532 D24 -3.11890 0.00018 0.00000 -0.01168 -0.01156 -3.13046 D25 0.98548 0.00007 0.00000 -0.01119 -0.01130 0.97418 D26 3.08196 0.00026 0.00000 -0.01066 -0.01078 3.07118 D27 -1.11392 0.00027 0.00000 -0.01057 -0.01069 -1.12461 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.055509 0.001800 NO RMS Displacement 0.016256 0.001200 NO Predicted change in Energy=-2.405890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539481 -0.614624 0.139802 2 6 0 0.319905 0.320733 0.997427 3 6 0 1.646123 -0.320388 1.471873 4 6 0 2.855058 0.614901 1.355853 5 1 0 3.774092 0.131080 1.707142 6 1 0 3.013528 0.919976 0.314296 7 1 0 2.713545 1.527608 1.948450 8 1 0 1.846650 -1.218630 0.870668 9 1 0 1.545125 -0.672691 2.506322 10 1 0 0.546920 1.219836 0.407430 11 1 0 -0.259781 0.670899 1.861274 12 1 0 -1.471665 -0.130572 -0.174661 13 1 0 0.000778 -0.921426 -0.764079 14 1 0 -0.807986 -1.526703 0.687910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532630 0.000000 3 C 2.576403 1.547576 0.000000 4 C 3.809646 2.577209 1.532890 0.000000 5 H 4.649682 3.531441 2.188019 1.096408 0.000000 6 H 3.874186 2.842774 2.179056 1.096824 1.772240 7 H 4.294478 2.844382 2.186688 1.097375 1.770107 8 H 2.567607 2.171786 1.099316 2.148052 2.497287 9 H 3.154262 2.182847 1.097453 2.167348 2.500606 10 H 2.148751 1.099099 2.171077 2.567675 3.645447 11 H 2.166626 1.097673 2.183290 3.156075 4.072750 12 H 1.096431 2.187964 3.530964 4.649595 5.579213 13 H 1.096817 2.178923 2.840403 3.873155 4.631696 14 H 1.097454 2.186540 2.844722 4.295405 4.978204 6 7 8 9 10 6 H 0.000000 7 H 1.769085 0.000000 8 H 2.498958 3.074889 0.000000 9 H 3.081846 2.552987 1.750523 0.000000 10 H 2.486512 2.676515 2.801785 2.997235 0.000000 11 H 3.629012 3.095516 2.998112 2.340728 1.750932 12 H 4.632460 4.977263 3.645243 4.072172 2.497422 13 H 3.691926 4.551339 2.483540 3.625245 2.501141 14 H 4.552998 4.828970 2.678693 3.094041 3.075372 11 12 13 14 11 H 0.000000 12 H 2.501210 0.000000 13 H 3.081538 1.772274 0.000000 14 H 2.550837 1.770220 1.768822 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1226330 3.6555562 3.5472204 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1240640872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001863 -0.000998 0.005019 Rot= 1.000000 0.000100 -0.000005 -0.000201 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453805401 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184677 -0.000890645 0.001914220 2 6 0.001376511 0.001290867 -0.001757361 3 6 0.000238620 -0.001413875 -0.002393188 4 6 -0.000449789 0.000841999 0.002381953 5 1 -0.000058978 -0.000017784 -0.000059681 6 1 0.000034115 0.000015227 -0.000014547 7 1 -0.000034978 -0.000010849 -0.000049795 8 1 -0.000044368 0.000085780 -0.000013769 9 1 0.000007268 -0.000076679 0.000130421 10 1 -0.000059094 0.000032717 -0.000080324 11 1 0.000060639 0.000094409 0.000004054 12 1 0.000089378 0.000005590 0.000016702 13 1 0.000006685 0.000010574 -0.000057305 14 1 0.000018667 0.000032671 -0.000021379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393188 RMS 0.000801207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154676 RMS 0.000462158 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-04 DEPred=-2.41D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 4.0363D+00 4.9027D-01 Trust test= 1.00D+00 RLast= 1.63D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00312 0.01314 0.03730 0.04095 Eigenvalues --- 0.04269 0.04794 0.05008 0.05386 0.05499 Eigenvalues --- 0.07482 0.07761 0.10150 0.11986 0.12764 Eigenvalues --- 0.12934 0.14505 0.15488 0.15685 0.16454 Eigenvalues --- 0.22163 0.22649 0.28049 0.29058 0.31012 Eigenvalues --- 0.33064 0.33344 0.33420 0.33521 0.33604 Eigenvalues --- 0.33902 0.34112 0.34324 0.34543 0.34862 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.61208363D-07 EMin= 2.89397890D-03 Quartic linear search produced a step of 0.02911. Iteration 1 RMS(Cart)= 0.00076814 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89625 0.00006 -0.00001 0.00026 0.00025 2.89650 R2 2.07195 -0.00007 0.00001 -0.00023 -0.00022 2.07173 R3 2.07268 0.00004 -0.00001 0.00010 0.00009 2.07278 R4 2.07389 -0.00004 0.00001 -0.00012 -0.00012 2.07377 R5 2.92449 -0.00002 -0.00007 -0.00012 -0.00019 2.92431 R6 2.07700 0.00006 0.00000 0.00027 0.00027 2.07727 R7 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 R8 2.89674 -0.00007 0.00000 -0.00023 -0.00023 2.89652 R9 2.07741 -0.00007 0.00001 -0.00019 -0.00018 2.07723 R10 2.07389 0.00015 -0.00001 0.00041 0.00040 2.07429 R11 2.07191 -0.00006 0.00000 -0.00018 -0.00017 2.07174 R12 2.07270 0.00003 -0.00001 0.00009 0.00008 2.07278 R13 2.07374 -0.00004 0.00001 -0.00013 -0.00013 2.07361 A1 1.94742 -0.00007 0.00002 -0.00073 -0.00072 1.94671 A2 1.93442 0.00003 -0.00001 -0.00005 -0.00006 1.93436 A3 1.94435 0.00000 0.00001 0.00039 0.00040 1.94475 A4 1.88170 0.00000 0.00001 -0.00018 -0.00017 1.88153 A5 1.87773 0.00003 -0.00002 0.00026 0.00024 1.87797 A6 1.87509 0.00001 -0.00001 0.00034 0.00033 1.87542 A7 1.98149 0.00005 -0.00001 0.00047 0.00045 1.98194 A8 1.89091 0.00079 -0.00073 -0.00068 -0.00141 1.88950 A9 1.91659 -0.00080 0.00076 0.00040 0.00116 1.91775 A10 1.90335 0.00002 -0.00001 0.00013 0.00011 1.90346 A11 1.92139 -0.00002 -0.00004 0.00023 0.00019 1.92158 A12 1.84478 -0.00002 0.00003 -0.00065 -0.00061 1.84417 A13 1.98219 -0.00003 0.00000 -0.00010 -0.00011 1.98208 A14 1.90409 -0.00006 0.00000 -0.00069 -0.00070 1.90339 A15 1.92101 0.00008 -0.00005 0.00052 0.00046 1.92147 A16 1.88946 0.00092 -0.00076 0.00055 -0.00022 1.88924 A17 1.91749 -0.00087 0.00079 -0.00037 0.00042 1.91791 A18 1.84417 -0.00001 0.00001 0.00012 0.00013 1.84430 A19 1.94720 -0.00006 0.00001 -0.00035 -0.00035 1.94686 A20 1.93428 0.00004 -0.00002 0.00000 -0.00001 1.93426 A21 1.94432 0.00000 0.00001 0.00021 0.00023 1.94454 A22 1.88167 -0.00002 0.00002 -0.00040 -0.00038 1.88128 A23 1.87768 0.00006 -0.00003 0.00066 0.00064 1.87832 A24 1.87559 -0.00002 0.00000 -0.00011 -0.00011 1.87548 D1 3.13722 -0.00040 0.00020 -0.00008 0.00012 3.13734 D2 -1.02892 0.00022 -0.00036 -0.00010 -0.00045 -1.02937 D3 0.97799 0.00020 -0.00030 -0.00103 -0.00134 0.97666 D4 -1.04868 -0.00043 0.00022 -0.00083 -0.00061 -1.04930 D5 1.06836 0.00019 -0.00034 -0.00084 -0.00118 1.06718 D6 3.07527 0.00017 -0.00029 -0.00178 -0.00207 3.07320 D7 1.03821 -0.00040 0.00020 -0.00018 0.00003 1.03823 D8 -3.12794 0.00022 -0.00035 -0.00019 -0.00054 -3.12848 D9 -1.12102 0.00020 -0.00030 -0.00113 -0.00143 -1.12245 D10 2.38761 0.00215 0.00000 0.00000 0.00000 2.38761 D11 0.27842 0.00105 0.00098 -0.00013 0.00084 0.27926 D12 -1.73756 0.00105 0.00099 -0.00017 0.00082 -1.73674 D13 0.27755 0.00110 0.00096 0.00047 0.00142 0.27897 D14 -1.83165 -0.00001 0.00193 0.00034 0.00227 -1.82938 D15 2.43556 -0.00001 0.00195 0.00030 0.00225 2.43780 D16 -1.73896 0.00113 0.00095 0.00104 0.00199 -1.73697 D17 2.43503 0.00002 0.00193 0.00091 0.00284 2.43786 D18 0.41905 0.00002 0.00194 0.00088 0.00282 0.42186 D19 3.13410 -0.00036 0.00019 -0.00017 0.00003 3.13413 D20 -1.05208 -0.00039 0.00021 -0.00091 -0.00070 -1.05279 D21 1.03532 -0.00039 0.00021 -0.00092 -0.00070 1.03461 D22 -1.03168 0.00019 -0.00035 -0.00073 -0.00108 -1.03276 D23 1.06532 0.00016 -0.00034 -0.00147 -0.00181 1.06351 D24 -3.13046 0.00016 -0.00034 -0.00148 -0.00181 -3.13227 D25 0.97418 0.00023 -0.00033 -0.00049 -0.00082 0.97336 D26 3.07118 0.00019 -0.00031 -0.00123 -0.00155 3.06963 D27 -1.12461 0.00019 -0.00031 -0.00123 -0.00155 -1.12616 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002423 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-6.138204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539605 -0.614896 0.139923 2 6 0 0.320055 0.320260 0.997730 3 6 0 1.646317 -0.320500 1.472219 4 6 0 2.854843 0.615124 1.356211 5 1 0 3.773765 0.131337 1.707554 6 1 0 3.013653 0.919668 0.314505 7 1 0 2.712937 1.528141 1.948112 8 1 0 1.846874 -1.218011 0.870104 9 1 0 1.545541 -0.673814 2.506572 10 1 0 0.546839 1.218733 0.406419 11 1 0 -0.258980 0.672182 1.861294 12 1 0 -1.471392 -0.130021 -0.174036 13 1 0 0.000370 -0.921068 -0.764401 14 1 0 -0.808406 -1.527133 0.687500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532764 0.000000 3 C 2.576807 1.547476 0.000000 4 C 3.809801 2.576937 1.532770 0.000000 5 H 4.649677 3.530957 2.187596 1.096317 0.000000 6 H 3.874405 2.842808 2.178974 1.096868 1.771954 7 H 4.294321 2.843957 2.186693 1.097307 1.770391 8 H 2.567527 2.171115 1.099223 2.147716 2.496993 9 H 3.154732 2.183255 1.097667 2.167709 2.500336 10 H 2.147924 1.099242 2.171179 2.567748 3.645331 11 H 2.167588 1.097667 2.183335 3.155037 4.071754 12 H 1.096312 2.187481 3.530800 4.649000 5.578563 13 H 1.096867 2.179036 2.841178 3.873615 4.632130 14 H 1.097393 2.186899 2.845595 4.296025 4.978687 6 7 8 9 10 6 H 0.000000 7 H 1.768995 0.000000 8 H 2.497946 3.074657 0.000000 9 H 3.082157 2.554074 1.750708 0.000000 10 H 2.486576 2.676665 2.800503 2.998296 0.000000 11 H 3.628214 3.093945 2.998317 2.341876 1.750635 12 H 4.632078 4.976106 3.644837 4.072254 2.495861 13 H 3.692183 4.551304 2.483820 3.626010 2.499639 14 H 4.553470 4.829461 2.679442 3.094873 3.074976 11 12 13 14 11 H 0.000000 12 H 2.501208 0.000000 13 H 3.082204 1.772109 0.000000 14 H 2.552772 1.770231 1.769026 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1237156 3.6554222 3.5471210 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1242187762 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000012 -0.000280 0.000302 Rot= 1.000000 -0.000016 0.000003 -0.000040 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453806029 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131088 -0.000834800 0.002021272 2 6 0.001389963 0.001454908 -0.001923620 3 6 0.000151237 -0.001458128 -0.002387802 4 6 -0.000423529 0.000826040 0.002297069 5 1 0.000002366 0.000006579 0.000003662 6 1 0.000000147 0.000013753 0.000003127 7 1 -0.000012741 0.000000344 0.000002512 8 1 -0.000001859 0.000005552 -0.000000368 9 1 0.000003834 -0.000005852 0.000003985 10 1 0.000005248 -0.000003413 0.000006397 11 1 -0.000006504 -0.000003893 0.000000008 12 1 0.000001631 -0.000002871 -0.000010736 13 1 0.000010916 0.000002161 -0.000002156 14 1 0.000010380 -0.000000380 -0.000013349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387802 RMS 0.000813589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233179 RMS 0.000477057 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.28D-07 DEPred=-6.14D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.07D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00311 0.01277 0.03688 0.04089 Eigenvalues --- 0.04264 0.04794 0.04978 0.05431 0.05500 Eigenvalues --- 0.07484 0.07793 0.10229 0.11973 0.12762 Eigenvalues --- 0.12902 0.14479 0.15474 0.15691 0.16525 Eigenvalues --- 0.22099 0.22679 0.28065 0.28990 0.31053 Eigenvalues --- 0.33057 0.33269 0.33404 0.33498 0.33579 Eigenvalues --- 0.33927 0.34123 0.34268 0.34535 0.34974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63914739D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02112 -0.02112 Iteration 1 RMS(Cart)= 0.00017791 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89650 0.00000 0.00001 0.00000 0.00000 2.89651 R2 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R3 2.07278 0.00000 0.00000 0.00000 0.00000 2.07278 R4 2.07377 -0.00001 0.00000 -0.00002 -0.00002 2.07375 R5 2.92431 0.00000 0.00000 0.00001 0.00001 2.92431 R6 2.07727 0.00000 0.00001 0.00000 0.00000 2.07727 R7 2.07429 0.00000 0.00000 0.00001 0.00001 2.07430 R8 2.89652 0.00000 0.00000 -0.00001 -0.00001 2.89650 R9 2.07723 0.00000 0.00000 -0.00001 -0.00001 2.07722 R10 2.07429 0.00001 0.00001 0.00001 0.00002 2.07431 R11 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R12 2.07278 0.00001 0.00000 0.00002 0.00002 2.07280 R13 2.07361 -0.00001 0.00000 -0.00001 -0.00002 2.07359 A1 1.94671 0.00000 -0.00002 0.00002 0.00001 1.94671 A2 1.93436 -0.00001 0.00000 -0.00006 -0.00006 1.93430 A3 1.94475 0.00000 0.00001 0.00001 0.00002 1.94476 A4 1.88153 0.00000 0.00000 0.00000 0.00000 1.88153 A5 1.87797 0.00000 0.00001 0.00004 0.00005 1.87802 A6 1.87542 0.00000 0.00001 -0.00001 0.00000 1.87542 A7 1.98194 0.00002 0.00001 0.00006 0.00007 1.98201 A8 1.88950 0.00090 -0.00003 0.00002 -0.00001 1.88949 A9 1.91775 -0.00089 0.00002 0.00002 0.00005 1.91780 A10 1.90346 -0.00004 0.00000 -0.00014 -0.00014 1.90332 A11 1.92158 0.00004 0.00000 0.00005 0.00005 1.92163 A12 1.84417 -0.00001 -0.00001 -0.00001 -0.00003 1.84414 A13 1.98208 0.00000 0.00000 -0.00001 -0.00001 1.98207 A14 1.90339 -0.00003 -0.00001 -0.00003 -0.00004 1.90335 A15 1.92147 0.00004 0.00001 0.00003 0.00004 1.92150 A16 1.88924 0.00090 0.00000 0.00006 0.00005 1.88929 A17 1.91791 -0.00089 0.00001 -0.00003 -0.00002 1.91789 A18 1.84430 -0.00001 0.00000 -0.00001 -0.00001 1.84429 A19 1.94686 0.00000 -0.00001 0.00004 0.00003 1.94689 A20 1.93426 0.00000 0.00000 0.00002 0.00002 1.93428 A21 1.94454 -0.00001 0.00000 -0.00004 -0.00004 1.94451 A22 1.88128 0.00000 -0.00001 -0.00002 -0.00002 1.88126 A23 1.87832 0.00000 0.00001 0.00004 0.00005 1.87837 A24 1.87548 0.00000 0.00000 -0.00004 -0.00004 1.87544 D1 3.13734 -0.00041 0.00000 0.00048 0.00048 3.13782 D2 -1.02937 0.00020 -0.00001 0.00035 0.00034 -1.02903 D3 0.97666 0.00022 -0.00003 0.00036 0.00033 0.97698 D4 -1.04930 -0.00041 -0.00001 0.00045 0.00044 -1.04885 D5 1.06718 0.00020 -0.00002 0.00033 0.00030 1.06748 D6 3.07320 0.00021 -0.00004 0.00033 0.00029 3.07349 D7 1.03823 -0.00041 0.00000 0.00041 0.00041 1.03864 D8 -3.12848 0.00019 -0.00001 0.00028 0.00027 -3.12821 D9 -1.12245 0.00021 -0.00003 0.00028 0.00025 -1.12220 D10 2.38761 0.00223 0.00000 0.00000 0.00000 2.38761 D11 0.27926 0.00110 0.00002 -0.00004 -0.00003 0.27923 D12 -1.73674 0.00110 0.00002 -0.00003 -0.00001 -1.73675 D13 0.27897 0.00110 0.00003 0.00004 0.00007 0.27904 D14 -1.82938 -0.00003 0.00005 -0.00001 0.00004 -1.82934 D15 2.43780 -0.00003 0.00005 0.00001 0.00006 2.43786 D16 -1.73697 0.00111 0.00004 0.00011 0.00015 -1.73682 D17 2.43786 -0.00003 0.00006 0.00006 0.00012 2.43799 D18 0.42186 -0.00003 0.00006 0.00008 0.00014 0.42200 D19 3.13413 -0.00041 0.00000 -0.00001 -0.00001 3.13412 D20 -1.05279 -0.00041 -0.00001 0.00001 -0.00001 -1.05279 D21 1.03461 -0.00041 -0.00001 -0.00006 -0.00007 1.03454 D22 -1.03276 0.00020 -0.00002 -0.00001 -0.00003 -1.03279 D23 1.06351 0.00020 -0.00004 0.00001 -0.00003 1.06348 D24 -3.13227 0.00020 -0.00004 -0.00006 -0.00010 -3.13237 D25 0.97336 0.00021 -0.00002 -0.00001 -0.00003 0.97333 D26 3.06963 0.00022 -0.00003 0.00001 -0.00003 3.06960 D27 -1.12616 0.00021 -0.00003 -0.00006 -0.00009 -1.12625 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-5.382840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0992 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5381 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8306 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4258 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.8037 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5998 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4538 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5565 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2606 -DE/DX = 0.0009 ! ! A9 A(1,2,11) 109.8791 -DE/DX = -0.0009 ! ! A10 A(3,2,10) 109.0603 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0983 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.663 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5649 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0565 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.092 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.2453 -DE/DX = 0.0009 ! ! A17 A(4,3,9) 109.8882 -DE/DX = -0.0009 ! ! A18 A(8,3,9) 105.6707 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5466 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8251 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4141 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7896 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6198 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4571 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.7564 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -58.9785 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.9582 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -60.1202 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 61.1449 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 176.0816 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 59.4864 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -179.2485 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.3118 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 136.8002 -DE/DX = 0.0022 ! ! D11 D(1,2,3,8) 16.0005 -DE/DX = 0.0011 ! ! D12 D(1,2,3,9) -99.5078 -DE/DX = 0.0011 ! ! D13 D(10,2,3,4) 15.9838 -DE/DX = 0.0011 ! ! D14 D(10,2,3,8) -104.8158 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 139.6759 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -99.521 -DE/DX = 0.0011 ! ! D17 D(11,2,3,8) 139.6794 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 24.171 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5723 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.3202 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 59.2791 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -59.1729 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.9346 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -179.4661 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.7693 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.8767 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.524 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00916713 RMS(Int)= 0.00636854 Iteration 2 RMS(Cart)= 0.00006192 RMS(Int)= 0.00636845 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636845 Iteration 1 RMS(Cart)= 0.00601678 RMS(Int)= 0.00418751 Iteration 2 RMS(Cart)= 0.00395166 RMS(Int)= 0.00463504 Iteration 3 RMS(Cart)= 0.00259631 RMS(Int)= 0.00532760 Iteration 4 RMS(Cart)= 0.00170626 RMS(Int)= 0.00589751 Iteration 5 RMS(Cart)= 0.00112152 RMS(Int)= 0.00630804 Iteration 6 RMS(Cart)= 0.00073726 RMS(Int)= 0.00659043 Iteration 7 RMS(Cart)= 0.00048469 RMS(Int)= 0.00678078 Iteration 8 RMS(Cart)= 0.00031866 RMS(Int)= 0.00690779 Iteration 9 RMS(Cart)= 0.00020951 RMS(Int)= 0.00699205 Iteration 10 RMS(Cart)= 0.00013775 RMS(Int)= 0.00704776 Iteration 11 RMS(Cart)= 0.00009057 RMS(Int)= 0.00708453 Iteration 12 RMS(Cart)= 0.00005955 RMS(Int)= 0.00710876 Iteration 13 RMS(Cart)= 0.00003915 RMS(Int)= 0.00712471 Iteration 14 RMS(Cart)= 0.00002574 RMS(Int)= 0.00713522 Iteration 15 RMS(Cart)= 0.00001693 RMS(Int)= 0.00714212 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00714667 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00714966 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715162 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00715292 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715377 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715433 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552883 -0.620465 0.149116 2 6 0 0.331021 0.323652 0.971851 3 6 0 1.654357 -0.323985 1.445186 4 6 0 2.859213 0.620712 1.371698 5 1 0 3.773899 0.135520 1.732069 6 1 0 3.037025 0.946412 0.339455 7 1 0 2.699795 1.521220 1.978158 8 1 0 1.849930 -1.221475 0.841412 9 1 0 1.553188 -0.678552 2.479083 10 1 0 0.562737 1.222139 0.382472 11 1 0 -0.247320 0.676819 1.835378 12 1 0 -1.486968 -0.134008 -0.155457 13 1 0 -0.033430 -0.947924 -0.759803 14 1 0 -0.817755 -1.520065 0.719087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532820 0.000000 3 C 2.576744 1.547482 0.000000 4 C 3.831139 2.576796 1.532818 0.000000 5 H 4.668865 3.530827 2.187671 1.096326 0.000000 6 H 3.921578 2.847844 2.179064 1.096915 1.771977 7 H 4.302572 2.838646 2.186729 1.097326 1.770431 8 H 2.571769 2.170603 1.099217 2.166450 2.517214 9 H 3.141282 2.184000 1.097678 2.149440 2.480384 10 H 2.166623 1.099244 2.170598 2.571787 3.648797 11 H 2.149371 1.097672 2.184087 3.141448 4.058803 12 H 1.096321 2.187546 3.530733 4.668093 5.595724 13 H 1.096902 2.179072 2.846032 3.920624 4.677503 14 H 1.097408 2.186977 2.840628 4.304523 4.985016 6 7 8 9 10 6 H 0.000000 7 H 1.769033 0.000000 8 H 2.522081 3.088177 0.000000 9 H 3.069249 2.530738 1.750654 0.000000 10 H 2.489976 2.683781 2.799775 2.998233 0.000000 11 H 3.619031 3.069020 2.998324 2.343761 1.750571 12 H 4.677474 4.982075 3.648454 4.059542 2.515908 13 H 3.771548 4.589512 2.487119 3.616670 2.523763 14 H 4.592054 4.817451 2.687129 3.070359 3.088487 11 12 13 14 11 H 0.000000 12 H 2.481450 0.000000 13 H 3.069284 1.772136 0.000000 14 H 2.529388 1.770262 1.769075 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5591592 3.6409945 3.5146204 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0657049998 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.90D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002784 -0.000380 -0.007820 Rot= 1.000000 0.000017 -0.000006 -0.000073 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454002108 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376813 0.000151952 -0.000387146 2 6 -0.000252866 0.000112522 0.001217183 3 6 -0.000565693 -0.000123578 0.001102540 4 6 -0.000033543 -0.000140474 -0.000530661 5 1 -0.000035528 0.000008008 -0.000020636 6 1 0.000354228 0.000296564 -0.000010119 7 1 -0.000359774 -0.000287677 0.000030662 8 1 0.001697042 0.001088609 -0.000531532 9 1 -0.001616186 -0.001291439 -0.000216514 10 1 -0.000982161 -0.001087038 -0.001479805 11 1 0.001382913 0.001275269 0.000860323 12 1 0.000043562 -0.000006054 -0.000008106 13 1 -0.000267870 -0.000276229 -0.000253729 14 1 0.000259063 0.000279566 0.000227542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697042 RMS 0.000721369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238916 RMS 0.000569230 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00311 0.01275 0.03696 0.04090 Eigenvalues --- 0.04249 0.04794 0.04977 0.05432 0.05499 Eigenvalues --- 0.07481 0.07782 0.10232 0.11970 0.12762 Eigenvalues --- 0.12899 0.14494 0.15458 0.15692 0.16532 Eigenvalues --- 0.22107 0.22738 0.28063 0.29005 0.31044 Eigenvalues --- 0.33056 0.33264 0.33403 0.33501 0.33579 Eigenvalues --- 0.33927 0.34124 0.34271 0.34537 0.34972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61545270D-04 EMin= 2.92898388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01676884 RMS(Int)= 0.00027284 Iteration 2 RMS(Cart)= 0.00025978 RMS(Int)= 0.00007976 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007976 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89661 -0.00011 0.00000 -0.00030 -0.00030 2.89631 R2 2.07175 -0.00004 0.00000 0.00012 0.00012 2.07187 R3 2.07285 0.00016 0.00000 -0.00021 -0.00021 2.07264 R4 2.07380 -0.00017 0.00000 -0.00017 -0.00017 2.07363 R5 2.92432 -0.00033 0.00000 -0.00242 -0.00242 2.92189 R6 2.07727 -0.00030 0.00000 0.00020 0.00020 2.07747 R7 2.07430 0.00036 0.00000 0.00029 0.00029 2.07458 R8 2.89661 -0.00011 0.00000 -0.00039 -0.00039 2.89622 R9 2.07722 -0.00030 0.00000 0.00014 0.00014 2.07736 R10 2.07431 0.00036 0.00000 0.00032 0.00032 2.07463 R11 2.07176 -0.00004 0.00000 0.00008 0.00008 2.07184 R12 2.07287 0.00016 0.00000 0.00003 0.00003 2.07290 R13 2.07365 -0.00017 0.00000 -0.00011 -0.00011 2.07354 A1 1.94672 -0.00002 0.00000 0.00020 0.00020 1.94692 A2 1.93430 0.00076 0.00000 -0.00098 -0.00098 1.93332 A3 1.94477 -0.00073 0.00000 0.00067 0.00067 1.94545 A4 1.88152 -0.00026 0.00000 0.00009 0.00009 1.88160 A5 1.87799 0.00025 0.00000 0.00014 0.00014 1.87813 A6 1.87544 -0.00001 0.00000 -0.00012 -0.00012 1.87531 A7 1.98180 -0.00018 0.00000 0.00074 0.00057 1.98237 A8 1.91475 -0.00104 0.00000 -0.02530 -0.02528 1.88947 A9 1.89294 0.00116 0.00000 0.02674 0.02677 1.91971 A10 1.90267 0.00108 0.00000 -0.00166 -0.00184 1.90083 A11 1.92260 -0.00102 0.00000 -0.00110 -0.00130 1.92130 A12 1.84406 0.00000 0.00000 0.00042 0.00062 1.84468 A13 1.98186 -0.00021 0.00000 -0.00015 -0.00030 1.98156 A14 1.90270 0.00109 0.00000 -0.00045 -0.00063 1.90207 A15 1.92247 -0.00102 0.00000 -0.00130 -0.00147 1.92100 A16 1.91455 -0.00102 0.00000 -0.02484 -0.02482 1.88973 A17 1.89303 0.00117 0.00000 0.02631 0.02635 1.91937 A18 1.84421 0.00000 0.00000 0.00031 0.00050 1.84471 A19 1.94689 -0.00002 0.00000 0.00042 0.00042 1.94731 A20 1.93428 0.00075 0.00000 -0.00030 -0.00030 1.93398 A21 1.94451 -0.00074 0.00000 0.00002 0.00002 1.94454 A22 1.88125 -0.00025 0.00000 -0.00002 -0.00002 1.88123 A23 1.87835 0.00026 0.00000 0.00025 0.00025 1.87859 A24 1.87546 -0.00001 0.00000 -0.00039 -0.00039 1.87506 D1 3.12619 -0.00048 0.00000 0.01293 0.01294 3.13914 D2 -1.02330 0.00002 0.00000 -0.00746 -0.00735 -1.03066 D3 0.98289 0.00010 0.00000 -0.00577 -0.00589 0.97700 D4 -1.06049 -0.00030 0.00000 0.01251 0.01253 -1.04797 D5 1.07320 0.00020 0.00000 -0.00788 -0.00777 1.06543 D6 3.07939 0.00029 0.00000 -0.00619 -0.00631 3.07308 D7 1.02703 -0.00029 0.00000 0.01215 0.01216 1.03920 D8 -3.12246 0.00021 0.00000 -0.00824 -0.00814 -3.13060 D9 -1.11627 0.00030 0.00000 -0.00655 -0.00667 -1.12294 D10 2.45044 -0.00010 0.00000 0.00000 0.00001 2.45045 D11 0.31026 0.00057 0.00000 0.03247 0.03249 0.34276 D12 -1.70579 0.00052 0.00000 0.03308 0.03307 -1.67273 D13 0.31007 0.00057 0.00000 0.03335 0.03337 0.34344 D14 -1.83011 0.00124 0.00000 0.06583 0.06585 -1.76425 D15 2.43702 0.00119 0.00000 0.06643 0.06643 2.50345 D16 -1.70586 0.00052 0.00000 0.03441 0.03439 -1.67147 D17 2.43715 0.00119 0.00000 0.06689 0.06688 2.50403 D18 0.42109 0.00114 0.00000 0.06749 0.06745 0.48855 D19 3.12249 -0.00048 0.00000 0.00769 0.00769 3.13018 D20 -1.06443 -0.00030 0.00000 0.00775 0.00775 -1.05668 D21 1.02294 -0.00029 0.00000 0.00707 0.00707 1.03001 D22 -1.02707 0.00001 0.00000 -0.01141 -0.01131 -1.03838 D23 1.06919 0.00020 0.00000 -0.01136 -0.01125 1.05794 D24 -3.12663 0.00021 0.00000 -0.01203 -0.01193 -3.13855 D25 0.97924 0.00011 0.00000 -0.00985 -0.00996 0.96928 D26 3.07550 0.00029 0.00000 -0.00979 -0.00990 3.06560 D27 -1.12031 0.00030 0.00000 -0.01047 -0.01058 -1.13089 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.056594 0.001800 NO RMS Displacement 0.016791 0.001200 NO Predicted change in Energy=-2.367935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553827 -0.622069 0.154350 2 6 0 0.329717 0.322037 0.977187 3 6 0 1.652911 -0.323657 1.449382 4 6 0 2.856150 0.622754 1.375738 5 1 0 3.773511 0.136678 1.728168 6 1 0 3.027949 0.955158 0.344597 7 1 0 2.698644 1.519418 1.988258 8 1 0 1.865954 -1.201446 0.822851 9 1 0 1.540535 -0.708501 2.471405 10 1 0 0.562781 1.201234 0.359718 11 1 0 -0.231545 0.705097 1.839431 12 1 0 -1.482692 -0.132084 -0.160584 13 1 0 -0.029043 -0.957946 -0.748281 14 1 0 -0.828234 -1.516673 0.727487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532659 0.000000 3 C 2.576015 1.546200 0.000000 4 C 3.830054 2.575294 1.532612 0.000000 5 H 4.666739 3.529596 2.187824 1.096370 0.000000 6 H 3.918285 2.842792 2.178680 1.096932 1.772016 7 H 4.304388 2.840388 2.186521 1.097268 1.770580 8 H 2.576415 2.169066 1.099292 2.147994 2.499790 9 H 3.124510 2.181920 1.097845 2.168771 2.500582 10 H 2.147888 1.099352 2.168189 2.574194 3.648934 11 H 2.169040 1.097823 2.182120 3.123403 4.046721 12 H 1.096384 2.187595 3.529972 4.664291 5.591716 13 H 1.096793 2.178142 2.839193 3.915917 4.668021 14 H 1.097316 2.187248 2.846138 4.309532 4.991091 6 7 8 9 10 6 H 0.000000 7 H 1.768744 0.000000 8 H 2.495976 3.074842 0.000000 9 H 3.082770 2.557004 1.751178 0.000000 10 H 2.477465 2.704680 2.772296 3.010367 0.000000 11 H 3.594629 3.044877 3.011287 2.353278 1.751187 12 H 4.667246 4.982826 3.650221 4.049632 2.496479 13 H 3.768229 4.589799 2.473614 3.590567 2.497994 14 H 4.596379 4.821438 2.714243 3.050485 3.075255 11 12 13 14 11 H 0.000000 12 H 2.503259 0.000000 13 H 3.082689 1.772154 0.000000 14 H 2.555137 1.770332 1.768834 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5630155 3.6443851 3.5181466 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1053466525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.87D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.002147 -0.001301 0.005525 Rot= 1.000000 -0.000011 -0.000073 -0.000272 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454237666 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098776 -0.000777968 0.002168873 2 6 0.001615526 0.001579823 -0.002086277 3 6 0.000048976 -0.001563998 -0.002460153 4 6 -0.000464030 0.000841236 0.002344823 5 1 -0.000073110 0.000022191 0.000020895 6 1 -0.000008426 -0.000025084 0.000052220 7 1 0.000030012 0.000030156 0.000069234 8 1 0.000067523 0.000009449 -0.000039701 9 1 -0.000027527 -0.000028573 -0.000034295 10 1 -0.000114192 0.000013577 -0.000055554 11 1 0.000038190 -0.000003799 -0.000004439 12 1 0.000051113 -0.000031070 0.000059939 13 1 -0.000032203 -0.000005722 -0.000059721 14 1 -0.000033077 -0.000060219 0.000024155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460153 RMS 0.000858530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410216 RMS 0.000516680 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-2.37D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 4.0363D+00 4.8880D-01 Trust test= 9.95D-01 RLast= 1.63D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00312 0.01317 0.03689 0.04087 Eigenvalues --- 0.04265 0.04793 0.04973 0.05436 0.05497 Eigenvalues --- 0.07492 0.07793 0.10034 0.11972 0.12761 Eigenvalues --- 0.12903 0.14477 0.15477 0.15661 0.16502 Eigenvalues --- 0.22091 0.22665 0.28062 0.28989 0.31041 Eigenvalues --- 0.33058 0.33281 0.33403 0.33500 0.33581 Eigenvalues --- 0.33934 0.34123 0.34267 0.34535 0.34982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17296937D-06 EMin= 2.92531342D-03 Quartic linear search produced a step of 0.01948. Iteration 1 RMS(Cart)= 0.00167970 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89631 0.00000 -0.00001 0.00007 0.00007 2.89637 R2 2.07187 -0.00007 0.00000 -0.00018 -0.00018 2.07169 R3 2.07264 0.00003 0.00000 0.00005 0.00005 2.07269 R4 2.07363 0.00007 0.00000 0.00022 0.00022 2.07385 R5 2.92189 -0.00007 -0.00005 -0.00032 -0.00037 2.92152 R6 2.07747 0.00002 0.00000 0.00002 0.00003 2.07750 R7 2.07458 -0.00002 0.00001 -0.00008 -0.00008 2.07451 R8 2.89622 0.00001 -0.00001 0.00016 0.00015 2.89637 R9 2.07736 0.00003 0.00000 0.00011 0.00011 2.07747 R10 2.07463 -0.00002 0.00001 -0.00012 -0.00011 2.07452 R11 2.07184 -0.00006 0.00000 -0.00016 -0.00016 2.07168 R12 2.07290 -0.00005 0.00000 -0.00020 -0.00020 2.07270 R13 2.07354 0.00005 0.00000 0.00017 0.00017 2.07370 A1 1.94692 -0.00005 0.00000 -0.00047 -0.00047 1.94645 A2 1.93332 0.00009 -0.00002 0.00063 0.00061 1.93393 A3 1.94545 0.00001 0.00001 0.00011 0.00012 1.94557 A4 1.88160 -0.00001 0.00000 0.00000 0.00001 1.88161 A5 1.87813 -0.00001 0.00000 -0.00040 -0.00040 1.87774 A6 1.87531 -0.00002 0.00000 0.00012 0.00012 1.87543 A7 1.98237 -0.00011 0.00001 -0.00036 -0.00035 1.98202 A8 1.88947 0.00093 -0.00049 -0.00025 -0.00075 1.88872 A9 1.91971 -0.00089 0.00052 -0.00034 0.00018 1.91989 A10 1.90083 0.00012 -0.00004 0.00126 0.00122 1.90205 A11 1.92130 0.00002 -0.00003 -0.00025 -0.00028 1.92102 A12 1.84468 -0.00003 0.00001 -0.00002 0.00000 1.84468 A13 1.98156 -0.00001 -0.00001 0.00010 0.00009 1.98165 A14 1.90207 0.00002 -0.00001 0.00010 0.00008 1.90216 A15 1.92100 0.00002 -0.00003 0.00014 0.00011 1.92111 A16 1.88973 0.00093 -0.00048 -0.00045 -0.00093 1.88880 A17 1.91937 -0.00092 0.00051 0.00008 0.00059 1.91997 A18 1.84471 -0.00001 0.00001 0.00001 0.00002 1.84473 A19 1.94731 -0.00005 0.00001 -0.00048 -0.00047 1.94684 A20 1.93398 0.00000 -0.00001 -0.00002 -0.00002 1.93396 A21 1.94454 0.00005 0.00000 0.00042 0.00042 1.94496 A22 1.88123 0.00002 0.00000 0.00017 0.00017 1.88141 A23 1.87859 -0.00002 0.00000 -0.00048 -0.00048 1.87811 A24 1.87506 0.00001 -0.00001 0.00040 0.00039 1.87545 D1 3.13914 -0.00052 0.00025 -0.00475 -0.00450 3.13463 D2 -1.03066 0.00022 -0.00014 -0.00356 -0.00371 -1.03436 D3 0.97700 0.00022 -0.00011 -0.00391 -0.00403 0.97298 D4 -1.04797 -0.00052 0.00024 -0.00464 -0.00440 -1.05236 D5 1.06543 0.00023 -0.00015 -0.00345 -0.00360 1.06183 D6 3.07308 0.00022 -0.00012 -0.00379 -0.00392 3.06916 D7 1.03920 -0.00048 0.00024 -0.00400 -0.00376 1.03544 D8 -3.13060 0.00026 -0.00016 -0.00281 -0.00296 -3.13356 D9 -1.12294 0.00026 -0.00013 -0.00315 -0.00328 -1.12622 D10 2.45045 0.00241 0.00000 0.00000 0.00000 2.45044 D11 0.34276 0.00122 0.00063 0.00044 0.00107 0.34382 D12 -1.67273 0.00121 0.00064 0.00029 0.00093 -1.67179 D13 0.34344 0.00121 0.00065 -0.00034 0.00031 0.34375 D14 -1.76425 0.00002 0.00128 0.00010 0.00138 -1.76288 D15 2.50345 0.00001 0.00129 -0.00005 0.00124 2.50469 D16 -1.67147 0.00117 0.00067 -0.00090 -0.00023 -1.67169 D17 2.50403 -0.00002 0.00130 -0.00046 0.00084 2.50487 D18 0.48855 -0.00003 0.00131 -0.00061 0.00071 0.48925 D19 3.13018 -0.00046 0.00015 -0.00059 -0.00044 3.12973 D20 -1.05668 -0.00047 0.00015 -0.00071 -0.00056 -1.05724 D21 1.03001 -0.00043 0.00014 0.00006 0.00020 1.03021 D22 -1.03838 0.00021 -0.00022 -0.00072 -0.00094 -1.03932 D23 1.05794 0.00020 -0.00022 -0.00083 -0.00105 1.05689 D24 -3.13855 0.00024 -0.00023 -0.00006 -0.00030 -3.13885 D25 0.96928 0.00023 -0.00019 -0.00092 -0.00112 0.96817 D26 3.06560 0.00022 -0.00019 -0.00103 -0.00123 3.06438 D27 -1.13089 0.00026 -0.00021 -0.00026 -0.00047 -1.13136 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006187 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-6.649907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553456 -0.622170 0.154292 2 6 0 0.329842 0.322527 0.976780 3 6 0 1.652472 -0.323290 1.449744 4 6 0 2.856239 0.622565 1.375931 5 1 0 3.772829 0.136026 1.729465 6 1 0 3.028860 0.953764 0.344653 7 1 0 2.699427 1.519815 1.987930 8 1 0 1.866035 -1.200976 0.823142 9 1 0 1.539458 -0.708311 2.471567 10 1 0 0.562131 1.201295 0.358382 11 1 0 -0.231415 0.706030 1.838779 12 1 0 -1.483969 -0.133395 -0.157310 13 1 0 -0.030492 -0.955649 -0.750315 14 1 0 -0.825153 -1.518232 0.726666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532695 0.000000 3 C 2.575586 1.546003 0.000000 4 C 3.829854 2.575272 1.532692 0.000000 5 H 4.666130 3.529231 2.187493 1.096286 0.000000 6 H 3.918263 2.843016 2.178654 1.096825 1.771973 7 H 4.304831 2.840925 2.186960 1.097357 1.770274 8 H 2.576104 2.168998 1.099351 2.147413 2.498972 9 H 3.123695 2.181785 1.097786 2.169231 2.500313 10 H 2.147373 1.099367 2.168934 2.575512 3.650102 11 H 2.169175 1.097783 2.181715 3.123268 4.046088 12 H 1.096290 2.187221 3.529298 4.664730 5.591639 13 H 1.096820 2.178630 2.841216 3.917256 4.669723 14 H 1.097433 2.187456 2.844179 4.307807 4.988348 6 7 8 9 10 6 H 0.000000 7 H 1.768983 0.000000 8 H 2.494798 3.074732 0.000000 9 H 3.082949 2.558120 1.751192 0.000000 10 H 2.479155 2.706458 2.772557 3.011198 0.000000 11 H 3.594882 3.045378 3.011226 2.353035 1.751165 12 H 4.668993 4.983569 3.650142 4.047547 2.496770 13 H 3.768878 4.591118 2.476442 3.592553 2.496561 14 H 4.594574 4.821118 2.711540 3.048284 3.075064 11 12 13 14 11 H 0.000000 12 H 2.501579 0.000000 13 H 3.083010 1.772104 0.000000 14 H 2.556689 1.770092 1.769027 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5615396 3.6446970 3.5184458 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1073398965 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.87D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000257 0.000023 -0.000213 Rot= 1.000000 0.000072 0.000059 0.000032 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454238350 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001203158 -0.000838539 0.002265920 2 6 0.001518458 0.001493488 -0.002155587 3 6 0.000216063 -0.001507667 -0.002654803 4 6 -0.000505492 0.000839061 0.002541562 5 1 0.000001167 0.000000910 0.000004119 6 1 -0.000007541 0.000009703 0.000010268 7 1 -0.000004313 -0.000000004 0.000007808 8 1 0.000008217 0.000004012 -0.000008099 9 1 -0.000016752 -0.000001468 0.000001223 10 1 -0.000005633 0.000014384 0.000010102 11 1 -0.000004890 -0.000003768 -0.000001044 12 1 -0.000002586 -0.000008788 -0.000008614 13 1 0.000001306 0.000007123 -0.000007263 14 1 0.000005152 -0.000008447 -0.000005591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654803 RMS 0.000889840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465721 RMS 0.000526828 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.84D-07 DEPred=-6.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.22D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00298 0.00303 0.01329 0.03665 0.04086 Eigenvalues --- 0.04262 0.04794 0.04996 0.05475 0.05527 Eigenvalues --- 0.07559 0.07771 0.09808 0.12065 0.12754 Eigenvalues --- 0.12891 0.14604 0.15456 0.15662 0.16382 Eigenvalues --- 0.21704 0.22701 0.27926 0.28966 0.30956 Eigenvalues --- 0.33071 0.33276 0.33403 0.33480 0.33573 Eigenvalues --- 0.33895 0.34126 0.34310 0.34551 0.34978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.69081847D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02803 -0.02803 Iteration 1 RMS(Cart)= 0.00019474 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00000 0.00000 0.00001 0.00001 2.89638 R2 2.07169 0.00000 0.00000 0.00001 0.00001 2.07169 R3 2.07269 0.00000 0.00000 -0.00001 0.00000 2.07268 R4 2.07385 0.00001 0.00001 0.00001 0.00002 2.07386 R5 2.92152 -0.00001 -0.00001 -0.00002 -0.00003 2.92149 R6 2.07750 0.00001 0.00000 0.00002 0.00002 2.07752 R7 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 R8 2.89637 0.00000 0.00000 -0.00002 -0.00001 2.89636 R9 2.07747 0.00000 0.00000 0.00000 0.00000 2.07748 R10 2.07452 0.00000 0.00000 0.00001 0.00001 2.07452 R11 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R12 2.07270 0.00000 -0.00001 -0.00001 -0.00001 2.07269 R13 2.07370 0.00000 0.00000 -0.00001 -0.00001 2.07370 A1 1.94645 0.00001 -0.00001 0.00013 0.00011 1.94656 A2 1.93393 0.00000 0.00002 0.00000 0.00002 1.93395 A3 1.94557 -0.00001 0.00000 -0.00008 -0.00007 1.94549 A4 1.88161 -0.00001 0.00000 -0.00003 -0.00003 1.88158 A5 1.87774 0.00000 -0.00001 -0.00002 -0.00003 1.87770 A6 1.87543 0.00000 0.00000 0.00000 0.00000 1.87544 A7 1.98202 -0.00003 -0.00001 -0.00016 -0.00017 1.98185 A8 1.88872 0.00101 -0.00002 0.00012 0.00010 1.88882 A9 1.91989 -0.00097 0.00001 0.00001 0.00002 1.91991 A10 1.90205 -0.00001 0.00003 0.00007 0.00010 1.90215 A11 1.92102 0.00005 -0.00001 0.00003 0.00002 1.92104 A12 1.84468 -0.00002 0.00000 -0.00006 -0.00006 1.84462 A13 1.98165 0.00001 0.00000 0.00001 0.00002 1.98167 A14 1.90216 -0.00002 0.00000 0.00003 0.00003 1.90219 A15 1.92111 0.00003 0.00000 -0.00015 -0.00015 1.92097 A16 1.88880 0.00099 -0.00003 0.00000 -0.00003 1.88877 A17 1.91997 -0.00097 0.00002 0.00006 0.00008 1.92005 A18 1.84473 -0.00001 0.00000 0.00005 0.00005 1.84479 A19 1.94684 0.00000 -0.00001 0.00002 0.00000 1.94684 A20 1.93396 -0.00001 0.00000 -0.00006 -0.00006 1.93390 A21 1.94496 0.00001 0.00001 0.00004 0.00005 1.94501 A22 1.88141 0.00000 0.00000 0.00001 0.00001 1.88142 A23 1.87811 0.00000 -0.00001 0.00003 0.00001 1.87813 A24 1.87545 0.00000 0.00001 -0.00003 -0.00001 1.87544 D1 3.13463 -0.00046 -0.00013 -0.00016 -0.00028 3.13435 D2 -1.03436 0.00022 -0.00010 -0.00009 -0.00019 -1.03456 D3 0.97298 0.00024 -0.00011 -0.00009 -0.00020 0.97277 D4 -1.05236 -0.00046 -0.00012 -0.00011 -0.00023 -1.05260 D5 1.06183 0.00022 -0.00010 -0.00004 -0.00015 1.06168 D6 3.06916 0.00024 -0.00011 -0.00004 -0.00015 3.06901 D7 1.03544 -0.00046 -0.00011 -0.00016 -0.00027 1.03517 D8 -3.13356 0.00022 -0.00008 -0.00010 -0.00018 -3.13374 D9 -1.12622 0.00024 -0.00009 -0.00010 -0.00019 -1.12641 D10 2.45044 0.00247 0.00000 0.00000 0.00000 2.45044 D11 0.34382 0.00122 0.00003 -0.00003 0.00000 0.34383 D12 -1.67179 0.00122 0.00003 -0.00002 0.00000 -1.67179 D13 0.34375 0.00121 0.00001 -0.00009 -0.00009 0.34366 D14 -1.76288 -0.00003 0.00004 -0.00012 -0.00008 -1.76296 D15 2.50469 -0.00003 0.00003 -0.00012 -0.00008 2.50461 D16 -1.67169 0.00121 -0.00001 -0.00008 -0.00008 -1.67178 D17 2.50487 -0.00003 0.00002 -0.00010 -0.00008 2.50479 D18 0.48925 -0.00003 0.00002 -0.00010 -0.00008 0.48917 D19 3.12973 -0.00046 -0.00001 0.00028 0.00027 3.13000 D20 -1.05724 -0.00046 -0.00002 0.00026 0.00024 -1.05700 D21 1.03021 -0.00046 0.00001 0.00021 0.00021 1.03042 D22 -1.03932 0.00022 -0.00003 0.00032 0.00030 -1.03902 D23 1.05689 0.00022 -0.00003 0.00030 0.00027 1.05717 D24 -3.13885 0.00022 -0.00001 0.00025 0.00024 -3.13860 D25 0.96817 0.00025 -0.00003 0.00042 0.00038 0.96855 D26 3.06438 0.00024 -0.00003 0.00040 0.00036 3.06474 D27 -1.13136 0.00024 -0.00001 0.00035 0.00033 -1.13103 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.288240D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0994 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5235 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.806 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4729 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.8083 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5863 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4544 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5614 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2158 -DE/DX = 0.001 ! ! A9 A(1,2,11) 110.0018 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.9796 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0663 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.6923 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5402 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9855 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0716 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.22 -DE/DX = 0.001 ! ! A17 A(4,3,9) 110.0061 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.6955 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5458 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8078 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.438 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7966 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.608 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4556 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.6013 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -59.2647 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.7474 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -60.2959 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 60.8381 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.8502 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 59.3262 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) -179.5398 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.5277 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 140.4001 -DE/DX = 0.0025 ! ! D11 D(1,2,3,8) 19.6996 -DE/DX = 0.0012 ! ! D12 D(1,2,3,9) -95.7867 -DE/DX = 0.0012 ! ! D13 D(10,2,3,4) 19.6952 -DE/DX = 0.0012 ! ! D14 D(10,2,3,8) -101.0053 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 143.5083 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -95.781 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) 143.5185 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 28.0321 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.3206 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.5753 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 59.0265 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -59.5487 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.5554 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -179.8428 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.4718 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.5759 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.8223 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914268 RMS(Int)= 0.00636907 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00636898 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636898 Iteration 1 RMS(Cart)= 0.00600207 RMS(Int)= 0.00418837 Iteration 2 RMS(Cart)= 0.00394277 RMS(Int)= 0.00463593 Iteration 3 RMS(Cart)= 0.00259093 RMS(Int)= 0.00532866 Iteration 4 RMS(Cart)= 0.00170299 RMS(Int)= 0.00589880 Iteration 5 RMS(Cart)= 0.00111954 RMS(Int)= 0.00630956 Iteration 6 RMS(Cart)= 0.00073605 RMS(Int)= 0.00659214 Iteration 7 RMS(Cart)= 0.00048396 RMS(Int)= 0.00678265 Iteration 8 RMS(Cart)= 0.00031822 RMS(Int)= 0.00690978 Iteration 9 RMS(Cart)= 0.00020925 RMS(Int)= 0.00699413 Iteration 10 RMS(Cart)= 0.00013760 RMS(Int)= 0.00704991 Iteration 11 RMS(Cart)= 0.00009048 RMS(Int)= 0.00708673 Iteration 12 RMS(Cart)= 0.00005950 RMS(Int)= 0.00711099 Iteration 13 RMS(Cart)= 0.00003912 RMS(Int)= 0.00712697 Iteration 14 RMS(Cart)= 0.00002573 RMS(Int)= 0.00713749 Iteration 15 RMS(Cart)= 0.00001692 RMS(Int)= 0.00714441 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00714897 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00715196 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715393 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00715523 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715608 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715664 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565957 -0.627283 0.163851 2 6 0 0.340789 0.325825 0.950452 3 6 0 1.660614 -0.326361 1.422468 4 6 0 2.859913 0.627582 1.391332 5 1 0 3.772142 0.139464 1.753883 6 1 0 3.051224 0.979693 0.370299 7 1 0 2.685423 1.511916 2.017234 8 1 0 1.869651 -1.204141 0.794469 9 1 0 1.546942 -0.712300 2.443876 10 1 0 0.577440 1.204688 0.333830 11 1 0 -0.219885 0.710327 1.812385 12 1 0 -1.499194 -0.137471 -0.137847 13 1 0 -0.064039 -0.981415 -0.744860 14 1 0 -0.832254 -1.510524 0.758333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532756 0.000000 3 C 2.575322 1.545989 0.000000 4 C 3.849413 2.575155 1.532741 0.000000 5 H 4.683503 3.529082 2.187552 1.096296 0.000000 6 H 3.963456 2.847908 2.178677 1.096855 1.772008 7 H 4.310761 2.835867 2.187062 1.097381 1.770293 8 H 2.581207 2.168536 1.099354 2.166120 2.518973 9 H 3.109676 2.182389 1.097791 2.151052 2.480546 10 H 2.166187 1.099376 2.168527 2.580900 3.654774 11 H 2.150960 1.097782 2.182437 3.109548 4.033062 12 H 1.096298 2.187367 3.529114 4.682468 5.607345 13 H 1.096853 2.178726 2.846197 3.962536 4.713425 14 H 1.097469 2.187490 2.838610 4.313268 4.991397 6 7 8 9 10 6 H 0.000000 7 H 1.769030 0.000000 8 H 2.518961 3.088301 0.000000 9 H 3.070086 2.534817 1.751169 0.000000 10 H 2.484262 2.715111 2.772086 3.011158 0.000000 11 H 3.585014 3.020814 3.011230 2.354639 1.751070 12 H 4.713021 4.987571 3.654602 4.034187 2.517197 13 H 3.846348 4.626597 2.481592 3.582698 2.520737 14 H 4.629595 4.805624 2.719461 3.023043 3.088659 11 12 13 14 11 H 0.000000 12 H 2.481693 0.000000 13 H 3.070144 1.772111 0.000000 14 H 2.533417 1.770091 1.769096 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9828254 3.6315333 3.4889541 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0542557194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002874 -0.000284 -0.007985 Rot= 1.000000 0.000028 0.000006 -0.000053 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454474770 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282272 0.000083445 -0.000174591 2 6 -0.000121589 0.000211771 0.001039736 3 6 -0.000558616 -0.000230935 0.000881626 4 6 -0.000094898 -0.000071573 -0.000316482 5 1 -0.000034060 0.000000768 -0.000031378 6 1 0.000355267 0.000303487 -0.000001456 7 1 -0.000350538 -0.000291033 0.000020513 8 1 0.001686583 0.001102973 -0.000477008 9 1 -0.001608686 -0.001279380 -0.000273196 10 1 -0.001010489 -0.001099292 -0.001430701 11 1 0.001415887 0.001267945 0.000816093 12 1 0.000046587 -0.000001742 -0.000015671 13 1 -0.000279769 -0.000285873 -0.000253347 14 1 0.000272050 0.000289439 0.000215863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686583 RMS 0.000698928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231631 RMS 0.000569569 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00303 0.01327 0.03671 0.04086 Eigenvalues --- 0.04249 0.04793 0.04995 0.05475 0.05527 Eigenvalues --- 0.07556 0.07761 0.09808 0.12062 0.12754 Eigenvalues --- 0.12888 0.14621 0.15445 0.15662 0.16384 Eigenvalues --- 0.21695 0.22765 0.27924 0.28979 0.30946 Eigenvalues --- 0.33071 0.33271 0.33402 0.33483 0.33573 Eigenvalues --- 0.33895 0.34127 0.34311 0.34553 0.34977 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53926211D-04 EMin= 2.97468149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01614421 RMS(Int)= 0.00025477 Iteration 2 RMS(Cart)= 0.00024102 RMS(Int)= 0.00007516 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007516 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89649 -0.00013 0.00000 -0.00023 -0.00023 2.89626 R2 2.07170 -0.00004 0.00000 0.00004 0.00004 2.07174 R3 2.07275 0.00017 0.00000 -0.00016 -0.00016 2.07260 R4 2.07392 -0.00018 0.00000 0.00008 0.00008 2.07400 R5 2.92150 -0.00038 0.00000 -0.00295 -0.00295 2.91855 R6 2.07752 -0.00029 0.00000 0.00035 0.00035 2.07787 R7 2.07451 0.00036 0.00000 0.00026 0.00026 2.07477 R8 2.89646 -0.00013 0.00000 -0.00044 -0.00044 2.89602 R9 2.07748 -0.00029 0.00000 0.00025 0.00025 2.07773 R10 2.07452 0.00036 0.00000 0.00034 0.00034 2.07486 R11 2.07170 -0.00004 0.00000 0.00004 0.00004 2.07174 R12 2.07276 0.00016 0.00000 -0.00018 -0.00018 2.07258 R13 2.07375 -0.00017 0.00000 -0.00004 -0.00004 2.07371 A1 1.94657 -0.00001 0.00000 0.00083 0.00083 1.94740 A2 1.93395 0.00077 0.00000 -0.00016 -0.00016 1.93379 A3 1.94550 -0.00074 0.00000 -0.00007 -0.00007 1.94543 A4 1.88157 -0.00026 0.00000 -0.00024 -0.00024 1.88133 A5 1.87768 0.00026 0.00000 -0.00034 -0.00034 1.87734 A6 1.87545 -0.00001 0.00000 -0.00006 -0.00006 1.87540 A7 1.98166 -0.00020 0.00000 -0.00104 -0.00119 1.98047 A8 1.91410 -0.00095 0.00000 -0.02424 -0.02422 1.88988 A9 1.89505 0.00109 0.00000 0.02635 0.02640 1.92144 A10 1.90151 0.00108 0.00000 0.00035 0.00017 1.90168 A11 1.92203 -0.00102 0.00000 -0.00168 -0.00183 1.92020 A12 1.84452 0.00000 0.00000 0.00014 0.00032 1.84485 A13 1.98148 -0.00023 0.00000 0.00000 -0.00015 1.98133 A14 1.90154 0.00108 0.00000 0.00009 -0.00008 1.90147 A15 1.92195 -0.00101 0.00000 -0.00280 -0.00297 1.91899 A16 1.91405 -0.00093 0.00000 -0.02496 -0.02493 1.88912 A17 1.89518 0.00109 0.00000 0.02669 0.02673 1.92191 A18 1.84469 0.00000 0.00000 0.00084 0.00103 1.84572 A19 1.94685 -0.00002 0.00000 0.00011 0.00011 1.94696 A20 1.93390 0.00076 0.00000 -0.00068 -0.00068 1.93322 A21 1.94502 -0.00073 0.00000 0.00061 0.00061 1.94562 A22 1.88141 -0.00025 0.00000 0.00014 0.00014 1.88155 A23 1.87810 0.00026 0.00000 0.00003 0.00002 1.87813 A24 1.87546 -0.00001 0.00000 -0.00021 -0.00021 1.87525 D1 3.12272 -0.00052 0.00000 0.00770 0.00770 3.13042 D2 -1.02885 0.00004 0.00000 -0.01048 -0.01038 -1.03923 D3 0.97870 0.00013 0.00000 -0.00882 -0.00892 0.96978 D4 -1.06423 -0.00034 0.00000 0.00785 0.00785 -1.05639 D5 1.06738 0.00022 0.00000 -0.01034 -0.01023 1.05714 D6 3.07493 0.00031 0.00000 -0.00867 -0.00877 3.06616 D7 1.02356 -0.00033 0.00000 0.00762 0.00762 1.03118 D8 -3.12801 0.00023 0.00000 -0.01057 -0.01046 -3.13848 D9 -1.12046 0.00032 0.00000 -0.00890 -0.00900 -1.12946 D10 2.51327 0.00011 0.00000 0.00000 0.00001 2.51328 D11 0.37486 0.00067 0.00000 0.03208 0.03209 0.40695 D12 -1.64083 0.00062 0.00000 0.03256 0.03255 -1.60828 D13 0.37469 0.00067 0.00000 0.03168 0.03170 0.40639 D14 -1.76372 0.00123 0.00000 0.06375 0.06378 -1.69994 D15 2.50378 0.00118 0.00000 0.06424 0.06423 2.56801 D16 -1.64081 0.00062 0.00000 0.03224 0.03223 -1.60859 D17 2.50396 0.00118 0.00000 0.06431 0.06431 2.56827 D18 0.48827 0.00113 0.00000 0.06480 0.06476 0.55304 D19 3.11837 -0.00052 0.00000 0.01036 0.01036 3.12874 D20 -1.06863 -0.00033 0.00000 0.01015 0.01016 -1.05847 D21 1.01882 -0.00033 0.00000 0.00983 0.00984 1.02865 D22 -1.03332 0.00003 0.00000 -0.00796 -0.00785 -1.04117 D23 1.06286 0.00022 0.00000 -0.00816 -0.00806 1.05481 D24 -3.13288 0.00023 0.00000 -0.00848 -0.00838 -3.14125 D25 0.97447 0.00013 0.00000 -0.00566 -0.00577 0.96870 D26 3.07066 0.00032 0.00000 -0.00587 -0.00598 3.06468 D27 -1.12508 0.00033 0.00000 -0.00619 -0.00630 -1.13138 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.054200 0.001800 NO RMS Displacement 0.016163 0.001200 NO Predicted change in Energy=-2.324734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565683 -0.628871 0.168878 2 6 0 0.339581 0.325829 0.955017 3 6 0 1.658140 -0.325383 1.426804 4 6 0 2.856985 0.628747 1.395423 5 1 0 3.771628 0.137990 1.748261 6 1 0 3.041246 0.988254 0.375771 7 1 0 2.686869 1.508620 2.028735 8 1 0 1.884443 -1.183766 0.778087 9 1 0 1.531399 -0.739512 2.435749 10 1 0 0.575994 1.185402 0.311370 11 1 0 -0.204192 0.739008 1.814683 12 1 0 -1.496257 -0.138847 -0.140675 13 1 0 -0.059910 -0.989249 -0.735128 14 1 0 -0.837433 -1.508222 0.766732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532635 0.000000 3 C 2.572912 1.544428 0.000000 4 C 3.847164 2.573526 1.532507 0.000000 5 H 4.679188 3.527530 2.187437 1.096316 0.000000 6 H 3.958262 2.841360 2.177911 1.096762 1.772042 7 H 4.313588 2.839300 2.187275 1.097361 1.770309 8 H 2.584988 2.167205 1.099485 2.147590 2.499949 9 H 3.090097 2.178979 1.097969 2.170619 2.502254 10 H 2.148330 1.099563 2.167419 2.586108 3.657021 11 H 2.170356 1.097922 2.179831 3.091722 4.021540 12 H 1.096318 2.187868 3.527323 4.679691 5.603153 13 H 1.096770 2.178443 2.840134 3.957958 4.703039 14 H 1.097513 2.187363 2.839487 4.314002 4.991679 6 7 8 9 10 6 H 0.000000 7 H 1.768800 0.000000 8 H 2.493536 3.075216 0.000000 9 H 3.083557 2.560247 1.752097 0.000000 10 H 2.473961 2.740366 2.746420 3.021768 0.000000 11 H 3.558857 2.999393 3.022249 2.363054 1.751545 12 H 4.703829 4.991896 3.655832 4.020629 2.500441 13 H 3.842107 4.628508 2.471470 3.556557 2.495724 14 H 4.629190 4.807775 2.741169 2.997983 3.075832 11 12 13 14 11 H 0.000000 12 H 2.502695 0.000000 13 H 3.083703 1.771906 0.000000 14 H 2.559148 1.769922 1.769027 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9777747 3.6368248 3.4941120 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1051353685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.84D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001643 -0.000954 0.004876 Rot= 1.000000 0.000113 0.000032 -0.000170 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454705465 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311092 -0.000766466 0.002397109 2 6 0.001506291 0.001413827 -0.002371657 3 6 0.000211201 -0.001370409 -0.002631741 4 6 -0.000534643 0.000778352 0.002629006 5 1 -0.000038546 0.000022920 0.000005723 6 1 0.000042992 0.000013639 -0.000003910 7 1 -0.000013504 0.000000626 0.000040754 8 1 -0.000003842 0.000026348 -0.000000479 9 1 0.000094986 -0.000061270 -0.000033479 10 1 -0.000017313 -0.000089610 -0.000036073 11 1 0.000007285 -0.000003150 0.000017416 12 1 0.000040272 0.000036711 0.000036484 13 1 0.000012784 -0.000003161 -0.000015880 14 1 0.000003129 0.000001642 -0.000033272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631741 RMS 0.000908080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575196 RMS 0.000551663 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.32D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 4.0363D+00 4.7103D-01 Trust test= 9.92D-01 RLast= 1.57D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00303 0.01332 0.03667 0.04087 Eigenvalues --- 0.04261 0.04793 0.04992 0.05477 0.05523 Eigenvalues --- 0.07572 0.07767 0.09874 0.12059 0.12755 Eigenvalues --- 0.12890 0.14603 0.15470 0.15631 0.16386 Eigenvalues --- 0.21722 0.22693 0.27932 0.28967 0.30971 Eigenvalues --- 0.33071 0.33266 0.33403 0.33477 0.33573 Eigenvalues --- 0.33891 0.34126 0.34309 0.34551 0.34979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.69549579D-07 EMin= 2.97383139D-03 Quartic linear search produced a step of 0.01494. Iteration 1 RMS(Cart)= 0.00101353 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89626 -0.00003 0.00000 -0.00010 -0.00010 2.89616 R2 2.07174 -0.00003 0.00000 -0.00007 -0.00007 2.07167 R3 2.07260 0.00002 0.00000 0.00002 0.00002 2.07261 R4 2.07400 -0.00002 0.00000 -0.00003 -0.00003 2.07397 R5 2.91855 0.00004 -0.00004 -0.00001 -0.00005 2.91849 R6 2.07787 -0.00005 0.00001 -0.00009 -0.00009 2.07778 R7 2.07477 0.00001 0.00000 0.00002 0.00003 2.07480 R8 2.89602 0.00003 -0.00001 0.00014 0.00013 2.89615 R9 2.07773 -0.00002 0.00000 -0.00004 -0.00003 2.07769 R10 2.07486 -0.00002 0.00001 -0.00006 -0.00005 2.07481 R11 2.07174 -0.00004 0.00000 -0.00010 -0.00010 2.07164 R12 2.07258 0.00002 0.00000 0.00006 0.00006 2.07264 R13 2.07371 0.00002 0.00000 0.00007 0.00007 2.07378 A1 1.94740 -0.00009 0.00001 -0.00080 -0.00079 1.94661 A2 1.93379 0.00001 0.00000 0.00006 0.00006 1.93385 A3 1.94543 0.00004 0.00000 0.00046 0.00046 1.94589 A4 1.88133 0.00004 0.00000 0.00019 0.00018 1.88151 A5 1.87734 0.00002 -0.00001 0.00012 0.00011 1.87745 A6 1.87540 -0.00001 0.00000 0.00000 0.00000 1.87539 A7 1.98047 0.00018 -0.00002 0.00096 0.00094 1.98142 A8 1.88988 0.00094 -0.00036 -0.00072 -0.00109 1.88880 A9 1.92144 -0.00106 0.00039 -0.00015 0.00024 1.92168 A10 1.90168 -0.00006 0.00000 -0.00047 -0.00047 1.90121 A11 1.92020 -0.00002 -0.00003 0.00013 0.00010 1.92029 A12 1.84485 0.00004 0.00000 0.00018 0.00019 1.84504 A13 1.98133 -0.00002 0.00000 -0.00001 -0.00001 1.98132 A14 1.90147 -0.00004 0.00000 -0.00032 -0.00032 1.90115 A15 1.91899 0.00013 -0.00004 0.00108 0.00104 1.92002 A16 1.88912 0.00106 -0.00037 0.00002 -0.00036 1.88876 A17 1.92191 -0.00107 0.00040 -0.00051 -0.00011 1.92180 A18 1.84572 -0.00003 0.00002 -0.00031 -0.00029 1.84543 A19 1.94696 -0.00001 0.00000 -0.00022 -0.00022 1.94674 A20 1.93322 0.00006 -0.00001 0.00050 0.00049 1.93371 A21 1.94562 -0.00003 0.00001 -0.00017 -0.00016 1.94546 A22 1.88155 -0.00002 0.00000 -0.00009 -0.00009 1.88147 A23 1.87813 0.00000 0.00000 -0.00016 -0.00016 1.87796 A24 1.87525 0.00000 0.00000 0.00014 0.00014 1.87538 D1 3.13042 -0.00047 0.00012 0.00001 0.00013 3.13055 D2 -1.03923 0.00023 -0.00016 -0.00047 -0.00063 -1.03986 D3 0.96978 0.00024 -0.00013 -0.00074 -0.00088 0.96891 D4 -1.05639 -0.00048 0.00012 -0.00025 -0.00013 -1.05652 D5 1.05714 0.00023 -0.00015 -0.00073 -0.00088 1.05626 D6 3.06616 0.00023 -0.00013 -0.00100 -0.00113 3.06503 D7 1.03118 -0.00047 0.00011 0.00010 0.00021 1.03139 D8 -3.13848 0.00024 -0.00016 -0.00039 -0.00054 -3.13902 D9 -1.12946 0.00024 -0.00013 -0.00066 -0.00079 -1.13025 D10 2.51328 0.00258 0.00000 0.00000 0.00000 2.51328 D11 0.40695 0.00127 0.00048 0.00021 0.00069 0.40763 D12 -1.60828 0.00126 0.00049 0.00016 0.00064 -1.60764 D13 0.40639 0.00130 0.00047 0.00062 0.00110 0.40748 D14 -1.69994 -0.00001 0.00095 0.00083 0.00178 -1.69816 D15 2.56801 -0.00002 0.00096 0.00078 0.00174 2.56975 D16 -1.60859 0.00130 0.00048 0.00060 0.00108 -1.60751 D17 2.56827 -0.00001 0.00096 0.00081 0.00177 2.57003 D18 0.55304 -0.00002 0.00097 0.00076 0.00172 0.55476 D19 3.12874 -0.00047 0.00015 -0.00149 -0.00133 3.12740 D20 -1.05847 -0.00046 0.00015 -0.00141 -0.00126 -1.05973 D21 1.02865 -0.00044 0.00015 -0.00101 -0.00086 1.02779 D22 -1.04117 0.00022 -0.00012 -0.00188 -0.00200 -1.04317 D23 1.05481 0.00022 -0.00012 -0.00180 -0.00192 1.05288 D24 -3.14125 0.00025 -0.00013 -0.00140 -0.00153 3.14040 D25 0.96870 0.00020 -0.00009 -0.00252 -0.00260 0.96610 D26 3.06468 0.00021 -0.00009 -0.00244 -0.00253 3.06215 D27 -1.13138 0.00023 -0.00009 -0.00204 -0.00213 -1.13351 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002794 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-4.716348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566196 -0.628889 0.168937 2 6 0 0.339645 0.325125 0.955139 3 6 0 1.658419 -0.325541 1.426985 4 6 0 2.856949 0.629092 1.395530 5 1 0 3.771332 0.138932 1.749705 6 1 0 3.042287 0.987886 0.375789 7 1 0 2.685968 1.509345 2.028148 8 1 0 1.885121 -1.183387 0.777728 9 1 0 1.532715 -0.740558 2.435665 10 1 0 0.576226 1.183924 0.310602 11 1 0 -0.203850 0.739181 1.814579 12 1 0 -1.496288 -0.137608 -0.139931 13 1 0 -0.060905 -0.989114 -0.735410 14 1 0 -0.838613 -1.508389 0.766240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532581 0.000000 3 C 2.573639 1.544400 0.000000 4 C 3.847723 2.573551 1.532576 0.000000 5 H 4.680014 3.527390 2.187301 1.096263 0.000000 6 H 3.959533 2.842389 2.178347 1.096794 1.771969 7 H 4.313384 2.838830 2.187250 1.097400 1.770191 8 H 2.585933 2.166928 1.099467 2.147372 2.500212 9 H 3.091271 2.179692 1.097942 2.170580 2.501090 10 H 2.147438 1.099516 2.167011 2.585847 3.656737 11 H 2.170495 1.097937 2.179886 3.091312 4.020768 12 H 1.096279 2.187224 3.527424 4.679331 5.603126 13 H 1.096779 2.178444 2.841189 3.958961 4.704713 14 H 1.097498 2.187635 2.840929 4.315322 4.993242 6 7 8 9 10 6 H 0.000000 7 H 1.768947 0.000000 8 H 2.492993 3.075014 0.000000 9 H 3.083734 2.560884 1.751868 0.000000 10 H 2.474699 2.739868 2.745099 3.022317 0.000000 11 H 3.559406 2.998302 3.022436 2.364537 1.751645 12 H 4.704399 4.990419 3.656457 4.021455 2.498948 13 H 3.843578 4.628700 2.472720 3.557685 2.494428 14 H 4.630899 4.808513 2.743079 2.999956 3.075374 11 12 13 14 11 H 0.000000 12 H 2.501852 0.000000 13 H 3.083809 1.771999 0.000000 14 H 2.559982 1.769950 1.769019 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9842461 3.6358257 3.4932849 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1005379795 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.83D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000129 -0.000189 0.000210 Rot= 1.000000 -0.000025 -0.000019 -0.000032 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454705980 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001292260 -0.000812873 0.002449846 2 6 0.001557804 0.001468521 -0.002363782 3 6 0.000275702 -0.001431888 -0.002780776 4 6 -0.000567563 0.000809004 0.002685849 5 1 -0.000002197 0.000005180 0.000007697 6 1 -0.000003347 0.000002057 0.000016017 7 1 -0.000003234 -0.000003286 0.000016793 8 1 -0.000000942 -0.000009140 -0.000007828 9 1 0.000014984 -0.000012193 -0.000011529 10 1 0.000002012 -0.000010877 0.000007750 11 1 0.000003471 -0.000013698 0.000006549 12 1 0.000007908 0.000004472 0.000000954 13 1 0.000007934 0.000004333 -0.000010601 14 1 -0.000000273 0.000000388 -0.000016940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780776 RMS 0.000932929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616320 RMS 0.000559074 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.14D-07 DEPred=-4.72D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.53D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00300 0.00303 0.01324 0.03664 0.04091 Eigenvalues --- 0.04253 0.04791 0.04982 0.05464 0.05485 Eigenvalues --- 0.07555 0.07773 0.09803 0.11881 0.12760 Eigenvalues --- 0.12885 0.14411 0.15133 0.15679 0.16370 Eigenvalues --- 0.21229 0.22669 0.28045 0.29004 0.30906 Eigenvalues --- 0.33051 0.33323 0.33403 0.33472 0.33621 Eigenvalues --- 0.33874 0.34128 0.34271 0.34522 0.34975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.39501166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09407 -0.09407 Iteration 1 RMS(Cart)= 0.00019361 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89616 0.00001 -0.00001 0.00004 0.00003 2.89619 R2 2.07167 -0.00001 -0.00001 -0.00001 -0.00002 2.07165 R3 2.07261 0.00001 0.00000 0.00002 0.00002 2.07263 R4 2.07397 -0.00001 0.00000 -0.00001 -0.00002 2.07395 R5 2.91849 0.00000 -0.00001 0.00000 -0.00001 2.91848 R6 2.07778 -0.00001 -0.00001 -0.00003 -0.00004 2.07775 R7 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R8 2.89615 0.00000 0.00001 0.00001 0.00002 2.89617 R9 2.07769 0.00001 0.00000 0.00003 0.00003 2.07772 R10 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R11 2.07164 0.00000 -0.00001 0.00000 -0.00001 2.07163 R12 2.07264 -0.00001 0.00001 -0.00004 -0.00003 2.07261 R13 2.07378 0.00000 0.00001 0.00001 0.00001 2.07380 A1 1.94661 -0.00001 -0.00007 -0.00003 -0.00010 1.94651 A2 1.93385 0.00000 0.00001 -0.00002 -0.00002 1.93384 A3 1.94589 0.00001 0.00004 0.00005 0.00010 1.94599 A4 1.88151 0.00000 0.00002 0.00000 0.00002 1.88153 A5 1.87745 0.00000 0.00001 0.00000 0.00001 1.87745 A6 1.87539 0.00000 0.00000 0.00000 0.00000 1.87539 A7 1.98142 0.00002 0.00009 0.00004 0.00012 1.98154 A8 1.88880 0.00105 -0.00010 0.00003 -0.00007 1.88873 A9 1.92168 -0.00104 0.00002 -0.00002 0.00000 1.92169 A10 1.90121 -0.00003 -0.00004 -0.00005 -0.00009 1.90112 A11 1.92029 0.00003 0.00001 -0.00006 -0.00005 1.92024 A12 1.84504 0.00000 0.00002 0.00006 0.00008 1.84512 A13 1.98132 -0.00002 0.00000 -0.00010 -0.00010 1.98122 A14 1.90115 -0.00002 -0.00003 0.00001 -0.00002 1.90112 A15 1.92002 0.00006 0.00010 0.00008 0.00017 1.92020 A16 1.88876 0.00106 -0.00003 0.00008 0.00005 1.88881 A17 1.92180 -0.00104 -0.00001 -0.00003 -0.00004 1.92177 A18 1.84543 -0.00002 -0.00003 -0.00004 -0.00007 1.84536 A19 1.94674 0.00000 -0.00002 0.00006 0.00004 1.94678 A20 1.93371 0.00000 0.00005 -0.00002 0.00002 1.93373 A21 1.94546 0.00000 -0.00002 -0.00005 -0.00006 1.94540 A22 1.88147 0.00000 -0.00001 0.00004 0.00003 1.88150 A23 1.87796 0.00000 -0.00002 -0.00005 -0.00006 1.87790 A24 1.87538 0.00000 0.00001 0.00002 0.00003 1.87542 D1 3.13055 -0.00048 0.00001 0.00030 0.00031 3.13086 D2 -1.03986 0.00023 -0.00006 0.00029 0.00023 -1.03963 D3 0.96891 0.00026 -0.00008 0.00037 0.00028 0.96919 D4 -1.05652 -0.00048 -0.00001 0.00027 0.00026 -1.05626 D5 1.05626 0.00023 -0.00008 0.00026 0.00018 1.05644 D6 3.06503 0.00025 -0.00011 0.00034 0.00023 3.06526 D7 1.03139 -0.00048 0.00002 0.00029 0.00031 1.03170 D8 -3.13902 0.00023 -0.00005 0.00027 0.00022 -3.13879 D9 -1.13025 0.00026 -0.00007 0.00035 0.00028 -1.12997 D10 2.51328 0.00262 0.00000 0.00000 0.00000 2.51328 D11 0.40763 0.00129 0.00006 -0.00005 0.00002 0.40765 D12 -1.60764 0.00129 0.00006 -0.00004 0.00001 -1.60762 D13 0.40748 0.00129 0.00010 -0.00003 0.00007 0.40755 D14 -1.69816 -0.00004 0.00017 -0.00008 0.00009 -1.69807 D15 2.56975 -0.00004 0.00016 -0.00008 0.00009 2.56984 D16 -1.60751 0.00129 0.00010 -0.00004 0.00006 -1.60745 D17 2.57003 -0.00003 0.00017 -0.00009 0.00008 2.57011 D18 0.55476 -0.00003 0.00016 -0.00009 0.00007 0.55484 D19 3.12740 -0.00048 -0.00013 0.00003 -0.00009 3.12731 D20 -1.05973 -0.00048 -0.00012 0.00010 -0.00001 -1.05974 D21 1.02779 -0.00048 -0.00008 0.00008 0.00000 1.02780 D22 -1.04317 0.00023 -0.00019 0.00004 -0.00015 -1.04332 D23 1.05288 0.00023 -0.00018 0.00011 -0.00007 1.05281 D24 3.14040 0.00023 -0.00014 0.00009 -0.00005 3.14035 D25 0.96610 0.00025 -0.00024 0.00002 -0.00022 0.96588 D26 3.06215 0.00025 -0.00024 0.00010 -0.00014 3.06201 D27 -1.13351 0.00025 -0.00020 0.00007 -0.00013 -1.13364 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.071705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5325 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8017 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4913 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.8027 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5699 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5268 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2201 -DE/DX = 0.001 ! ! A9 A(1,2,11) 110.1044 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.9312 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0247 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.713 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5211 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9276 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0092 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 108.2181 -DE/DX = 0.0011 ! ! A17 A(4,3,9) 110.1111 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.7352 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5401 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7934 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4668 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8002 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5993 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4516 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.3672 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -59.5795 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.5143 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -60.534 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 60.5193 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.613 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 59.0943 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) -179.8524 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.7587 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 144.0002 -DE/DX = 0.0026 ! ! D11 D(1,2,3,8) 23.3557 -DE/DX = 0.0013 ! ! D12 D(1,2,3,9) -92.1108 -DE/DX = 0.0013 ! ! D13 D(10,2,3,4) 23.347 -DE/DX = 0.0013 ! ! D14 D(10,2,3,8) -97.2975 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 147.236 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -92.1035 -DE/DX = 0.0013 ! ! D17 D(11,2,3,8) 147.252 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 31.7855 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1871 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.7179 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.8881 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -59.7693 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.3257 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.9318 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.3535 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.4485 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.9454 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911864 RMS(Int)= 0.00636946 Iteration 2 RMS(Cart)= 0.00006308 RMS(Int)= 0.00636937 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636937 Iteration 1 RMS(Cart)= 0.00598782 RMS(Int)= 0.00418922 Iteration 2 RMS(Cart)= 0.00393425 RMS(Int)= 0.00463681 Iteration 3 RMS(Cart)= 0.00258583 RMS(Int)= 0.00532972 Iteration 4 RMS(Cart)= 0.00169993 RMS(Int)= 0.00590010 Iteration 5 RMS(Cart)= 0.00111770 RMS(Int)= 0.00631110 Iteration 6 RMS(Cart)= 0.00073495 RMS(Int)= 0.00659388 Iteration 7 RMS(Cart)= 0.00048331 RMS(Int)= 0.00678456 Iteration 8 RMS(Cart)= 0.00031784 RMS(Int)= 0.00691181 Iteration 9 RMS(Cart)= 0.00020902 RMS(Int)= 0.00699626 Iteration 10 RMS(Cart)= 0.00013747 RMS(Int)= 0.00705211 Iteration 11 RMS(Cart)= 0.00009041 RMS(Int)= 0.00708897 Iteration 12 RMS(Cart)= 0.00005946 RMS(Int)= 0.00711328 Iteration 13 RMS(Cart)= 0.00003910 RMS(Int)= 0.00712928 Iteration 14 RMS(Cart)= 0.00002572 RMS(Int)= 0.00713982 Iteration 15 RMS(Cart)= 0.00001691 RMS(Int)= 0.00714676 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00715132 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00715432 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715630 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00715760 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715845 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715901 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578221 -0.633509 0.178872 2 6 0 0.350631 0.327872 0.928545 3 6 0 1.666926 -0.328431 1.399493 4 6 0 2.859836 0.633771 1.410781 5 1 0 3.769883 0.142442 1.774380 6 1 0 3.063724 1.013079 0.402042 7 1 0 2.670355 1.500743 2.056397 8 1 0 1.889578 -1.186349 0.748903 9 1 0 1.541003 -0.744363 2.407757 10 1 0 0.591248 1.186679 0.285546 11 1 0 -0.192233 0.742793 1.787963 12 1 0 -1.510694 -0.140688 -0.120191 13 1 0 -0.094198 -1.014413 -0.728685 14 1 0 -0.845029 -1.499626 0.797903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532655 0.000000 3 C 2.573650 1.544396 0.000000 4 C 3.865726 2.573370 1.532643 0.000000 5 H 4.696143 3.527195 2.187393 1.096264 0.000000 6 H 4.003102 2.847383 2.178441 1.096813 1.771999 7 H 4.316640 2.833513 2.187298 1.097435 1.770163 8 H 2.592412 2.166448 1.099483 2.166176 2.520483 9 H 3.077552 2.180536 1.097931 2.152333 2.481027 10 H 2.166131 1.099497 2.166454 2.591979 3.662073 11 H 2.152293 1.097934 2.180574 3.077219 4.007364 12 H 1.096274 2.187219 3.527316 4.695231 5.617299 13 H 1.096826 2.178535 2.846273 4.002517 4.747080 14 H 1.097517 2.187789 2.836112 4.318916 4.994728 6 7 8 9 10 6 H 0.000000 7 H 1.769024 0.000000 8 H 2.517224 3.088627 0.000000 9 H 3.070859 2.537595 1.751757 0.000000 10 H 2.481300 2.749043 2.744381 3.022373 0.000000 11 H 3.548956 2.973374 3.022444 2.366407 1.751608 12 H 4.746494 4.991292 3.662046 4.008466 2.518866 13 H 3.919406 4.661056 2.479556 3.547404 2.518593 14 H 4.663555 4.789984 2.752930 2.975769 3.088954 11 12 13 14 11 H 0.000000 12 H 2.481920 0.000000 13 H 3.070977 1.772039 0.000000 14 H 2.536691 1.769948 1.769082 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3889429 3.6234995 3.4663835 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0504400292 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.83D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002862 -0.000301 -0.008013 Rot= 1.000000 0.000013 -0.000004 -0.000057 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454967835 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206987 0.000035495 -0.000038919 2 6 -0.000050891 0.000265206 0.000918338 3 6 -0.000552426 -0.000270836 0.000757243 4 6 -0.000133235 -0.000031670 -0.000191892 5 1 -0.000030465 -0.000004880 -0.000040049 6 1 0.000356827 0.000303263 0.000007715 7 1 -0.000342873 -0.000296030 0.000007752 8 1 0.001676337 0.001108623 -0.000415268 9 1 -0.001595153 -0.001266040 -0.000332237 10 1 -0.001037181 -0.001116331 -0.001380423 11 1 0.001449167 0.001259191 0.000769974 12 1 0.000051839 0.000005447 -0.000021446 13 1 -0.000287877 -0.000296551 -0.000248006 14 1 0.000288945 0.000305111 0.000207218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676337 RMS 0.000687074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001222800 RMS 0.000571193 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00303 0.01323 0.03671 0.04091 Eigenvalues --- 0.04240 0.04790 0.04982 0.05463 0.05485 Eigenvalues --- 0.07554 0.07762 0.09804 0.11876 0.12760 Eigenvalues --- 0.12884 0.14418 0.15135 0.15679 0.16369 Eigenvalues --- 0.21234 0.22727 0.28043 0.29016 0.30893 Eigenvalues --- 0.33050 0.33318 0.33403 0.33474 0.33621 Eigenvalues --- 0.33875 0.34128 0.34274 0.34525 0.34974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.40164396D-04 EMin= 2.99726033D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01605176 RMS(Int)= 0.00024439 Iteration 2 RMS(Cart)= 0.00023083 RMS(Int)= 0.00007165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007165 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89630 -0.00014 0.00000 0.00000 0.00000 2.89630 R2 2.07166 -0.00004 0.00000 -0.00014 -0.00014 2.07152 R3 2.07270 0.00018 0.00000 0.00006 0.00006 2.07276 R4 2.07401 -0.00019 0.00000 -0.00011 -0.00011 2.07389 R5 2.91849 -0.00040 0.00000 -0.00298 -0.00298 2.91550 R6 2.07775 -0.00029 0.00000 0.00000 0.00000 2.07775 R7 2.07479 0.00036 0.00000 0.00026 0.00026 2.07506 R8 2.89628 -0.00013 0.00000 -0.00027 -0.00027 2.89601 R9 2.07772 -0.00028 0.00000 0.00049 0.00049 2.07821 R10 2.07479 0.00036 0.00000 0.00017 0.00017 2.07496 R11 2.07164 -0.00004 0.00000 -0.00004 -0.00004 2.07160 R12 2.07268 0.00017 0.00000 -0.00040 -0.00040 2.07227 R13 2.07385 -0.00017 0.00000 0.00008 0.00008 2.07393 A1 1.94652 -0.00001 0.00000 -0.00015 -0.00015 1.94636 A2 1.93384 0.00078 0.00000 -0.00012 -0.00012 1.93372 A3 1.94599 -0.00075 0.00000 0.00056 0.00056 1.94656 A4 1.88152 -0.00027 0.00000 -0.00006 -0.00006 1.88146 A5 1.87743 0.00027 0.00000 -0.00015 -0.00015 1.87728 A6 1.87541 -0.00001 0.00000 -0.00010 -0.00010 1.87531 A7 1.98136 -0.00022 0.00000 0.00009 -0.00006 1.98130 A8 1.91402 -0.00088 0.00000 -0.02423 -0.02421 1.88982 A9 1.89681 0.00105 0.00000 0.02581 0.02585 1.92266 A10 1.90048 0.00108 0.00000 -0.00024 -0.00040 1.90008 A11 1.92124 -0.00102 0.00000 -0.00261 -0.00277 1.91847 A12 1.84501 0.00000 0.00000 0.00104 0.00121 1.84622 A13 1.98104 -0.00024 0.00000 -0.00086 -0.00101 1.98003 A14 1.90048 0.00108 0.00000 0.00008 -0.00009 1.90039 A15 1.92119 -0.00101 0.00000 -0.00148 -0.00163 1.91957 A16 1.91411 -0.00087 0.00000 -0.02383 -0.02382 1.89030 A17 1.89688 0.00104 0.00000 0.02568 0.02572 1.92260 A18 1.84525 0.00000 0.00000 0.00029 0.00046 1.84571 A19 1.94679 -0.00002 0.00000 0.00038 0.00038 1.94716 A20 1.93374 0.00076 0.00000 -0.00022 -0.00022 1.93352 A21 1.94541 -0.00073 0.00000 -0.00009 -0.00009 1.94532 A22 1.88149 -0.00025 0.00000 0.00031 0.00031 1.88180 A23 1.87787 0.00026 0.00000 -0.00051 -0.00051 1.87736 A24 1.87543 -0.00001 0.00000 0.00013 0.00013 1.87557 D1 3.11924 -0.00054 0.00000 0.01023 0.01023 3.12947 D2 -1.03394 0.00005 0.00000 -0.00788 -0.00778 -1.04172 D3 0.97512 0.00015 0.00000 -0.00547 -0.00557 0.96955 D4 -1.06789 -0.00036 0.00000 0.00997 0.00998 -1.05791 D5 1.06212 0.00023 0.00000 -0.00814 -0.00804 1.05408 D6 3.07118 0.00033 0.00000 -0.00573 -0.00583 3.06535 D7 1.02009 -0.00036 0.00000 0.01014 0.01015 1.03024 D8 -3.13308 0.00023 0.00000 -0.00797 -0.00787 -3.14095 D9 -1.12402 0.00034 0.00000 -0.00556 -0.00566 -1.12968 D10 2.57610 0.00024 0.00000 0.00000 0.00001 2.57611 D11 0.43868 0.00073 0.00000 0.03119 0.03121 0.46989 D12 -1.57665 0.00068 0.00000 0.03162 0.03161 -1.54504 D13 0.43859 0.00073 0.00000 0.03129 0.03130 0.46989 D14 -1.69883 0.00122 0.00000 0.06248 0.06250 -1.63633 D15 2.56902 0.00117 0.00000 0.06291 0.06291 2.63192 D16 -1.57648 0.00068 0.00000 0.03162 0.03161 -1.54488 D17 2.56929 0.00117 0.00000 0.06281 0.06281 2.63209 D18 0.55395 0.00112 0.00000 0.06325 0.06321 0.61716 D19 3.11569 -0.00054 0.00000 0.00988 0.00988 3.12557 D20 -1.07137 -0.00036 0.00000 0.01038 0.01038 -1.06099 D21 1.01620 -0.00035 0.00000 0.01034 0.01033 1.02653 D22 -1.03763 0.00005 0.00000 -0.00818 -0.00808 -1.04571 D23 1.05849 0.00023 0.00000 -0.00768 -0.00758 1.05091 D24 -3.13713 0.00024 0.00000 -0.00772 -0.00762 3.13844 D25 0.97181 0.00015 0.00000 -0.00653 -0.00662 0.96519 D26 3.06794 0.00033 0.00000 -0.00602 -0.00612 3.06181 D27 -1.12768 0.00034 0.00000 -0.00607 -0.00616 -1.13385 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.051383 0.001800 NO RMS Displacement 0.016070 0.001200 NO Predicted change in Energy=-2.252707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578601 -0.634824 0.183688 2 6 0 0.349921 0.327048 0.933142 3 6 0 1.664966 -0.328162 1.403933 4 6 0 2.856646 0.635346 1.414538 5 1 0 3.769777 0.142931 1.768756 6 1 0 3.053109 1.022316 0.407470 7 1 0 2.670314 1.497194 2.067958 8 1 0 1.904658 -1.166648 0.733916 9 1 0 1.528019 -0.771553 2.399069 10 1 0 0.590229 1.165827 0.264116 11 1 0 -0.175309 0.769491 1.789964 12 1 0 -1.506630 -0.139461 -0.124586 13 1 0 -0.090474 -1.023685 -0.718321 14 1 0 -0.853815 -1.495822 0.806063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532655 0.000000 3 C 2.572282 1.542818 0.000000 4 C 3.863838 2.571082 1.532502 0.000000 5 H 4.693158 3.525275 2.187522 1.096244 0.000000 6 H 3.998188 2.840238 2.177997 1.096599 1.772014 7 H 4.318729 2.835714 2.187139 1.097478 1.769850 8 H 2.598493 2.165186 1.099743 2.148653 2.502909 9 H 3.060141 2.178023 1.098019 2.171156 2.501810 10 H 2.148250 1.099497 2.164774 2.596446 3.663303 11 H 2.171375 1.098073 2.177262 3.058053 3.994587 12 H 1.096200 2.187053 3.525762 4.691205 5.612927 13 H 1.096859 2.178476 2.840648 3.998373 4.737940 14 H 1.097457 2.188147 2.839919 4.321995 4.998989 6 7 8 9 10 6 H 0.000000 7 H 1.768972 0.000000 8 H 2.493405 3.076028 0.000000 9 H 3.083883 2.561579 1.752339 0.000000 10 H 2.471219 2.773158 2.718250 3.031654 0.000000 11 H 3.521064 2.950322 3.031523 2.376374 1.752525 12 H 4.735401 4.993270 3.664563 3.997183 2.500336 13 H 3.916074 4.662631 2.471838 3.521536 2.494494 14 H 4.665185 4.792704 2.778982 2.955566 3.076256 11 12 13 14 11 H 0.000000 12 H 2.502821 0.000000 13 H 3.084504 1.771967 0.000000 14 H 2.561265 1.769743 1.768997 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3876427 3.6280760 3.4708978 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0971448840 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.81D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001750 -0.001089 0.004912 Rot= 1.000000 0.000061 -0.000004 -0.000193 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455193146 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161639 -0.000662490 0.002467288 2 6 0.001483376 0.001144179 -0.002315574 3 6 0.000390569 -0.001383074 -0.002908447 4 6 -0.000633329 0.000679653 0.002840814 5 1 -0.000014877 -0.000030210 -0.000026076 6 1 0.000052909 0.000042563 -0.000064087 7 1 -0.000005153 0.000003267 -0.000021375 8 1 0.000041733 0.000105975 0.000023121 9 1 -0.000049798 -0.000024755 0.000027800 10 1 -0.000039737 0.000016493 -0.000042250 11 1 -0.000030832 0.000080014 -0.000026770 12 1 -0.000022193 0.000016277 -0.000007439 13 1 -0.000035998 0.000020638 0.000020837 14 1 0.000024970 -0.000008532 0.000032159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908447 RMS 0.000929027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002624060 RMS 0.000561885 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.25D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0363D+00 4.5956D-01 Trust test= 1.00D+00 RLast= 1.53D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00303 0.01341 0.03666 0.04093 Eigenvalues --- 0.04254 0.04791 0.04982 0.05464 0.05483 Eigenvalues --- 0.07558 0.07771 0.09742 0.11885 0.12761 Eigenvalues --- 0.12886 0.14411 0.15134 0.15588 0.16369 Eigenvalues --- 0.21231 0.22686 0.28053 0.29005 0.30899 Eigenvalues --- 0.33052 0.33306 0.33405 0.33469 0.33614 Eigenvalues --- 0.33876 0.34128 0.34272 0.34523 0.34975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.39391447D-07 EMin= 2.99950455D-03 Quartic linear search produced a step of 0.02245. Iteration 1 RMS(Cart)= 0.00098763 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89630 -0.00010 0.00000 -0.00032 -0.00032 2.89598 R2 2.07152 0.00003 0.00000 0.00008 0.00008 2.07160 R3 2.07276 -0.00004 0.00000 -0.00014 -0.00013 2.07263 R4 2.07389 0.00002 0.00000 0.00009 0.00008 2.07398 R5 2.91550 0.00002 -0.00007 0.00001 -0.00005 2.91545 R6 2.07775 0.00003 0.00000 0.00015 0.00015 2.07790 R7 2.07506 0.00003 0.00001 0.00005 0.00005 2.07511 R8 2.89601 -0.00001 -0.00001 -0.00003 -0.00004 2.89597 R9 2.07821 -0.00009 0.00001 -0.00023 -0.00022 2.07799 R10 2.07496 0.00004 0.00000 0.00009 0.00010 2.07505 R11 2.07160 -0.00001 0.00000 -0.00001 -0.00001 2.07159 R12 2.07227 0.00009 -0.00001 0.00025 0.00024 2.07251 R13 2.07393 -0.00001 0.00000 -0.00001 -0.00001 2.07392 A1 1.94636 0.00001 0.00000 0.00010 0.00010 1.94646 A2 1.93372 0.00003 0.00000 0.00014 0.00014 1.93386 A3 1.94656 -0.00006 0.00001 -0.00029 -0.00028 1.94628 A4 1.88146 -0.00001 0.00000 -0.00005 -0.00005 1.88141 A5 1.87728 0.00002 0.00000 0.00009 0.00009 1.87736 A6 1.87531 0.00001 0.00000 0.00001 0.00000 1.87531 A7 1.98130 -0.00004 0.00000 -0.00014 -0.00014 1.98116 A8 1.88982 0.00104 -0.00054 -0.00006 -0.00061 1.88921 A9 1.92266 -0.00104 0.00058 -0.00018 0.00040 1.92307 A10 1.90008 0.00002 -0.00001 0.00013 0.00012 1.90020 A11 1.91847 0.00009 -0.00006 0.00071 0.00064 1.91911 A12 1.84622 -0.00004 0.00003 -0.00050 -0.00047 1.84575 A13 1.98003 0.00010 -0.00002 0.00054 0.00051 1.98055 A14 1.90039 -0.00001 0.00000 0.00003 0.00003 1.90042 A15 1.91957 -0.00002 -0.00004 -0.00025 -0.00029 1.91927 A16 1.89030 0.00099 -0.00053 -0.00036 -0.00089 1.88941 A17 1.92260 -0.00104 0.00058 -0.00016 0.00042 1.92302 A18 1.84571 0.00002 0.00001 0.00017 0.00018 1.84590 A19 1.94716 -0.00005 0.00001 -0.00042 -0.00041 1.94675 A20 1.93352 0.00006 0.00000 0.00025 0.00024 1.93376 A21 1.94532 0.00001 0.00000 0.00031 0.00030 1.94562 A22 1.88180 -0.00002 0.00001 -0.00024 -0.00023 1.88157 A23 1.87736 0.00003 -0.00001 0.00025 0.00024 1.87760 A24 1.87557 -0.00003 0.00000 -0.00015 -0.00015 1.87541 D1 3.12947 -0.00049 0.00023 -0.00198 -0.00175 3.12772 D2 -1.04172 0.00024 -0.00017 -0.00194 -0.00212 -1.04384 D3 0.96955 0.00022 -0.00013 -0.00267 -0.00280 0.96675 D4 -1.05791 -0.00048 0.00022 -0.00188 -0.00165 -1.05957 D5 1.05408 0.00025 -0.00018 -0.00184 -0.00202 1.05206 D6 3.06535 0.00023 -0.00013 -0.00257 -0.00270 3.06265 D7 1.03024 -0.00049 0.00023 -0.00197 -0.00174 1.02850 D8 -3.14095 0.00025 -0.00018 -0.00193 -0.00211 3.14013 D9 -1.12968 0.00022 -0.00013 -0.00266 -0.00279 -1.13247 D10 2.57611 0.00262 0.00000 0.00000 0.00000 2.57611 D11 0.46989 0.00131 0.00070 0.00008 0.00078 0.47067 D12 -1.54504 0.00131 0.00071 -0.00001 0.00070 -1.54434 D13 0.46989 0.00131 0.00070 0.00007 0.00078 0.47067 D14 -1.63633 0.00000 0.00140 0.00015 0.00155 -1.63477 D15 2.63192 0.00000 0.00141 0.00007 0.00148 2.63340 D16 -1.54488 0.00130 0.00071 0.00021 0.00092 -1.54396 D17 2.63209 -0.00001 0.00141 0.00028 0.00169 2.63379 D18 0.61716 -0.00001 0.00142 0.00020 0.00162 0.61878 D19 3.12557 -0.00049 0.00022 -0.00042 -0.00020 3.12537 D20 -1.06099 -0.00051 0.00023 -0.00084 -0.00061 -1.06160 D21 1.02653 -0.00050 0.00023 -0.00066 -0.00043 1.02610 D22 -1.04571 0.00025 -0.00018 -0.00028 -0.00046 -1.04617 D23 1.05091 0.00023 -0.00017 -0.00070 -0.00087 1.05005 D24 3.13844 0.00024 -0.00017 -0.00052 -0.00069 3.13775 D25 0.96519 0.00026 -0.00015 -0.00036 -0.00051 0.96467 D26 3.06181 0.00025 -0.00014 -0.00078 -0.00092 3.06089 D27 -1.13385 0.00026 -0.00014 -0.00061 -0.00075 -1.13459 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003456 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-3.666143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578502 -0.634907 0.183829 2 6 0 0.349657 0.327169 0.933127 3 6 0 1.664737 -0.327857 1.403981 4 6 0 2.856767 0.635186 1.414800 5 1 0 3.769377 0.142082 1.769377 6 1 0 3.054138 1.021834 0.407647 7 1 0 2.670792 1.497417 2.067805 8 1 0 1.904951 -1.165782 0.733640 9 1 0 1.527303 -0.771740 2.398888 10 1 0 0.589757 1.165511 0.263348 11 1 0 -0.175708 0.770660 1.789361 12 1 0 -1.507459 -0.140340 -0.123075 13 1 0 -0.091015 -1.022532 -0.718971 14 1 0 -0.851986 -1.496700 0.805946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532488 0.000000 3 C 2.571998 1.542789 0.000000 4 C 3.863871 2.571474 1.532482 0.000000 5 H 4.692732 3.525344 2.187205 1.096236 0.000000 6 H 3.998871 2.841286 2.178252 1.096727 1.771959 7 H 4.319038 2.836308 2.187335 1.097472 1.769994 8 H 2.598396 2.165095 1.099626 2.147887 2.501868 9 H 3.059351 2.177822 1.098071 2.171484 2.501650 10 H 2.147710 1.099576 2.164896 2.597387 3.664084 11 H 2.171542 1.098102 2.177727 3.058521 3.994897 12 H 1.096243 2.187009 3.525606 4.691798 5.613033 13 H 1.096788 2.178374 2.841155 3.998803 4.738230 14 H 1.097501 2.187835 2.838616 4.320936 4.997080 6 7 8 9 10 6 H 0.000000 7 H 1.768971 0.000000 8 H 2.492502 3.075571 0.000000 9 H 3.084344 2.562471 1.752409 0.000000 10 H 2.472780 2.774335 2.717690 3.031908 0.000000 11 H 3.521949 2.950978 3.032078 2.377135 1.752300 12 H 4.737139 4.993995 3.664701 3.996092 2.500577 13 H 3.916719 4.663029 2.472747 3.521774 2.493177 14 H 4.664704 4.792390 2.777668 2.953651 3.075777 11 12 13 14 11 H 0.000000 12 H 2.502178 0.000000 13 H 3.084548 1.771911 0.000000 14 H 2.562300 1.769869 1.768978 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3898252 3.6279737 3.4708292 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0978340231 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.80D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000019 0.000014 0.000058 Rot= 1.000000 0.000018 0.000016 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455193531 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001279871 -0.000737239 0.002536486 2 6 0.001553621 0.001319722 -0.002452458 3 6 0.000366599 -0.001336391 -0.002887010 4 6 -0.000620488 0.000741357 0.002807710 5 1 -0.000002205 -0.000006142 -0.000005441 6 1 0.000003077 0.000001268 -0.000002708 7 1 0.000001210 -0.000006445 -0.000001377 8 1 -0.000011443 0.000011138 -0.000002663 9 1 -0.000001998 -0.000004117 0.000005496 10 1 0.000000671 0.000006256 0.000001672 11 1 -0.000005391 0.000002564 0.000000565 12 1 0.000000069 0.000003256 0.000001882 13 1 -0.000002524 0.000004296 -0.000002555 14 1 -0.000001326 0.000000475 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887010 RMS 0.000949422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002680587 RMS 0.000572858 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.85D-07 DEPred=-3.67D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.03D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00294 0.00305 0.01338 0.03678 0.04093 Eigenvalues --- 0.04241 0.04794 0.04982 0.05425 0.05483 Eigenvalues --- 0.07572 0.07722 0.09926 0.11922 0.12769 Eigenvalues --- 0.12892 0.14355 0.14790 0.15641 0.16384 Eigenvalues --- 0.21039 0.22539 0.28228 0.28906 0.30916 Eigenvalues --- 0.32974 0.33142 0.33416 0.33479 0.33606 Eigenvalues --- 0.33873 0.34110 0.34277 0.34432 0.34979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.67065686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04673 -0.04673 Iteration 1 RMS(Cart)= 0.00013087 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89598 0.00000 -0.00001 0.00001 0.00000 2.89598 R2 2.07160 0.00000 0.00000 -0.00001 0.00000 2.07159 R3 2.07263 0.00000 -0.00001 0.00000 0.00000 2.07263 R4 2.07398 0.00000 0.00000 0.00001 0.00001 2.07399 R5 2.91545 -0.00001 0.00000 -0.00003 -0.00003 2.91542 R6 2.07790 0.00000 0.00001 0.00001 0.00002 2.07792 R7 2.07511 0.00000 0.00000 0.00001 0.00001 2.07512 R8 2.89597 0.00000 0.00000 0.00001 0.00001 2.89598 R9 2.07799 -0.00001 -0.00001 -0.00002 -0.00003 2.07796 R10 2.07505 0.00001 0.00000 0.00002 0.00002 2.07508 R11 2.07159 0.00000 0.00000 -0.00001 -0.00001 2.07157 R12 2.07251 0.00001 0.00001 0.00001 0.00002 2.07254 R13 2.07392 0.00000 0.00000 -0.00002 -0.00002 2.07390 A1 1.94646 0.00000 0.00000 0.00001 0.00001 1.94648 A2 1.93386 0.00000 0.00001 0.00004 0.00004 1.93390 A3 1.94628 -0.00001 -0.00001 -0.00005 -0.00006 1.94622 A4 1.88141 0.00000 0.00000 0.00002 0.00002 1.88143 A5 1.87736 0.00000 0.00000 -0.00002 -0.00001 1.87735 A6 1.87531 0.00000 0.00000 0.00000 0.00000 1.87531 A7 1.98116 0.00000 -0.00001 -0.00004 -0.00004 1.98112 A8 1.88921 0.00108 -0.00003 0.00004 0.00001 1.88922 A9 1.92307 -0.00106 0.00002 -0.00004 -0.00003 1.92304 A10 1.90020 -0.00002 0.00001 0.00003 0.00003 1.90023 A11 1.91911 0.00005 0.00003 0.00003 0.00006 1.91917 A12 1.84575 -0.00001 -0.00002 -0.00001 -0.00003 1.84572 A13 1.98055 0.00002 0.00002 0.00006 0.00008 1.98063 A14 1.90042 -0.00004 0.00000 -0.00011 -0.00011 1.90031 A15 1.91927 0.00004 -0.00001 0.00001 0.00000 1.91927 A16 1.88941 0.00108 -0.00004 0.00004 0.00000 1.88940 A17 1.92302 -0.00107 0.00002 -0.00003 -0.00001 1.92302 A18 1.84590 -0.00001 0.00001 0.00003 0.00004 1.84593 A19 1.94675 0.00000 -0.00002 -0.00001 -0.00003 1.94672 A20 1.93376 0.00000 0.00001 -0.00003 -0.00002 1.93375 A21 1.94562 0.00000 0.00001 0.00002 0.00003 1.94565 A22 1.88157 0.00000 -0.00001 -0.00002 -0.00003 1.88153 A23 1.87760 0.00000 0.00001 0.00004 0.00006 1.87766 A24 1.87541 0.00000 -0.00001 -0.00001 -0.00001 1.87540 D1 3.12772 -0.00050 -0.00008 -0.00015 -0.00023 3.12749 D2 -1.04384 0.00023 -0.00010 -0.00011 -0.00021 -1.04404 D3 0.96675 0.00026 -0.00013 -0.00012 -0.00026 0.96650 D4 -1.05957 -0.00049 -0.00008 -0.00009 -0.00017 -1.05974 D5 1.05206 0.00024 -0.00009 -0.00005 -0.00015 1.05191 D6 3.06265 0.00026 -0.00013 -0.00007 -0.00020 3.06245 D7 1.02850 -0.00049 -0.00008 -0.00010 -0.00018 1.02832 D8 3.14013 0.00024 -0.00010 -0.00006 -0.00016 3.13997 D9 -1.13247 0.00026 -0.00013 -0.00007 -0.00021 -1.13267 D10 2.57611 0.00268 0.00000 0.00000 0.00000 2.57611 D11 0.47067 0.00132 0.00004 -0.00001 0.00003 0.47070 D12 -1.54434 0.00133 0.00003 0.00002 0.00005 -1.54429 D13 0.47067 0.00132 0.00004 -0.00004 -0.00001 0.47066 D14 -1.63477 -0.00004 0.00007 -0.00005 0.00002 -1.63476 D15 2.63340 -0.00003 0.00007 -0.00003 0.00004 2.63344 D16 -1.54396 0.00132 0.00004 -0.00006 -0.00002 -1.54398 D17 2.63379 -0.00004 0.00008 -0.00007 0.00001 2.63379 D18 0.61878 -0.00003 0.00008 -0.00005 0.00003 0.61881 D19 3.12537 -0.00049 -0.00001 0.00025 0.00024 3.12560 D20 -1.06160 -0.00049 -0.00003 0.00019 0.00017 -1.06143 D21 1.02610 -0.00049 -0.00002 0.00018 0.00016 1.02626 D22 -1.04617 0.00024 -0.00002 0.00017 0.00015 -1.04602 D23 1.05005 0.00023 -0.00004 0.00012 0.00008 1.05013 D24 3.13775 0.00023 -0.00003 0.00010 0.00007 3.13782 D25 0.96467 0.00026 -0.00002 0.00021 0.00018 0.96486 D26 3.06089 0.00026 -0.00004 0.00016 0.00012 3.06101 D27 -1.13459 0.00026 -0.00003 0.00014 0.00011 -1.13448 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-5.044853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5241 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.802 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5138 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7968 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5651 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4474 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5123 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2438 -DE/DX = 0.0011 ! ! A9 A(1,2,11) 110.1835 -DE/DX = -0.0011 ! ! A10 A(3,2,10) 108.8734 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.957 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.7539 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.477 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.886 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.9662 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.2549 -DE/DX = 0.0011 ! ! A17 A(4,3,9) 110.1812 -DE/DX = -0.0011 ! ! A18 A(8,3,9) 105.762 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5405 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7964 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4759 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8059 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5787 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4533 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.2052 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -59.8074 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.391 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -60.7089 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 60.2786 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.4769 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 58.9287 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) 179.9161 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.8855 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 147.6002 -DE/DX = 0.0027 ! ! D11 D(1,2,3,8) 26.9673 -DE/DX = 0.0013 ! ! D12 D(1,2,3,9) -88.4841 -DE/DX = 0.0013 ! ! D13 D(10,2,3,4) 26.9672 -DE/DX = 0.0013 ! ! D14 D(10,2,3,8) -93.6657 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 150.8829 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -88.4623 -DE/DX = 0.0013 ! ! D17 D(11,2,3,8) 150.9048 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 35.4534 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0703 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.825 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.7912 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -59.9413 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.1634 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.7796 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.2717 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 175.3764 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -65.0074 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00909591 RMS(Int)= 0.00636988 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00636978 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00636978 Iteration 1 RMS(Cart)= 0.00597444 RMS(Int)= 0.00419006 Iteration 2 RMS(Cart)= 0.00392635 RMS(Int)= 0.00463768 Iteration 3 RMS(Cart)= 0.00258114 RMS(Int)= 0.00533077 Iteration 4 RMS(Cart)= 0.00169715 RMS(Int)= 0.00590139 Iteration 5 RMS(Cart)= 0.00111605 RMS(Int)= 0.00631262 Iteration 6 RMS(Cart)= 0.00073398 RMS(Int)= 0.00659561 Iteration 7 RMS(Cart)= 0.00048274 RMS(Int)= 0.00678645 Iteration 8 RMS(Cart)= 0.00031751 RMS(Int)= 0.00691383 Iteration 9 RMS(Cart)= 0.00020884 RMS(Int)= 0.00699837 Iteration 10 RMS(Cart)= 0.00013736 RMS(Int)= 0.00705430 Iteration 11 RMS(Cart)= 0.00009035 RMS(Int)= 0.00709122 Iteration 12 RMS(Cart)= 0.00005943 RMS(Int)= 0.00711556 Iteration 13 RMS(Cart)= 0.00003909 RMS(Int)= 0.00713159 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00714215 Iteration 15 RMS(Cart)= 0.00001691 RMS(Int)= 0.00714910 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00715367 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00715668 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715866 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00715996 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00716081 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716138 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589736 -0.639090 0.194129 2 6 0 0.360549 0.329754 0.906159 3 6 0 1.673360 -0.330302 1.376275 4 6 0 2.858963 0.639308 1.429984 5 1 0 3.767142 0.144807 1.793867 6 1 0 3.074593 1.046250 0.434587 7 1 0 2.654303 1.487847 2.095252 8 1 0 1.909853 -1.168313 0.704748 9 1 0 1.535539 -0.774874 2.370834 10 1 0 0.604195 1.168181 0.237754 11 1 0 -0.164409 0.773993 1.762262 12 1 0 -1.521430 -0.143442 -0.102573 13 1 0 -0.123887 -1.046855 -0.711261 14 1 0 -0.856224 -1.487265 0.837690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532542 0.000000 3 C 2.571851 1.542775 0.000000 4 C 3.880098 2.571437 1.532541 0.000000 5 H 4.707020 3.525210 2.187244 1.096235 0.000000 6 H 4.040482 2.846363 2.178331 1.096775 1.771967 7 H 4.319944 2.831330 2.187429 1.097491 1.770028 8 H 2.605523 2.164512 1.099609 2.166626 2.521901 9 H 3.045205 2.178549 1.098083 2.153267 2.481683 10 H 2.166473 1.099586 2.164439 2.604822 3.670560 11 H 2.153310 1.098108 2.178496 3.044556 3.981704 12 H 1.096245 2.187076 3.525420 4.706301 5.625705 13 H 1.096822 2.178481 2.846287 4.040479 4.778685 14 H 1.097536 2.187871 2.833272 4.321543 4.995342 6 7 8 9 10 6 H 0.000000 7 H 1.769028 0.000000 8 H 2.516723 3.089157 0.000000 9 H 3.071519 2.539190 1.752355 0.000000 10 H 2.481225 2.784857 2.716989 3.031979 0.000000 11 H 3.511122 2.926706 3.032070 2.378901 1.752216 12 H 4.777796 4.992824 3.670943 3.982651 2.520805 13 H 3.990530 4.692502 2.481115 3.510979 2.517363 14 H 4.693880 4.770383 2.787577 2.928918 3.089359 11 12 13 14 11 H 0.000000 12 H 2.482096 0.000000 13 H 3.071717 1.771943 0.000000 14 H 2.539041 1.769873 1.769047 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7714690 3.6168349 3.4467829 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0528200144 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.80D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002934 -0.000228 -0.008138 Rot= 1.000000 0.000020 0.000006 -0.000043 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455465318 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165797 0.000002529 -0.000000473 2 6 -0.000033401 0.000262772 0.000875267 3 6 -0.000544316 -0.000263229 0.000713085 4 6 -0.000140470 -0.000011128 -0.000134372 5 1 -0.000026017 -0.000010924 -0.000052755 6 1 0.000360028 0.000302241 0.000010415 7 1 -0.000339523 -0.000304329 -0.000014739 8 1 0.001666249 0.001118007 -0.000350340 9 1 -0.001585195 -0.001248202 -0.000386002 10 1 -0.001063161 -0.001126584 -0.001327088 11 1 0.001471809 0.001249841 0.000715994 12 1 0.000055167 0.000009814 -0.000025998 13 1 -0.000294375 -0.000303039 -0.000232500 14 1 0.000307409 0.000322229 0.000209506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666249 RMS 0.000680644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212199 RMS 0.000571312 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00305 0.01335 0.03683 0.04093 Eigenvalues --- 0.04229 0.04794 0.04981 0.05423 0.05483 Eigenvalues --- 0.07570 0.07713 0.09927 0.11921 0.12768 Eigenvalues --- 0.12891 0.14363 0.14804 0.15640 0.16381 Eigenvalues --- 0.21059 0.22586 0.28226 0.28914 0.30902 Eigenvalues --- 0.32973 0.33140 0.33416 0.33481 0.33606 Eigenvalues --- 0.33874 0.34110 0.34279 0.34435 0.34978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27318766D-04 EMin= 2.93732636D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01577047 RMS(Int)= 0.00023368 Iteration 2 RMS(Cart)= 0.00022108 RMS(Int)= 0.00006818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006818 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89609 -0.00014 0.00000 -0.00012 -0.00012 2.89596 R2 2.07160 -0.00004 0.00000 -0.00018 -0.00018 2.07143 R3 2.07269 0.00018 0.00000 -0.00002 -0.00002 2.07267 R4 2.07404 -0.00020 0.00000 0.00005 0.00005 2.07409 R5 2.91542 -0.00041 0.00000 -0.00329 -0.00329 2.91213 R6 2.07792 -0.00029 0.00000 0.00027 0.00027 2.07819 R7 2.07512 0.00036 0.00000 0.00046 0.00046 2.07558 R8 2.89608 -0.00013 0.00000 -0.00022 -0.00022 2.89586 R9 2.07796 -0.00028 0.00000 -0.00008 -0.00008 2.07788 R10 2.07508 0.00035 0.00000 0.00052 0.00052 2.07560 R11 2.07158 -0.00004 0.00000 -0.00020 -0.00020 2.07138 R12 2.07260 0.00017 0.00000 0.00002 0.00002 2.07262 R13 2.07396 -0.00018 0.00000 -0.00020 -0.00020 2.07375 A1 1.94649 -0.00001 0.00000 0.00014 0.00014 1.94662 A2 1.93391 0.00078 0.00000 0.00063 0.00063 1.93454 A3 1.94623 -0.00078 0.00000 -0.00073 -0.00073 1.94550 A4 1.88141 -0.00027 0.00000 0.00015 0.00015 1.88157 A5 1.87732 0.00028 0.00000 -0.00021 -0.00021 1.87712 A6 1.87533 0.00000 0.00000 0.00001 0.00001 1.87535 A7 1.98095 -0.00024 0.00000 -0.00074 -0.00087 1.98008 A8 1.91453 -0.00085 0.00000 -0.02338 -0.02336 1.89117 A9 1.89815 0.00103 0.00000 0.02498 0.02502 1.92317 A10 1.89959 0.00108 0.00000 0.00047 0.00031 1.89990 A11 1.92017 -0.00102 0.00000 -0.00205 -0.00219 1.91799 A12 1.84561 0.00000 0.00000 0.00060 0.00077 1.84638 A13 1.98046 -0.00023 0.00000 0.00054 0.00040 1.98085 A14 1.89967 0.00107 0.00000 -0.00124 -0.00139 1.89827 A15 1.92027 -0.00101 0.00000 -0.00200 -0.00217 1.91811 A16 1.91472 -0.00085 0.00000 -0.02346 -0.02344 1.89128 A17 1.89811 0.00102 0.00000 0.02509 0.02512 1.92324 A18 1.84582 0.00000 0.00000 0.00089 0.00105 1.84687 A19 1.94673 -0.00002 0.00000 -0.00011 -0.00011 1.94663 A20 1.93375 0.00077 0.00000 -0.00027 -0.00027 1.93348 A21 1.94566 -0.00074 0.00000 0.00029 0.00029 1.94595 A22 1.88152 -0.00026 0.00000 -0.00032 -0.00032 1.88121 A23 1.87763 0.00026 0.00000 0.00045 0.00045 1.87808 A24 1.87542 -0.00001 0.00000 -0.00005 -0.00005 1.87537 D1 3.11587 -0.00055 0.00000 0.00686 0.00686 3.12273 D2 -1.03836 0.00005 0.00000 -0.01027 -0.01017 -1.04853 D3 0.97243 0.00016 0.00000 -0.00838 -0.00848 0.96396 D4 -1.07137 -0.00037 0.00000 0.00757 0.00757 -1.06380 D5 1.05759 0.00023 0.00000 -0.00955 -0.00946 1.04813 D6 3.06838 0.00034 0.00000 -0.00767 -0.00776 3.06062 D7 1.01672 -0.00037 0.00000 0.00753 0.00753 1.02425 D8 -3.13751 0.00024 0.00000 -0.00959 -0.00950 3.13618 D9 -1.12671 0.00034 0.00000 -0.00771 -0.00781 -1.13452 D10 2.63893 0.00028 0.00000 0.00000 0.00001 2.63894 D11 0.50173 0.00075 0.00000 0.03069 0.03070 0.53243 D12 -1.51332 0.00070 0.00000 0.03144 0.03142 -1.48190 D13 0.50169 0.00075 0.00000 0.03022 0.03024 0.53193 D14 -1.63551 0.00121 0.00000 0.06091 0.06094 -1.57458 D15 2.63263 0.00116 0.00000 0.06166 0.06165 2.69428 D16 -1.51300 0.00069 0.00000 0.03036 0.03035 -1.48265 D17 2.63298 0.00116 0.00000 0.06106 0.06105 2.69403 D18 0.61794 0.00111 0.00000 0.06180 0.06176 0.67970 D19 3.11399 -0.00054 0.00000 0.01331 0.01332 3.12731 D20 -1.07305 -0.00037 0.00000 0.01266 0.01267 -1.06038 D21 1.01467 -0.00036 0.00000 0.01261 0.01262 1.02729 D22 -1.04034 0.00006 0.00000 -0.00517 -0.00508 -1.04543 D23 1.05580 0.00024 0.00000 -0.00583 -0.00573 1.05007 D24 -3.13966 0.00025 0.00000 -0.00587 -0.00578 3.13774 D25 0.97079 0.00016 0.00000 -0.00293 -0.00303 0.96776 D26 3.06693 0.00034 0.00000 -0.00358 -0.00368 3.06325 D27 -1.12853 0.00035 0.00000 -0.00363 -0.00373 -1.13226 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.051107 0.001800 NO RMS Displacement 0.015789 0.001200 NO Predicted change in Energy=-2.183021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589463 -0.640692 0.198629 2 6 0 0.359488 0.329842 0.909995 3 6 0 1.670653 -0.328923 1.380800 4 6 0 2.856416 0.640315 1.434361 5 1 0 3.767354 0.142532 1.786360 6 1 0 3.064346 1.056057 0.440951 7 1 0 2.656914 1.482878 2.108555 8 1 0 1.922959 -1.147140 0.690934 9 1 0 1.521226 -0.799770 2.361802 10 1 0 0.601920 1.148070 0.216354 11 1 0 -0.148931 0.801038 1.761965 12 1 0 -1.518467 -0.144709 -0.105509 13 1 0 -0.120366 -1.055479 -0.701867 14 1 0 -0.861240 -1.484019 0.846375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532476 0.000000 3 C 2.569602 1.541033 0.000000 4 C 3.878414 2.570214 1.532424 0.000000 5 H 4.702784 3.523727 2.186985 1.096129 0.000000 6 H 4.035839 2.839656 2.178041 1.096786 1.771686 7 H 4.323925 2.836230 2.187455 1.097384 1.770145 8 H 2.609812 2.161921 1.099569 2.149190 2.502999 9 H 3.026488 2.175638 1.098358 2.171802 2.502830 10 H 2.149273 1.099731 2.163246 2.612299 3.673689 11 H 2.171790 1.098349 2.175543 3.027419 3.971337 12 H 1.096151 2.187044 3.523285 4.703941 5.621528 13 H 1.096811 2.178870 2.841327 4.037378 4.768739 14 H 1.097560 2.187308 2.833786 4.321978 4.995311 6 7 8 9 10 6 H 0.000000 7 H 1.768920 0.000000 8 H 2.493859 3.076578 0.000000 9 H 3.084636 2.562109 1.753241 0.000000 10 H 2.474359 2.813453 2.690419 3.040090 0.000000 11 H 3.483571 2.908229 3.038952 2.389940 1.753033 12 H 4.768924 4.998492 3.671866 3.969440 2.504180 13 H 3.988360 4.696276 2.474566 3.485151 2.494085 14 H 4.693249 4.772105 2.808811 2.905316 3.076631 11 12 13 14 11 H 0.000000 12 H 2.501505 0.000000 13 H 3.085116 1.771957 0.000000 14 H 2.562650 1.769683 1.769066 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7759886 3.6210114 3.4510341 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0999694814 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001315 -0.000902 0.004384 Rot= 1.000000 0.000156 0.000100 -0.000141 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455684290 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001218859 -0.000661568 0.002610647 2 6 0.001358575 0.001306562 -0.002377286 3 6 0.000399419 -0.001213267 -0.002722985 4 6 -0.000725396 0.000612086 0.002501814 5 1 0.000018479 -0.000010754 0.000061462 6 1 0.000013995 0.000004489 0.000032478 7 1 0.000000048 0.000026871 0.000053858 8 1 0.000175170 -0.000069523 0.000009950 9 1 -0.000018192 -0.000018816 -0.000085094 10 1 -0.000024538 -0.000070144 -0.000003055 11 1 0.000026374 0.000024206 -0.000032572 12 1 -0.000011234 0.000036364 -0.000035316 13 1 -0.000001176 0.000022180 0.000016382 14 1 0.000007334 0.000011314 -0.000030282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722985 RMS 0.000902567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597022 RMS 0.000556989 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.18D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.4965D-01 Trust test= 1.00D+00 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00305 0.01354 0.03683 0.04094 Eigenvalues --- 0.04239 0.04796 0.04980 0.05426 0.05483 Eigenvalues --- 0.07587 0.07720 0.09764 0.11930 0.12769 Eigenvalues --- 0.12892 0.14361 0.14806 0.15587 0.16392 Eigenvalues --- 0.21038 0.22501 0.28245 0.28907 0.30911 Eigenvalues --- 0.32986 0.33164 0.33424 0.33477 0.33605 Eigenvalues --- 0.33869 0.34110 0.34278 0.34431 0.34978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.39720457D-07 EMin= 2.94319282D-03 Quartic linear search produced a step of 0.02358. Iteration 1 RMS(Cart)= 0.00108428 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 -0.00005 0.00000 -0.00011 -0.00011 2.89585 R2 2.07143 0.00003 0.00000 0.00009 0.00009 2.07152 R3 2.07267 -0.00002 0.00000 -0.00005 -0.00005 2.07262 R4 2.07409 -0.00003 0.00000 -0.00007 -0.00007 2.07402 R5 2.91213 0.00011 -0.00008 0.00034 0.00026 2.91239 R6 2.07819 -0.00006 0.00001 -0.00020 -0.00019 2.07800 R7 2.07558 -0.00003 0.00001 -0.00011 -0.00010 2.07548 R8 2.89586 -0.00004 -0.00001 -0.00006 -0.00007 2.89580 R9 2.07788 0.00009 0.00000 0.00030 0.00029 2.07818 R10 2.07560 -0.00007 0.00001 -0.00023 -0.00022 2.07537 R11 2.07138 0.00004 0.00000 0.00014 0.00013 2.07152 R12 2.07262 -0.00002 0.00000 -0.00012 -0.00012 2.07251 R13 2.07375 0.00006 0.00000 0.00021 0.00020 2.07396 A1 1.94662 -0.00001 0.00000 -0.00014 -0.00013 1.94649 A2 1.93454 -0.00003 0.00001 -0.00044 -0.00042 1.93412 A3 1.94550 0.00003 -0.00002 0.00058 0.00057 1.94606 A4 1.88157 0.00000 0.00000 -0.00018 -0.00018 1.88139 A5 1.87712 0.00001 0.00000 0.00022 0.00022 1.87734 A6 1.87535 0.00000 0.00000 -0.00005 -0.00005 1.87529 A7 1.98008 0.00003 -0.00002 0.00031 0.00028 1.98036 A8 1.89117 0.00102 -0.00055 -0.00020 -0.00075 1.89042 A9 1.92317 -0.00104 0.00059 -0.00004 0.00055 1.92372 A10 1.89990 -0.00003 0.00001 -0.00039 -0.00039 1.89951 A11 1.91799 0.00004 -0.00005 0.00024 0.00018 1.91817 A12 1.84638 0.00000 0.00002 0.00006 0.00008 1.84646 A13 1.98085 -0.00014 0.00001 -0.00065 -0.00064 1.98021 A14 1.89827 0.00015 -0.00003 0.00136 0.00133 1.89960 A15 1.91811 0.00004 -0.00005 0.00006 0.00001 1.91811 A16 1.89128 0.00099 -0.00055 -0.00035 -0.00091 1.89038 A17 1.92324 -0.00095 0.00059 -0.00003 0.00057 1.92380 A18 1.84687 -0.00005 0.00002 -0.00036 -0.00033 1.84655 A19 1.94663 -0.00001 0.00000 -0.00003 -0.00004 1.94659 A20 1.93348 0.00005 -0.00001 0.00038 0.00037 1.93385 A21 1.94595 -0.00002 0.00001 -0.00011 -0.00010 1.94585 A22 1.88121 0.00000 -0.00001 0.00025 0.00024 1.88145 A23 1.87808 -0.00002 0.00001 -0.00053 -0.00052 1.87756 A24 1.87537 -0.00001 0.00000 0.00003 0.00003 1.87540 D1 3.12273 -0.00045 0.00016 0.00175 0.00191 3.12464 D2 -1.04853 0.00025 -0.00024 0.00131 0.00107 -1.04746 D3 0.96396 0.00026 -0.00020 0.00124 0.00104 0.96499 D4 -1.06380 -0.00048 0.00018 0.00113 0.00131 -1.06249 D5 1.04813 0.00023 -0.00022 0.00069 0.00047 1.04860 D6 3.06062 0.00024 -0.00018 0.00062 0.00044 3.06106 D7 1.02425 -0.00048 0.00018 0.00115 0.00133 1.02558 D8 3.13618 0.00023 -0.00022 0.00071 0.00049 3.13667 D9 -1.13452 0.00023 -0.00018 0.00065 0.00046 -1.13406 D10 2.63894 0.00260 0.00000 0.00000 0.00000 2.63894 D11 0.53243 0.00132 0.00072 -0.00009 0.00063 0.53307 D12 -1.48190 0.00128 0.00074 -0.00046 0.00028 -1.48162 D13 0.53193 0.00129 0.00071 0.00033 0.00104 0.53298 D14 -1.57458 0.00002 0.00144 0.00024 0.00168 -1.57290 D15 2.69428 -0.00002 0.00145 -0.00013 0.00132 2.69560 D16 -1.48265 0.00129 0.00072 0.00035 0.00107 -1.48158 D17 2.69403 0.00002 0.00144 0.00026 0.00170 2.69573 D18 0.67970 -0.00002 0.00146 -0.00011 0.00135 0.68105 D19 3.12731 -0.00056 0.00031 -0.00256 -0.00225 3.12506 D20 -1.06038 -0.00053 0.00030 -0.00201 -0.00171 -1.06209 D21 1.02729 -0.00051 0.00030 -0.00179 -0.00149 1.02581 D22 -1.04543 0.00025 -0.00012 -0.00150 -0.00162 -1.04705 D23 1.05007 0.00028 -0.00014 -0.00095 -0.00108 1.04898 D24 3.13774 0.00029 -0.00014 -0.00073 -0.00086 3.13688 D25 0.96776 0.00022 -0.00007 -0.00215 -0.00222 0.96554 D26 3.06325 0.00025 -0.00009 -0.00159 -0.00168 3.06157 D27 -1.13226 0.00027 -0.00009 -0.00137 -0.00146 -1.13372 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-5.748022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589861 -0.640443 0.198961 2 6 0 0.359487 0.329436 0.910558 3 6 0 1.670976 -0.329525 1.380641 4 6 0 2.856066 0.640492 1.434011 5 1 0 3.767011 0.143684 1.787586 6 1 0 3.064642 1.055617 0.440549 7 1 0 2.655580 1.483490 2.107544 8 1 0 1.924706 -1.147346 0.690581 9 1 0 1.521849 -0.801092 2.361212 10 1 0 0.601974 1.147193 0.216540 11 1 0 -0.148275 0.801124 1.762578 12 1 0 -1.518085 -0.143500 -0.106164 13 1 0 -0.120316 -1.055486 -0.701150 14 1 0 -0.862942 -1.483644 0.846257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532416 0.000000 3 C 2.569907 1.541172 0.000000 4 C 3.878216 2.569759 1.532390 0.000000 5 H 4.703288 3.523478 2.186982 1.096200 0.000000 6 H 4.036134 2.840089 2.178232 1.096722 1.771850 7 H 4.322808 2.834900 2.187431 1.097491 1.769952 8 H 2.611836 2.163142 1.099724 2.148601 2.502851 9 H 3.026624 2.175678 1.098241 2.172096 2.502479 10 H 2.148586 1.099630 2.163006 2.611496 3.673237 11 H 2.172098 1.098294 2.175757 3.026520 3.970178 12 H 1.096199 2.186931 3.523536 4.703188 5.621476 13 H 1.096783 2.178491 2.840705 4.036596 4.768975 14 H 1.097522 2.187631 2.835189 4.323012 4.997075 6 7 8 9 10 6 H 0.000000 7 H 1.768977 0.000000 8 H 2.492994 3.076241 0.000000 9 H 3.084886 2.563007 1.753053 0.000000 10 H 2.474530 2.811812 2.690584 3.040000 0.000000 11 H 3.483585 2.906240 3.040224 2.390559 1.752961 12 H 4.768455 4.996706 3.673597 3.970084 2.502933 13 H 3.988006 4.694759 2.475372 3.484176 2.493121 14 H 4.694503 4.772287 2.812172 2.906577 3.076333 11 12 13 14 11 H 0.000000 12 H 2.502177 0.000000 13 H 3.085083 1.771859 0.000000 14 H 2.563310 1.769832 1.768978 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7724761 3.6212777 3.4511648 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0998078539 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000381 -0.000012 0.000399 Rot= 1.000000 -0.000061 -0.000072 -0.000018 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455684880 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248605 -0.000653835 0.002572997 2 6 0.001475366 0.001166376 -0.002487783 3 6 0.000427023 -0.001193405 -0.002852061 4 6 -0.000665026 0.000655775 0.002758670 5 1 0.000001241 -0.000003577 0.000003680 6 1 0.000001874 -0.000004749 -0.000000352 7 1 0.000003303 0.000000047 0.000002409 8 1 -0.000002719 0.000000555 0.000010649 9 1 0.000000045 -0.000001405 0.000004682 10 1 -0.000003336 0.000012203 -0.000008499 11 1 0.000017198 -0.000000167 0.000002954 12 1 -0.000002775 0.000008477 -0.000005276 13 1 -0.000005116 0.000003018 -0.000002251 14 1 0.000001526 0.000010687 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852061 RMS 0.000932960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656927 RMS 0.000567887 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.90D-07 DEPred=-5.75D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.27D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00304 0.01396 0.03683 0.04094 Eigenvalues --- 0.04255 0.04796 0.04985 0.05346 0.05482 Eigenvalues --- 0.07607 0.07686 0.09470 0.12132 0.12778 Eigenvalues --- 0.12903 0.14304 0.14709 0.15500 0.16620 Eigenvalues --- 0.20696 0.22355 0.28165 0.28920 0.30892 Eigenvalues --- 0.33024 0.33151 0.33448 0.33472 0.33595 Eigenvalues --- 0.33965 0.34135 0.34275 0.34478 0.34971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.58445002D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02633 -0.02633 Iteration 1 RMS(Cart)= 0.00015709 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89585 -0.00001 0.00000 -0.00003 -0.00004 2.89581 R2 2.07152 0.00001 0.00000 0.00001 0.00002 2.07153 R3 2.07262 0.00000 0.00000 0.00001 0.00000 2.07262 R4 2.07402 -0.00001 0.00000 -0.00002 -0.00002 2.07399 R5 2.91239 0.00000 0.00001 0.00001 0.00001 2.91241 R6 2.07800 0.00001 -0.00001 0.00004 0.00003 2.07803 R7 2.07548 -0.00001 0.00000 -0.00001 -0.00001 2.07546 R8 2.89580 0.00000 0.00000 0.00002 0.00002 2.89582 R9 2.07818 -0.00001 0.00001 -0.00003 -0.00002 2.07816 R10 2.07537 0.00000 -0.00001 0.00001 0.00001 2.07538 R11 2.07152 0.00000 0.00000 0.00000 0.00001 2.07152 R12 2.07251 0.00000 0.00000 0.00000 -0.00001 2.07250 R13 2.07396 0.00000 0.00001 0.00001 0.00001 2.07397 A1 1.94649 0.00000 0.00000 -0.00001 -0.00001 1.94648 A2 1.93412 0.00000 -0.00001 0.00002 0.00001 1.93412 A3 1.94606 -0.00001 0.00001 -0.00001 0.00000 1.94607 A4 1.88139 0.00000 0.00000 -0.00004 -0.00005 1.88134 A5 1.87734 0.00000 0.00001 0.00003 0.00003 1.87737 A6 1.87529 0.00000 0.00000 0.00002 0.00002 1.87531 A7 1.98036 0.00002 0.00001 0.00010 0.00010 1.98046 A8 1.89042 0.00106 -0.00002 0.00000 -0.00002 1.89039 A9 1.92372 -0.00105 0.00001 0.00003 0.00005 1.92376 A10 1.89951 -0.00002 -0.00001 0.00008 0.00007 1.89958 A11 1.91817 0.00003 0.00000 -0.00018 -0.00018 1.91799 A12 1.84646 -0.00001 0.00000 -0.00003 -0.00002 1.84643 A13 1.98021 -0.00002 -0.00002 -0.00010 -0.00012 1.98009 A14 1.89960 -0.00001 0.00003 0.00006 0.00010 1.89970 A15 1.91811 0.00005 0.00000 0.00000 0.00000 1.91812 A16 1.89038 0.00108 -0.00002 0.00007 0.00004 1.89042 A17 1.92380 -0.00105 0.00001 -0.00003 -0.00001 1.92379 A18 1.84655 -0.00002 -0.00001 0.00000 0.00000 1.84654 A19 1.94659 0.00000 0.00000 0.00004 0.00004 1.94663 A20 1.93385 0.00000 0.00001 0.00001 0.00002 1.93387 A21 1.94585 0.00000 0.00000 -0.00004 -0.00004 1.94581 A22 1.88145 0.00000 0.00001 0.00002 0.00002 1.88147 A23 1.87756 0.00000 -0.00001 -0.00003 -0.00004 1.87752 A24 1.87540 0.00000 0.00000 0.00000 0.00000 1.87541 D1 3.12464 -0.00050 0.00005 -0.00005 0.00000 3.12464 D2 -1.04746 0.00024 0.00003 0.00011 0.00014 -1.04732 D3 0.96499 0.00026 0.00003 0.00010 0.00012 0.96512 D4 -1.06249 -0.00050 0.00003 -0.00010 -0.00006 -1.06255 D5 1.04860 0.00024 0.00001 0.00006 0.00008 1.04867 D6 3.06106 0.00026 0.00001 0.00005 0.00006 3.06111 D7 1.02558 -0.00050 0.00004 -0.00007 -0.00004 1.02555 D8 3.13667 0.00024 0.00001 0.00009 0.00011 3.13677 D9 -1.13406 0.00026 0.00001 0.00008 0.00009 -1.13397 D10 2.63894 0.00266 0.00000 0.00000 0.00000 2.63894 D11 0.53307 0.00131 0.00002 -0.00006 -0.00004 0.53302 D12 -1.48162 0.00131 0.00001 -0.00010 -0.00010 -1.48172 D13 0.53298 0.00131 0.00003 -0.00011 -0.00009 0.53289 D14 -1.57290 -0.00004 0.00004 -0.00018 -0.00013 -1.57303 D15 2.69560 -0.00004 0.00003 -0.00022 -0.00018 2.69542 D16 -1.48158 0.00132 0.00003 -0.00003 0.00000 -1.48158 D17 2.69573 -0.00003 0.00004 -0.00009 -0.00005 2.69568 D18 0.68105 -0.00003 0.00004 -0.00013 -0.00010 0.68095 D19 3.12506 -0.00049 -0.00006 -0.00019 -0.00025 3.12482 D20 -1.06209 -0.00049 -0.00005 -0.00013 -0.00018 -1.06227 D21 1.02581 -0.00049 -0.00004 -0.00015 -0.00019 1.02562 D22 -1.04705 0.00023 -0.00004 -0.00013 -0.00017 -1.04722 D23 1.04898 0.00024 -0.00003 -0.00007 -0.00010 1.04888 D24 3.13688 0.00024 -0.00002 -0.00009 -0.00011 3.13677 D25 0.96554 0.00026 -0.00006 -0.00010 -0.00016 0.96538 D26 3.06157 0.00026 -0.00004 -0.00004 -0.00009 3.06148 D27 -1.13372 0.00026 -0.00004 -0.00006 -0.00010 -1.13381 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-8.696874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5412 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5256 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8167 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.5013 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7957 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5634 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4463 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4663 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.313 -DE/DX = 0.0011 ! ! A9 A(1,2,11) 110.221 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.8338 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.9029 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7941 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4577 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.839 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.8998 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 108.3106 -DE/DX = 0.0011 ! ! A17 A(4,3,9) 110.2258 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.7992 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5315 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8016 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.489 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7992 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5762 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4528 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.0284 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -60.0153 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.2901 -DE/DX = 0.0003 ! ! D4 D(13,1,2,3) -60.8762 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 60.0801 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.3855 -DE/DX = 0.0003 ! ! D7 D(14,1,2,3) 58.7616 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) 179.7179 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.9767 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 151.2002 -DE/DX = 0.0027 ! ! D11 D(1,2,3,8) 30.5424 -DE/DX = 0.0013 ! ! D12 D(1,2,3,9) -84.8906 -DE/DX = 0.0013 ! ! D13 D(10,2,3,4) 30.5373 -DE/DX = 0.0013 ! ! D14 D(10,2,3,8) -90.1205 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 154.4466 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -84.8882 -DE/DX = 0.0013 ! ! D17 D(11,2,3,8) 154.454 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 39.0211 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.053 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.8533 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.7743 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -59.9913 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.1023 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.73 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.3214 -DE/DX = 0.0003 ! ! D26 D(9,3,4,6) 175.4151 -DE/DX = 0.0003 ! ! D27 D(9,3,4,7) -64.9573 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00907472 RMS(Int)= 0.00637028 Iteration 2 RMS(Cart)= 0.00006409 RMS(Int)= 0.00637018 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637018 Iteration 1 RMS(Cart)= 0.00596211 RMS(Int)= 0.00419086 Iteration 2 RMS(Cart)= 0.00391913 RMS(Int)= 0.00463852 Iteration 3 RMS(Cart)= 0.00257689 RMS(Int)= 0.00533177 Iteration 4 RMS(Cart)= 0.00169464 RMS(Int)= 0.00590262 Iteration 5 RMS(Cart)= 0.00111458 RMS(Int)= 0.00631407 Iteration 6 RMS(Cart)= 0.00073312 RMS(Int)= 0.00659725 Iteration 7 RMS(Cart)= 0.00048224 RMS(Int)= 0.00678825 Iteration 8 RMS(Cart)= 0.00031722 RMS(Int)= 0.00691575 Iteration 9 RMS(Cart)= 0.00020868 RMS(Int)= 0.00700039 Iteration 10 RMS(Cart)= 0.00013728 RMS(Int)= 0.00705638 Iteration 11 RMS(Cart)= 0.00009031 RMS(Int)= 0.00709335 Iteration 12 RMS(Cart)= 0.00005941 RMS(Int)= 0.00711773 Iteration 13 RMS(Cart)= 0.00003908 RMS(Int)= 0.00713379 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00714437 Iteration 15 RMS(Cart)= 0.00001691 RMS(Int)= 0.00715133 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00715591 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00715892 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00716091 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716221 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00716307 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716364 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600475 -0.644068 0.209620 2 6 0 0.370418 0.331568 0.883351 3 6 0 1.679910 -0.331865 1.352734 4 6 0 2.857406 0.644182 1.448942 5 1 0 3.763978 0.146426 1.812312 6 1 0 3.083999 1.079090 0.467932 7 1 0 2.637459 1.473212 2.133704 8 1 0 1.930443 -1.149853 0.661723 9 1 0 1.530550 -0.803905 2.333045 10 1 0 0.616027 1.149527 0.190644 11 1 0 -0.136810 0.803760 1.735402 12 1 0 -1.531328 -0.145853 -0.085296 13 1 0 -0.152816 -1.078986 -0.692303 14 1 0 -0.865952 -1.473235 0.877898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532453 0.000000 3 C 2.569890 1.541180 0.000000 4 C 3.892615 2.569578 1.532456 0.000000 5 H 4.716138 3.523280 2.187079 1.096208 0.000000 6 H 4.075702 2.845151 2.178333 1.096754 1.771889 7 H 4.320786 2.829524 2.187491 1.097527 1.769943 8 H 2.620260 2.162732 1.099713 2.167380 2.523103 9 H 3.012598 2.176424 1.098244 2.153867 2.482437 10 H 2.167307 1.099647 2.162596 2.619631 3.680437 11 H 2.153881 1.098287 2.176362 3.012118 3.956533 12 H 1.096212 2.186971 3.523433 4.715827 5.632638 13 H 1.096821 2.178560 2.845918 4.076233 4.807911 14 H 1.097538 2.187683 2.830125 4.321220 4.993264 6 7 8 9 10 6 H 0.000000 7 H 1.769047 0.000000 8 H 2.517227 3.089833 0.000000 9 H 3.072055 2.539733 1.752972 0.000000 10 H 2.484499 2.822489 2.690122 3.040087 0.000000 11 H 3.472160 2.881558 3.040218 2.392040 1.752882 12 H 4.807056 4.992406 3.681021 3.956830 2.522952 13 H 4.059607 4.720769 2.485634 3.473056 2.517337 14 H 4.720651 4.746840 2.823319 2.882478 3.089897 11 12 13 14 11 H 0.000000 12 H 2.482214 0.000000 13 H 3.072253 1.771860 0.000000 14 H 2.540014 1.769861 1.769046 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1250256 3.6113734 3.4299579 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0595229374 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002934 -0.000223 -0.008195 Rot= 1.000000 0.000008 -0.000003 -0.000038 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455950978 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156795 -0.000019163 -0.000049702 2 6 -0.000069354 0.000219568 0.000911372 3 6 -0.000541775 -0.000220096 0.000755212 4 6 -0.000118341 -0.000004498 -0.000163621 5 1 -0.000021494 -0.000012209 -0.000063142 6 1 0.000364142 0.000303422 0.000013485 7 1 -0.000344358 -0.000317062 -0.000037873 8 1 0.001659576 0.001123880 -0.000279368 9 1 -0.001571532 -0.001230120 -0.000436249 10 1 -0.001094153 -0.001128419 -0.001272767 11 1 0.001493669 0.001235403 0.000659976 12 1 0.000057336 0.000011803 -0.000033223 13 1 -0.000298831 -0.000303709 -0.000213599 14 1 0.000328320 0.000341198 0.000209500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659576 RMS 0.000679036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199443 RMS 0.000569998 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00303 0.01394 0.03689 0.04094 Eigenvalues --- 0.04242 0.04796 0.04984 0.05344 0.05482 Eigenvalues --- 0.07605 0.07676 0.09475 0.12131 0.12778 Eigenvalues --- 0.12900 0.14308 0.14717 0.15499 0.16617 Eigenvalues --- 0.20716 0.22374 0.28162 0.28928 0.30878 Eigenvalues --- 0.33024 0.33147 0.33447 0.33473 0.33595 Eigenvalues --- 0.33965 0.34135 0.34277 0.34483 0.34971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19597439D-04 EMin= 2.92391408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01501144 RMS(Int)= 0.00021632 Iteration 2 RMS(Cart)= 0.00020393 RMS(Int)= 0.00006426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006426 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89592 -0.00013 0.00000 -0.00055 -0.00055 2.89537 R2 2.07154 -0.00004 0.00000 0.00005 0.00005 2.07159 R3 2.07269 0.00018 0.00000 -0.00003 -0.00003 2.07267 R4 2.07405 -0.00021 0.00000 -0.00028 -0.00028 2.07376 R5 2.91241 -0.00040 0.00000 -0.00283 -0.00283 2.90958 R6 2.07803 -0.00028 0.00000 0.00045 0.00045 2.07848 R7 2.07546 0.00035 0.00000 0.00027 0.00027 2.07573 R8 2.89592 -0.00013 0.00000 -0.00008 -0.00008 2.89584 R9 2.07816 -0.00028 0.00000 -0.00010 -0.00010 2.07806 R10 2.07538 0.00035 0.00000 0.00044 0.00044 2.07582 R11 2.07153 -0.00003 0.00000 -0.00003 -0.00003 2.07151 R12 2.07256 0.00018 0.00000 -0.00010 -0.00010 2.07247 R13 2.07403 -0.00019 0.00000 0.00003 0.00003 2.07406 A1 1.94649 -0.00001 0.00000 -0.00004 -0.00004 1.94644 A2 1.93413 0.00078 0.00000 0.00048 0.00048 1.93461 A3 1.94607 -0.00081 0.00000 -0.00068 -0.00068 1.94540 A4 1.88133 -0.00027 0.00000 -0.00045 -0.00045 1.88088 A5 1.87734 0.00030 0.00000 0.00042 0.00042 1.87777 A6 1.87533 0.00001 0.00000 0.00027 0.00027 1.87560 A7 1.98030 -0.00024 0.00000 0.00041 0.00030 1.98059 A8 1.91572 -0.00086 0.00000 -0.02338 -0.02335 1.89237 A9 1.89884 0.00104 0.00000 0.02521 0.02525 1.92410 A10 1.89893 0.00108 0.00000 0.00116 0.00102 1.89995 A11 1.91899 -0.00101 0.00000 -0.00410 -0.00424 1.91475 A12 1.84632 0.00000 0.00000 0.00049 0.00065 1.84698 A13 1.97992 -0.00021 0.00000 -0.00103 -0.00115 1.97877 A14 1.89905 0.00108 0.00000 0.00101 0.00085 1.89990 A15 1.91912 -0.00102 0.00000 -0.00238 -0.00250 1.91662 A16 1.91575 -0.00087 0.00000 -0.02302 -0.02300 1.89275 A17 1.89886 0.00103 0.00000 0.02471 0.02475 1.92362 A18 1.84643 0.00000 0.00000 0.00062 0.00078 1.84721 A19 1.94664 -0.00002 0.00000 0.00021 0.00021 1.94685 A20 1.93388 0.00077 0.00000 0.00037 0.00037 1.93424 A21 1.94581 -0.00075 0.00000 -0.00044 -0.00044 1.94537 A22 1.88146 -0.00026 0.00000 0.00000 0.00000 1.88146 A23 1.87749 0.00027 0.00000 -0.00024 -0.00024 1.87725 A24 1.87543 -0.00001 0.00000 0.00009 0.00009 1.87552 D1 3.11303 -0.00055 0.00000 0.00831 0.00832 3.12134 D2 -1.04164 0.00005 0.00000 -0.00711 -0.00702 -1.04866 D3 0.97104 0.00016 0.00000 -0.00522 -0.00531 0.96573 D4 -1.07417 -0.00036 0.00000 0.00804 0.00805 -1.06612 D5 1.05435 0.00023 0.00000 -0.00737 -0.00729 1.04706 D6 3.06703 0.00034 0.00000 -0.00548 -0.00558 3.06145 D7 1.01396 -0.00036 0.00000 0.00826 0.00827 1.02223 D8 -3.14071 0.00023 0.00000 -0.00715 -0.00707 3.13541 D9 -1.12802 0.00034 0.00000 -0.00526 -0.00536 -1.13338 D10 2.70177 0.00024 0.00000 0.00000 0.00001 2.70177 D11 0.56406 0.00072 0.00000 0.02954 0.02955 0.59361 D12 -1.45074 0.00068 0.00000 0.02953 0.02952 -1.42121 D13 0.56393 0.00072 0.00000 0.02891 0.02893 0.59286 D14 -1.57378 0.00120 0.00000 0.05845 0.05848 -1.51531 D15 2.69461 0.00115 0.00000 0.05845 0.05844 2.75305 D16 -1.45060 0.00067 0.00000 0.02992 0.02990 -1.42070 D17 2.69488 0.00115 0.00000 0.05946 0.05945 2.75433 D18 0.68008 0.00111 0.00000 0.05945 0.05942 0.73950 D19 3.11321 -0.00054 0.00000 0.00932 0.00931 3.12253 D20 -1.07388 -0.00036 0.00000 0.00971 0.00970 -1.06418 D21 1.01404 -0.00035 0.00000 0.00978 0.00978 1.02382 D22 -1.04154 0.00006 0.00000 -0.00702 -0.00693 -1.04846 D23 1.05455 0.00024 0.00000 -0.00663 -0.00654 1.04802 D24 -3.14071 0.00025 0.00000 -0.00655 -0.00646 3.13601 D25 0.97131 0.00016 0.00000 -0.00506 -0.00515 0.96616 D26 3.06740 0.00034 0.00000 -0.00467 -0.00475 3.06264 D27 -1.12787 0.00035 0.00000 -0.00460 -0.00468 -1.13255 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.046863 0.001800 NO RMS Displacement 0.015026 0.001200 NO Predicted change in Energy=-2.140465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600916 -0.644883 0.213883 2 6 0 0.369916 0.330541 0.887352 3 6 0 1.677997 -0.332038 1.356958 4 6 0 2.854396 0.645327 1.452492 5 1 0 3.764015 0.146994 1.807315 6 1 0 3.074525 1.087372 0.473261 7 1 0 2.636862 1.469160 2.144288 8 1 0 1.945641 -1.130632 0.649942 9 1 0 1.517691 -0.828704 2.323538 10 1 0 0.613044 1.129096 0.171153 11 1 0 -0.118798 0.827957 1.736047 12 1 0 -1.528165 -0.144646 -0.088954 13 1 0 -0.150567 -1.086697 -0.683320 14 1 0 -0.872831 -1.468849 0.885750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532165 0.000000 3 C 2.568645 1.539681 0.000000 4 C 3.890755 2.567316 1.532411 0.000000 5 H 4.713673 3.521353 2.187182 1.096195 0.000000 6 H 4.071468 2.838868 2.178518 1.096701 1.771837 7 H 4.321903 2.831145 2.187150 1.097544 1.769788 8 H 2.628887 2.162012 1.099662 2.150338 2.505658 9 H 2.995484 2.173446 1.098476 2.172157 2.502887 10 H 2.150006 1.099882 2.162215 2.626694 3.683772 11 H 2.172252 1.098430 2.172043 2.992263 3.942719 12 H 1.096238 2.186707 3.522109 4.712425 5.629215 13 H 1.096808 2.178641 2.841812 4.073255 4.800959 14 H 1.097389 2.186831 2.832155 4.322402 4.996056 6 7 8 9 10 6 H 0.000000 7 H 1.769079 0.000000 8 H 2.495023 3.077300 0.000000 9 H 3.085224 2.562197 1.753632 0.000000 10 H 2.480303 2.846883 2.666726 3.046987 0.000000 11 H 3.443725 2.858578 3.045915 2.401618 1.753616 12 H 4.797782 4.993915 3.685846 3.945287 2.504965 13 H 4.057768 4.722026 2.484674 3.448310 2.494588 14 H 4.720809 4.746974 2.848470 2.862100 3.076978 11 12 13 14 11 H 0.000000 12 H 2.502578 0.000000 13 H 3.085489 1.771583 0.000000 14 H 2.562594 1.770035 1.769092 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1256159 3.6156289 3.4341729 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1044030150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.77D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001557 -0.000981 0.004376 Rot= 1.000000 0.000050 0.000020 -0.000137 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456163068 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177468 -0.000535887 0.002399552 2 6 0.001399299 0.001164396 -0.002294557 3 6 0.000489563 -0.000928163 -0.002716350 4 6 -0.000665373 0.000504693 0.002673195 5 1 -0.000011112 -0.000021081 -0.000025753 6 1 0.000005670 -0.000005326 -0.000009767 7 1 0.000006279 -0.000008210 -0.000028638 8 1 0.000066231 -0.000026956 -0.000053069 9 1 -0.000018127 0.000001969 -0.000044598 10 1 0.000025234 -0.000118985 0.000063327 11 1 -0.000124693 0.000052852 -0.000054439 12 1 0.000024526 -0.000017806 0.000038661 13 1 0.000017408 -0.000014077 0.000033488 14 1 -0.000037436 -0.000047420 0.000018948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716350 RMS 0.000878231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513362 RMS 0.000539319 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-2.14D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.0363D+00 4.3122D-01 Trust test= 9.91D-01 RLast= 1.44D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00304 0.01385 0.03686 0.04093 Eigenvalues --- 0.04252 0.04797 0.04984 0.05349 0.05481 Eigenvalues --- 0.07608 0.07700 0.09563 0.12141 0.12778 Eigenvalues --- 0.12903 0.14296 0.14708 0.15564 0.16643 Eigenvalues --- 0.20711 0.22346 0.28168 0.28923 0.30894 Eigenvalues --- 0.33027 0.33143 0.33448 0.33476 0.33601 Eigenvalues --- 0.33958 0.34141 0.34275 0.34478 0.34972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09256075D-06 EMin= 2.92681747D-03 Quartic linear search produced a step of 0.00950. Iteration 1 RMS(Cart)= 0.00111822 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89537 0.00004 -0.00001 0.00026 0.00026 2.89563 R2 2.07159 -0.00004 0.00000 -0.00013 -0.00013 2.07146 R3 2.07267 -0.00001 0.00000 -0.00004 -0.00004 2.07263 R4 2.07376 0.00006 0.00000 0.00018 0.00017 2.07394 R5 2.90958 0.00003 -0.00003 0.00002 -0.00001 2.90957 R6 2.07848 -0.00012 0.00000 -0.00033 -0.00033 2.07815 R7 2.07573 0.00004 0.00000 0.00006 0.00007 2.07580 R8 2.89584 -0.00005 0.00000 -0.00021 -0.00021 2.89563 R9 2.07806 0.00007 0.00000 0.00019 0.00018 2.07824 R10 2.07582 -0.00004 0.00000 -0.00007 -0.00007 2.07575 R11 2.07151 -0.00001 0.00000 -0.00005 -0.00005 2.07145 R12 2.07247 0.00001 0.00000 0.00005 0.00005 2.07251 R13 2.07406 -0.00002 0.00000 -0.00006 -0.00006 2.07400 A1 1.94644 -0.00001 0.00000 0.00011 0.00011 1.94655 A2 1.93461 -0.00003 0.00000 -0.00018 -0.00017 1.93443 A3 1.94540 0.00004 -0.00001 0.00008 0.00008 1.94547 A4 1.88088 0.00003 0.00000 0.00032 0.00032 1.88120 A5 1.87777 -0.00002 0.00000 -0.00016 -0.00015 1.87761 A6 1.87560 -0.00002 0.00000 -0.00018 -0.00018 1.87542 A7 1.98059 -0.00015 0.00000 -0.00087 -0.00087 1.97972 A8 1.89237 0.00109 -0.00022 0.00009 -0.00013 1.89224 A9 1.92410 -0.00105 0.00024 -0.00041 -0.00017 1.92393 A10 1.89995 -0.00005 0.00001 -0.00059 -0.00058 1.89938 A11 1.91475 0.00022 -0.00004 0.00170 0.00166 1.91641 A12 1.84698 -0.00003 0.00001 0.00012 0.00012 1.84710 A13 1.97877 0.00010 -0.00001 0.00059 0.00058 1.97935 A14 1.89990 -0.00003 0.00001 -0.00023 -0.00022 1.89968 A15 1.91662 -0.00001 -0.00002 0.00006 0.00004 1.91666 A16 1.89275 0.00094 -0.00022 -0.00055 -0.00077 1.89198 A17 1.92362 -0.00101 0.00024 0.00014 0.00038 1.92399 A18 1.84721 0.00001 0.00001 -0.00008 -0.00007 1.84714 A19 1.94685 -0.00003 0.00000 -0.00029 -0.00029 1.94656 A20 1.93424 0.00000 0.00000 -0.00018 -0.00017 1.93407 A21 1.94537 0.00001 0.00000 0.00038 0.00037 1.94575 A22 1.88146 0.00000 0.00000 -0.00010 -0.00010 1.88136 A23 1.87725 0.00002 0.00000 0.00026 0.00026 1.87750 A24 1.87552 -0.00001 0.00000 -0.00007 -0.00007 1.87546 D1 3.12134 -0.00042 0.00008 0.00067 0.00075 3.12209 D2 -1.04866 0.00020 -0.00007 -0.00058 -0.00064 -1.04930 D3 0.96573 0.00021 -0.00005 -0.00061 -0.00066 0.96507 D4 -1.06612 -0.00040 0.00008 0.00103 0.00111 -1.06501 D5 1.04706 0.00021 -0.00007 -0.00022 -0.00028 1.04678 D6 3.06145 0.00022 -0.00005 -0.00025 -0.00030 3.06115 D7 1.02223 -0.00041 0.00008 0.00074 0.00082 1.02305 D8 3.13541 0.00020 -0.00007 -0.00051 -0.00058 3.13484 D9 -1.13338 0.00021 -0.00005 -0.00054 -0.00059 -1.13397 D10 2.70177 0.00251 0.00000 0.00000 0.00000 2.70177 D11 0.59361 0.00126 0.00028 0.00047 0.00075 0.59437 D12 -1.42121 0.00127 0.00028 0.00066 0.00094 -1.42027 D13 0.59286 0.00126 0.00027 0.00087 0.00115 0.59400 D14 -1.51531 0.00001 0.00056 0.00135 0.00190 -1.51340 D15 2.75305 0.00001 0.00056 0.00154 0.00209 2.75515 D16 -1.42070 0.00120 0.00028 0.00013 0.00042 -1.42028 D17 2.75433 -0.00004 0.00056 0.00061 0.00117 2.75550 D18 0.73950 -0.00004 0.00056 0.00080 0.00136 0.74086 D19 3.12253 -0.00046 0.00009 0.00127 0.00136 3.12389 D20 -1.06418 -0.00047 0.00009 0.00083 0.00092 -1.06325 D21 1.02382 -0.00047 0.00009 0.00088 0.00097 1.02479 D22 -1.04846 0.00024 -0.00007 0.00098 0.00091 -1.04755 D23 1.04802 0.00023 -0.00006 0.00054 0.00048 1.04850 D24 3.13601 0.00023 -0.00006 0.00059 0.00053 3.13654 D25 0.96616 0.00024 -0.00005 0.00065 0.00060 0.96676 D26 3.06264 0.00023 -0.00005 0.00021 0.00016 3.06280 D27 -1.13255 0.00023 -0.00004 0.00025 0.00021 -1.13234 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002743 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-5.526694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600649 -0.645105 0.214209 2 6 0 0.369500 0.331252 0.887619 3 6 0 1.677636 -0.331434 1.356903 4 6 0 2.854502 0.645167 1.452744 5 1 0 3.764019 0.145647 1.806069 6 1 0 3.074118 1.088050 0.473749 7 1 0 2.638203 1.468486 2.145489 8 1 0 1.945413 -1.129387 0.649062 9 1 0 1.517258 -0.829118 2.322906 10 1 0 0.613039 1.128914 0.170830 11 1 0 -0.120245 0.829408 1.735331 12 1 0 -1.527946 -0.145597 -0.089441 13 1 0 -0.149363 -1.087453 -0.682237 14 1 0 -0.872674 -1.468831 0.886473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532300 0.000000 3 C 2.568019 1.539676 0.000000 4 C 3.890609 2.567712 1.532302 0.000000 5 H 4.712710 3.521471 2.186859 1.096166 0.000000 6 H 4.071253 2.838836 2.178315 1.096726 1.771768 7 H 4.322878 2.832410 2.187297 1.097513 1.769907 8 H 2.627938 2.161915 1.099759 2.149741 2.504338 9 H 2.994327 2.173443 1.098441 2.172308 2.503043 10 H 2.149899 1.099710 2.161655 2.627065 3.683680 11 H 2.172278 1.098465 2.173279 2.993814 3.944622 12 H 1.096171 2.186855 3.521676 4.712695 5.628737 13 H 1.096789 2.178622 2.840349 4.072263 4.798621 14 H 1.097480 2.187076 2.831794 4.322209 4.995110 6 7 8 9 10 6 H 0.000000 7 H 1.769030 0.000000 8 H 2.494340 3.077043 0.000000 9 H 3.085243 2.562612 1.753633 0.000000 10 H 2.479988 2.848837 2.665305 3.046790 0.000000 11 H 3.444190 2.861064 3.046933 2.403616 1.753589 12 H 4.797715 4.995695 3.684760 3.944602 2.505183 13 H 4.057086 4.722222 2.482378 3.446048 2.494247 14 H 4.720715 4.747548 2.848368 2.860830 3.076975 11 12 13 14 11 H 0.000000 12 H 2.502409 0.000000 13 H 3.085424 1.771720 0.000000 14 H 2.562931 1.769954 1.769034 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1238993 3.6159353 3.4343749 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1061505387 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000104 0.000200 0.000209 Rot= 1.000000 0.000020 0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456163676 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168136 -0.000557257 0.002474769 2 6 0.001371269 0.001004524 -0.002406157 3 6 0.000464603 -0.000978033 -0.002702053 4 6 -0.000661530 0.000556262 0.002648366 5 1 0.000007992 -0.000005649 -0.000000926 6 1 0.000007300 -0.000005590 0.000000177 7 1 0.000004953 -0.000005474 -0.000005776 8 1 -0.000005602 -0.000005974 -0.000011596 9 1 0.000000787 0.000008435 -0.000007324 10 1 0.000004799 -0.000012293 -0.000000012 11 1 -0.000009634 -0.000001473 -0.000009045 12 1 -0.000003044 0.000003200 0.000006323 13 1 -0.000001913 -0.000003031 0.000010045 14 1 -0.000011844 0.000002353 0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702053 RMS 0.000882559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541150 RMS 0.000543219 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-07 DEPred=-5.53D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.44D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00302 0.01354 0.03691 0.04092 Eigenvalues --- 0.04220 0.04801 0.04966 0.05352 0.05489 Eigenvalues --- 0.07560 0.07616 0.09429 0.12273 0.12777 Eigenvalues --- 0.12895 0.14239 0.14658 0.15547 0.16411 Eigenvalues --- 0.20064 0.22543 0.28199 0.28983 0.30879 Eigenvalues --- 0.33010 0.33182 0.33406 0.33455 0.33592 Eigenvalues --- 0.33871 0.34088 0.34379 0.34453 0.35005 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.06034434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10100 -0.10100 Iteration 1 RMS(Cart)= 0.00023745 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89563 0.00001 0.00003 0.00003 0.00005 2.89568 R2 2.07146 0.00000 -0.00001 0.00001 0.00000 2.07146 R3 2.07263 0.00000 0.00000 -0.00001 -0.00001 2.07262 R4 2.07394 0.00000 0.00002 -0.00001 0.00001 2.07395 R5 2.90957 0.00000 0.00000 0.00000 0.00000 2.90956 R6 2.07815 -0.00001 -0.00003 0.00000 -0.00003 2.07812 R7 2.07580 0.00000 0.00001 -0.00002 -0.00001 2.07578 R8 2.89563 0.00002 -0.00002 0.00007 0.00005 2.89568 R9 2.07824 0.00001 0.00002 0.00002 0.00004 2.07828 R10 2.07575 -0.00001 -0.00001 -0.00003 -0.00003 2.07572 R11 2.07145 0.00001 -0.00001 0.00002 0.00002 2.07147 R12 2.07251 0.00000 0.00000 -0.00001 0.00000 2.07251 R13 2.07400 0.00000 -0.00001 -0.00001 -0.00001 2.07399 A1 1.94655 0.00000 0.00001 -0.00004 -0.00003 1.94653 A2 1.93443 0.00000 -0.00002 0.00002 0.00000 1.93443 A3 1.94547 0.00001 0.00001 0.00004 0.00004 1.94552 A4 1.88120 0.00000 0.00003 0.00003 0.00006 1.88126 A5 1.87761 -0.00001 -0.00002 -0.00004 -0.00006 1.87755 A6 1.87542 0.00000 -0.00002 0.00000 -0.00001 1.87541 A7 1.97972 0.00000 -0.00009 0.00002 -0.00007 1.97965 A8 1.89224 0.00103 -0.00001 0.00000 -0.00002 1.89222 A9 1.92393 -0.00102 -0.00002 -0.00008 -0.00010 1.92383 A10 1.89938 -0.00003 -0.00006 0.00001 -0.00005 1.89933 A11 1.91641 0.00006 0.00017 0.00000 0.00017 1.91657 A12 1.84710 -0.00001 0.00001 0.00006 0.00008 1.84718 A13 1.97935 0.00004 0.00006 0.00012 0.00018 1.97953 A14 1.89968 -0.00004 -0.00002 -0.00014 -0.00017 1.89951 A15 1.91666 0.00004 0.00000 0.00003 0.00003 1.91669 A16 1.89198 0.00102 -0.00008 0.00001 -0.00007 1.89191 A17 1.92399 -0.00102 0.00004 -0.00005 -0.00001 1.92398 A18 1.84714 0.00000 -0.00001 0.00003 0.00002 1.84716 A19 1.94656 0.00000 -0.00003 -0.00001 -0.00004 1.94652 A20 1.93407 0.00001 -0.00002 0.00008 0.00006 1.93413 A21 1.94575 0.00000 0.00004 -0.00004 0.00000 1.94575 A22 1.88136 -0.00001 -0.00001 -0.00002 -0.00003 1.88133 A23 1.87750 0.00000 0.00003 -0.00003 0.00000 1.87750 A24 1.87546 0.00000 -0.00001 0.00002 0.00001 1.87547 D1 3.12209 -0.00047 0.00008 0.00020 0.00027 3.12237 D2 -1.04930 0.00022 -0.00007 0.00022 0.00015 -1.04915 D3 0.96507 0.00024 -0.00007 0.00025 0.00018 0.96525 D4 -1.06501 -0.00046 0.00011 0.00022 0.00033 -1.06468 D5 1.04678 0.00022 -0.00003 0.00024 0.00021 1.04699 D6 3.06115 0.00024 -0.00003 0.00027 0.00024 3.06139 D7 1.02305 -0.00046 0.00008 0.00026 0.00034 1.02339 D8 3.13484 0.00022 -0.00006 0.00028 0.00022 3.13506 D9 -1.13397 0.00024 -0.00006 0.00031 0.00025 -1.13372 D10 2.70177 0.00254 0.00000 0.00000 0.00000 2.70177 D11 0.59437 0.00125 0.00008 0.00001 0.00009 0.59445 D12 -1.42027 0.00126 0.00010 0.00004 0.00014 -1.42014 D13 0.59400 0.00126 0.00012 -0.00001 0.00010 0.59411 D14 -1.51340 -0.00003 0.00019 0.00000 0.00019 -1.51321 D15 2.75515 -0.00003 0.00021 0.00003 0.00024 2.75538 D16 -1.42028 0.00125 0.00004 -0.00010 -0.00005 -1.42034 D17 2.75550 -0.00004 0.00012 -0.00009 0.00003 2.75553 D18 0.74086 -0.00003 0.00014 -0.00006 0.00008 0.74094 D19 3.12389 -0.00047 0.00014 0.00017 0.00031 3.12420 D20 -1.06325 -0.00047 0.00009 0.00019 0.00028 -1.06297 D21 1.02479 -0.00046 0.00010 0.00024 0.00034 1.02512 D22 -1.04755 0.00022 0.00009 0.00007 0.00017 -1.04738 D23 1.04850 0.00022 0.00005 0.00009 0.00014 1.04864 D24 3.13654 0.00022 0.00005 0.00014 0.00019 3.13673 D25 0.96676 0.00024 0.00006 0.00009 0.00015 0.96690 D26 3.06280 0.00024 0.00002 0.00010 0.00012 3.06292 D27 -1.13234 0.00024 0.00002 0.00015 0.00017 -1.13217 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.486620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5293 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8348 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4675 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.785 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5792 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4296 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.4173 -DE/DX = 0.001 ! ! A9 A(1,2,11) 110.2331 -DE/DX = -0.001 ! ! A10 A(3,2,10) 108.8263 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.802 -DE/DX = 0.0001 ! ! A12 A(10,2,11) 105.831 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4086 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8436 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.8163 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.4023 -DE/DX = 0.001 ! ! A17 A(4,3,9) 110.2368 -DE/DX = -0.001 ! ! A18 A(8,3,9) 105.8332 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5299 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8142 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4831 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7941 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.573 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4557 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.8827 -DE/DX = -0.0005 ! ! D2 D(12,1,2,10) -60.1207 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.2944 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.0207 -DE/DX = -0.0005 ! ! D5 D(13,1,2,10) 59.9759 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.391 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.6164 -DE/DX = -0.0005 ! ! D8 D(14,1,2,10) 179.613 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.9719 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 154.8002 -DE/DX = 0.0025 ! ! D11 D(1,2,3,8) 34.0546 -DE/DX = 0.0013 ! ! D12 D(1,2,3,9) -81.3756 -DE/DX = 0.0013 ! ! D13 D(10,2,3,4) 34.034 -DE/DX = 0.0013 ! ! D14 D(10,2,3,8) -86.7116 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 157.8582 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -81.3762 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) 157.8783 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 42.4481 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9855 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.9199 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.716 -DE/DX = -0.0005 ! ! D22 D(8,3,4,5) -60.0202 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.0744 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.7103 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.391 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.4856 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.8785 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905567 RMS(Int)= 0.00637069 Iteration 2 RMS(Cart)= 0.00006453 RMS(Int)= 0.00637059 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637059 Iteration 1 RMS(Cart)= 0.00595112 RMS(Int)= 0.00419160 Iteration 2 RMS(Cart)= 0.00391275 RMS(Int)= 0.00463929 Iteration 3 RMS(Cart)= 0.00257317 RMS(Int)= 0.00533269 Iteration 4 RMS(Cart)= 0.00169248 RMS(Int)= 0.00590375 Iteration 5 RMS(Cart)= 0.00111332 RMS(Int)= 0.00631540 Iteration 6 RMS(Cart)= 0.00073240 RMS(Int)= 0.00659877 Iteration 7 RMS(Cart)= 0.00048183 RMS(Int)= 0.00678990 Iteration 8 RMS(Cart)= 0.00031699 RMS(Int)= 0.00691752 Iteration 9 RMS(Cart)= 0.00020855 RMS(Int)= 0.00700224 Iteration 10 RMS(Cart)= 0.00013721 RMS(Int)= 0.00705830 Iteration 11 RMS(Cart)= 0.00009027 RMS(Int)= 0.00709531 Iteration 12 RMS(Cart)= 0.00005939 RMS(Int)= 0.00711972 Iteration 13 RMS(Cart)= 0.00003908 RMS(Int)= 0.00713581 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00714640 Iteration 15 RMS(Cart)= 0.00001692 RMS(Int)= 0.00715337 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00715796 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00716099 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00716297 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716428 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00716514 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716571 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610492 -0.648369 0.225294 2 6 0 0.380242 0.333254 0.860169 3 6 0 1.686675 -0.333232 1.328814 4 6 0 2.855178 0.648372 1.467574 5 1 0 3.760318 0.147578 1.830254 6 1 0 3.092289 1.111116 0.501901 7 1 0 2.619415 1.457059 2.171154 8 1 0 1.951488 -1.131231 0.619882 9 1 0 1.526190 -0.831469 2.294493 10 1 0 0.626603 1.130956 0.144417 11 1 0 -0.109399 0.831838 1.707680 12 1 0 -1.540441 -0.147807 -0.068364 13 1 0 -0.181014 -1.110569 -0.671884 14 1 0 -0.874242 -1.457497 0.918320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532385 0.000000 3 C 2.567888 1.539675 0.000000 4 C 3.903289 2.567790 1.532383 0.000000 5 H 4.723707 3.521428 2.186919 1.096180 0.000000 6 H 4.108879 2.844051 2.178458 1.096758 1.771776 7 H 4.318738 2.827634 2.187391 1.097535 1.769918 8 H 2.636778 2.161312 1.099779 2.168461 2.524326 9 H 2.980021 2.174181 1.098422 2.154050 2.483018 10 H 2.168627 1.099692 2.161110 2.636319 3.691781 11 H 2.153968 1.098458 2.174123 2.979938 3.931660 12 H 1.096176 2.186919 3.521472 4.723819 5.638266 13 H 1.096817 2.178720 2.845226 4.109698 4.835052 14 H 1.097515 2.187213 2.826796 4.317978 4.988691 6 7 8 9 10 6 H 0.000000 7 H 1.769093 0.000000 8 H 2.518625 3.090601 0.000000 9 H 3.072408 2.539235 1.753584 0.000000 10 H 2.491545 2.860997 2.664372 3.046834 0.000000 11 H 3.432596 2.837629 3.046999 2.405430 1.753557 12 H 4.834488 4.989533 3.692475 3.931248 2.525191 13 H 4.126521 4.745312 2.493321 3.433924 2.518537 14 H 4.743896 4.719096 2.860116 2.836871 3.090558 11 12 13 14 11 H 0.000000 12 H 2.482321 0.000000 13 H 3.072523 1.771775 0.000000 14 H 2.539513 1.769930 1.769088 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4436749 3.6070657 3.4158158 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0694953421 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.77D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002948 -0.000159 -0.008230 Rot= 1.000000 0.000016 0.000000 -0.000034 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456407128 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193395 -0.000026014 -0.000194895 2 6 -0.000149534 0.000147942 0.001042818 3 6 -0.000558040 -0.000141736 0.000902617 4 6 -0.000060792 -0.000007269 -0.000288408 5 1 -0.000014640 -0.000011106 -0.000071432 6 1 0.000371911 0.000310382 0.000023161 7 1 -0.000353225 -0.000338373 -0.000059231 8 1 0.001650130 0.001126675 -0.000213992 9 1 -0.001549895 -0.001213282 -0.000486416 10 1 -0.001129890 -0.001128850 -0.001217356 11 1 0.001505907 0.001216617 0.000602185 12 1 0.000057151 0.000011450 -0.000040446 13 1 -0.000304224 -0.000302717 -0.000196181 14 1 0.000341745 0.000356282 0.000197576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650130 RMS 0.000685343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186491 RMS 0.000566378 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00302 0.01354 0.03698 0.04091 Eigenvalues --- 0.04207 0.04800 0.04965 0.05350 0.05489 Eigenvalues --- 0.07550 0.07613 0.09438 0.12273 0.12777 Eigenvalues --- 0.12893 0.14242 0.14667 0.15547 0.16408 Eigenvalues --- 0.20101 0.22561 0.28196 0.28991 0.30869 Eigenvalues --- 0.33009 0.33180 0.33407 0.33454 0.33592 Eigenvalues --- 0.33871 0.34088 0.34381 0.34458 0.35004 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05797401D-04 EMin= 2.93020063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01521793 RMS(Int)= 0.00021060 Iteration 2 RMS(Cart)= 0.00019843 RMS(Int)= 0.00006177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006177 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 -0.00011 0.00000 -0.00008 -0.00008 2.89571 R2 2.07147 -0.00003 0.00000 0.00000 0.00000 2.07147 R3 2.07268 0.00017 0.00000 -0.00013 -0.00013 2.07255 R4 2.07400 -0.00022 0.00000 -0.00020 -0.00020 2.07380 R5 2.90956 -0.00038 0.00000 -0.00266 -0.00266 2.90690 R6 2.07812 -0.00028 0.00000 0.00010 0.00010 2.07822 R7 2.07578 0.00035 0.00000 0.00024 0.00024 2.07603 R8 2.89578 -0.00011 0.00000 0.00008 0.00008 2.89587 R9 2.07828 -0.00028 0.00000 0.00016 0.00016 2.07845 R10 2.07572 0.00035 0.00000 0.00025 0.00025 2.07596 R11 2.07148 -0.00003 0.00000 0.00004 0.00004 2.07152 R12 2.07257 0.00019 0.00000 -0.00006 -0.00006 2.07251 R13 2.07404 -0.00021 0.00000 -0.00014 -0.00014 2.07390 A1 1.94653 -0.00001 0.00000 -0.00013 -0.00013 1.94640 A2 1.93444 0.00078 0.00000 0.00052 0.00052 1.93495 A3 1.94553 -0.00082 0.00000 -0.00067 -0.00067 1.94485 A4 1.88125 -0.00027 0.00000 0.00000 0.00000 1.88125 A5 1.87753 0.00030 0.00000 0.00010 0.00010 1.87762 A6 1.87543 0.00002 0.00000 0.00021 0.00021 1.87564 A7 1.97948 -0.00023 0.00000 -0.00037 -0.00048 1.97900 A8 1.91756 -0.00091 0.00000 -0.02276 -0.02274 1.89482 A9 1.89887 0.00108 0.00000 0.02390 0.02394 1.92282 A10 1.89866 0.00108 0.00000 0.00091 0.00076 1.89942 A11 1.91757 -0.00101 0.00000 -0.00275 -0.00287 1.91470 A12 1.84708 -0.00001 0.00000 0.00100 0.00114 1.84823 A13 1.97937 -0.00019 0.00000 0.00033 0.00021 1.97957 A14 1.89885 0.00107 0.00000 0.00034 0.00021 1.89905 A15 1.91768 -0.00103 0.00000 -0.00254 -0.00269 1.91500 A16 1.91725 -0.00093 0.00000 -0.02302 -0.02300 1.89425 A17 1.89902 0.00107 0.00000 0.02409 0.02413 1.92315 A18 1.84706 0.00000 0.00000 0.00066 0.00081 1.84787 A19 1.94653 -0.00002 0.00000 -0.00016 -0.00016 1.94637 A20 1.93414 0.00079 0.00000 0.00083 0.00083 1.93496 A21 1.94576 -0.00078 0.00000 -0.00055 -0.00055 1.94520 A22 1.88132 -0.00027 0.00000 -0.00030 -0.00030 1.88102 A23 1.87748 0.00028 0.00000 -0.00002 -0.00002 1.87746 A24 1.87549 0.00000 0.00000 0.00020 0.00020 1.87568 D1 3.11077 -0.00052 0.00000 0.01015 0.01015 3.12092 D2 -1.04346 0.00005 0.00000 -0.00569 -0.00561 -1.04907 D3 0.97115 0.00015 0.00000 -0.00356 -0.00364 0.96751 D4 -1.07629 -0.00034 0.00000 0.01041 0.01041 -1.06588 D5 1.05267 0.00023 0.00000 -0.00543 -0.00535 1.04732 D6 3.06728 0.00033 0.00000 -0.00330 -0.00338 3.06390 D7 1.01181 -0.00034 0.00000 0.01058 0.01058 1.02239 D8 3.14077 0.00023 0.00000 -0.00526 -0.00518 3.13559 D9 -1.12780 0.00033 0.00000 -0.00313 -0.00321 -1.13101 D10 2.76460 0.00011 0.00000 0.00000 0.00001 2.76461 D11 0.62549 0.00065 0.00000 0.02910 0.02912 0.65461 D12 -1.38915 0.00061 0.00000 0.02952 0.02950 -1.35965 D13 0.62515 0.00065 0.00000 0.02883 0.02885 0.65400 D14 -1.51396 0.00119 0.00000 0.05793 0.05796 -1.45600 D15 2.75458 0.00115 0.00000 0.05835 0.05834 2.81293 D16 -1.38935 0.00060 0.00000 0.02864 0.02863 -1.36073 D17 2.75473 0.00114 0.00000 0.05774 0.05774 2.81246 D18 0.74008 0.00110 0.00000 0.05816 0.05812 0.79820 D19 3.11260 -0.00052 0.00000 0.01129 0.01130 3.12390 D20 -1.07457 -0.00034 0.00000 0.01137 0.01137 -1.06320 D21 1.01355 -0.00033 0.00000 0.01180 0.01181 1.02536 D22 -1.04170 0.00005 0.00000 -0.00497 -0.00489 -1.04658 D23 1.05431 0.00023 0.00000 -0.00490 -0.00482 1.04950 D24 -3.14075 0.00024 0.00000 -0.00446 -0.00438 3.13806 D25 0.97280 0.00015 0.00000 -0.00329 -0.00338 0.96943 D26 3.06882 0.00032 0.00000 -0.00322 -0.00331 3.06551 D27 -1.12625 0.00033 0.00000 -0.00278 -0.00287 -1.12911 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.045074 0.001800 NO RMS Displacement 0.015231 0.001200 NO Predicted change in Energy=-2.069606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610855 -0.649546 0.229649 2 6 0 0.379109 0.333050 0.864115 3 6 0 1.684454 -0.332371 1.332677 4 6 0 2.852950 0.649333 1.471280 5 1 0 3.761092 0.146355 1.823347 6 1 0 3.083317 1.120851 0.508261 7 1 0 2.621045 1.451308 2.183653 8 1 0 1.965721 -1.110550 0.608088 9 1 0 1.513513 -0.854977 2.283718 10 1 0 0.622394 1.110814 0.125646 11 1 0 -0.093502 0.855690 1.706954 12 1 0 -1.536981 -0.147686 -0.073710 13 1 0 -0.177482 -1.120108 -0.661200 14 1 0 -0.881966 -1.452162 0.927227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532342 0.000000 3 C 2.566264 1.538265 0.000000 4 C 3.902137 2.566821 1.532428 0.000000 5 H 4.720938 3.520339 2.186862 1.096203 0.000000 6 H 4.105951 2.839014 2.179067 1.096724 1.771573 7 H 4.321678 2.831600 2.186978 1.097460 1.769867 8 H 2.644709 2.160294 1.099866 2.151619 2.505997 9 H 2.962151 2.171071 1.098553 2.171887 2.503242 10 H 2.151880 1.099746 2.160480 2.645576 3.696457 11 H 2.171594 1.098586 2.170874 2.963056 3.921046 12 H 1.096176 2.186785 3.519897 4.721623 5.635146 13 H 1.096746 2.179002 2.839521 4.106325 4.825896 14 H 1.097409 2.186612 2.829281 4.319938 4.991621 6 7 8 9 10 6 H 0.000000 7 H 1.769134 0.000000 8 H 2.497626 3.078144 0.000000 9 H 3.085519 2.560389 1.754295 0.000000 10 H 2.490509 2.888933 2.640404 3.052163 0.000000 11 H 3.405782 2.819711 3.051886 2.416926 1.754461 12 H 4.826492 4.994162 3.696063 3.919597 2.507283 13 H 4.125814 4.747328 2.490884 3.406215 2.497187 14 H 4.745460 4.720151 2.885805 2.816916 3.078063 11 12 13 14 11 H 0.000000 12 H 2.502231 0.000000 13 H 3.085285 1.771719 0.000000 14 H 2.560435 1.769909 1.769083 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4492127 3.6099674 3.4188601 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1039800605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001587 -0.000699 0.004338 Rot= 1.000000 0.000083 0.000018 -0.000127 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456613199 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001043106 -0.000393161 0.002294437 2 6 0.001198434 0.000819228 -0.002180671 3 6 0.000547779 -0.000834322 -0.002576300 4 6 -0.000700697 0.000382615 0.002446152 5 1 -0.000034709 -0.000000741 -0.000014782 6 1 -0.000016886 -0.000002300 -0.000019813 7 1 0.000000463 0.000015467 -0.000003753 8 1 0.000063544 0.000018750 0.000045070 9 1 -0.000007691 -0.000030725 0.000019452 10 1 -0.000035009 -0.000016329 0.000001760 11 1 -0.000010214 0.000064366 -0.000014449 12 1 0.000024016 -0.000007827 -0.000006981 13 1 0.000001187 -0.000007986 -0.000011852 14 1 0.000012888 -0.000007036 0.000021730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576300 RMS 0.000811260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308513 RMS 0.000494374 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.07D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2439D-01 Trust test= 9.96D-01 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00302 0.01373 0.03693 0.04092 Eigenvalues --- 0.04219 0.04801 0.04967 0.05353 0.05487 Eigenvalues --- 0.07556 0.07622 0.09361 0.12273 0.12776 Eigenvalues --- 0.12895 0.14238 0.14657 0.15546 0.16408 Eigenvalues --- 0.20066 0.22527 0.28208 0.28987 0.30861 Eigenvalues --- 0.33009 0.33171 0.33404 0.33454 0.33592 Eigenvalues --- 0.33869 0.34088 0.34377 0.34453 0.35007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.62399467D-07 EMin= 2.93311635D-03 Quartic linear search produced a step of 0.01477. Iteration 1 RMS(Cart)= 0.00046077 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89571 -0.00003 0.00000 -0.00007 -0.00007 2.89564 R2 2.07147 -0.00002 0.00000 -0.00006 -0.00006 2.07141 R3 2.07255 0.00002 0.00000 0.00004 0.00004 2.07259 R4 2.07380 0.00001 0.00000 0.00004 0.00004 2.07384 R5 2.90690 0.00004 -0.00004 0.00010 0.00007 2.90696 R6 2.07822 -0.00002 0.00000 -0.00004 -0.00003 2.07818 R7 2.07603 0.00002 0.00000 0.00005 0.00006 2.07609 R8 2.89587 -0.00010 0.00000 -0.00026 -0.00026 2.89561 R9 2.07845 -0.00003 0.00000 -0.00009 -0.00009 2.07836 R10 2.07596 0.00003 0.00000 0.00009 0.00010 2.07606 R11 2.07152 -0.00003 0.00000 -0.00009 -0.00009 2.07144 R12 2.07251 0.00001 0.00000 0.00003 0.00003 2.07254 R13 2.07390 0.00001 0.00000 0.00003 0.00003 2.07393 A1 1.94640 0.00001 0.00000 0.00010 0.00010 1.94650 A2 1.93495 0.00000 0.00001 -0.00010 -0.00009 1.93486 A3 1.94485 -0.00002 -0.00001 -0.00005 -0.00006 1.94479 A4 1.88125 -0.00001 0.00000 -0.00009 -0.00009 1.88116 A5 1.87762 0.00002 0.00000 0.00015 0.00015 1.87777 A6 1.87564 0.00001 0.00000 0.00000 0.00000 1.87564 A7 1.97900 -0.00007 -0.00001 -0.00023 -0.00024 1.97876 A8 1.89482 0.00094 -0.00034 -0.00002 -0.00036 1.89446 A9 1.92282 -0.00090 0.00035 0.00005 0.00041 1.92322 A10 1.89942 0.00001 0.00001 0.00005 0.00006 1.89948 A11 1.91470 0.00008 -0.00004 0.00044 0.00040 1.91509 A12 1.84823 -0.00004 0.00002 -0.00030 -0.00028 1.84794 A13 1.97957 -0.00010 0.00000 -0.00046 -0.00046 1.97911 A14 1.89905 0.00006 0.00000 0.00051 0.00051 1.89957 A15 1.91500 0.00006 -0.00004 0.00017 0.00012 1.91512 A16 1.89425 0.00092 -0.00034 -0.00007 -0.00041 1.89384 A17 1.92315 -0.00088 0.00036 -0.00003 0.00033 1.92348 A18 1.84787 -0.00003 0.00001 -0.00010 -0.00008 1.84779 A19 1.94637 -0.00002 0.00000 -0.00001 -0.00001 1.94636 A20 1.93496 -0.00003 0.00001 -0.00030 -0.00028 1.93468 A21 1.94520 0.00002 -0.00001 0.00020 0.00019 1.94539 A22 1.88102 0.00002 0.00000 0.00007 0.00007 1.88109 A23 1.87746 0.00001 0.00000 0.00008 0.00008 1.87754 A24 1.87568 0.00000 0.00000 -0.00004 -0.00004 1.87565 D1 3.12092 -0.00042 0.00015 0.00046 0.00061 3.12152 D2 -1.04907 0.00022 -0.00008 0.00035 0.00027 -1.04880 D3 0.96751 0.00021 -0.00005 0.00001 -0.00005 0.96746 D4 -1.06588 -0.00042 0.00015 0.00034 0.00050 -1.06538 D5 1.04732 0.00021 -0.00008 0.00024 0.00016 1.04748 D6 3.06390 0.00021 -0.00005 -0.00011 -0.00016 3.06374 D7 1.02239 -0.00042 0.00016 0.00024 0.00039 1.02278 D8 3.13559 0.00021 -0.00008 0.00013 0.00006 3.13565 D9 -1.13101 0.00021 -0.00005 -0.00021 -0.00026 -1.13128 D10 2.76461 0.00231 0.00000 0.00000 0.00000 2.76460 D11 0.65461 0.00116 0.00043 0.00002 0.00045 0.65506 D12 -1.35965 0.00113 0.00044 -0.00024 0.00020 -1.35945 D13 0.65400 0.00115 0.00043 0.00015 0.00057 0.65457 D14 -1.45600 0.00001 0.00086 0.00017 0.00103 -1.45498 D15 2.81293 -0.00002 0.00086 -0.00009 0.00077 2.81370 D16 -1.36073 0.00115 0.00042 0.00024 0.00066 -1.36006 D17 2.81246 0.00000 0.00085 0.00026 0.00112 2.81358 D18 0.79820 -0.00003 0.00086 0.00000 0.00086 0.79906 D19 3.12390 -0.00044 0.00017 0.00021 0.00038 3.12428 D20 -1.06320 -0.00044 0.00017 0.00010 0.00027 -1.06294 D21 1.02536 -0.00045 0.00017 -0.00002 0.00016 1.02552 D22 -1.04658 0.00023 -0.00007 0.00052 0.00045 -1.04614 D23 1.04950 0.00022 -0.00007 0.00040 0.00033 1.04983 D24 3.13806 0.00022 -0.00006 0.00029 0.00022 3.13828 D25 0.96943 0.00023 -0.00005 0.00035 0.00030 0.96973 D26 3.06551 0.00022 -0.00005 0.00023 0.00018 3.06569 D27 -1.12911 0.00022 -0.00004 0.00012 0.00008 -1.12904 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001826 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.640673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610727 -0.649413 0.229778 2 6 0 0.379182 0.333122 0.864339 3 6 0 1.684446 -0.332649 1.332741 4 6 0 2.852607 0.649250 1.471283 5 1 0 3.760972 0.146411 1.822831 6 1 0 3.082350 1.120947 0.508184 7 1 0 2.620825 1.451118 2.183840 8 1 0 1.966243 -1.110510 0.608086 9 1 0 1.513509 -0.855642 2.283630 10 1 0 0.622479 1.110585 0.125583 11 1 0 -0.093297 0.856394 1.706899 12 1 0 -1.536631 -0.147538 -0.074126 13 1 0 -0.177054 -1.120206 -0.660830 14 1 0 -0.882096 -1.451870 0.927467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532306 0.000000 3 C 2.566064 1.538299 0.000000 4 C 3.901607 2.566349 1.532292 0.000000 5 H 4.720477 3.519953 2.186697 1.096157 0.000000 6 H 4.104936 2.838068 2.178754 1.096741 1.771594 7 H 4.321287 2.831248 2.187007 1.097476 1.769893 8 H 2.645090 2.160671 1.099819 2.151163 2.505295 9 H 2.961961 2.171231 1.098604 2.172048 2.503504 10 H 2.151568 1.099728 2.160538 2.645223 3.696000 11 H 2.171883 1.098617 2.171218 2.962562 3.920829 12 H 1.096145 2.186799 3.519784 4.721077 5.634665 13 H 1.096769 2.178922 2.838971 4.105572 4.825032 14 H 1.097429 2.186551 2.829141 4.319542 4.991418 6 7 8 9 10 6 H 0.000000 7 H 1.769136 0.000000 8 H 2.497013 3.077891 0.000000 9 H 3.085511 2.560713 1.754244 0.000000 10 H 2.489469 2.888905 2.640411 3.052400 0.000000 11 H 3.404650 2.819154 3.052508 2.417750 1.754283 12 H 4.825259 4.993852 3.696330 3.919666 2.506893 13 H 4.124691 4.746787 2.490776 3.405560 2.496823 14 H 4.744683 4.719775 2.886445 2.816662 3.077814 11 12 13 14 11 H 0.000000 12 H 2.502628 0.000000 13 H 3.085467 1.771653 0.000000 14 H 2.560821 1.769997 1.769117 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4436687 3.6109229 3.4195857 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1097223325 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000059 0.000036 0.000136 Rot= 1.000000 -0.000017 -0.000005 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456613365 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001058297 -0.000424992 0.002311534 2 6 0.001206209 0.000773734 -0.002255362 3 6 0.000506124 -0.000776391 -0.002516739 4 6 -0.000656002 0.000430097 0.002458876 5 1 -0.000001241 -0.000000549 -0.000002667 6 1 -0.000000593 -0.000001395 -0.000004977 7 1 0.000000517 0.000003086 -0.000005880 8 1 0.000001607 -0.000001569 0.000005173 9 1 -0.000001592 0.000003995 0.000002646 10 1 0.000002209 -0.000002510 0.000000765 11 1 0.000001839 0.000003143 -0.000003342 12 1 0.000000284 -0.000002623 0.000001138 13 1 -0.000001019 -0.000003280 0.000003558 14 1 -0.000000043 -0.000000746 0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516739 RMS 0.000811210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342732 RMS 0.000500800 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.66D-07 DEPred=-1.64D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.83D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00302 0.01386 0.03671 0.04087 Eigenvalues --- 0.04210 0.04800 0.04955 0.05346 0.05473 Eigenvalues --- 0.07553 0.07620 0.09300 0.12159 0.12777 Eigenvalues --- 0.12895 0.14251 0.14651 0.15545 0.16418 Eigenvalues --- 0.19987 0.23000 0.28111 0.28909 0.30895 Eigenvalues --- 0.33011 0.33112 0.33392 0.33457 0.33591 Eigenvalues --- 0.33865 0.34089 0.34302 0.34473 0.34986 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.08105845D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00811 -0.00811 Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89564 0.00000 0.00000 0.00000 0.00000 2.89563 R2 2.07141 0.00000 0.00000 -0.00001 -0.00001 2.07141 R3 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R4 2.07384 0.00000 0.00000 0.00001 0.00001 2.07385 R5 2.90696 0.00000 0.00000 0.00000 0.00000 2.90696 R6 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07818 R7 2.07609 0.00000 0.00000 0.00000 0.00000 2.07608 R8 2.89561 0.00000 0.00000 -0.00001 -0.00001 2.89560 R9 2.07836 0.00000 0.00000 0.00000 0.00000 2.07835 R10 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R11 2.07144 0.00000 0.00000 0.00000 -0.00001 2.07143 R12 2.07254 0.00000 0.00000 0.00001 0.00001 2.07255 R13 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A1 1.94650 0.00000 0.00000 0.00002 0.00003 1.94652 A2 1.93486 0.00000 0.00000 0.00000 0.00000 1.93486 A3 1.94479 0.00000 0.00000 -0.00001 -0.00002 1.94477 A4 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A5 1.87777 0.00000 0.00000 0.00000 0.00001 1.87778 A6 1.87564 0.00000 0.00000 -0.00002 -0.00002 1.87562 A7 1.97876 0.00001 0.00000 0.00004 0.00004 1.97880 A8 1.89446 0.00094 0.00000 0.00002 0.00001 1.89447 A9 1.92322 -0.00093 0.00000 0.00000 0.00000 1.92322 A10 1.89948 -0.00003 0.00000 -0.00002 -0.00002 1.89946 A11 1.91509 0.00004 0.00000 -0.00002 -0.00001 1.91508 A12 1.84794 -0.00001 0.00000 -0.00002 -0.00002 1.84792 A13 1.97911 0.00000 0.00000 0.00000 -0.00001 1.97911 A14 1.89957 -0.00002 0.00000 0.00004 0.00005 1.89961 A15 1.91512 0.00004 0.00000 -0.00003 -0.00003 1.91510 A16 1.89384 0.00094 0.00000 0.00000 0.00000 1.89384 A17 1.92348 -0.00093 0.00000 -0.00001 -0.00001 1.92347 A18 1.84779 -0.00001 0.00000 0.00000 0.00000 1.84779 A19 1.94636 0.00000 0.00000 0.00001 0.00001 1.94636 A20 1.93468 0.00000 0.00000 -0.00002 -0.00002 1.93466 A21 1.94539 0.00000 0.00000 0.00000 0.00000 1.94540 A22 1.88109 0.00000 0.00000 0.00001 0.00001 1.88109 A23 1.87754 0.00000 0.00000 0.00002 0.00002 1.87756 A24 1.87565 0.00000 0.00000 -0.00002 -0.00002 1.87563 D1 3.12152 -0.00043 0.00000 -0.00009 -0.00008 3.12144 D2 -1.04880 0.00021 0.00000 -0.00008 -0.00007 -1.04887 D3 0.96746 0.00022 0.00000 -0.00009 -0.00009 0.96737 D4 -1.06538 -0.00043 0.00000 -0.00007 -0.00006 -1.06545 D5 1.04748 0.00021 0.00000 -0.00006 -0.00006 1.04742 D6 3.06374 0.00022 0.00000 -0.00007 -0.00007 3.06367 D7 1.02278 -0.00043 0.00000 -0.00010 -0.00010 1.02269 D8 3.13565 0.00021 0.00000 -0.00009 -0.00009 3.13556 D9 -1.13128 0.00022 0.00000 -0.00010 -0.00011 -1.13138 D10 2.76460 0.00234 0.00000 0.00000 0.00000 2.76460 D11 0.65506 0.00116 0.00000 -0.00003 -0.00002 0.65504 D12 -1.35945 0.00116 0.00000 -0.00003 -0.00003 -1.35949 D13 0.65457 0.00115 0.00000 -0.00003 -0.00003 0.65454 D14 -1.45498 -0.00003 0.00001 -0.00006 -0.00005 -1.45502 D15 2.81370 -0.00003 0.00001 -0.00007 -0.00006 2.81364 D16 -1.36006 0.00116 0.00001 0.00001 0.00002 -1.36005 D17 2.81358 -0.00003 0.00001 -0.00002 -0.00001 2.81357 D18 0.79906 -0.00003 0.00001 -0.00002 -0.00002 0.79905 D19 3.12428 -0.00043 0.00000 -0.00002 -0.00002 3.12426 D20 -1.06294 -0.00043 0.00000 -0.00002 -0.00002 -1.06295 D21 1.02552 -0.00044 0.00000 -0.00005 -0.00005 1.02546 D22 -1.04614 0.00021 0.00000 0.00003 0.00004 -1.04610 D23 1.04983 0.00021 0.00000 0.00003 0.00004 1.04987 D24 3.13828 0.00021 0.00000 0.00000 0.00000 3.13828 D25 0.96973 0.00023 0.00000 0.00003 0.00003 0.96975 D26 3.06569 0.00023 0.00000 0.00003 0.00003 3.06572 D27 -1.12904 0.00022 0.00000 -0.00001 -0.00001 -1.12904 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-5.536455D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5261 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8595 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4282 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7823 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5885 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3747 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.5446 -DE/DX = 0.0009 ! ! A9 A(1,2,11) 110.1927 -DE/DX = -0.0009 ! ! A10 A(3,2,10) 108.8322 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.7267 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8794 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3948 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8373 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.7284 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.5092 -DE/DX = 0.0009 ! ! A17 A(4,3,9) 110.2073 -DE/DX = -0.0009 ! ! A18 A(8,3,9) 105.8706 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5182 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8489 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4629 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7783 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5751 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4667 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.8502 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -60.0916 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.4315 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.042 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 60.0162 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.5393 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.6012 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.6595 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.8174 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 158.4002 -DE/DX = 0.0023 ! ! D11 D(1,2,3,8) 37.5323 -DE/DX = 0.0012 ! ! D12 D(1,2,3,9) -77.8909 -DE/DX = 0.0012 ! ! D13 D(10,2,3,4) 37.504 -DE/DX = 0.0012 ! ! D14 D(10,2,3,8) -83.3639 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 161.2129 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -77.9259 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) 161.2062 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 45.783 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.008 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.9019 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.7577 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -59.9393 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.1509 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.8104 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.5612 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.6513 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.6891 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00903839 RMS(Int)= 0.00637093 Iteration 2 RMS(Cart)= 0.00006492 RMS(Int)= 0.00637083 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637083 Iteration 1 RMS(Cart)= 0.00594130 RMS(Int)= 0.00419218 Iteration 2 RMS(Cart)= 0.00390709 RMS(Int)= 0.00463989 Iteration 3 RMS(Cart)= 0.00256989 RMS(Int)= 0.00533342 Iteration 4 RMS(Cart)= 0.00169057 RMS(Int)= 0.00590465 Iteration 5 RMS(Cart)= 0.00111222 RMS(Int)= 0.00631647 Iteration 6 RMS(Cart)= 0.00073177 RMS(Int)= 0.00659998 Iteration 7 RMS(Cart)= 0.00048147 RMS(Int)= 0.00679125 Iteration 8 RMS(Cart)= 0.00031680 RMS(Int)= 0.00691896 Iteration 9 RMS(Cart)= 0.00020845 RMS(Int)= 0.00700375 Iteration 10 RMS(Cart)= 0.00013716 RMS(Int)= 0.00705986 Iteration 11 RMS(Cart)= 0.00009025 RMS(Int)= 0.00709692 Iteration 12 RMS(Cart)= 0.00005938 RMS(Int)= 0.00712135 Iteration 13 RMS(Cart)= 0.00003907 RMS(Int)= 0.00713746 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00714807 Iteration 15 RMS(Cart)= 0.00001692 RMS(Int)= 0.00715505 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00715965 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00716268 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00716467 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716598 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00716684 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716741 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619842 -0.652099 0.241180 2 6 0 0.389954 0.334735 0.836662 3 6 0 1.693730 -0.334314 1.304538 4 6 0 2.852374 0.651958 1.485877 5 1 0 3.756405 0.148205 1.847158 6 1 0 3.099233 1.142922 0.536699 7 1 0 2.600488 1.439007 2.208113 8 1 0 1.973010 -1.112339 0.579089 9 1 0 1.522739 -0.857596 2.255260 10 1 0 0.635778 1.112348 0.098906 11 1 0 -0.082368 0.858339 1.679103 12 1 0 -1.548557 -0.149245 -0.052357 13 1 0 -0.208300 -1.142149 -0.649586 14 1 0 -0.881834 -1.439770 0.959063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532361 0.000000 3 C 2.565995 1.538299 0.000000 4 C 3.912303 2.566246 1.532342 0.000000 5 H 4.729819 3.519785 2.186754 1.096159 0.000000 6 H 4.140163 2.843121 2.178816 1.096779 1.771621 7 H 4.314171 2.826084 2.187081 1.097505 1.769916 8 H 2.654974 2.160193 1.099817 2.169859 2.525365 9 H 2.947779 2.171929 1.098606 2.153748 2.483434 10 H 2.170275 1.099725 2.160009 2.654985 3.704628 11 H 2.153584 1.098615 2.171921 2.948329 3.907520 12 H 1.096146 2.186874 3.519635 4.730357 5.642628 13 H 1.096804 2.178998 2.844102 4.140863 4.859798 14 H 1.097462 2.186618 2.823990 4.312444 4.982333 6 7 8 9 10 6 H 0.000000 7 H 1.769191 0.000000 8 H 2.521186 3.091410 0.000000 9 H 3.072597 2.537351 1.754191 0.000000 10 H 2.502240 2.900956 2.639696 3.052415 0.000000 11 H 3.392442 2.795486 3.052570 2.419248 1.754218 12 H 4.859900 4.984660 3.705092 3.906368 2.527017 13 H 4.191491 4.766351 2.503726 3.393464 2.521005 14 H 4.764198 4.687648 2.898574 2.793032 3.091330 11 12 13 14 11 H 0.000000 12 H 2.482516 0.000000 13 H 3.072557 1.771674 0.000000 14 H 2.537500 1.770012 1.769175 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7237850 3.6035312 3.4040128 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0797271966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002979 -0.000143 -0.008308 Rot= 1.000000 0.000010 0.000001 -0.000024 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456819080 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270579 0.000005969 -0.000421409 2 6 -0.000275845 0.000049794 0.001253459 3 6 -0.000588151 -0.000045412 0.001134543 4 6 0.000023849 -0.000031737 -0.000492450 5 1 -0.000011259 -0.000007802 -0.000079580 6 1 0.000377242 0.000325731 0.000037060 7 1 -0.000364327 -0.000354590 -0.000076412 8 1 0.001641682 0.001128350 -0.000148241 9 1 -0.001525328 -0.001203375 -0.000536114 10 1 -0.001165593 -0.001128353 -0.001159961 11 1 0.001521610 0.001201774 0.000547463 12 1 0.000057550 0.000007575 -0.000049378 13 1 -0.000311962 -0.000307269 -0.000187132 14 1 0.000349953 0.000359343 0.000178151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641682 RMS 0.000705511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173338 RMS 0.000565053 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00302 0.01385 0.03681 0.04085 Eigenvalues --- 0.04196 0.04799 0.04955 0.05345 0.05473 Eigenvalues --- 0.07546 0.07614 0.09311 0.12158 0.12777 Eigenvalues --- 0.12893 0.14255 0.14654 0.15546 0.16415 Eigenvalues --- 0.20023 0.23001 0.28110 0.28916 0.30878 Eigenvalues --- 0.33010 0.33109 0.33393 0.33456 0.33592 Eigenvalues --- 0.33866 0.34089 0.34304 0.34478 0.34984 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96248712D-04 EMin= 2.92932557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01474300 RMS(Int)= 0.00019903 Iteration 2 RMS(Cart)= 0.00018756 RMS(Int)= 0.00005873 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005873 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89574 -0.00010 0.00000 -0.00018 -0.00018 2.89557 R2 2.07142 -0.00003 0.00000 -0.00015 -0.00015 2.07127 R3 2.07266 0.00017 0.00000 -0.00008 -0.00008 2.07258 R4 2.07390 -0.00023 0.00000 -0.00008 -0.00008 2.07382 R5 2.90696 -0.00034 0.00000 -0.00244 -0.00244 2.90452 R6 2.07818 -0.00028 0.00000 -0.00002 -0.00002 2.07816 R7 2.07608 0.00034 0.00000 0.00024 0.00024 2.07632 R8 2.89571 -0.00010 0.00000 -0.00033 -0.00033 2.89538 R9 2.07835 -0.00028 0.00000 0.00001 0.00001 2.07837 R10 2.07606 0.00035 0.00000 0.00037 0.00037 2.07644 R11 2.07144 -0.00003 0.00000 -0.00013 -0.00013 2.07131 R12 2.07261 0.00020 0.00000 0.00011 0.00011 2.07272 R13 2.07398 -0.00022 0.00000 -0.00017 -0.00017 2.07381 A1 1.94653 -0.00001 0.00000 0.00038 0.00038 1.94691 A2 1.93486 0.00078 0.00000 0.00057 0.00057 1.93544 A3 1.94478 -0.00082 0.00000 -0.00112 -0.00112 1.94366 A4 1.88114 -0.00027 0.00000 -0.00009 -0.00009 1.88105 A5 1.87775 0.00031 0.00000 0.00033 0.00033 1.87808 A6 1.87564 0.00002 0.00000 -0.00006 -0.00006 1.87559 A7 1.97863 -0.00020 0.00000 0.00033 0.00022 1.97884 A8 1.91981 -0.00100 0.00000 -0.02229 -0.02226 1.89755 A9 1.89822 0.00115 0.00000 0.02372 0.02376 1.92199 A10 1.89877 0.00108 0.00000 0.00071 0.00059 1.89935 A11 1.91605 -0.00102 0.00000 -0.00299 -0.00313 1.91293 A12 1.84785 -0.00001 0.00000 0.00041 0.00056 1.84841 A13 1.97894 -0.00017 0.00000 -0.00004 -0.00015 1.97879 A14 1.89893 0.00107 0.00000 0.00179 0.00166 1.90058 A15 1.91607 -0.00103 0.00000 -0.00316 -0.00328 1.91279 A16 1.91917 -0.00102 0.00000 -0.02279 -0.02276 1.89642 A17 1.89848 0.00114 0.00000 0.02361 0.02365 1.92213 A18 1.84771 0.00000 0.00000 0.00051 0.00065 1.84836 A19 1.94637 -0.00002 0.00000 -0.00006 -0.00006 1.94631 A20 1.93466 0.00080 0.00000 0.00049 0.00049 1.93516 A21 1.94540 -0.00080 0.00000 -0.00062 -0.00062 1.94478 A22 1.88108 -0.00028 0.00000 -0.00019 -0.00019 1.88089 A23 1.87754 0.00029 0.00000 0.00055 0.00055 1.87809 A24 1.87565 0.00000 0.00000 -0.00016 -0.00016 1.87549 D1 3.10986 -0.00048 0.00000 0.00942 0.00942 3.11928 D2 -1.04316 0.00003 0.00000 -0.00588 -0.00580 -1.04896 D3 0.97324 0.00013 0.00000 -0.00423 -0.00431 0.96893 D4 -1.07704 -0.00030 0.00000 0.00994 0.00995 -1.06709 D5 1.05312 0.00022 0.00000 -0.00535 -0.00527 1.04785 D6 3.06953 0.00031 0.00000 -0.00370 -0.00378 3.06574 D7 1.01113 -0.00030 0.00000 0.00951 0.00952 1.02065 D8 3.14129 0.00022 0.00000 -0.00578 -0.00570 3.13559 D9 -1.12549 0.00031 0.00000 -0.00413 -0.00422 -1.12971 D10 2.82743 -0.00010 0.00000 0.00000 0.00001 2.82744 D11 0.68608 0.00054 0.00000 0.02801 0.02803 0.71411 D12 -1.32850 0.00050 0.00000 0.02814 0.02812 -1.30038 D13 0.68559 0.00054 0.00000 0.02791 0.02792 0.71351 D14 -1.45576 0.00117 0.00000 0.05592 0.05594 -1.39982 D15 2.81284 0.00114 0.00000 0.05604 0.05604 2.86888 D16 -1.32906 0.00050 0.00000 0.02865 0.02864 -1.30043 D17 2.81278 0.00114 0.00000 0.05666 0.05666 2.86943 D18 0.79819 0.00110 0.00000 0.05679 0.05675 0.85495 D19 3.11268 -0.00048 0.00000 0.01116 0.01116 3.12383 D20 -1.07455 -0.00030 0.00000 0.01121 0.01121 -1.06334 D21 1.01390 -0.00029 0.00000 0.01093 0.01093 1.02482 D22 -1.04040 0.00004 0.00000 -0.00337 -0.00329 -1.04368 D23 1.05556 0.00022 0.00000 -0.00332 -0.00324 1.05233 D24 -3.13917 0.00023 0.00000 -0.00360 -0.00352 3.14050 D25 0.97563 0.00012 0.00000 -0.00196 -0.00205 0.97359 D26 3.07159 0.00030 0.00000 -0.00191 -0.00200 3.06960 D27 -1.12314 0.00031 0.00000 -0.00219 -0.00228 -1.12542 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.043477 0.001800 NO RMS Displacement 0.014755 0.001200 NO Predicted change in Energy=-2.018455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620559 -0.652728 0.245170 2 6 0 0.389100 0.334157 0.840560 3 6 0 1.691873 -0.333936 1.308349 4 6 0 2.850008 0.652694 1.489521 5 1 0 3.757323 0.147530 1.840244 6 1 0 3.089691 1.152156 0.542873 7 1 0 2.601265 1.433177 2.219790 8 1 0 1.988356 -1.092624 0.569360 9 1 0 1.510442 -0.880096 2.244385 10 1 0 0.631653 1.092004 0.081476 11 1 0 -0.065800 0.881346 1.677746 12 1 0 -1.545699 -0.148794 -0.057376 13 1 0 -0.205700 -1.150620 -0.639635 14 1 0 -0.889144 -1.434266 0.967244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532267 0.000000 3 C 2.565019 1.537007 0.000000 4 C 3.911186 2.564895 1.532169 0.000000 5 H 4.727634 3.518398 2.186505 1.096092 0.000000 6 H 4.136688 2.837416 2.179064 1.096837 1.771490 7 H 4.316280 2.829097 2.186414 1.097415 1.770145 8 H 2.665529 2.160295 1.099825 2.152969 2.506466 9 H 2.930823 2.168535 1.098804 2.171106 2.503561 10 H 2.153815 1.099714 2.159303 2.663961 3.708789 11 H 2.171040 1.098740 2.168589 2.930810 3.896301 12 H 1.096068 2.187002 3.518714 4.728373 5.640107 13 H 1.096761 2.179295 2.839436 4.137946 4.851860 14 H 1.097421 2.185699 2.826434 4.313866 4.985365 6 7 8 9 10 6 H 0.000000 7 H 1.769063 0.000000 8 H 2.500536 3.078838 0.000000 9 H 3.085322 2.557680 1.754786 0.000000 10 H 2.501691 2.927142 2.617494 3.056080 0.000000 11 H 3.364283 2.776970 3.056899 2.430699 1.754678 12 H 4.851763 4.988529 3.711220 3.895241 2.509924 13 H 4.190549 4.767742 2.505776 3.366882 2.500105 14 H 4.764536 4.687649 2.924899 2.774204 3.078872 11 12 13 14 11 H 0.000000 12 H 2.502386 0.000000 13 H 3.085241 1.771519 0.000000 14 H 2.558275 1.770127 1.769070 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7313084 3.6062976 3.4068908 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1146736434 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001547 -0.000558 0.004192 Rot= 1.000000 0.000038 0.000017 -0.000096 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457020077 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792731 -0.000425121 0.002091848 2 6 0.001039369 0.000707209 -0.002023421 3 6 0.000432781 -0.000712830 -0.002088790 4 6 -0.000641660 0.000396509 0.002051370 5 1 0.000009701 0.000003431 0.000014474 6 1 0.000021172 -0.000009018 0.000022442 7 1 0.000010261 -0.000022869 0.000035054 8 1 -0.000005123 0.000017081 -0.000023329 9 1 0.000033161 -0.000035947 -0.000004926 10 1 -0.000066753 0.000002664 -0.000057953 11 1 -0.000022807 0.000016740 0.000009932 12 1 0.000002445 0.000035700 -0.000002288 13 1 -0.000000201 -0.000000763 -0.000010677 14 1 -0.000019615 0.000027214 -0.000013736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091848 RMS 0.000702260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044309 RMS 0.000438228 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.02D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0363D+00 4.1229D-01 Trust test= 9.96D-01 RLast= 1.37D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00302 0.01390 0.03674 0.04083 Eigenvalues --- 0.04208 0.04800 0.04954 0.05344 0.05475 Eigenvalues --- 0.07558 0.07633 0.09332 0.12157 0.12776 Eigenvalues --- 0.12894 0.14248 0.14650 0.15533 0.16417 Eigenvalues --- 0.19988 0.22984 0.28114 0.28909 0.30887 Eigenvalues --- 0.33009 0.33119 0.33393 0.33455 0.33591 Eigenvalues --- 0.33866 0.34089 0.34303 0.34472 0.34986 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.34115430D-07 EMin= 2.93265180D-03 Quartic linear search produced a step of 0.01381. Iteration 1 RMS(Cart)= 0.00124958 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89557 -0.00004 0.00000 -0.00002 -0.00003 2.89554 R2 2.07127 0.00002 0.00000 0.00007 0.00007 2.07134 R3 2.07258 0.00001 0.00000 0.00000 0.00000 2.07258 R4 2.07382 -0.00002 0.00000 -0.00006 -0.00006 2.07376 R5 2.90452 0.00005 -0.00003 0.00015 0.00012 2.90464 R6 2.07816 0.00003 0.00000 0.00005 0.00005 2.07821 R7 2.07632 0.00003 0.00000 0.00005 0.00006 2.07637 R8 2.89538 0.00003 0.00000 0.00016 0.00015 2.89553 R9 2.07837 0.00000 0.00000 0.00001 0.00001 2.07838 R10 2.07644 0.00001 0.00001 -0.00001 -0.00001 2.07643 R11 2.07131 0.00001 0.00000 0.00005 0.00005 2.07136 R12 2.07272 -0.00002 0.00000 -0.00006 -0.00006 2.07266 R13 2.07381 0.00000 0.00000 0.00002 0.00001 2.07383 A1 1.94691 -0.00006 0.00001 -0.00038 -0.00038 1.94653 A2 1.93544 0.00001 0.00001 0.00000 0.00001 1.93544 A3 1.94366 0.00002 -0.00002 0.00028 0.00027 1.94392 A4 1.88105 0.00001 0.00000 0.00001 0.00001 1.88106 A5 1.87808 0.00001 0.00000 -0.00008 -0.00007 1.87801 A6 1.87559 0.00000 0.00000 0.00018 0.00018 1.87577 A7 1.97884 -0.00014 0.00000 -0.00072 -0.00072 1.97813 A8 1.89755 0.00082 -0.00031 -0.00026 -0.00057 1.89698 A9 1.92199 -0.00078 0.00033 -0.00017 0.00016 1.92215 A10 1.89935 0.00007 0.00001 0.00048 0.00049 1.89984 A11 1.91293 0.00009 -0.00004 0.00052 0.00048 1.91341 A12 1.84841 -0.00003 0.00001 0.00020 0.00021 1.84862 A13 1.97879 -0.00005 0.00000 -0.00017 -0.00017 1.97862 A14 1.90058 -0.00004 0.00002 -0.00056 -0.00054 1.90004 A15 1.91279 0.00009 -0.00005 0.00075 0.00071 1.91350 A16 1.89642 0.00085 -0.00031 0.00006 -0.00026 1.89616 A17 1.92213 -0.00082 0.00033 -0.00010 0.00023 1.92236 A18 1.84836 -0.00002 0.00001 0.00001 0.00002 1.84838 A19 1.94631 0.00000 0.00000 -0.00009 -0.00009 1.94622 A20 1.93516 0.00004 0.00001 0.00026 0.00027 1.93542 A21 1.94478 -0.00001 -0.00001 -0.00005 -0.00006 1.94473 A22 1.88089 -0.00002 0.00000 -0.00010 -0.00010 1.88078 A23 1.87809 -0.00001 0.00001 -0.00029 -0.00028 1.87780 A24 1.87549 0.00001 0.00000 0.00027 0.00026 1.87575 D1 3.11928 -0.00038 0.00013 0.00201 0.00214 3.12142 D2 -1.04896 0.00020 -0.00008 0.00197 0.00189 -1.04707 D3 0.96893 0.00020 -0.00006 0.00197 0.00191 0.97084 D4 -1.06709 -0.00039 0.00014 0.00176 0.00190 -1.06519 D5 1.04785 0.00018 -0.00007 0.00172 0.00165 1.04950 D6 3.06574 0.00019 -0.00005 0.00172 0.00167 3.06741 D7 1.02065 -0.00036 0.00013 0.00218 0.00231 1.02295 D8 3.13559 0.00021 -0.00008 0.00213 0.00205 3.13764 D9 -1.12971 0.00021 -0.00006 0.00213 0.00207 -1.12763 D10 2.82744 0.00204 0.00000 0.00000 0.00000 2.82744 D11 0.71411 0.00102 0.00039 0.00043 0.00082 0.71493 D12 -1.30038 0.00101 0.00039 0.00032 0.00071 -1.29967 D13 0.71351 0.00105 0.00039 0.00046 0.00085 0.71435 D14 -1.39982 0.00002 0.00077 0.00090 0.00167 -1.39815 D15 2.86888 0.00002 0.00077 0.00078 0.00156 2.87044 D16 -1.30043 0.00099 0.00040 -0.00033 0.00006 -1.30036 D17 2.86943 -0.00003 0.00078 0.00010 0.00089 2.87032 D18 0.85495 -0.00004 0.00078 -0.00001 0.00077 0.85572 D19 3.12383 -0.00036 0.00015 0.00134 0.00150 3.12533 D20 -1.06334 -0.00036 0.00015 0.00133 0.00148 -1.06186 D21 1.02482 -0.00033 0.00015 0.00180 0.00196 1.02678 D22 -1.04368 0.00016 -0.00005 0.00056 0.00052 -1.04317 D23 1.05233 0.00017 -0.00004 0.00055 0.00050 1.05283 D24 3.14050 0.00019 -0.00005 0.00102 0.00098 3.14147 D25 0.97359 0.00018 -0.00003 0.00055 0.00052 0.97411 D26 3.06960 0.00018 -0.00003 0.00054 0.00051 3.07010 D27 -1.12542 0.00020 -0.00003 0.00101 0.00098 -1.12444 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003301 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-3.457149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620227 -0.652914 0.245465 2 6 0 0.388966 0.334532 0.840680 3 6 0 1.691662 -0.333901 1.308404 4 6 0 2.849929 0.652712 1.489514 5 1 0 3.757632 0.147156 1.838741 6 1 0 3.088795 1.153401 0.543346 7 1 0 2.601962 1.432048 2.221281 8 1 0 1.987927 -1.091900 0.568613 9 1 0 1.510721 -0.880889 2.244046 10 1 0 0.631058 1.091895 0.080927 11 1 0 -0.066155 0.881998 1.677605 12 1 0 -1.544600 -0.148729 -0.059123 13 1 0 -0.204391 -1.152253 -0.638066 14 1 0 -0.890468 -1.433158 0.968272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532254 0.000000 3 C 2.564457 1.537071 0.000000 4 C 3.910792 2.564871 1.532249 0.000000 5 H 4.726974 3.518401 2.186528 1.096116 0.000000 6 H 4.136224 2.836905 2.179303 1.096805 1.771417 7 H 4.316644 2.829832 2.186450 1.097422 1.769988 8 H 2.664508 2.159955 1.099830 2.152853 2.506060 9 H 2.930399 2.169106 1.098801 2.171342 2.503948 10 H 2.153403 1.099742 2.159739 2.664655 3.709165 11 H 2.171169 1.098770 2.169019 2.931125 3.897089 12 H 1.096103 2.186747 3.518212 4.727840 5.639424 13 H 1.096762 2.179288 2.837863 4.136831 4.849811 14 H 1.097388 2.185854 2.826916 4.314292 4.985974 6 7 8 9 10 6 H 0.000000 7 H 1.769214 0.000000 8 H 2.500785 3.078743 0.000000 9 H 3.085617 2.557538 1.754801 0.000000 10 H 2.501616 2.929382 2.616847 3.056921 0.000000 11 H 3.363616 2.777946 3.057023 2.432112 1.754863 12 H 4.850450 4.989296 3.709767 3.895592 2.508436 13 H 4.190090 4.767609 2.503194 3.364792 2.500226 14 H 4.765017 4.687910 2.925977 2.774583 3.078687 11 12 13 14 11 H 0.000000 12 H 2.502882 0.000000 13 H 3.085388 1.771552 0.000000 14 H 2.557849 1.770081 1.769162 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7243793 3.6069508 3.4073535 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1159105592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000040 -0.000015 0.000145 Rot= 1.000000 0.000015 -0.000004 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.457020438 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906590 -0.000346243 0.002080680 2 6 0.001022659 0.000574115 -0.002015491 3 6 0.000509786 -0.000573381 -0.002224285 4 6 -0.000620034 0.000331738 0.002161582 5 1 0.000005405 0.000001816 0.000008023 6 1 -0.000003056 -0.000004203 0.000008835 7 1 0.000003578 -0.000002648 0.000006383 8 1 0.000000240 -0.000000323 -0.000001839 9 1 -0.000002575 0.000006667 -0.000004466 10 1 -0.000000415 0.000001469 0.000002241 11 1 -0.000003782 0.000001202 -0.000004885 12 1 -0.000001699 0.000001077 -0.000006823 13 1 -0.000001443 0.000001556 -0.000005267 14 1 -0.000002073 0.000007158 -0.000004686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224285 RMS 0.000714013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077912 RMS 0.000444239 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-07 DEPred=-3.46D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.57D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00281 0.00296 0.01378 0.03715 0.04104 Eigenvalues --- 0.04213 0.04795 0.04931 0.05272 0.05424 Eigenvalues --- 0.07489 0.07652 0.09327 0.12403 0.12794 Eigenvalues --- 0.12901 0.14226 0.14677 0.15550 0.16418 Eigenvalues --- 0.19773 0.23464 0.28120 0.29083 0.31173 Eigenvalues --- 0.33012 0.33089 0.33388 0.33447 0.33593 Eigenvalues --- 0.33864 0.34065 0.34263 0.34443 0.35040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.02443936D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04188 -0.04188 Iteration 1 RMS(Cart)= 0.00020367 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89554 0.00001 0.00000 0.00005 0.00005 2.89559 R2 2.07134 0.00000 0.00000 0.00001 0.00001 2.07135 R3 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R4 2.07376 -0.00001 0.00000 -0.00002 -0.00003 2.07374 R5 2.90464 0.00000 0.00001 0.00001 0.00001 2.90465 R6 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R7 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07637 R8 2.89553 0.00000 0.00001 -0.00001 0.00000 2.89553 R9 2.07838 0.00000 0.00000 0.00001 0.00001 2.07838 R10 2.07643 -0.00001 0.00000 -0.00002 -0.00002 2.07641 R11 2.07136 0.00001 0.00000 0.00002 0.00002 2.07138 R12 2.07266 -0.00001 0.00000 -0.00003 -0.00003 2.07263 R13 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A1 1.94653 0.00000 -0.00002 -0.00004 -0.00006 1.94648 A2 1.93544 0.00000 0.00000 0.00002 0.00002 1.93546 A3 1.94392 0.00000 0.00001 0.00003 0.00004 1.94397 A4 1.88106 0.00000 0.00000 -0.00005 -0.00005 1.88101 A5 1.87801 0.00000 0.00000 -0.00001 -0.00001 1.87800 A6 1.87577 0.00000 0.00001 0.00005 0.00006 1.87583 A7 1.97813 0.00000 -0.00003 0.00004 0.00001 1.97813 A8 1.89698 0.00084 -0.00002 0.00000 -0.00003 1.89696 A9 1.92215 -0.00083 0.00001 -0.00002 -0.00001 1.92214 A10 1.89984 -0.00002 0.00002 -0.00004 -0.00002 1.89982 A11 1.91341 0.00004 0.00002 0.00006 0.00008 1.91348 A12 1.84862 -0.00001 0.00001 -0.00003 -0.00002 1.84859 A13 1.97862 0.00002 -0.00001 0.00008 0.00007 1.97870 A14 1.90004 -0.00003 -0.00002 -0.00001 -0.00003 1.90001 A15 1.91350 0.00003 0.00003 -0.00007 -0.00004 1.91345 A16 1.89616 0.00083 -0.00001 0.00001 0.00000 1.89616 A17 1.92236 -0.00083 0.00001 -0.00003 -0.00001 1.92235 A18 1.84838 0.00000 0.00000 0.00001 0.00001 1.84839 A19 1.94622 0.00000 0.00000 -0.00001 -0.00002 1.94620 A20 1.93542 0.00000 0.00001 0.00001 0.00002 1.93544 A21 1.94473 0.00000 0.00000 0.00002 0.00002 1.94474 A22 1.88078 0.00000 0.00000 0.00001 0.00001 1.88079 A23 1.87780 -0.00001 -0.00001 -0.00006 -0.00007 1.87773 A24 1.87575 0.00000 0.00001 0.00003 0.00004 1.87580 D1 3.12142 -0.00038 0.00009 0.00041 0.00050 3.12193 D2 -1.04707 0.00019 0.00008 0.00038 0.00046 -1.04661 D3 0.97084 0.00020 0.00008 0.00033 0.00041 0.97124 D4 -1.06519 -0.00038 0.00008 0.00033 0.00041 -1.06478 D5 1.04950 0.00018 0.00007 0.00030 0.00037 1.04987 D6 3.06741 0.00019 0.00007 0.00025 0.00032 3.06773 D7 1.02295 -0.00038 0.00010 0.00043 0.00052 1.02348 D8 3.13764 0.00019 0.00009 0.00039 0.00048 3.13812 D9 -1.12763 0.00020 0.00009 0.00034 0.00043 -1.12720 D10 2.82744 0.00208 0.00000 0.00000 0.00000 2.82744 D11 0.71493 0.00102 0.00003 -0.00006 -0.00003 0.71490 D12 -1.29967 0.00103 0.00003 -0.00003 0.00000 -1.29966 D13 0.71435 0.00103 0.00004 0.00001 0.00005 0.71440 D14 -1.39815 -0.00003 0.00007 -0.00005 0.00002 -1.39813 D15 2.87044 -0.00003 0.00007 -0.00002 0.00005 2.87049 D16 -1.30036 0.00103 0.00000 0.00004 0.00005 -1.30032 D17 2.87032 -0.00003 0.00004 -0.00002 0.00002 2.87034 D18 0.85572 -0.00002 0.00003 0.00001 0.00005 0.85577 D19 3.12533 -0.00039 0.00006 0.00006 0.00012 3.12545 D20 -1.06186 -0.00038 0.00006 0.00007 0.00014 -1.06173 D21 1.02678 -0.00038 0.00008 0.00013 0.00021 1.02699 D22 -1.04317 0.00018 0.00002 0.00011 0.00013 -1.04304 D23 1.05283 0.00018 0.00002 0.00012 0.00015 1.05297 D24 3.14147 0.00019 0.00004 0.00018 0.00022 -3.14149 D25 0.97411 0.00020 0.00002 0.00011 0.00013 0.97424 D26 3.07010 0.00020 0.00002 0.00013 0.00015 3.07025 D27 -1.12444 0.00020 0.00004 0.00019 0.00023 -1.12421 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-6.536543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5282 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8927 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3786 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7769 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6018 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4736 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3383 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.6891 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 110.131 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 108.8528 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.6302 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.918 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3667 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8645 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.6353 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6419 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 110.1432 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 105.9045 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5101 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8916 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4246 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7609 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5902 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4727 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.8443 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -59.9928 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.6248 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.0309 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 60.132 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.7496 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.6109 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.7737 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.6086 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 162.0001 -DE/DX = 0.0021 ! ! D11 D(1,2,3,8) 40.9626 -DE/DX = 0.001 ! ! D12 D(1,2,3,9) -74.4653 -DE/DX = 0.001 ! ! D13 D(10,2,3,4) 40.9295 -DE/DX = 0.001 ! ! D14 D(10,2,3,8) -80.1081 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 164.464 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -74.5053 -DE/DX = 0.001 ! ! D17 D(11,2,3,8) 164.4571 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 49.0293 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0681 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.8403 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.8302 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -59.769 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.3226 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -180.0069 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.8122 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.9039 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.4256 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902322 RMS(Int)= 0.00637122 Iteration 2 RMS(Cart)= 0.00006525 RMS(Int)= 0.00637113 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637113 Iteration 1 RMS(Cart)= 0.00593280 RMS(Int)= 0.00419271 Iteration 2 RMS(Cart)= 0.00390226 RMS(Int)= 0.00464046 Iteration 3 RMS(Cart)= 0.00256713 RMS(Int)= 0.00533409 Iteration 4 RMS(Cart)= 0.00168900 RMS(Int)= 0.00590547 Iteration 5 RMS(Cart)= 0.00111132 RMS(Int)= 0.00631745 Iteration 6 RMS(Cart)= 0.00073126 RMS(Int)= 0.00660109 Iteration 7 RMS(Cart)= 0.00048119 RMS(Int)= 0.00679246 Iteration 8 RMS(Cart)= 0.00031665 RMS(Int)= 0.00692026 Iteration 9 RMS(Cart)= 0.00020837 RMS(Int)= 0.00700512 Iteration 10 RMS(Cart)= 0.00013712 RMS(Int)= 0.00706128 Iteration 11 RMS(Cart)= 0.00009023 RMS(Int)= 0.00709837 Iteration 12 RMS(Cart)= 0.00005938 RMS(Int)= 0.00712283 Iteration 13 RMS(Cart)= 0.00003908 RMS(Int)= 0.00713896 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00714958 Iteration 15 RMS(Cart)= 0.00001692 RMS(Int)= 0.00715657 Iteration 16 RMS(Cart)= 0.00001114 RMS(Int)= 0.00716117 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.00716421 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00716620 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716751 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00716838 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716895 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628572 -0.655190 0.257260 2 6 0 0.399617 0.335865 0.812858 3 6 0 1.701146 -0.335223 1.280050 4 6 0 2.848920 0.654965 1.503879 5 1 0 3.752402 0.148535 1.862702 6 1 0 3.104309 1.174787 0.572435 7 1 0 2.580626 1.418871 2.244733 8 1 0 1.995153 -1.093315 0.539448 9 1 0 1.520332 -0.882482 2.215548 10 1 0 0.643853 1.093382 0.053945 11 1 0 -0.055547 0.883538 1.649619 12 1 0 -1.555642 -0.150032 -0.037402 13 1 0 -0.234765 -1.173755 -0.625335 14 1 0 -0.889023 -1.419946 0.999964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532336 0.000000 3 C 2.564384 1.537077 0.000000 4 C 3.919632 2.564843 1.532305 0.000000 5 H 4.734591 3.518299 2.186585 1.096132 0.000000 6 H 4.169238 2.841997 2.179384 1.096825 1.771441 7 H 4.307056 2.824884 2.186537 1.097451 1.769961 8 H 2.674980 2.159408 1.099834 2.171527 2.526086 9 H 2.916221 2.169772 1.098791 2.152989 2.483874 10 H 2.172074 1.099742 2.159194 2.675228 3.718523 11 H 2.152837 1.098767 2.169776 2.917090 3.884083 12 H 1.096116 2.186796 3.518046 4.735371 5.645783 13 H 1.096799 2.179402 2.842777 4.169758 4.882241 14 H 1.097404 2.185973 2.822065 4.304812 4.974663 6 7 8 9 10 6 H 0.000000 7 H 1.769294 0.000000 8 H 2.524995 3.092224 0.000000 9 H 3.072646 2.534028 1.754769 0.000000 10 H 2.515811 2.942208 2.615983 3.056924 0.000000 11 H 3.351095 2.755023 3.057089 2.433618 1.754814 12 H 4.882846 4.977782 3.718963 3.882510 2.528280 13 H 4.254376 4.783872 2.517087 3.351988 2.524539 14 H 4.781435 4.652612 2.938917 2.751637 3.092164 11 12 13 14 11 H 0.000000 12 H 2.482860 0.000000 13 H 3.072457 1.771550 0.000000 14 H 2.534319 1.770083 1.769255 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9610356 3.6007723 3.3945269 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0902944181 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002977 -0.000135 -0.008320 Rot= 1.000000 0.000007 -0.000005 -0.000026 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457176066 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384531 0.000052815 -0.000704549 2 6 -0.000431262 -0.000055330 0.001527454 3 6 -0.000635547 0.000051567 0.001439691 4 6 0.000129580 -0.000063802 -0.000776277 5 1 -0.000005137 -0.000004899 -0.000081884 6 1 0.000379410 0.000340133 0.000058566 7 1 -0.000364752 -0.000361557 -0.000091679 8 1 0.001628077 0.001129628 -0.000084197 9 1 -0.001500378 -0.001196078 -0.000588639 10 1 -0.001198864 -0.001124335 -0.001097712 11 1 0.001534697 0.001191284 0.000495567 12 1 0.000055136 0.000004952 -0.000062541 13 1 -0.000324675 -0.000319162 -0.000187029 14 1 0.000349184 0.000354783 0.000153229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628077 RMS 0.000743590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243096 RMS 0.000568441 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00296 0.01378 0.03719 0.04106 Eigenvalues --- 0.04198 0.04794 0.04931 0.05272 0.05423 Eigenvalues --- 0.07482 0.07647 0.09338 0.12401 0.12793 Eigenvalues --- 0.12897 0.14225 0.14682 0.15551 0.16414 Eigenvalues --- 0.19789 0.23481 0.28119 0.29088 0.31156 Eigenvalues --- 0.33012 0.33086 0.33389 0.33447 0.33593 Eigenvalues --- 0.33865 0.34065 0.34264 0.34448 0.35037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87690118D-04 EMin= 2.80967905D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01556773 RMS(Int)= 0.00019857 Iteration 2 RMS(Cart)= 0.00018811 RMS(Int)= 0.00005690 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005690 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 -0.00008 0.00000 0.00023 0.00023 2.89593 R2 2.07136 -0.00003 0.00000 0.00005 0.00005 2.07141 R3 2.07265 0.00018 0.00000 -0.00001 -0.00001 2.07264 R4 2.07379 -0.00023 0.00000 -0.00036 -0.00036 2.07343 R5 2.90465 -0.00030 0.00000 -0.00207 -0.00207 2.90259 R6 2.07821 -0.00028 0.00000 0.00001 0.00001 2.07822 R7 2.07637 0.00034 0.00000 0.00024 0.00024 2.07661 R8 2.89564 -0.00009 0.00000 -0.00026 -0.00026 2.89538 R9 2.07838 -0.00029 0.00000 0.00006 0.00006 2.07845 R10 2.07641 0.00034 0.00000 0.00022 0.00022 2.07664 R11 2.07139 -0.00003 0.00000 0.00009 0.00009 2.07148 R12 2.07270 0.00020 0.00000 -0.00017 -0.00017 2.07253 R13 2.07388 -0.00023 0.00000 -0.00019 -0.00019 2.07369 A1 1.94649 -0.00001 0.00000 -0.00041 -0.00041 1.94608 A2 1.93546 0.00080 0.00000 0.00097 0.00097 1.93644 A3 1.94397 -0.00081 0.00000 -0.00061 -0.00061 1.94336 A4 1.88100 -0.00028 0.00000 -0.00065 -0.00065 1.88034 A5 1.87797 0.00030 0.00000 0.00018 0.00018 1.87815 A6 1.87585 0.00001 0.00000 0.00053 0.00053 1.87637 A7 1.97795 -0.00015 0.00000 0.00024 0.00013 1.97808 A8 1.92229 -0.00113 0.00000 -0.02232 -0.02229 1.90001 A9 1.89709 0.00124 0.00000 0.02315 0.02318 1.92028 A10 1.89910 0.00107 0.00000 0.00094 0.00082 1.89992 A11 1.91444 -0.00103 0.00000 -0.00230 -0.00243 1.91201 A12 1.84855 -0.00001 0.00000 0.00023 0.00037 1.84892 A13 1.97853 -0.00014 0.00000 0.00066 0.00056 1.97908 A14 1.89929 0.00107 0.00000 0.00140 0.00129 1.90058 A15 1.91441 -0.00103 0.00000 -0.00336 -0.00349 1.91092 A16 1.92148 -0.00113 0.00000 -0.02229 -0.02226 1.89923 A17 1.89731 0.00124 0.00000 0.02303 0.02307 1.92038 A18 1.84834 0.00000 0.00000 0.00049 0.00063 1.84897 A19 1.94621 -0.00002 0.00000 -0.00025 -0.00025 1.94597 A20 1.93545 0.00082 0.00000 0.00105 0.00105 1.93649 A21 1.94475 -0.00081 0.00000 -0.00069 -0.00069 1.94405 A22 1.88078 -0.00029 0.00000 -0.00021 -0.00021 1.88056 A23 1.87771 0.00030 0.00000 -0.00025 -0.00025 1.87746 A24 1.87582 0.00000 0.00000 0.00035 0.00035 1.87617 D1 3.11036 -0.00042 0.00000 0.01509 0.01509 3.12545 D2 -1.04088 0.00002 0.00000 -0.00003 0.00005 -1.04083 D3 0.97708 0.00010 0.00000 0.00113 0.00104 0.97813 D4 -1.07636 -0.00025 0.00000 0.01464 0.01465 -1.06171 D5 1.05559 0.00020 0.00000 -0.00047 -0.00039 1.05520 D6 3.07356 0.00028 0.00000 0.00068 0.00060 3.07416 D7 1.01193 -0.00024 0.00000 0.01556 0.01556 1.02749 D8 -3.13931 0.00020 0.00000 0.00044 0.00052 -3.13879 D9 -1.12135 0.00028 0.00000 0.00159 0.00151 -1.11983 D10 2.89026 -0.00039 0.00000 0.00000 0.00001 2.89027 D11 0.74595 0.00039 0.00000 0.02720 0.02721 0.77317 D12 -1.26868 0.00036 0.00000 0.02767 0.02765 -1.24102 D13 0.74545 0.00039 0.00000 0.02784 0.02786 0.77331 D14 -1.39886 0.00116 0.00000 0.05504 0.05507 -1.34379 D15 2.86970 0.00113 0.00000 0.05551 0.05551 2.92520 D16 -1.26933 0.00036 0.00000 0.02830 0.02829 -1.24105 D17 2.86954 0.00113 0.00000 0.05550 0.05549 2.92504 D18 0.85492 0.00111 0.00000 0.05596 0.05593 0.91085 D19 3.11387 -0.00043 0.00000 0.01256 0.01257 3.12644 D20 -1.07332 -0.00025 0.00000 0.01283 0.01284 -1.06048 D21 1.01544 -0.00024 0.00000 0.01352 0.01352 1.02896 D22 -1.03731 0.00002 0.00000 -0.00165 -0.00158 -1.03889 D23 1.05869 0.00020 0.00000 -0.00138 -0.00131 1.05739 D24 -3.13574 0.00021 0.00000 -0.00070 -0.00062 -3.13636 D25 0.98009 0.00010 0.00000 -0.00026 -0.00034 0.97974 D26 3.07609 0.00027 0.00000 0.00001 -0.00007 3.07602 D27 -1.11834 0.00028 0.00000 0.00069 0.00061 -1.11773 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.041554 0.001800 NO RMS Displacement 0.015577 0.001200 NO Predicted change in Energy=-1.974928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629417 -0.656317 0.261426 2 6 0 0.398383 0.335305 0.817069 3 6 0 1.699642 -0.334430 1.283359 4 6 0 2.847125 0.655852 1.507335 5 1 0 3.754516 0.147572 1.853605 6 1 0 3.094271 1.186092 0.579654 7 1 0 2.583178 1.410890 2.258617 8 1 0 2.010205 -1.072709 0.529565 9 1 0 1.509337 -0.904355 2.203451 10 1 0 0.637919 1.073234 0.037632 11 1 0 -0.039914 0.905527 1.647920 12 1 0 -1.551047 -0.149249 -0.046812 13 1 0 -0.230919 -1.185617 -0.612646 14 1 0 -0.900469 -1.411794 1.009531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532458 0.000000 3 C 2.563683 1.535983 0.000000 4 C 3.919237 2.564284 1.532169 0.000000 5 H 4.732879 3.517568 2.186325 1.096180 0.000000 6 H 4.166724 2.836903 2.179949 1.096735 1.771271 7 H 4.310787 2.829889 2.185843 1.097349 1.769758 8 H 2.685681 2.159429 1.099868 2.155085 2.506948 9 H 2.899527 2.166340 1.098909 2.169908 2.503951 10 H 2.155823 1.099746 2.158845 2.686043 3.723948 11 H 2.170078 1.098895 2.167130 2.901223 3.874855 12 H 1.096143 2.186632 3.517190 4.733654 5.643464 13 H 1.096795 2.180208 2.836620 4.166495 4.872728 14 H 1.097213 2.185501 2.827768 4.308994 4.981262 6 7 8 9 10 6 H 0.000000 7 H 1.769370 0.000000 8 H 2.505971 3.079965 0.000000 9 H 3.085239 2.552751 1.755308 0.000000 10 H 2.517973 2.971670 2.594271 3.059576 0.000000 11 H 3.323105 2.740247 3.060576 2.446317 1.755167 12 H 4.873866 4.984060 3.723910 3.872960 2.508619 13 H 4.254817 4.785931 2.517942 3.322349 2.506022 14 H 4.784533 4.654413 2.969406 2.736806 3.080031 11 12 13 14 11 H 0.000000 12 H 2.503636 0.000000 13 H 3.085373 1.771147 0.000000 14 H 2.553052 1.770066 1.769438 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9723289 3.6019611 3.3960636 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1114626828 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001644 -0.000632 0.004376 Rot= 1.000000 0.000017 -0.000041 -0.000139 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457372692 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679847 -0.000044410 0.001688718 2 6 0.000818640 0.000436053 -0.001824178 3 6 0.000372276 -0.000515645 -0.001762633 4 6 -0.000533692 0.000169663 0.001887470 5 1 -0.000036975 0.000004995 -0.000045221 6 1 0.000020145 0.000056493 -0.000042921 7 1 -0.000036883 0.000017759 -0.000017657 8 1 0.000023937 0.000040816 0.000015775 9 1 0.000045258 -0.000072448 0.000029857 10 1 -0.000062008 -0.000011652 -0.000039956 11 1 0.000009281 0.000004694 0.000030908 12 1 0.000018540 -0.000011865 0.000028368 13 1 0.000023855 -0.000019480 0.000025699 14 1 0.000017473 -0.000054973 0.000025772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887470 RMS 0.000596147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716978 RMS 0.000369305 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-1.97D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0363D+00 4.1017D-01 Trust test= 9.96D-01 RLast= 1.37D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00296 0.01396 0.03718 0.04101 Eigenvalues --- 0.04210 0.04795 0.04933 0.05274 0.05419 Eigenvalues --- 0.07483 0.07663 0.09289 0.12404 0.12794 Eigenvalues --- 0.12899 0.14227 0.14675 0.15497 0.16416 Eigenvalues --- 0.19778 0.23457 0.28128 0.29085 0.31153 Eigenvalues --- 0.33011 0.33068 0.33387 0.33449 0.33593 Eigenvalues --- 0.33858 0.34067 0.34265 0.34445 0.35046 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.78126297D-07 EMin= 2.81374063D-03 Quartic linear search produced a step of 0.01390. Iteration 1 RMS(Cart)= 0.00054468 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89593 -0.00014 0.00000 -0.00045 -0.00045 2.89548 R2 2.07141 -0.00003 0.00000 -0.00007 -0.00007 2.07134 R3 2.07264 -0.00001 0.00000 -0.00002 -0.00002 2.07263 R4 2.07343 0.00005 -0.00001 0.00017 0.00017 2.07360 R5 2.90259 0.00003 -0.00003 0.00010 0.00007 2.90266 R6 2.07822 0.00001 0.00000 0.00001 0.00001 2.07823 R7 2.07661 0.00002 0.00000 0.00007 0.00007 2.07668 R8 2.89538 -0.00002 0.00000 0.00006 0.00006 2.89544 R9 2.07845 -0.00003 0.00000 -0.00010 -0.00010 2.07835 R10 2.07664 0.00006 0.00000 0.00012 0.00012 2.07676 R11 2.07148 -0.00005 0.00000 -0.00012 -0.00012 2.07137 R12 2.07253 0.00007 0.00000 0.00019 0.00019 2.07272 R13 2.07369 0.00001 0.00000 0.00002 0.00002 2.07371 A1 1.94608 0.00000 -0.00001 0.00031 0.00030 1.94638 A2 1.93644 -0.00001 0.00001 -0.00013 -0.00012 1.93632 A3 1.94336 -0.00002 -0.00001 -0.00015 -0.00016 1.94320 A4 1.88034 0.00003 -0.00001 0.00029 0.00028 1.88063 A5 1.87815 0.00001 0.00000 0.00004 0.00004 1.87819 A6 1.87637 -0.00001 0.00001 -0.00036 -0.00035 1.87602 A7 1.97808 -0.00007 0.00000 -0.00035 -0.00035 1.97774 A8 1.90001 0.00067 -0.00031 -0.00002 -0.00033 1.89967 A9 1.92028 -0.00065 0.00032 -0.00001 0.00031 1.92059 A10 1.89992 0.00006 0.00001 0.00044 0.00045 1.90037 A11 1.91201 0.00002 -0.00003 -0.00013 -0.00017 1.91184 A12 1.84892 -0.00001 0.00001 0.00011 0.00012 1.84904 A13 1.97908 -0.00015 0.00001 -0.00066 -0.00066 1.97843 A14 1.90058 0.00003 0.00002 0.00000 0.00001 1.90059 A15 1.91092 0.00012 -0.00005 0.00085 0.00080 1.91172 A16 1.89923 0.00072 -0.00031 -0.00009 -0.00040 1.89883 A17 1.92038 -0.00066 0.00032 -0.00003 0.00029 1.92067 A18 1.84897 -0.00004 0.00001 -0.00002 -0.00001 1.84896 A19 1.94597 -0.00002 0.00000 0.00010 0.00009 1.94606 A20 1.93649 0.00003 0.00001 -0.00004 -0.00003 1.93646 A21 1.94405 -0.00003 -0.00001 -0.00010 -0.00011 1.94395 A22 1.88056 -0.00001 0.00000 -0.00009 -0.00009 1.88047 A23 1.87746 0.00004 0.00000 0.00038 0.00038 1.87784 A24 1.87617 -0.00001 0.00000 -0.00025 -0.00024 1.87593 D1 3.12545 -0.00035 0.00021 -0.00131 -0.00110 3.12434 D2 -1.04083 0.00016 0.00000 -0.00100 -0.00100 -1.04183 D3 0.97813 0.00016 0.00001 -0.00089 -0.00087 0.97725 D4 -1.06171 -0.00032 0.00020 -0.00083 -0.00062 -1.06233 D5 1.05520 0.00018 -0.00001 -0.00051 -0.00052 1.05468 D6 3.07416 0.00019 0.00001 -0.00040 -0.00039 3.07376 D7 1.02749 -0.00036 0.00022 -0.00147 -0.00125 1.02623 D8 -3.13879 0.00015 0.00001 -0.00116 -0.00115 -3.13994 D9 -1.11983 0.00016 0.00002 -0.00104 -0.00102 -1.12085 D10 2.89027 0.00172 0.00000 0.00000 0.00000 2.89027 D11 0.77317 0.00088 0.00038 0.00056 0.00094 0.77410 D12 -1.24102 0.00084 0.00038 0.00013 0.00051 -1.24051 D13 0.77331 0.00087 0.00039 -0.00005 0.00034 0.77365 D14 -1.34379 0.00003 0.00077 0.00051 0.00127 -1.34252 D15 2.92520 -0.00001 0.00077 0.00007 0.00085 2.92605 D16 -1.24105 0.00084 0.00039 -0.00036 0.00004 -1.24101 D17 2.92504 0.00000 0.00077 0.00020 0.00097 2.92601 D18 0.91085 -0.00004 0.00078 -0.00023 0.00054 0.91139 D19 3.12644 -0.00029 0.00017 0.00077 0.00095 3.12738 D20 -1.06048 -0.00029 0.00018 0.00070 0.00087 -1.05960 D21 1.02896 -0.00031 0.00019 0.00029 0.00048 1.02944 D22 -1.03889 0.00016 -0.00002 0.00026 0.00024 -1.03864 D23 1.05739 0.00016 -0.00002 0.00019 0.00017 1.05756 D24 -3.13636 0.00014 -0.00001 -0.00022 -0.00023 -3.13659 D25 0.97974 0.00016 0.00000 0.00017 0.00016 0.97990 D26 3.07602 0.00015 0.00000 0.00009 0.00009 3.07610 D27 -1.11773 0.00014 0.00001 -0.00032 -0.00031 -1.11804 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-3.205810D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = -0.0001 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0972 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0989 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0001 ! ! R13 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.502 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9496 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3466 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7357 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6101 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5082 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3359 -DE/DX = -0.0001 ! ! A8 A(1,2,10) 108.8623 -DE/DX = 0.0007 ! ! A9 A(1,2,11) 110.0237 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 108.8571 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 109.5501 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9354 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3931 -DE/DX = -0.0001 ! ! A14 A(2,3,8) 108.8953 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4877 -DE/DX = 0.0001 ! ! A16 A(4,3,8) 108.8177 -DE/DX = 0.0007 ! ! A17 A(4,3,9) 110.0295 -DE/DX = -0.0007 ! ! A18 A(8,3,9) 105.9383 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4956 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9528 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3861 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7483 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5705 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4966 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.0749 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -59.6353 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 56.0425 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -60.8314 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 60.4584 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 176.1362 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.8707 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -179.8394 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.1617 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 165.6002 -DE/DX = 0.0017 ! ! D11 D(1,2,3,8) 44.2991 -DE/DX = 0.0009 ! ! D12 D(1,2,3,9) -71.1054 -DE/DX = 0.0008 ! ! D13 D(10,2,3,4) 44.3074 -DE/DX = 0.0009 ! ! D14 D(10,2,3,8) -76.9936 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 167.6019 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -71.1067 -DE/DX = 0.0008 ! ! D17 D(11,2,3,8) 167.5923 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 52.1878 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1316 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.7609 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.9551 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -59.5238 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.5837 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -179.7003 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.1352 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 176.2427 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.0413 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00900975 RMS(Int)= 0.00637140 Iteration 2 RMS(Cart)= 0.00006551 RMS(Int)= 0.00637131 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637131 Iteration 1 RMS(Cart)= 0.00592557 RMS(Int)= 0.00419323 Iteration 2 RMS(Cart)= 0.00389827 RMS(Int)= 0.00464101 Iteration 3 RMS(Cart)= 0.00256492 RMS(Int)= 0.00533476 Iteration 4 RMS(Cart)= 0.00168777 RMS(Int)= 0.00590628 Iteration 5 RMS(Cart)= 0.00111066 RMS(Int)= 0.00631840 Iteration 6 RMS(Cart)= 0.00073091 RMS(Int)= 0.00660218 Iteration 7 RMS(Cart)= 0.00048101 RMS(Int)= 0.00679365 Iteration 8 RMS(Cart)= 0.00031656 RMS(Int)= 0.00692153 Iteration 9 RMS(Cart)= 0.00020833 RMS(Int)= 0.00700645 Iteration 10 RMS(Cart)= 0.00013711 RMS(Int)= 0.00706266 Iteration 11 RMS(Cart)= 0.00009023 RMS(Int)= 0.00709978 Iteration 12 RMS(Cart)= 0.00005939 RMS(Int)= 0.00712427 Iteration 13 RMS(Cart)= 0.00003908 RMS(Int)= 0.00714041 Iteration 14 RMS(Cart)= 0.00002572 RMS(Int)= 0.00715105 Iteration 15 RMS(Cart)= 0.00001693 RMS(Int)= 0.00715805 Iteration 16 RMS(Cart)= 0.00001114 RMS(Int)= 0.00716266 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.00716570 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00716769 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00716901 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00716988 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717045 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636694 -0.657679 0.273580 2 6 0 0.409152 0.336579 0.788876 3 6 0 1.708982 -0.335909 1.255317 4 6 0 2.844872 0.657407 1.521556 5 1 0 3.748353 0.148690 1.877106 6 1 0 3.107617 1.206528 0.609110 7 1 0 2.560017 1.396762 2.280818 8 1 0 2.017899 -1.073970 0.500711 9 1 0 1.519094 -0.906322 2.175270 10 1 0 0.650687 1.074169 0.009723 11 1 0 -0.029053 0.907393 1.619418 12 1 0 -1.561623 -0.150252 -0.023878 13 1 0 -0.260368 -1.205531 -0.598918 14 1 0 -0.896126 -1.397864 1.041018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532277 0.000000 3 C 2.563111 1.536022 0.000000 4 C 3.925328 2.563685 1.532256 0.000000 5 H 4.738160 3.517074 2.186434 1.096124 0.000000 6 H 4.196155 2.840922 2.180109 1.096871 1.771265 7 H 4.297522 2.824199 2.185878 1.097391 1.769975 8 H 2.696618 2.158877 1.099815 2.173402 2.526625 9 H 2.885424 2.167686 1.098973 2.151809 2.484260 10 H 2.173998 1.099752 2.158659 2.696994 3.733519 11 H 2.151734 1.098933 2.167749 2.886437 3.861455 12 H 1.096110 2.186670 3.516768 4.738974 5.647915 13 H 1.096821 2.179985 2.841262 4.196364 4.902495 14 H 1.097333 2.185319 2.821392 4.295360 4.966090 6 7 8 9 10 6 H 0.000000 7 H 1.769369 0.000000 8 H 2.529804 3.093087 0.000000 9 H 3.072523 2.529596 1.755295 0.000000 10 H 2.532447 2.984540 2.593229 3.060403 0.000000 11 H 3.308913 2.716655 3.060607 2.448529 1.755272 12 H 4.903399 4.969184 3.733821 3.859884 2.528765 13 H 4.315169 4.797852 2.533178 3.309401 2.529328 14 H 4.795764 4.614321 2.981338 2.713195 3.093080 11 12 13 14 11 H 0.000000 12 H 2.483506 0.000000 13 H 3.072291 1.771313 0.000000 14 H 2.529935 1.770148 1.769341 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1525939 3.5986198 3.3872137 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1001466114 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003065 -0.000001 -0.008438 Rot= 1.000000 0.000026 0.000034 0.000024 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457466547 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504749 0.000125091 -0.001069643 2 6 -0.000600358 -0.000117732 0.001858197 3 6 -0.000713011 0.000131088 0.001829390 4 6 0.000267856 -0.000103703 -0.001109431 5 1 -0.000007274 -0.000002570 -0.000094439 6 1 0.000381685 0.000355072 0.000072426 7 1 -0.000362684 -0.000356463 -0.000112481 8 1 0.001616202 0.001119658 -0.000023585 9 1 -0.001473661 -0.001192961 -0.000648842 10 1 -0.001233280 -0.001130463 -0.001036611 11 1 0.001550585 0.001183411 0.000445481 12 1 0.000058342 0.000001117 -0.000062645 13 1 -0.000332266 -0.000344145 -0.000182541 14 1 0.000343116 0.000332599 0.000134723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858197 RMS 0.000805626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368505 RMS 0.000582278 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00296 0.01395 0.03722 0.04103 Eigenvalues --- 0.04196 0.04795 0.04933 0.05273 0.05419 Eigenvalues --- 0.07474 0.07658 0.09300 0.12402 0.12792 Eigenvalues --- 0.12897 0.14227 0.14679 0.15498 0.16413 Eigenvalues --- 0.19793 0.23472 0.28126 0.29091 0.31137 Eigenvalues --- 0.33010 0.33066 0.33388 0.33448 0.33593 Eigenvalues --- 0.33859 0.34066 0.34265 0.34450 0.35043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82583710D-04 EMin= 2.81324917D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01519189 RMS(Int)= 0.00019162 Iteration 2 RMS(Cart)= 0.00018113 RMS(Int)= 0.00005525 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005525 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89558 -0.00007 0.00000 -0.00024 -0.00024 2.89535 R2 2.07135 -0.00003 0.00000 -0.00003 -0.00003 2.07132 R3 2.07269 0.00020 0.00000 0.00004 0.00004 2.07273 R4 2.07366 -0.00021 0.00000 -0.00015 -0.00015 2.07351 R5 2.90266 -0.00025 0.00000 -0.00179 -0.00179 2.90087 R6 2.07823 -0.00029 0.00000 -0.00002 -0.00002 2.07822 R7 2.07668 0.00033 0.00000 0.00034 0.00034 2.07703 R8 2.89554 -0.00008 0.00000 -0.00023 -0.00023 2.89532 R9 2.07835 -0.00028 0.00000 -0.00003 -0.00003 2.07832 R10 2.07676 0.00033 0.00000 0.00035 0.00035 2.07711 R11 2.07137 -0.00004 0.00000 -0.00005 -0.00005 2.07132 R12 2.07279 0.00021 0.00000 0.00007 0.00007 2.07286 R13 2.07377 -0.00023 0.00000 -0.00018 -0.00018 2.07359 A1 1.94639 -0.00001 0.00000 -0.00013 -0.00013 1.94626 A2 1.93632 0.00082 0.00000 0.00108 0.00108 1.93740 A3 1.94321 -0.00079 0.00000 -0.00075 -0.00075 1.94246 A4 1.88061 -0.00029 0.00000 -0.00040 -0.00040 1.88021 A5 1.87817 0.00029 0.00000 0.00018 0.00018 1.87835 A6 1.87604 -0.00002 0.00000 -0.00001 -0.00001 1.87603 A7 1.97755 -0.00010 0.00000 0.00020 0.00010 1.97764 A8 1.92500 -0.00129 0.00000 -0.02216 -0.02213 1.90287 A9 1.89551 0.00136 0.00000 0.02293 0.02297 1.91848 A10 1.89961 0.00106 0.00000 0.00161 0.00149 1.90110 A11 1.91277 -0.00105 0.00000 -0.00283 -0.00295 1.90982 A12 1.84903 0.00000 0.00000 0.00027 0.00041 1.84944 A13 1.97825 -0.00012 0.00000 0.00009 -0.00002 1.97823 A14 1.89984 0.00107 0.00000 0.00175 0.00163 1.90147 A15 1.91264 -0.00104 0.00000 -0.00278 -0.00290 1.90974 A16 1.92414 -0.00127 0.00000 -0.02209 -0.02206 1.90208 A17 1.89559 0.00137 0.00000 0.02280 0.02283 1.91843 A18 1.84894 -0.00001 0.00000 0.00027 0.00041 1.84935 A19 1.94607 -0.00002 0.00000 -0.00014 -0.00014 1.94593 A20 1.93647 0.00083 0.00000 0.00115 0.00115 1.93762 A21 1.94395 -0.00081 0.00000 -0.00090 -0.00090 1.94305 A22 1.88045 -0.00029 0.00000 -0.00037 -0.00037 1.88008 A23 1.87781 0.00030 0.00000 0.00025 0.00025 1.87806 A24 1.87595 -0.00001 0.00000 0.00001 0.00001 1.87595 D1 3.11278 -0.00036 0.00000 0.01335 0.01335 3.12614 D2 -1.03607 -0.00001 0.00000 -0.00089 -0.00081 -1.03688 D3 0.98306 0.00006 0.00000 0.00035 0.00027 0.98332 D4 -1.07391 -0.00018 0.00000 0.01350 0.01350 -1.06041 D5 1.06043 0.00018 0.00000 -0.00074 -0.00066 1.05976 D6 3.07955 0.00024 0.00000 0.00049 0.00041 3.07997 D7 1.01469 -0.00018 0.00000 0.01371 0.01372 1.02841 D8 -3.13416 0.00018 0.00000 -0.00053 -0.00045 -3.13461 D9 -1.11503 0.00024 0.00000 0.00071 0.00063 -1.11440 D10 2.95309 -0.00073 0.00000 0.00000 0.00001 2.95310 D11 0.80515 0.00020 0.00000 0.02711 0.02713 0.83228 D12 -1.20953 0.00019 0.00000 0.02734 0.02732 -1.18220 D13 0.80470 0.00021 0.00000 0.02722 0.02724 0.83194 D14 -1.34324 0.00114 0.00000 0.05433 0.05436 -1.28888 D15 2.92527 0.00113 0.00000 0.05456 0.05456 2.97982 D16 -1.21002 0.00019 0.00000 0.02755 0.02753 -1.18249 D17 2.92522 0.00113 0.00000 0.05466 0.05466 2.97988 D18 0.91054 0.00112 0.00000 0.05488 0.05485 0.96539 D19 3.11581 -0.00036 0.00000 0.01288 0.01288 3.12869 D20 -1.07119 -0.00018 0.00000 0.01310 0.01310 -1.05809 D21 1.01788 -0.00018 0.00000 0.01328 0.01328 1.03116 D22 -1.03288 0.00000 0.00000 -0.00122 -0.00114 -1.03402 D23 1.06330 0.00018 0.00000 -0.00100 -0.00092 1.06238 D24 -3.13081 0.00018 0.00000 -0.00082 -0.00075 -3.13155 D25 0.98571 0.00006 0.00000 -0.00004 -0.00011 0.98560 D26 3.08190 0.00024 0.00000 0.00018 0.00010 3.08200 D27 -1.11221 0.00024 0.00000 0.00036 0.00028 -1.11193 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.040878 0.001800 NO RMS Displacement 0.015199 0.001200 NO Predicted change in Energy=-1.947333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637450 -0.658224 0.277538 2 6 0 0.408151 0.336136 0.792763 3 6 0 1.707387 -0.335573 1.258860 4 6 0 2.842907 0.658003 1.525018 5 1 0 3.750519 0.148125 1.868086 6 1 0 3.097348 1.217273 0.616345 7 1 0 2.561888 1.388615 2.293975 8 1 0 2.032919 -1.053887 0.492298 9 1 0 1.508526 -0.927954 2.163119 10 1 0 0.644473 1.054006 -0.006144 11 1 0 -0.012956 0.928904 1.616988 12 1 0 -1.557508 -0.149473 -0.032439 13 1 0 -0.256988 -1.216305 -0.586671 14 1 0 -0.906405 -1.389646 1.049968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532152 0.000000 3 C 2.562295 1.535074 0.000000 4 C 3.924480 2.562779 1.532136 0.000000 5 H 4.736487 3.516119 2.186209 1.096098 0.000000 6 H 4.192970 2.835367 2.180860 1.096909 1.771035 7 H 4.300156 2.828416 2.185055 1.097297 1.770039 8 H 2.708051 2.159239 1.099801 2.157118 2.507543 9 H 2.869388 2.164862 1.099157 2.168642 2.504300 10 H 2.157669 1.099744 2.158924 2.708207 3.739101 11 H 2.168663 1.099115 2.164888 2.870157 3.851806 12 H 1.096094 2.186456 3.515910 4.737230 5.645858 13 H 1.096842 2.180670 2.835567 4.193044 4.893630 14 H 1.097253 2.184614 2.826060 4.298358 4.972022 6 7 8 9 10 6 H 0.000000 7 H 1.769327 0.000000 8 H 2.511287 3.080855 0.000000 9 H 3.085265 2.548173 1.755702 0.000000 10 H 2.535891 3.013137 2.572827 3.062753 0.000000 11 H 3.280005 2.701753 3.063004 2.461928 1.755682 12 H 4.894548 4.974671 3.739583 3.850595 2.509537 13 H 4.315220 4.798938 2.536579 3.280478 2.510769 14 H 4.797301 4.614689 3.010541 2.698918 3.080915 11 12 13 14 11 H 0.000000 12 H 2.503827 0.000000 13 H 3.085059 1.771061 0.000000 14 H 2.548615 1.770190 1.769288 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1584714 3.6004948 3.3891927 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1239755918 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001506 -0.000436 0.004159 Rot= 1.000000 0.000022 -0.000008 -0.000083 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457660366 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557084 -0.000082844 0.001347028 2 6 0.000590423 0.000285632 -0.001344999 3 6 0.000408314 -0.000276946 -0.001379024 4 6 -0.000443317 0.000101087 0.001418115 5 1 -0.000008521 0.000002059 -0.000009925 6 1 -0.000000411 0.000015834 0.000002538 7 1 -0.000010938 -0.000004320 0.000004501 8 1 0.000027338 0.000008791 -0.000001518 9 1 0.000008969 -0.000012242 -0.000022036 10 1 -0.000034054 -0.000022183 -0.000006154 11 1 -0.000002864 0.000013551 -0.000010274 12 1 0.000011877 -0.000002433 0.000003933 13 1 0.000010123 -0.000012999 -0.000002088 14 1 0.000000144 -0.000012985 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418115 RMS 0.000456137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343537 RMS 0.000287576 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.95D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.0363D+00 4.0285D-01 Trust test= 9.95D-01 RLast= 1.34D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00296 0.01408 0.03720 0.04100 Eigenvalues --- 0.04208 0.04795 0.04933 0.05272 0.05417 Eigenvalues --- 0.07481 0.07666 0.09274 0.12404 0.12792 Eigenvalues --- 0.12899 0.14228 0.14676 0.15476 0.16416 Eigenvalues --- 0.19778 0.23454 0.28135 0.29086 0.31150 Eigenvalues --- 0.33011 0.33068 0.33387 0.33447 0.33593 Eigenvalues --- 0.33855 0.34068 0.34265 0.34445 0.35047 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04800495D-07 EMin= 2.81339158D-03 Quartic linear search produced a step of 0.01269. Iteration 1 RMS(Cart)= 0.00072508 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 -0.00002 0.00000 -0.00002 -0.00002 2.89533 R2 2.07132 -0.00001 0.00000 -0.00003 -0.00003 2.07128 R3 2.07273 0.00001 0.00000 0.00002 0.00002 2.07275 R4 2.07351 0.00001 0.00000 0.00004 0.00004 2.07355 R5 2.90087 0.00006 -0.00002 0.00020 0.00017 2.90104 R6 2.07822 -0.00002 0.00000 -0.00005 -0.00005 2.07817 R7 2.07703 0.00000 0.00000 -0.00002 -0.00001 2.07701 R8 2.89532 -0.00002 0.00000 -0.00005 -0.00005 2.89527 R9 2.07832 0.00000 0.00000 0.00001 0.00001 2.07833 R10 2.07711 -0.00001 0.00000 -0.00006 -0.00006 2.07705 R11 2.07132 -0.00001 0.00000 -0.00003 -0.00003 2.07130 R12 2.07286 0.00001 0.00000 0.00002 0.00002 2.07288 R13 2.07359 0.00000 0.00000 0.00001 0.00001 2.07360 A1 1.94626 0.00000 0.00000 0.00002 0.00001 1.94628 A2 1.93740 0.00000 0.00001 -0.00006 -0.00004 1.93736 A3 1.94246 0.00000 -0.00001 0.00007 0.00006 1.94252 A4 1.88021 0.00001 -0.00001 0.00009 0.00009 1.88030 A5 1.87835 0.00000 0.00000 -0.00001 -0.00001 1.87835 A6 1.87603 -0.00001 0.00000 -0.00011 -0.00011 1.87592 A7 1.97764 -0.00002 0.00000 -0.00012 -0.00012 1.97752 A8 1.90287 0.00053 -0.00028 -0.00013 -0.00041 1.90246 A9 1.91848 -0.00053 0.00029 -0.00008 0.00021 1.91869 A10 1.90110 0.00001 0.00002 0.00003 0.00005 1.90115 A11 1.90982 0.00004 -0.00004 0.00031 0.00027 1.91009 A12 1.84944 -0.00001 0.00001 0.00000 0.00000 1.84944 A13 1.97823 -0.00003 0.00000 -0.00013 -0.00013 1.97810 A14 1.90147 0.00000 0.00002 -0.00006 -0.00004 1.90143 A15 1.90974 0.00004 -0.00004 0.00027 0.00023 1.90997 A16 1.90208 0.00054 -0.00028 0.00001 -0.00027 1.90181 A17 1.91843 -0.00053 0.00029 -0.00007 0.00022 1.91864 A18 1.84935 -0.00001 0.00001 -0.00001 0.00000 1.84934 A19 1.94593 0.00000 0.00000 0.00004 0.00004 1.94597 A20 1.93762 0.00001 0.00001 -0.00002 -0.00001 1.93761 A21 1.94305 -0.00001 -0.00001 -0.00002 -0.00003 1.94302 A22 1.88008 0.00000 0.00000 0.00000 -0.00001 1.88008 A23 1.87806 0.00001 0.00000 0.00005 0.00005 1.87812 A24 1.87595 0.00000 0.00000 -0.00005 -0.00005 1.87590 D1 3.12614 -0.00025 0.00017 0.00076 0.00093 3.12707 D2 -1.03688 0.00013 -0.00001 0.00063 0.00063 -1.03626 D3 0.98332 0.00012 0.00000 0.00051 0.00051 0.98384 D4 -1.06041 -0.00024 0.00017 0.00085 0.00102 -1.05938 D5 1.05976 0.00013 -0.00001 0.00072 0.00072 1.06048 D6 3.07997 0.00013 0.00001 0.00060 0.00061 3.08057 D7 1.02841 -0.00025 0.00017 0.00072 0.00089 1.02930 D8 -3.13461 0.00013 -0.00001 0.00059 0.00058 -3.13403 D9 -1.11440 0.00012 0.00001 0.00047 0.00047 -1.11393 D10 2.95310 0.00134 0.00000 0.00000 0.00000 2.95310 D11 0.83228 0.00067 0.00034 0.00012 0.00046 0.83274 D12 -1.18220 0.00066 0.00035 0.00002 0.00036 -1.18184 D13 0.83194 0.00068 0.00035 0.00022 0.00056 0.83250 D14 -1.28888 0.00001 0.00069 0.00034 0.00103 -1.28785 D15 2.97982 0.00000 0.00069 0.00023 0.00093 2.98075 D16 -1.18249 0.00066 0.00035 0.00003 0.00038 -1.18211 D17 2.97988 0.00000 0.00069 0.00015 0.00084 2.98072 D18 0.96539 -0.00002 0.00070 0.00005 0.00075 0.96614 D19 3.12869 -0.00024 0.00016 0.00119 0.00136 3.13005 D20 -1.05809 -0.00024 0.00017 0.00120 0.00137 -1.05672 D21 1.03116 -0.00024 0.00017 0.00111 0.00128 1.03244 D22 -1.03402 0.00013 -0.00001 0.00104 0.00102 -1.03300 D23 1.06238 0.00013 -0.00001 0.00105 0.00104 1.06342 D24 -3.13155 0.00012 -0.00001 0.00096 0.00095 -3.13060 D25 0.98560 0.00012 0.00000 0.00099 0.00098 0.98659 D26 3.08200 0.00013 0.00000 0.00100 0.00100 3.08300 D27 -1.11193 0.00012 0.00000 0.00091 0.00091 -1.11102 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-8.128101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637424 -0.658181 0.277621 2 6 0 0.408136 0.336226 0.792809 3 6 0 1.707368 -0.335639 1.258993 4 6 0 2.842843 0.657962 1.525101 5 1 0 3.750887 0.148037 1.866909 6 1 0 3.096349 1.218159 0.616726 7 1 0 2.562243 1.387816 2.294935 8 1 0 2.033073 -1.053656 0.492219 9 1 0 1.508592 -0.928326 2.163034 10 1 0 0.644420 1.053624 -0.006498 11 1 0 -0.012953 0.929455 1.616703 12 1 0 -1.557120 -0.149397 -0.033312 13 1 0 -0.256493 -1.217041 -0.585894 14 1 0 -0.907112 -1.389039 1.050361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532142 0.000000 3 C 2.562259 1.535166 0.000000 4 C 3.924372 2.562726 1.532110 0.000000 5 H 4.736359 3.516119 2.186201 1.096083 0.000000 6 H 4.192458 2.834661 2.180841 1.096919 1.771027 7 H 4.300410 2.828852 2.185014 1.097300 1.770066 8 H 2.708137 2.159293 1.099807 2.156898 2.506935 9 H 2.869345 2.165089 1.099127 2.168754 2.504823 10 H 2.157342 1.099719 2.159023 2.708396 3.738968 11 H 2.168800 1.099108 2.165162 2.870135 3.852235 12 H 1.096076 2.186443 3.515909 4.737104 5.645728 13 H 1.096854 2.180640 2.835000 4.192591 4.892727 14 H 1.097275 2.184662 2.826426 4.298576 4.972556 6 7 8 9 10 6 H 0.000000 7 H 1.769305 0.000000 8 H 2.511414 3.080681 0.000000 9 H 3.085359 2.547959 1.755680 0.000000 10 H 2.535239 3.014353 2.572490 3.062971 0.000000 11 H 3.278882 2.702171 3.063237 2.462707 1.755660 12 H 4.893622 4.975230 3.739432 3.850877 2.508935 13 H 4.314863 4.798930 2.535968 3.279556 2.510630 14 H 4.797210 4.614793 3.011427 2.699245 3.080715 11 12 13 14 11 H 0.000000 12 H 2.504181 0.000000 13 H 3.085156 1.771112 0.000000 14 H 2.548662 1.770189 1.769242 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1559411 3.6006751 3.3892872 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1240839614 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000004 0.000025 0.000078 Rot= 1.000000 0.000003 0.000004 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.457660451 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567789 -0.000120344 0.001384698 2 6 0.000611923 0.000227119 -0.001374929 3 6 0.000400727 -0.000227787 -0.001450882 4 6 -0.000446342 0.000125280 0.001442726 5 1 -0.000002697 -0.000000601 0.000000792 6 1 -0.000001015 0.000004329 0.000004359 7 1 -0.000003155 -0.000002316 0.000004845 8 1 0.000001103 0.000000456 -0.000001907 9 1 0.000001015 -0.000003437 -0.000002587 10 1 0.000001033 0.000002195 0.000002949 11 1 -0.000001118 -0.000003477 0.000000983 12 1 0.000002185 0.000000066 -0.000001902 13 1 0.000003390 0.000001893 -0.000003633 14 1 0.000000742 -0.000003376 -0.000005513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450882 RMS 0.000467639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370657 RMS 0.000293055 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.48D-08 DEPred=-8.13D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.53D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00290 0.01411 0.03721 0.04105 Eigenvalues --- 0.04209 0.04795 0.04933 0.05246 0.05405 Eigenvalues --- 0.07496 0.07649 0.09335 0.12397 0.12782 Eigenvalues --- 0.12901 0.14231 0.14687 0.15491 0.16414 Eigenvalues --- 0.19764 0.23585 0.28238 0.29092 0.31169 Eigenvalues --- 0.33006 0.33068 0.33382 0.33447 0.33594 Eigenvalues --- 0.33840 0.34051 0.34248 0.34462 0.34996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.73996963D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03956 -0.03956 Iteration 1 RMS(Cart)= 0.00007185 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R2 2.07128 0.00000 0.00000 0.00000 -0.00001 2.07128 R3 2.07275 0.00000 0.00000 0.00000 0.00000 2.07276 R4 2.07355 0.00000 0.00000 0.00000 0.00001 2.07355 R5 2.90104 0.00000 0.00001 -0.00001 0.00000 2.90104 R6 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 R7 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 R8 2.89527 0.00000 0.00000 0.00000 0.00000 2.89527 R9 2.07833 0.00000 0.00000 0.00000 0.00000 2.07834 R10 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 R11 2.07130 0.00000 0.00000 -0.00001 -0.00001 2.07129 R12 2.07288 0.00000 0.00000 0.00001 0.00001 2.07288 R13 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A1 1.94628 0.00000 0.00000 0.00001 0.00001 1.94628 A2 1.93736 0.00000 0.00000 0.00000 0.00000 1.93736 A3 1.94252 0.00000 0.00000 0.00000 0.00000 1.94252 A4 1.88030 0.00000 0.00000 0.00001 0.00002 1.88032 A5 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 A6 1.87592 0.00000 0.00000 -0.00001 -0.00002 1.87590 A7 1.97752 0.00000 0.00000 0.00002 0.00002 1.97753 A8 1.90246 0.00055 -0.00002 0.00001 0.00000 1.90246 A9 1.91869 -0.00055 0.00001 -0.00001 0.00000 1.91868 A10 1.90115 -0.00002 0.00000 -0.00002 -0.00001 1.90114 A11 1.91009 0.00002 0.00001 -0.00001 0.00000 1.91010 A12 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A13 1.97810 0.00000 -0.00001 0.00000 -0.00001 1.97810 A14 1.90143 -0.00002 0.00000 0.00000 0.00000 1.90143 A15 1.90997 0.00002 0.00001 0.00001 0.00002 1.91000 A16 1.90181 0.00055 -0.00001 0.00001 0.00000 1.90181 A17 1.91864 -0.00055 0.00001 -0.00001 -0.00001 1.91864 A18 1.84934 0.00000 0.00000 -0.00001 -0.00001 1.84933 A19 1.94597 0.00000 0.00000 0.00000 0.00000 1.94597 A20 1.93761 0.00000 0.00000 -0.00001 -0.00001 1.93760 A21 1.94302 0.00000 0.00000 0.00000 0.00000 1.94302 A22 1.88008 0.00000 0.00000 0.00000 0.00000 1.88008 A23 1.87812 0.00000 0.00000 0.00002 0.00002 1.87813 A24 1.87590 0.00000 0.00000 -0.00001 -0.00001 1.87589 D1 3.12707 -0.00025 0.00004 0.00002 0.00006 3.12712 D2 -1.03626 0.00012 0.00002 0.00002 0.00005 -1.03621 D3 0.98384 0.00013 0.00002 0.00002 0.00004 0.98388 D4 -1.05938 -0.00025 0.00004 0.00004 0.00008 -1.05930 D5 1.06048 0.00012 0.00003 0.00004 0.00007 1.06055 D6 3.08057 0.00013 0.00002 0.00004 0.00007 3.08064 D7 1.02930 -0.00025 0.00004 0.00002 0.00005 1.02935 D8 -3.13403 0.00012 0.00002 0.00002 0.00005 -3.13398 D9 -1.11393 0.00013 0.00002 0.00002 0.00004 -1.11389 D10 2.95310 0.00137 0.00000 0.00000 0.00000 2.95310 D11 0.83274 0.00068 0.00002 -0.00001 0.00000 0.83275 D12 -1.18184 0.00068 0.00001 -0.00001 0.00000 -1.18184 D13 0.83250 0.00068 0.00002 -0.00002 0.00000 0.83250 D14 -1.28785 -0.00002 0.00004 -0.00003 0.00001 -1.28785 D15 2.98075 -0.00002 0.00004 -0.00003 0.00001 2.98076 D16 -1.18211 0.00068 0.00002 -0.00001 0.00001 -1.18210 D17 2.98072 -0.00002 0.00003 -0.00002 0.00001 2.98073 D18 0.96614 -0.00002 0.00003 -0.00002 0.00001 0.96615 D19 3.13005 -0.00025 0.00005 0.00012 0.00017 3.13022 D20 -1.05672 -0.00025 0.00005 0.00011 0.00017 -1.05655 D21 1.03244 -0.00025 0.00005 0.00010 0.00015 1.03259 D22 -1.03300 0.00012 0.00004 0.00012 0.00016 -1.03283 D23 1.06342 0.00012 0.00004 0.00012 0.00016 1.06358 D24 -3.13060 0.00012 0.00004 0.00010 0.00014 -3.13046 D25 0.98659 0.00013 0.00004 0.00011 0.00015 0.98674 D26 3.08300 0.00013 0.00004 0.00011 0.00015 3.08315 D27 -1.11102 0.00013 0.00004 0.00009 0.00013 -1.11089 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.935389D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5134 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0026 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2981 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7333 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6214 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4822 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3035 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.003 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 109.9327 -DE/DX = -0.0005 ! ! A10 A(3,2,10) 108.9279 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4402 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9652 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.337 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9438 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4335 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.9657 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 109.9302 -DE/DX = -0.0005 ! ! A18 A(8,3,9) 105.9596 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4958 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0169 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3269 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7205 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6081 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4813 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.1678 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -59.3732 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 56.3697 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -60.6981 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 60.761 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.5038 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 58.9745 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -179.5664 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -63.8236 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 169.2 -DE/DX = 0.0014 ! ! D11 D(1,2,3,8) 47.7127 -DE/DX = 0.0007 ! ! D12 D(1,2,3,9) -67.7145 -DE/DX = 0.0007 ! ! D13 D(10,2,3,4) 47.6989 -DE/DX = 0.0007 ! ! D14 D(10,2,3,8) -73.7885 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 170.7843 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -67.7298 -DE/DX = 0.0007 ! ! D17 D(11,2,3,8) 170.7828 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 55.3557 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.3386 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.5456 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.1545 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -59.1864 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 60.9294 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -179.3704 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.5272 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.643 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.6568 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899930 RMS(Int)= 0.00637181 Iteration 2 RMS(Cart)= 0.00006572 RMS(Int)= 0.00637172 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637172 Iteration 1 RMS(Cart)= 0.00592001 RMS(Int)= 0.00419366 Iteration 2 RMS(Cart)= 0.00389534 RMS(Int)= 0.00464147 Iteration 3 RMS(Cart)= 0.00256339 RMS(Int)= 0.00533531 Iteration 4 RMS(Cart)= 0.00168699 RMS(Int)= 0.00590696 Iteration 5 RMS(Cart)= 0.00111027 RMS(Int)= 0.00631921 Iteration 6 RMS(Cart)= 0.00073073 RMS(Int)= 0.00660309 Iteration 7 RMS(Cart)= 0.00048094 RMS(Int)= 0.00679465 Iteration 8 RMS(Cart)= 0.00031655 RMS(Int)= 0.00692261 Iteration 9 RMS(Cart)= 0.00020834 RMS(Int)= 0.00700758 Iteration 10 RMS(Cart)= 0.00013713 RMS(Int)= 0.00706383 Iteration 11 RMS(Cart)= 0.00009026 RMS(Int)= 0.00710099 Iteration 12 RMS(Cart)= 0.00005941 RMS(Int)= 0.00712550 Iteration 13 RMS(Cart)= 0.00003910 RMS(Int)= 0.00714166 Iteration 14 RMS(Cart)= 0.00002573 RMS(Int)= 0.00715231 Iteration 15 RMS(Cart)= 0.00001694 RMS(Int)= 0.00715932 Iteration 16 RMS(Cart)= 0.00001115 RMS(Int)= 0.00716393 Iteration 17 RMS(Cart)= 0.00000734 RMS(Int)= 0.00716697 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00716897 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00717029 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717116 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717173 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644156 -0.659409 0.290064 2 6 0 0.418655 0.337008 0.764636 3 6 0 1.717147 -0.336453 1.230577 4 6 0 2.840125 0.659208 1.538991 5 1 0 3.744154 0.148767 1.890535 6 1 0 3.109002 1.237765 0.646640 7 1 0 2.538462 1.372886 2.316035 8 1 0 2.041191 -1.054588 0.463207 9 1 0 1.518773 -0.929193 2.134670 10 1 0 0.656631 1.054501 -0.034084 11 1 0 -0.002773 0.930308 1.588305 12 1 0 -1.566917 -0.150041 -0.010670 13 1 0 -0.285337 -1.236614 -0.570893 14 1 0 -0.902146 -1.374145 1.081695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532199 0.000000 3 C 2.562151 1.535165 0.000000 4 C 3.929222 2.562607 1.532168 0.000000 5 H 4.740456 3.515967 2.186262 1.096084 0.000000 6 H 4.220499 2.839587 2.180918 1.096957 1.771047 7 H 4.285305 2.823732 2.185090 1.097331 1.770088 8 H 2.719786 2.158709 1.099809 2.175478 2.526937 9 H 2.855454 2.165760 1.099126 2.150307 2.484737 10 H 2.175915 1.099719 2.158428 2.720012 3.749307 11 H 2.150349 1.099107 2.165821 2.856221 3.839481 12 H 1.096077 2.186507 3.515753 4.741134 5.649012 13 H 1.096889 2.180718 2.839987 4.220695 4.920844 14 H 1.097308 2.184740 2.821289 4.283485 4.955965 6 7 8 9 10 6 H 0.000000 7 H 1.769365 0.000000 8 H 2.535498 3.094007 0.000000 9 H 3.072258 2.524327 1.755686 0.000000 10 H 2.551684 3.027493 2.571490 3.062976 0.000000 11 H 3.265641 2.680176 3.063242 2.464013 1.755671 12 H 4.921614 4.958528 3.749828 3.838104 2.528959 13 H 4.373382 4.808085 2.552495 3.266403 2.534694 14 H 4.806315 4.572479 3.024546 2.677235 3.094038 11 12 13 14 11 H 0.000000 12 H 2.484033 0.000000 13 H 3.072056 1.771141 0.000000 14 H 2.525081 1.770201 1.769298 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2924049 3.5974139 3.3822969 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1107687012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003021 -0.000064 -0.008416 Rot= 1.000000 0.000007 0.000002 -0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457682474 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647360 0.000137801 -0.001462043 2 6 -0.000786068 -0.000185148 0.002250459 3 6 -0.000817176 0.000176633 0.002242259 4 6 0.000432118 -0.000113981 -0.001526758 5 1 0.000007830 -0.000004474 -0.000088138 6 1 0.000374203 0.000350238 0.000092206 7 1 -0.000343384 -0.000349022 -0.000121236 8 1 0.001597031 0.001121798 0.000046125 9 1 -0.001454693 -0.001186557 -0.000700609 10 1 -0.001267063 -0.001121558 -0.000980571 11 1 0.001569694 0.001187369 0.000388646 12 1 0.000049087 0.000003992 -0.000079838 13 1 -0.000346870 -0.000351911 -0.000178662 14 1 0.000337929 0.000334821 0.000118159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250459 RMS 0.000890212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511947 RMS 0.000609013 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00289 0.01410 0.03724 0.04107 Eigenvalues --- 0.04194 0.04795 0.04933 0.05246 0.05404 Eigenvalues --- 0.07488 0.07643 0.09347 0.12394 0.12781 Eigenvalues --- 0.12898 0.14230 0.14691 0.15491 0.16411 Eigenvalues --- 0.19780 0.23595 0.28237 0.29097 0.31152 Eigenvalues --- 0.33005 0.33065 0.33383 0.33447 0.33595 Eigenvalues --- 0.33840 0.34051 0.34248 0.34468 0.34993 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72591211D-04 EMin= 2.73089460D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01574724 RMS(Int)= 0.00018991 Iteration 2 RMS(Cart)= 0.00018087 RMS(Int)= 0.00005259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005259 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89544 -0.00006 0.00000 -0.00026 -0.00026 2.89518 R2 2.07129 -0.00002 0.00000 -0.00017 -0.00017 2.07112 R3 2.07282 0.00021 0.00000 0.00011 0.00011 2.07293 R4 2.07361 -0.00021 0.00000 -0.00001 -0.00001 2.07360 R5 2.90104 -0.00020 0.00000 -0.00165 -0.00165 2.89940 R6 2.07817 -0.00029 0.00000 -0.00002 -0.00002 2.07815 R7 2.07701 0.00033 0.00000 0.00031 0.00031 2.07732 R8 2.89538 -0.00006 0.00000 -0.00012 -0.00012 2.89526 R9 2.07834 -0.00029 0.00000 0.00003 0.00003 2.07837 R10 2.07705 0.00033 0.00000 0.00033 0.00033 2.07737 R11 2.07130 -0.00002 0.00000 -0.00023 -0.00023 2.07107 R12 2.07295 0.00021 0.00000 0.00025 0.00025 2.07320 R13 2.07366 -0.00022 0.00000 -0.00016 -0.00016 2.07350 A1 1.94629 -0.00001 0.00000 0.00003 0.00003 1.94632 A2 1.93736 0.00083 0.00000 0.00119 0.00119 1.93856 A3 1.94252 -0.00078 0.00000 -0.00079 -0.00079 1.94173 A4 1.88030 -0.00030 0.00000 -0.00008 -0.00008 1.88022 A5 1.87832 0.00029 0.00000 0.00016 0.00016 1.87849 A6 1.87592 -0.00002 0.00000 -0.00055 -0.00055 1.87537 A7 1.97733 -0.00005 0.00000 0.00096 0.00086 1.97820 A8 1.92777 -0.00146 0.00000 -0.02168 -0.02164 1.90612 A9 1.89356 0.00151 0.00000 0.02238 0.02241 1.91597 A10 1.90035 0.00106 0.00000 0.00132 0.00122 1.90156 A11 1.91099 -0.00106 0.00000 -0.00304 -0.00316 1.90783 A12 1.84946 -0.00001 0.00000 0.00010 0.00023 1.84969 A13 1.97791 -0.00007 0.00000 0.00007 -0.00003 1.97788 A14 1.90064 0.00106 0.00000 0.00186 0.00175 1.90238 A15 1.91089 -0.00105 0.00000 -0.00238 -0.00249 1.90840 A16 1.92711 -0.00145 0.00000 -0.02148 -0.02145 1.90566 A17 1.89352 0.00151 0.00000 0.02217 0.02220 1.91572 A18 1.84935 -0.00001 0.00000 -0.00015 -0.00002 1.84933 A19 1.94598 -0.00001 0.00000 -0.00010 -0.00010 1.94588 A20 1.93761 0.00082 0.00000 0.00099 0.00099 1.93860 A21 1.94302 -0.00079 0.00000 -0.00093 -0.00093 1.94209 A22 1.88006 -0.00030 0.00000 -0.00034 -0.00034 1.87972 A23 1.87811 0.00029 0.00000 0.00074 0.00074 1.87885 A24 1.87591 -0.00002 0.00000 -0.00036 -0.00036 1.87556 D1 3.11557 -0.00029 0.00000 0.01450 0.01451 3.13008 D2 -1.03042 -0.00003 0.00000 0.00071 0.00078 -1.02963 D3 0.98964 0.00002 0.00000 0.00176 0.00168 0.99133 D4 -1.07087 -0.00011 0.00000 0.01524 0.01524 -1.05563 D5 1.06633 0.00015 0.00000 0.00144 0.00151 1.06784 D6 3.08639 0.00020 0.00000 0.00249 0.00241 3.08880 D7 1.01782 -0.00011 0.00000 0.01481 0.01482 1.03264 D8 -3.12817 0.00015 0.00000 0.00102 0.00109 -3.12707 D9 -1.10811 0.00020 0.00000 0.00207 0.00199 -1.10611 D10 3.01592 -0.00113 0.00000 0.00000 0.00000 3.01593 D11 0.86381 0.00000 0.00000 0.02630 0.02631 0.89012 D12 -1.15085 0.00000 0.00000 0.02674 0.02673 -1.12412 D13 0.86357 0.00000 0.00000 0.02633 0.02634 0.88991 D14 -1.28855 0.00113 0.00000 0.05262 0.05265 -1.23590 D15 2.97998 0.00113 0.00000 0.05307 0.05307 3.03304 D16 -1.15111 0.00000 0.00000 0.02713 0.02712 -1.12399 D17 2.97995 0.00113 0.00000 0.05343 0.05343 3.03338 D18 0.96530 0.00114 0.00000 0.05388 0.05385 1.01914 D19 3.11865 -0.00028 0.00000 0.01676 0.01676 3.13541 D20 -1.06813 -0.00011 0.00000 0.01693 0.01693 -1.05120 D21 1.02104 -0.00011 0.00000 0.01652 0.01652 1.03756 D22 -1.02704 -0.00003 0.00000 0.00317 0.00324 -1.02380 D23 1.06936 0.00015 0.00000 0.00334 0.00341 1.07277 D24 -3.12465 0.00015 0.00000 0.00293 0.00301 -3.12164 D25 0.99251 0.00002 0.00000 0.00389 0.00382 0.99633 D26 3.08891 0.00020 0.00000 0.00407 0.00399 3.09290 D27 -1.10511 0.00020 0.00000 0.00366 0.00359 -1.10152 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.039291 0.001800 NO RMS Displacement 0.015754 0.001200 NO Predicted change in Energy=-1.895705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645289 -0.659618 0.293615 2 6 0 0.417871 0.336214 0.768194 3 6 0 1.715727 -0.336299 1.234409 4 6 0 2.838283 0.659805 1.542607 5 1 0 3.747721 0.148597 1.878350 6 1 0 3.096152 1.250610 0.654879 7 1 0 2.541405 1.362740 2.331084 8 1 0 2.056227 -1.035289 0.456535 9 1 0 1.509073 -0.949981 2.122748 10 1 0 0.650835 1.033865 -0.049344 11 1 0 0.013432 0.951100 1.584737 12 1 0 -1.562485 -0.148844 -0.021110 13 1 0 -0.282032 -1.248535 -0.557568 14 1 0 -0.914110 -1.364365 1.090571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532063 0.000000 3 C 2.562036 1.534295 0.000000 4 C 3.928885 2.561800 1.532103 0.000000 5 H 4.739529 3.515046 2.186043 1.095963 0.000000 6 H 4.216381 2.832340 2.181676 1.097090 1.770835 7 H 4.289083 2.829448 2.184301 1.097247 1.770398 8 H 2.732373 2.159250 1.099825 2.159747 2.506849 9 H 2.841007 2.163293 1.099299 2.166743 2.505623 10 H 2.159964 1.099708 2.158556 2.731145 3.753718 11 H 2.166870 1.099272 2.162854 2.840143 3.830814 12 H 1.095988 2.186342 3.515415 4.739819 5.647540 13 H 1.096946 2.181499 2.834501 4.217684 4.911678 14 H 1.097302 2.184049 2.827305 4.287430 4.964103 6 7 8 9 10 6 H 0.000000 7 H 1.769175 0.000000 8 H 2.519151 3.082186 0.000000 9 H 3.084811 2.541218 1.755825 0.000000 10 H 2.553916 3.057589 2.551947 3.064343 0.000000 11 H 3.233807 2.667795 3.064571 2.478005 1.755948 12 H 4.911042 4.965845 3.756196 3.830459 2.509658 13 H 4.373544 4.809871 2.557603 3.237482 2.517515 14 H 4.807300 4.573462 3.055028 2.666256 3.082202 11 12 13 14 11 H 0.000000 12 H 2.504423 0.000000 13 H 3.084666 1.771064 0.000000 14 H 2.542816 1.770230 1.768984 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3026430 3.5983514 3.3834448 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1278075942 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001338 -0.000416 0.003930 Rot= 1.000000 0.000034 0.000028 -0.000054 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457873590 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259000 -0.000138668 0.001003732 2 6 0.000337917 0.000236171 -0.000896604 3 6 0.000363786 -0.000257634 -0.000896774 4 6 -0.000399553 0.000077368 0.000809233 5 1 0.000038462 -0.000012484 0.000048731 6 1 0.000011777 -0.000035189 0.000036985 7 1 0.000013974 -0.000027106 0.000022352 8 1 0.000053527 0.000060834 0.000013158 9 1 -0.000031634 -0.000015730 -0.000025073 10 1 -0.000089560 -0.000030438 -0.000022789 11 1 -0.000010424 0.000052810 -0.000012857 12 1 -0.000013210 0.000027648 -0.000033954 13 1 -0.000016019 0.000022650 -0.000036476 14 1 -0.000000045 0.000039769 -0.000009664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003732 RMS 0.000305749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888794 RMS 0.000193466 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.90D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9941D-01 Trust test= 1.01D+00 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00290 0.01416 0.03721 0.04103 Eigenvalues --- 0.04206 0.04795 0.04933 0.05245 0.05404 Eigenvalues --- 0.07504 0.07651 0.09222 0.12397 0.12781 Eigenvalues --- 0.12901 0.14225 0.14685 0.15461 0.16414 Eigenvalues --- 0.19763 0.23582 0.28253 0.29093 0.31163 Eigenvalues --- 0.33005 0.33067 0.33384 0.33445 0.33595 Eigenvalues --- 0.33841 0.34049 0.34247 0.34461 0.34993 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59778933D-07 EMin= 2.73760333D-03 Quartic linear search produced a step of 0.02599. Iteration 1 RMS(Cart)= 0.00063051 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89518 -0.00005 -0.00001 -0.00004 -0.00005 2.89513 R2 2.07112 0.00003 0.00000 0.00012 0.00012 2.07123 R3 2.07293 0.00001 0.00000 0.00001 0.00001 2.07294 R4 2.07360 -0.00003 0.00000 -0.00008 -0.00008 2.07352 R5 2.89940 0.00013 -0.00004 0.00046 0.00041 2.89981 R6 2.07815 -0.00002 0.00000 -0.00006 -0.00006 2.07809 R7 2.07732 0.00002 0.00001 0.00002 0.00003 2.07735 R8 2.89526 -0.00005 0.00000 -0.00017 -0.00018 2.89508 R9 2.07837 -0.00003 0.00000 -0.00010 -0.00010 2.07827 R10 2.07737 -0.00001 0.00001 -0.00006 -0.00005 2.07732 R11 2.07107 0.00005 -0.00001 0.00018 0.00017 2.07124 R12 2.07320 -0.00004 0.00001 -0.00015 -0.00014 2.07306 R13 2.07350 0.00000 0.00000 0.00001 0.00000 2.07350 A1 1.94632 -0.00002 0.00000 -0.00010 -0.00010 1.94622 A2 1.93856 0.00001 0.00003 -0.00008 -0.00005 1.93851 A3 1.94173 -0.00001 -0.00002 0.00015 0.00013 1.94186 A4 1.88022 -0.00002 0.00000 -0.00032 -0.00033 1.87989 A5 1.87849 0.00001 0.00000 0.00002 0.00003 1.87851 A6 1.87537 0.00002 -0.00001 0.00033 0.00032 1.87569 A7 1.97820 -0.00013 0.00002 -0.00067 -0.00065 1.97754 A8 1.90612 0.00034 -0.00056 -0.00018 -0.00075 1.90538 A9 1.91597 -0.00032 0.00058 -0.00011 0.00048 1.91645 A10 1.90156 0.00009 0.00003 0.00053 0.00055 1.90212 A11 1.90783 0.00006 -0.00008 0.00051 0.00043 1.90826 A12 1.84969 -0.00003 0.00001 -0.00003 -0.00002 1.84967 A13 1.97788 0.00000 0.00000 0.00000 0.00000 1.97788 A14 1.90238 0.00003 0.00005 -0.00001 0.00003 1.90241 A15 1.90840 -0.00002 -0.00006 -0.00009 -0.00016 1.90824 A16 1.90566 0.00032 -0.00056 -0.00014 -0.00070 1.90496 A17 1.91572 -0.00033 0.00058 0.00002 0.00060 1.91632 A18 1.84933 0.00001 0.00000 0.00023 0.00023 1.84957 A19 1.94588 0.00002 0.00000 0.00004 0.00004 1.94592 A20 1.93860 0.00002 0.00003 0.00011 0.00013 1.93873 A21 1.94209 -0.00001 -0.00002 0.00009 0.00006 1.94216 A22 1.87972 -0.00001 -0.00001 -0.00002 -0.00003 1.87969 A23 1.87885 -0.00003 0.00002 -0.00043 -0.00041 1.87843 A24 1.87556 0.00001 -0.00001 0.00020 0.00019 1.87575 D1 3.13008 -0.00016 0.00038 0.00032 0.00069 3.13077 D2 -1.02963 0.00011 0.00002 0.00040 0.00043 -1.02921 D3 0.99133 0.00008 0.00004 0.00020 0.00024 0.99157 D4 -1.05563 -0.00019 0.00040 -0.00022 0.00018 -1.05545 D5 1.06784 0.00008 0.00004 -0.00013 -0.00009 1.06776 D6 3.08880 0.00006 0.00006 -0.00033 -0.00027 3.08853 D7 1.03264 -0.00016 0.00039 0.00025 0.00064 1.03328 D8 -3.12707 0.00011 0.00003 0.00034 0.00037 -3.12670 D9 -1.10611 0.00009 0.00005 0.00014 0.00019 -1.10592 D10 3.01593 0.00089 0.00000 0.00000 0.00000 3.01593 D11 0.89012 0.00046 0.00068 0.00018 0.00087 0.89099 D12 -1.12412 0.00045 0.00069 -0.00004 0.00066 -1.12346 D13 0.88991 0.00048 0.00068 0.00031 0.00099 0.89090 D14 -1.23590 0.00005 0.00137 0.00049 0.00186 -1.23404 D15 3.03304 0.00004 0.00138 0.00027 0.00165 3.03470 D16 -1.12399 0.00043 0.00070 -0.00023 0.00048 -1.12352 D17 3.03338 0.00001 0.00139 -0.00004 0.00134 3.03472 D18 1.01914 -0.00001 0.00140 -0.00026 0.00113 1.02028 D19 3.13541 -0.00019 0.00044 -0.00151 -0.00108 3.13433 D20 -1.05120 -0.00019 0.00044 -0.00143 -0.00099 -1.05220 D21 1.03756 -0.00017 0.00043 -0.00105 -0.00062 1.03694 D22 -1.02380 0.00007 0.00008 -0.00162 -0.00154 -1.02534 D23 1.07277 0.00008 0.00009 -0.00155 -0.00146 1.07132 D24 -3.12164 0.00010 0.00008 -0.00116 -0.00108 -3.12273 D25 0.99633 0.00007 0.00010 -0.00142 -0.00132 0.99501 D26 3.09290 0.00008 0.00010 -0.00134 -0.00124 3.09166 D27 -1.10152 0.00010 0.00009 -0.00095 -0.00086 -1.10238 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002020 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-3.520734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645067 -0.659737 0.293953 2 6 0 0.417615 0.336615 0.768426 3 6 0 1.715672 -0.336233 1.234317 4 6 0 2.838297 0.659627 1.542586 5 1 0 3.747492 0.148311 1.879114 6 1 0 3.096849 1.249982 0.654852 7 1 0 2.541439 1.362799 2.330859 8 1 0 2.056475 -1.034354 0.455872 9 1 0 1.508815 -0.950613 2.122093 10 1 0 0.649766 1.033840 -0.049663 11 1 0 0.013253 0.951837 1.584774 12 1 0 -1.562321 -0.149255 -0.021293 13 1 0 -0.281496 -1.248540 -0.557184 14 1 0 -0.913977 -1.364280 1.090999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532036 0.000000 3 C 2.561645 1.534513 0.000000 4 C 3.928566 2.561905 1.532009 0.000000 5 H 4.739225 3.515276 2.186056 1.096052 0.000000 6 H 4.216540 2.832919 2.181630 1.097015 1.770828 7 H 4.288760 2.829289 2.184264 1.097247 1.770203 8 H 2.732195 2.159424 1.099771 2.159111 2.506761 9 H 2.840055 2.163351 1.099272 2.167077 2.505663 10 H 2.159368 1.099676 2.159134 2.732207 3.755029 11 H 2.167204 1.099286 2.163371 2.840429 3.831034 12 H 1.096050 2.186292 3.515217 4.739773 5.647495 13 H 1.096954 2.181448 2.833807 4.217018 4.911160 14 H 1.097258 2.184087 2.827096 4.287154 4.963703 6 7 8 9 10 6 H 0.000000 7 H 1.769239 0.000000 8 H 2.517968 3.081738 0.000000 9 H 3.085007 2.542002 1.755915 0.000000 10 H 2.555635 3.058353 2.551827 3.064725 0.000000 11 H 3.234533 2.667818 3.064984 2.478857 1.755920 12 H 4.911507 4.965861 3.755899 3.829902 2.508755 13 H 4.373198 4.809246 2.557004 3.236124 2.516761 14 H 4.807423 4.573195 3.055458 2.665370 3.081783 11 12 13 14 11 H 0.000000 12 H 2.504853 0.000000 13 H 3.084886 1.770909 0.000000 14 H 2.543220 1.770262 1.769162 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2969751 3.5987695 3.3837213 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1282581077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000107 0.000082 0.000225 Rot= 1.000000 -0.000011 -0.000024 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.457873966 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368991 -0.000067111 0.000976695 2 6 0.000398582 0.000111082 -0.000954961 3 6 0.000303117 -0.000113886 -0.000996962 4 6 -0.000326159 0.000055122 0.000977480 5 1 0.000001989 -0.000003873 0.000009409 6 1 0.000003174 -0.000008582 0.000005392 7 1 0.000003453 -0.000003981 0.000008366 8 1 -0.000001184 -0.000000263 -0.000000447 9 1 -0.000003986 0.000000945 -0.000004205 10 1 -0.000003301 0.000001497 0.000002123 11 1 -0.000003017 0.000005404 -0.000002996 12 1 0.000000083 0.000008470 -0.000006601 13 1 -0.000001538 0.000006940 -0.000006990 14 1 -0.000002221 0.000008235 -0.000006304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996962 RMS 0.000321535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944083 RMS 0.000201890 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-07 DEPred=-3.52D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.36D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00286 0.01437 0.03717 0.04113 Eigenvalues --- 0.04206 0.04796 0.04927 0.05169 0.05400 Eigenvalues --- 0.07443 0.07650 0.09210 0.12396 0.12752 Eigenvalues --- 0.12896 0.14079 0.14671 0.15523 0.16409 Eigenvalues --- 0.19379 0.23541 0.28247 0.29054 0.31170 Eigenvalues --- 0.33008 0.33077 0.33391 0.33448 0.33600 Eigenvalues --- 0.33841 0.34025 0.34243 0.34397 0.34953 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.46405694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07336 -0.07336 Iteration 1 RMS(Cart)= 0.00014352 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89513 0.00000 0.00000 0.00000 0.00000 2.89513 R2 2.07123 0.00000 0.00001 0.00000 0.00001 2.07125 R3 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 R4 2.07352 -0.00001 -0.00001 -0.00001 -0.00002 2.07350 R5 2.89981 0.00000 0.00003 -0.00002 0.00001 2.89982 R6 2.07809 0.00000 0.00000 0.00000 -0.00001 2.07808 R7 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R8 2.89508 0.00000 -0.00001 0.00001 -0.00001 2.89507 R9 2.07827 0.00000 -0.00001 0.00000 0.00000 2.07826 R10 2.07732 0.00000 0.00000 -0.00001 -0.00001 2.07731 R11 2.07124 0.00000 0.00001 0.00000 0.00001 2.07125 R12 2.07306 0.00000 -0.00001 0.00000 -0.00001 2.07304 R13 2.07350 0.00000 0.00000 0.00001 0.00001 2.07351 A1 1.94622 0.00000 -0.00001 -0.00001 -0.00002 1.94620 A2 1.93851 0.00000 0.00000 -0.00001 -0.00001 1.93850 A3 1.94186 0.00000 0.00001 0.00001 0.00002 1.94188 A4 1.87989 0.00000 -0.00002 -0.00002 -0.00004 1.87985 A5 1.87851 0.00000 0.00000 0.00001 0.00001 1.87852 A6 1.87569 0.00000 0.00002 0.00002 0.00005 1.87574 A7 1.97754 -0.00001 -0.00005 -0.00003 -0.00008 1.97746 A8 1.90538 0.00038 -0.00005 0.00003 -0.00003 1.90535 A9 1.91645 -0.00038 0.00003 -0.00002 0.00001 1.91646 A10 1.90212 0.00000 0.00004 0.00002 0.00006 1.90218 A11 1.90826 0.00002 0.00003 0.00003 0.00006 1.90832 A12 1.84967 -0.00001 0.00000 -0.00002 -0.00002 1.84965 A13 1.97788 0.00001 0.00000 0.00005 0.00005 1.97793 A14 1.90241 -0.00001 0.00000 -0.00001 -0.00001 1.90241 A15 1.90824 0.00001 -0.00001 -0.00004 -0.00005 1.90820 A16 1.90496 0.00038 -0.00005 0.00004 -0.00001 1.90496 A17 1.91632 -0.00038 0.00004 -0.00004 0.00000 1.91632 A18 1.84957 0.00000 0.00002 -0.00001 0.00001 1.84957 A19 1.94592 0.00000 0.00000 0.00001 0.00001 1.94593 A20 1.93873 0.00000 0.00001 0.00000 0.00001 1.93874 A21 1.94216 0.00000 0.00000 0.00001 0.00001 1.94217 A22 1.87969 0.00000 0.00000 0.00000 0.00000 1.87969 A23 1.87843 -0.00001 -0.00003 -0.00004 -0.00007 1.87837 A24 1.87575 0.00000 0.00001 0.00002 0.00004 1.87578 D1 3.13077 -0.00017 0.00005 -0.00002 0.00003 3.13080 D2 -1.02921 0.00009 0.00003 0.00001 0.00004 -1.02917 D3 0.99157 0.00009 0.00002 -0.00002 0.00000 0.99157 D4 -1.05545 -0.00018 0.00001 -0.00006 -0.00004 -1.05549 D5 1.06776 0.00008 -0.00001 -0.00003 -0.00004 1.06772 D6 3.08853 0.00008 -0.00002 -0.00005 -0.00007 3.08846 D7 1.03328 -0.00017 0.00005 -0.00003 0.00002 1.03330 D8 -3.12670 0.00009 0.00003 0.00000 0.00003 -3.12668 D9 -1.10592 0.00009 0.00001 -0.00002 -0.00001 -1.10593 D10 3.01593 0.00094 0.00000 0.00000 0.00000 3.01593 D11 0.89099 0.00046 0.00006 -0.00008 -0.00002 0.89097 D12 -1.12346 0.00047 0.00005 -0.00004 0.00000 -1.12346 D13 0.89090 0.00047 0.00007 -0.00003 0.00005 0.89095 D14 -1.23404 -0.00001 0.00014 -0.00011 0.00003 -1.23401 D15 3.03470 -0.00001 0.00012 -0.00007 0.00005 3.03474 D16 -1.12352 0.00047 0.00003 -0.00003 0.00000 -1.12351 D17 3.03472 -0.00001 0.00010 -0.00011 -0.00001 3.03471 D18 1.02028 -0.00001 0.00008 -0.00008 0.00001 1.02028 D19 3.13433 -0.00018 -0.00008 -0.00029 -0.00037 3.13396 D20 -1.05220 -0.00018 -0.00007 -0.00029 -0.00036 -1.05256 D21 1.03694 -0.00017 -0.00005 -0.00026 -0.00030 1.03664 D22 -1.02534 0.00008 -0.00011 -0.00024 -0.00035 -1.02569 D23 1.07132 0.00008 -0.00011 -0.00023 -0.00034 1.07098 D24 -3.12273 0.00009 -0.00008 -0.00020 -0.00028 -3.12301 D25 0.99501 0.00009 -0.00010 -0.00025 -0.00035 0.99466 D26 3.09166 0.00009 -0.00009 -0.00025 -0.00034 3.09132 D27 -1.10238 0.00009 -0.00006 -0.00022 -0.00028 -1.10266 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.640762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,12) 1.096 -DE/DX = 0.0 ! ! R3 R(1,13) 1.097 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5345 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.097 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5103 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0684 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2606 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7099 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6309 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3048 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.17 -DE/DX = 0.0004 ! ! A9 A(1,2,11) 109.8043 -DE/DX = -0.0004 ! ! A10 A(3,2,10) 108.9833 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.335 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9785 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.324 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0003 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3342 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1464 -DE/DX = 0.0004 ! ! A17 A(4,3,9) 109.797 -DE/DX = -0.0004 ! ! A18 A(8,3,9) 105.9724 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4931 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0811 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2773 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6983 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6263 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4725 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.38 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) -58.9693 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 56.8128 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -60.4728 -DE/DX = -0.0002 ! ! D5 D(13,1,2,10) 61.1779 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.96 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 59.2024 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) -179.1468 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -63.3648 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 172.8 -DE/DX = 0.0009 ! ! D11 D(1,2,3,8) 51.0498 -DE/DX = 0.0005 ! ! D12 D(1,2,3,9) -64.3695 -DE/DX = 0.0005 ! ! D13 D(10,2,3,4) 51.0448 -DE/DX = 0.0005 ! ! D14 D(10,2,3,8) -70.7055 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 173.8752 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -64.3729 -DE/DX = 0.0005 ! ! D17 D(11,2,3,8) 173.8769 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 58.4576 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5841 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -60.2865 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 59.4125 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -58.7475 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 61.382 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -178.919 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 57.0098 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 177.1392 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.1617 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899110 RMS(Int)= 0.00637198 Iteration 2 RMS(Cart)= 0.00006586 RMS(Int)= 0.00637189 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637189 Iteration 1 RMS(Cart)= 0.00591612 RMS(Int)= 0.00419404 Iteration 2 RMS(Cart)= 0.00389351 RMS(Int)= 0.00464189 Iteration 3 RMS(Cart)= 0.00256257 RMS(Int)= 0.00533581 Iteration 4 RMS(Cart)= 0.00168667 RMS(Int)= 0.00590757 Iteration 5 RMS(Cart)= 0.00111019 RMS(Int)= 0.00631994 Iteration 6 RMS(Cart)= 0.00073075 RMS(Int)= 0.00660392 Iteration 7 RMS(Cart)= 0.00048100 RMS(Int)= 0.00679558 Iteration 8 RMS(Cart)= 0.00031661 RMS(Int)= 0.00692360 Iteration 9 RMS(Cart)= 0.00020841 RMS(Int)= 0.00700863 Iteration 10 RMS(Cart)= 0.00013718 RMS(Int)= 0.00706491 Iteration 11 RMS(Cart)= 0.00009030 RMS(Int)= 0.00710210 Iteration 12 RMS(Cart)= 0.00005944 RMS(Int)= 0.00712663 Iteration 13 RMS(Cart)= 0.00003913 RMS(Int)= 0.00714281 Iteration 14 RMS(Cart)= 0.00002575 RMS(Int)= 0.00715347 Iteration 15 RMS(Cart)= 0.00001695 RMS(Int)= 0.00716049 Iteration 16 RMS(Cart)= 0.00001116 RMS(Int)= 0.00716511 Iteration 17 RMS(Cart)= 0.00000735 RMS(Int)= 0.00716815 Iteration 18 RMS(Cart)= 0.00000484 RMS(Int)= 0.00717016 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00717147 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717234 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717291 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650945 -0.660506 0.306762 2 6 0 0.427977 0.337178 0.740192 3 6 0 1.725589 -0.336726 1.205816 4 6 0 2.834773 0.660354 1.556184 5 1 0 3.739925 0.148676 1.902943 6 1 0 3.108411 1.268398 0.685034 7 1 0 2.516475 1.347166 2.350544 8 1 0 2.064952 -1.034883 0.426778 9 1 0 1.519282 -0.951140 2.093689 10 1 0 0.661438 1.034527 -0.077413 11 1 0 0.023066 0.952342 1.556312 12 1 0 -1.571472 -0.149672 0.001758 13 1 0 -0.309406 -1.267109 -0.541039 14 1 0 -0.907254 -1.348604 1.122146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532092 0.000000 3 C 2.561453 1.534519 0.000000 4 C 3.931406 2.561826 1.532063 0.000000 5 H 4.741551 3.515185 2.186128 1.096064 0.000000 6 H 4.242230 2.838123 2.181705 1.097040 1.770844 7 H 4.270871 2.824028 2.184352 1.097284 1.770184 8 H 2.744204 2.158812 1.099769 2.177616 2.526938 9 H 2.826209 2.163947 1.099265 2.148568 2.485405 10 H 2.177861 1.099672 2.158571 2.744455 3.766115 11 H 2.148707 1.099287 2.164053 2.826828 3.818518 12 H 1.096062 2.186345 3.515019 4.742086 5.649289 13 H 1.096989 2.181519 2.838718 4.242561 4.937062 14 H 1.097280 2.184169 2.821836 4.269318 4.944469 6 7 8 9 10 6 H 0.000000 7 H 1.769326 0.000000 8 H 2.541773 3.094981 0.000000 9 H 3.071806 2.518448 1.755950 0.000000 10 H 2.573654 3.071462 2.550788 3.064711 0.000000 11 H 3.221548 2.646466 3.064998 2.480057 1.755942 12 H 4.937519 4.946578 3.766673 3.817236 2.528732 13 H 4.428716 4.814695 2.574524 3.222689 2.540673 14 H 4.813038 4.527479 3.068545 2.643852 3.095004 11 12 13 14 11 H 0.000000 12 H 2.484678 0.000000 13 H 3.071707 1.770906 0.000000 14 H 2.519593 1.770281 1.769251 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3789802 3.5969513 3.3796210 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1208056097 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003004 -0.000017 -0.008406 Rot= 1.000000 -0.000001 -0.000005 -0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457815712 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765818 0.000114579 -0.001925935 2 6 -0.000963343 -0.000183473 0.002692608 3 6 -0.000966321 0.000167062 0.002699738 4 6 0.000642724 -0.000089237 -0.001969239 5 1 0.000016875 -0.000006801 -0.000088327 6 1 0.000363054 0.000340591 0.000104592 7 1 -0.000327143 -0.000343152 -0.000139756 8 1 0.001585177 0.001117026 0.000113281 9 1 -0.001428400 -0.001181318 -0.000750511 10 1 -0.001297607 -0.001119910 -0.000922547 11 1 0.001581220 0.001189599 0.000328998 12 1 0.000044242 0.000007164 -0.000085786 13 1 -0.000352023 -0.000351624 -0.000161242 14 1 0.000335726 0.000339493 0.000104128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699738 RMS 0.000996279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676785 RMS 0.000650640 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00285 0.01437 0.03720 0.04115 Eigenvalues --- 0.04193 0.04796 0.04927 0.05168 0.05399 Eigenvalues --- 0.07436 0.07644 0.09219 0.12393 0.12750 Eigenvalues --- 0.12894 0.14074 0.14674 0.15524 0.16406 Eigenvalues --- 0.19381 0.23553 0.28245 0.29058 0.31152 Eigenvalues --- 0.33008 0.33075 0.33392 0.33447 0.33600 Eigenvalues --- 0.33841 0.34025 0.34243 0.34401 0.34949 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64383032D-04 EMin= 2.71603838D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01450746 RMS(Int)= 0.00017453 Iteration 2 RMS(Cart)= 0.00016511 RMS(Int)= 0.00005050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005050 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89524 -0.00004 0.00000 -0.00024 -0.00024 2.89499 R2 2.07126 -0.00001 0.00000 0.00004 0.00004 2.07130 R3 2.07301 0.00021 0.00000 0.00015 0.00015 2.07316 R4 2.07356 -0.00021 0.00000 -0.00030 -0.00030 2.07326 R5 2.89982 -0.00013 0.00000 -0.00122 -0.00122 2.89860 R6 2.07808 -0.00030 0.00000 -0.00014 -0.00014 2.07794 R7 2.07735 0.00033 0.00000 0.00036 0.00036 2.07772 R8 2.89518 -0.00003 0.00000 -0.00016 -0.00016 2.89502 R9 2.07826 -0.00030 0.00000 -0.00003 -0.00003 2.07823 R10 2.07731 0.00032 0.00000 0.00016 0.00016 2.07747 R11 2.07126 -0.00002 0.00000 -0.00002 -0.00002 2.07124 R12 2.07311 0.00020 0.00000 0.00004 0.00004 2.07315 R13 2.07357 -0.00022 0.00000 -0.00003 -0.00003 2.07354 A1 1.94621 -0.00001 0.00000 -0.00025 -0.00025 1.94596 A2 1.93850 0.00082 0.00000 0.00106 0.00106 1.93956 A3 1.94189 -0.00077 0.00000 -0.00055 -0.00055 1.94133 A4 1.87983 -0.00030 0.00000 -0.00074 -0.00074 1.87909 A5 1.87850 0.00028 0.00000 0.00034 0.00034 1.87884 A6 1.87576 -0.00002 0.00000 0.00014 0.00014 1.87590 A7 1.97725 0.00000 0.00000 0.00000 -0.00009 1.97716 A8 1.93063 -0.00165 0.00000 -0.02162 -0.02159 1.90904 A9 1.89130 0.00167 0.00000 0.02205 0.02208 1.91339 A10 1.90135 0.00106 0.00000 0.00244 0.00232 1.90368 A11 1.90918 -0.00107 0.00000 -0.00237 -0.00248 1.90670 A12 1.84971 -0.00001 0.00000 -0.00034 -0.00021 1.84950 A13 1.97772 -0.00003 0.00000 0.00099 0.00090 1.97863 A14 1.90158 0.00107 0.00000 0.00204 0.00195 1.90353 A15 1.90905 -0.00106 0.00000 -0.00322 -0.00333 1.90572 A16 1.93023 -0.00164 0.00000 -0.02119 -0.02115 1.90907 A17 1.89117 0.00168 0.00000 0.02171 0.02174 1.91291 A18 1.84963 -0.00002 0.00000 -0.00024 -0.00012 1.84951 A19 1.94594 0.00000 0.00000 0.00006 0.00006 1.94600 A20 1.93874 0.00081 0.00000 0.00104 0.00104 1.93979 A21 1.94217 -0.00078 0.00000 -0.00069 -0.00069 1.94149 A22 1.87967 -0.00029 0.00000 -0.00039 -0.00039 1.87928 A23 1.87834 0.00028 0.00000 -0.00020 -0.00020 1.87815 A24 1.87581 -0.00002 0.00000 0.00015 0.00015 1.87595 D1 3.11925 -0.00020 0.00000 0.01432 0.01432 3.13356 D2 -1.02334 -0.00006 0.00000 0.00124 0.00131 -1.02202 D3 0.99729 -0.00002 0.00000 0.00168 0.00161 0.99891 D4 -1.06706 -0.00003 0.00000 0.01392 0.01392 -1.05314 D5 1.07354 0.00011 0.00000 0.00084 0.00092 1.07446 D6 3.09417 0.00015 0.00000 0.00129 0.00122 3.09538 D7 1.02176 -0.00003 0.00000 0.01444 0.01444 1.03620 D8 -3.12082 0.00012 0.00000 0.00136 0.00144 -3.11939 D9 -1.10019 0.00015 0.00000 0.00181 0.00173 -1.09846 D10 3.07876 -0.00158 0.00000 0.00000 0.00000 3.07876 D11 0.92203 -0.00023 0.00000 0.02519 0.02521 0.94724 D12 -1.09247 -0.00022 0.00000 0.02612 0.02610 -1.06637 D13 0.92201 -0.00023 0.00000 0.02614 0.02615 0.94817 D14 -1.23471 0.00112 0.00000 0.05133 0.05136 -1.18335 D15 3.03397 0.00113 0.00000 0.05225 0.05225 3.08622 D16 -1.09253 -0.00021 0.00000 0.02649 0.02648 -1.06605 D17 3.03393 0.00114 0.00000 0.05169 0.05168 3.08562 D18 1.01943 0.00115 0.00000 0.05261 0.05258 1.07201 D19 3.12240 -0.00020 0.00000 0.01090 0.01091 3.13330 D20 -1.06414 -0.00002 0.00000 0.01115 0.01116 -1.05298 D21 1.02510 -0.00003 0.00000 0.01158 0.01159 1.03668 D22 -1.01985 -0.00006 0.00000 -0.00167 -0.00160 -1.02145 D23 1.07680 0.00011 0.00000 -0.00141 -0.00135 1.07545 D24 -3.11715 0.00011 0.00000 -0.00099 -0.00092 -3.11807 D25 1.00039 -0.00002 0.00000 -0.00107 -0.00114 0.99924 D26 3.09704 0.00016 0.00000 -0.00082 -0.00089 3.09615 D27 -1.09692 0.00015 0.00000 -0.00039 -0.00046 -1.09738 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.038120 0.001800 NO RMS Displacement 0.014511 0.001200 NO Predicted change in Energy=-1.851816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651808 -0.661038 0.310647 2 6 0 0.426489 0.337108 0.744112 3 6 0 1.724103 -0.335961 1.208817 4 6 0 2.833593 0.660510 1.559580 5 1 0 3.742431 0.147970 1.895212 6 1 0 3.100043 1.277411 0.692408 7 1 0 2.519257 1.338915 2.362672 8 1 0 2.079231 -1.014711 0.419742 9 1 0 1.509767 -0.971054 2.080188 10 1 0 0.652759 1.015451 -0.091213 11 1 0 0.037966 0.972438 1.552976 12 1 0 -1.567707 -0.149857 -0.007515 13 1 0 -0.305878 -1.277282 -0.528483 14 1 0 -0.917436 -1.339900 1.130563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531964 0.000000 3 C 2.560730 1.533875 0.000000 4 C 3.931202 2.561977 1.531979 0.000000 5 H 4.740746 3.515149 2.186087 1.096053 0.000000 6 H 4.240250 2.834561 2.182398 1.097064 1.770603 7 H 4.273906 2.828963 2.183773 1.097268 1.770035 8 H 2.756005 2.159673 1.099753 2.162096 2.508998 9 H 2.810657 2.160989 1.099350 2.164613 2.504240 10 H 2.161945 1.099598 2.159669 2.758104 3.774185 11 H 2.165044 1.099480 2.161808 2.812983 3.810503 12 H 1.096085 2.186068 3.514272 4.741721 5.648595 13 H 1.097070 2.182227 2.832864 4.239260 4.928939 14 H 1.097120 2.183536 2.826967 4.272694 4.951040 6 7 8 9 10 6 H 0.000000 7 H 1.769428 0.000000 8 H 2.523931 3.083530 0.000000 9 H 3.083910 2.536695 1.755926 0.000000 10 H 2.582999 3.099999 2.533270 3.065232 0.000000 11 H 3.195294 2.635663 3.065900 2.494255 1.755898 12 H 4.931011 4.953534 3.772357 3.808374 2.509067 13 H 4.429145 4.815044 2.580081 3.193040 2.523255 14 H 4.814814 4.528245 3.096938 2.632328 3.083168 11 12 13 14 11 H 0.000000 12 H 2.504568 0.000000 13 H 3.084143 1.770510 0.000000 14 H 2.537347 1.770388 1.769282 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3882658 3.5973697 3.3802836 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1318763158 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001558 -0.000102 0.004133 Rot= 1.000000 -0.000020 -0.000046 -0.000064 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.458004446 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186221 0.000109078 0.000325107 2 6 0.000117173 0.000134278 -0.000443516 3 6 0.000201032 -0.000141998 -0.000311323 4 6 -0.000170572 0.000007336 0.000434871 5 1 -0.000001812 -0.000037561 -0.000040998 6 1 -0.000001250 0.000038339 0.000010744 7 1 -0.000020875 -0.000025232 -0.000051178 8 1 0.000072122 0.000067047 0.000029305 9 1 -0.000017016 -0.000068502 0.000011732 10 1 -0.000037001 -0.000040710 -0.000049088 11 1 0.000043334 0.000011001 0.000005601 12 1 0.000008231 -0.000005661 0.000016478 13 1 -0.000001141 -0.000025624 0.000025675 14 1 -0.000006004 -0.000021793 0.000036590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443516 RMS 0.000137282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399559 RMS 0.000093343 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.85D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0363D+00 3.8439D-01 Trust test= 1.02D+00 RLast= 1.28D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00286 0.01424 0.03719 0.04111 Eigenvalues --- 0.04203 0.04795 0.04928 0.05169 0.05396 Eigenvalues --- 0.07437 0.07658 0.09175 0.12395 0.12751 Eigenvalues --- 0.12895 0.14084 0.14672 0.15438 0.16409 Eigenvalues --- 0.19384 0.23542 0.28260 0.29055 0.31167 Eigenvalues --- 0.33006 0.33059 0.33393 0.33444 0.33601 Eigenvalues --- 0.33841 0.34027 0.34244 0.34402 0.34954 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.26425455D-07 EMin= 2.71011341D-03 Quartic linear search produced a step of 0.03703. Iteration 1 RMS(Cart)= 0.00204145 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89499 -0.00001 -0.00001 -0.00004 -0.00005 2.89494 R2 2.07130 -0.00002 0.00000 -0.00009 -0.00009 2.07121 R3 2.07316 0.00000 0.00001 -0.00001 0.00000 2.07316 R4 2.07326 0.00005 -0.00001 0.00018 0.00017 2.07343 R5 2.89860 0.00013 -0.00005 0.00049 0.00044 2.89905 R6 2.07794 0.00000 -0.00001 0.00001 0.00000 2.07794 R7 2.07772 -0.00001 0.00001 -0.00004 -0.00003 2.07769 R8 2.89502 -0.00006 -0.00001 -0.00009 -0.00010 2.89492 R9 2.07823 -0.00004 0.00000 -0.00009 -0.00010 2.07814 R10 2.07747 0.00005 0.00001 0.00007 0.00008 2.07755 R11 2.07124 0.00000 0.00000 -0.00002 -0.00002 2.07122 R12 2.07315 0.00002 0.00000 0.00004 0.00004 2.07319 R13 2.07354 -0.00004 0.00000 -0.00010 -0.00010 2.07344 A1 1.94596 0.00002 -0.00001 0.00014 0.00013 1.94609 A2 1.93956 0.00002 0.00004 0.00001 0.00005 1.93961 A3 1.94133 -0.00002 -0.00002 -0.00006 -0.00008 1.94125 A4 1.87909 0.00000 -0.00003 0.00031 0.00028 1.87937 A5 1.87884 0.00000 0.00001 -0.00007 -0.00006 1.87878 A6 1.87590 -0.00001 0.00001 -0.00033 -0.00033 1.87558 A7 1.97716 0.00005 0.00000 0.00030 0.00029 1.97745 A8 1.90904 0.00011 -0.00080 0.00004 -0.00076 1.90828 A9 1.91339 -0.00016 0.00082 -0.00032 0.00050 1.91388 A10 1.90368 0.00001 0.00009 -0.00024 -0.00016 1.90351 A11 1.90670 -0.00004 -0.00009 0.00001 -0.00008 1.90661 A12 1.84950 0.00002 -0.00001 0.00022 0.00021 1.84971 A13 1.97863 -0.00013 0.00003 -0.00074 -0.00071 1.97791 A14 1.90353 0.00007 0.00007 0.00000 0.00006 1.90359 A15 1.90572 0.00006 -0.00012 0.00075 0.00063 1.90634 A16 1.90907 0.00014 -0.00078 -0.00019 -0.00097 1.90810 A17 1.91291 -0.00011 0.00081 0.00006 0.00087 1.91378 A18 1.84951 -0.00002 0.00000 0.00019 0.00019 1.84970 A19 1.94600 -0.00003 0.00000 -0.00003 -0.00003 1.94597 A20 1.93979 0.00004 0.00004 -0.00008 -0.00004 1.93975 A21 1.94149 -0.00004 -0.00003 -0.00010 -0.00012 1.94137 A22 1.87928 0.00000 -0.00001 0.00009 0.00008 1.87936 A23 1.87815 0.00005 -0.00001 0.00045 0.00045 1.87859 A24 1.87595 -0.00002 0.00001 -0.00033 -0.00032 1.87563 D1 3.13356 -0.00010 0.00053 0.00110 0.00163 3.13520 D2 -1.02202 0.00004 0.00005 0.00102 0.00107 -1.02095 D3 0.99891 0.00003 0.00006 0.00112 0.00117 1.00008 D4 -1.05314 -0.00007 0.00052 0.00159 0.00211 -1.05103 D5 1.07446 0.00007 0.00003 0.00151 0.00154 1.07600 D6 3.09538 0.00006 0.00005 0.00161 0.00165 3.09703 D7 1.03620 -0.00009 0.00053 0.00114 0.00167 1.03787 D8 -3.11939 0.00004 0.00005 0.00106 0.00111 -3.11828 D9 -1.09846 0.00004 0.00006 0.00115 0.00122 -1.09725 D10 3.07876 0.00040 0.00000 0.00000 0.00000 3.07876 D11 0.94724 0.00025 0.00093 0.00075 0.00169 0.94893 D12 -1.06637 0.00021 0.00097 0.00012 0.00108 -1.06529 D13 0.94817 0.00021 0.00097 -0.00007 0.00090 0.94906 D14 -1.18335 0.00006 0.00190 0.00068 0.00259 -1.18077 D15 3.08622 0.00002 0.00193 0.00005 0.00198 3.08820 D16 -1.06605 0.00020 0.00098 -0.00020 0.00078 -1.06527 D17 3.08562 0.00005 0.00191 0.00055 0.00247 3.08808 D18 1.07201 0.00001 0.00195 -0.00008 0.00186 1.07387 D19 3.13330 -0.00006 0.00040 0.00410 0.00450 3.13780 D20 -1.05298 -0.00005 0.00041 0.00414 0.00455 -1.04843 D21 1.03668 -0.00007 0.00043 0.00360 0.00403 1.04072 D22 -1.02145 0.00005 -0.00006 0.00344 0.00339 -1.01807 D23 1.07545 0.00006 -0.00005 0.00348 0.00344 1.07889 D24 -3.11807 0.00003 -0.00003 0.00295 0.00292 -3.11515 D25 0.99924 0.00005 -0.00004 0.00359 0.00355 1.00279 D26 3.09615 0.00005 -0.00003 0.00364 0.00360 3.09975 D27 -1.09738 0.00003 -0.00002 0.00310 0.00308 -1.09430 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006733 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-6.546792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652006 -0.660713 0.310610 2 6 0 0.426768 0.336907 0.744007 3 6 0 1.724225 -0.336495 1.209441 4 6 0 2.833251 0.660555 1.559795 5 1 0 3.743656 0.148374 1.891667 6 1 0 3.096480 1.280076 0.693482 7 1 0 2.519865 1.336670 2.365114 8 1 0 2.080311 -1.014399 0.420141 9 1 0 1.509885 -0.972197 2.080419 10 1 0 0.653525 1.014057 -0.092156 11 1 0 0.038742 0.973324 1.552235 12 1 0 -1.566952 -0.149175 -0.009549 13 1 0 -0.305492 -1.278934 -0.526821 14 1 0 -0.919447 -1.338049 1.131319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531937 0.000000 3 C 2.561150 1.534110 0.000000 4 C 3.931059 2.561527 1.531925 0.000000 5 H 4.740908 3.514885 2.186009 1.096041 0.000000 6 H 4.238443 2.831869 2.182338 1.097084 1.770659 7 H 4.274493 2.829941 2.183599 1.097215 1.770272 8 H 2.757289 2.159889 1.099702 2.161296 2.506820 9 H 2.811231 2.161688 1.099392 2.165232 2.506201 10 H 2.161362 1.099599 2.159755 2.757737 3.772780 11 H 2.165374 1.099465 2.161941 2.811968 3.810794 12 H 1.096038 2.186102 3.514665 4.741339 5.648515 13 H 1.097068 2.182235 2.832410 4.238784 4.927667 14 H 1.097211 2.183525 2.828111 4.273260 4.952990 6 7 8 9 10 6 H 0.000000 7 H 1.769192 0.000000 8 H 2.524269 3.082799 0.000000 9 H 3.084415 2.536134 1.756044 0.000000 10 H 2.579927 3.102495 2.532350 3.065720 0.000000 11 H 3.190817 2.636051 3.066053 2.495655 1.756029 12 H 4.927942 4.954678 3.773032 3.809496 2.508077 13 H 4.428441 4.815321 2.580460 3.191768 2.523184 14 H 4.813933 4.528270 3.099849 2.633684 3.082780 11 12 13 14 11 H 0.000000 12 H 2.505480 0.000000 13 H 3.084419 1.770652 0.000000 14 H 2.537270 1.770385 1.769142 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3833027 3.5976206 3.3803904 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1311169150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000098 -0.000080 0.000038 Rot= 1.000000 0.000026 0.000038 0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.458005134 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183789 -0.000009494 0.000487768 2 6 0.000193154 0.000040214 -0.000491275 3 6 0.000164655 -0.000037409 -0.000494594 4 6 -0.000183568 0.000017211 0.000505883 5 1 0.000002338 -0.000013278 -0.000002339 6 1 0.000006447 -0.000007179 -0.000001964 7 1 0.000007393 -0.000007306 -0.000003791 8 1 -0.000002842 -0.000004758 0.000003645 9 1 -0.000000560 -0.000002881 0.000001441 10 1 0.000009596 -0.000001603 -0.000002020 11 1 0.000005538 0.000000435 -0.000003445 12 1 -0.000005942 0.000009232 -0.000001760 13 1 -0.000004617 0.000007283 0.000001840 14 1 -0.000007802 0.000009532 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505883 RMS 0.000163012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477738 RMS 0.000102218 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.89D-07 DEPred=-6.55D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.32D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00263 0.00284 0.01424 0.03715 0.04104 Eigenvalues --- 0.04203 0.04796 0.04929 0.05160 0.05411 Eigenvalues --- 0.07412 0.07655 0.09256 0.12394 0.12746 Eigenvalues --- 0.12895 0.14037 0.14653 0.15536 0.16413 Eigenvalues --- 0.19045 0.23461 0.28318 0.29025 0.31156 Eigenvalues --- 0.33007 0.33078 0.33400 0.33452 0.33596 Eigenvalues --- 0.33841 0.34020 0.34246 0.34352 0.34974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.34065495D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05477 -0.05477 Iteration 1 RMS(Cart)= 0.00017730 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 0.00000 0.00000 0.00001 0.00001 2.89495 R2 2.07121 0.00000 0.00000 0.00001 0.00001 2.07122 R3 2.07316 0.00000 0.00000 -0.00001 -0.00001 2.07315 R4 2.07343 0.00000 0.00001 0.00000 0.00001 2.07343 R5 2.89905 0.00000 0.00002 -0.00002 0.00001 2.89906 R6 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 R7 2.07769 0.00000 0.00000 -0.00001 -0.00001 2.07768 R8 2.89492 0.00000 -0.00001 0.00000 0.00000 2.89492 R9 2.07814 0.00000 -0.00001 0.00000 0.00000 2.07813 R10 2.07755 0.00000 0.00000 0.00000 0.00000 2.07755 R11 2.07122 0.00000 0.00000 0.00001 0.00001 2.07122 R12 2.07319 0.00000 0.00000 0.00001 0.00001 2.07320 R13 2.07344 -0.00001 -0.00001 -0.00001 -0.00002 2.07342 A1 1.94609 0.00000 0.00001 0.00002 0.00003 1.94612 A2 1.93961 0.00000 0.00000 -0.00001 -0.00001 1.93960 A3 1.94125 0.00000 0.00000 0.00000 -0.00001 1.94125 A4 1.87937 0.00000 0.00002 0.00000 0.00001 1.87938 A5 1.87878 0.00000 0.00000 -0.00003 -0.00003 1.87875 A6 1.87558 0.00000 -0.00002 0.00002 0.00000 1.87558 A7 1.97745 0.00001 0.00002 0.00003 0.00004 1.97750 A8 1.90828 0.00019 -0.00004 0.00004 0.00000 1.90828 A9 1.91388 -0.00019 0.00003 -0.00003 0.00000 1.91388 A10 1.90351 -0.00001 -0.00001 -0.00005 -0.00006 1.90345 A11 1.90661 0.00000 0.00000 -0.00001 -0.00001 1.90660 A12 1.84971 0.00000 0.00001 0.00002 0.00003 1.84974 A13 1.97791 -0.00002 -0.00004 -0.00006 -0.00010 1.97781 A14 1.90359 0.00000 0.00000 0.00001 0.00001 1.90360 A15 1.90634 0.00002 0.00003 0.00005 0.00009 1.90643 A16 1.90810 0.00020 -0.00005 0.00005 -0.00001 1.90809 A17 1.91378 -0.00019 0.00005 -0.00003 0.00002 1.91380 A18 1.84970 0.00000 0.00001 -0.00001 0.00000 1.84970 A19 1.94597 0.00000 0.00000 -0.00001 -0.00001 1.94596 A20 1.93975 0.00000 0.00000 -0.00002 -0.00002 1.93973 A21 1.94137 0.00000 -0.00001 0.00004 0.00003 1.94140 A22 1.87936 0.00000 0.00000 -0.00003 -0.00002 1.87933 A23 1.87859 0.00000 0.00002 0.00000 0.00003 1.87862 A24 1.87563 0.00000 -0.00002 0.00001 0.00000 1.87563 D1 3.13520 -0.00009 0.00009 -0.00011 -0.00002 3.13518 D2 -1.02095 0.00004 0.00006 -0.00013 -0.00007 -1.02102 D3 1.00008 0.00004 0.00006 -0.00010 -0.00004 1.00004 D4 -1.05103 -0.00009 0.00012 -0.00011 0.00001 -1.05103 D5 1.07600 0.00004 0.00008 -0.00013 -0.00004 1.07596 D6 3.09703 0.00004 0.00009 -0.00010 -0.00001 3.09703 D7 1.03787 -0.00009 0.00009 -0.00009 0.00001 1.03788 D8 -3.11828 0.00004 0.00006 -0.00011 -0.00004 -3.11832 D9 -1.09725 0.00005 0.00007 -0.00008 -0.00001 -1.09726 D10 3.07876 0.00048 0.00000 0.00000 0.00000 3.07876 D11 0.94893 0.00024 0.00009 -0.00002 0.00007 0.94900 D12 -1.06529 0.00023 0.00006 -0.00004 0.00002 -1.06527 D13 0.94906 0.00023 0.00005 -0.00004 0.00001 0.94908 D14 -1.18077 0.00000 0.00014 -0.00006 0.00008 -1.18068 D15 3.08820 -0.00001 0.00011 -0.00007 0.00003 3.08824 D16 -1.06527 0.00024 0.00004 -0.00002 0.00002 -1.06525 D17 3.08808 0.00000 0.00014 -0.00005 0.00009 3.08817 D18 1.07387 -0.00001 0.00010 -0.00006 0.00004 1.07391 D19 3.13780 -0.00008 0.00025 0.00022 0.00046 3.13827 D20 -1.04843 -0.00009 0.00025 0.00016 0.00041 -1.04801 D21 1.04072 -0.00009 0.00022 0.00020 0.00042 1.04113 D22 -1.01807 0.00005 0.00019 0.00022 0.00041 -1.01766 D23 1.07889 0.00004 0.00019 0.00017 0.00035 1.07924 D24 -3.11515 0.00004 0.00016 0.00020 0.00036 -3.11480 D25 1.00279 0.00005 0.00019 0.00021 0.00041 1.00320 D26 3.09975 0.00004 0.00020 0.00016 0.00036 3.10010 D27 -1.09430 0.00004 0.00017 0.00019 0.00036 -1.09394 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-5.116286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,12) 1.096 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,5) 1.096 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5029 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1313 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2255 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6798 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.646 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4626 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2996 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3364 -DE/DX = 0.0002 ! ! A9 A(1,2,11) 109.6574 -DE/DX = -0.0002 ! ! A10 A(3,2,10) 109.0633 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2408 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9808 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3259 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0678 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2254 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3261 -DE/DX = 0.0002 ! ! A17 A(4,3,9) 109.6514 -DE/DX = -0.0002 ! ! A18 A(8,3,9) 105.98 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.496 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1393 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.232 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6791 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6355 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4656 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.6336 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) -58.4963 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.3003 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.2198 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 61.6503 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 177.447 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.4657 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) -178.6642 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.8675 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.4 -DE/DX = 0.0005 ! ! D11 D(1,2,3,8) 54.3695 -DE/DX = 0.0002 ! ! D12 D(1,2,3,9) -61.0364 -DE/DX = 0.0002 ! ! D13 D(10,2,3,4) 54.3774 -DE/DX = 0.0002 ! ! D14 D(10,2,3,8) -67.653 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 176.941 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -61.0355 -DE/DX = 0.0002 ! ! D17 D(11,2,3,8) 176.9341 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 61.5281 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.7829 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -60.0705 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 59.6286 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -58.3308 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 61.8158 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -178.4852 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 57.4558 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 177.6024 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.6986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898608 RMS(Int)= 0.00637221 Iteration 2 RMS(Cart)= 0.00006595 RMS(Int)= 0.00637212 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637212 Iteration 1 RMS(Cart)= 0.00591420 RMS(Int)= 0.00419437 Iteration 2 RMS(Cart)= 0.00389293 RMS(Int)= 0.00464225 Iteration 3 RMS(Cart)= 0.00256255 RMS(Int)= 0.00533624 Iteration 4 RMS(Cart)= 0.00168685 RMS(Int)= 0.00590810 Iteration 5 RMS(Cart)= 0.00111042 RMS(Int)= 0.00632056 Iteration 6 RMS(Cart)= 0.00073097 RMS(Int)= 0.00660463 Iteration 7 RMS(Cart)= 0.00048119 RMS(Int)= 0.00679636 Iteration 8 RMS(Cart)= 0.00031676 RMS(Int)= 0.00692444 Iteration 9 RMS(Cart)= 0.00020852 RMS(Int)= 0.00700951 Iteration 10 RMS(Cart)= 0.00013727 RMS(Int)= 0.00706583 Iteration 11 RMS(Cart)= 0.00009036 RMS(Int)= 0.00710304 Iteration 12 RMS(Cart)= 0.00005949 RMS(Int)= 0.00712759 Iteration 13 RMS(Cart)= 0.00003916 RMS(Int)= 0.00714378 Iteration 14 RMS(Cart)= 0.00002578 RMS(Int)= 0.00715445 Iteration 15 RMS(Cart)= 0.00001697 RMS(Int)= 0.00716147 Iteration 16 RMS(Cart)= 0.00001117 RMS(Int)= 0.00716610 Iteration 17 RMS(Cart)= 0.00000735 RMS(Int)= 0.00716915 Iteration 18 RMS(Cart)= 0.00000484 RMS(Int)= 0.00717116 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00717248 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00717335 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717392 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657104 -0.660929 0.323667 2 6 0 0.437112 0.337107 0.715629 3 6 0 1.734298 -0.336816 1.181081 4 6 0 2.828805 0.660835 1.573141 5 1 0 3.735586 0.148547 1.914654 6 1 0 3.105895 1.298050 0.724109 7 1 0 2.493906 1.319831 2.384004 8 1 0 2.089269 -1.014782 0.391335 9 1 0 1.520715 -0.972420 2.052316 10 1 0 0.665203 1.014216 -0.120202 11 1 0 0.048383 0.973525 1.523510 12 1 0 -1.575395 -0.149133 0.013624 13 1 0 -0.332515 -1.296730 -0.509411 14 1 0 -0.911349 -1.321300 1.162249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531999 0.000000 3 C 2.561057 1.534114 0.000000 4 C 3.931896 2.561312 1.531981 0.000000 5 H 4.741542 3.514704 2.186061 1.096048 0.000000 6 H 4.261234 2.836527 2.182405 1.097122 1.770668 7 H 4.254088 2.824822 2.183691 1.097239 1.770301 8 H 2.769902 2.159258 1.099701 2.179741 2.526697 9 H 2.797883 2.162357 1.099391 2.146679 2.486196 10 H 2.179823 1.099598 2.159071 2.770102 3.783818 11 H 2.146806 1.099459 2.162535 2.798390 3.798559 12 H 1.096048 2.186190 3.514576 4.741848 5.648810 13 H 1.097097 2.182310 2.837414 4.261811 4.951199 14 H 1.097246 2.183605 2.822943 4.252816 4.931589 6 7 8 9 10 6 H 0.000000 7 H 1.769253 0.000000 8 H 2.548227 3.095946 0.000000 9 H 3.071150 2.512276 1.756106 0.000000 10 H 2.598153 3.115863 2.531100 3.065691 0.000000 11 H 3.176907 2.615522 3.066008 2.496818 1.756108 12 H 4.951122 4.933129 3.784413 3.797363 2.528156 13 H 4.480751 4.817354 2.599207 3.178378 2.547037 14 H 4.815725 4.479288 3.113193 2.613211 3.095938 11 12 13 14 11 H 0.000000 12 H 2.485311 0.000000 13 H 3.071142 1.770677 0.000000 14 H 2.513526 1.770388 1.769209 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4093130 3.5972590 3.3791815 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1296400784 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003047 -0.000032 -0.008459 Rot= 1.000000 0.000007 0.000007 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457860142 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868852 0.000032978 -0.002439690 2 6 -0.001129750 -0.000118725 0.003184948 3 6 -0.001155997 0.000096093 0.003182430 4 6 0.000888490 -0.000009711 -0.002433773 5 1 0.000027671 -0.000009663 -0.000088888 6 1 0.000351089 0.000326419 0.000116855 7 1 -0.000320544 -0.000349331 -0.000160464 8 1 0.001580950 0.001116140 0.000178400 9 1 -0.001396638 -0.001180287 -0.000799723 10 1 -0.001328691 -0.001120755 -0.000868622 11 1 0.001592525 0.001190820 0.000264760 12 1 0.000035657 0.000009874 -0.000089477 13 1 -0.000353869 -0.000336899 -0.000136035 14 1 0.000340255 0.000353046 0.000089280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184948 RMS 0.001122358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056487 RMS 0.000707859 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00284 0.01424 0.03717 0.04106 Eigenvalues --- 0.04189 0.04796 0.04929 0.05160 0.05410 Eigenvalues --- 0.07406 0.07649 0.09268 0.12391 0.12745 Eigenvalues --- 0.12893 0.14029 0.14655 0.15536 0.16409 Eigenvalues --- 0.19044 0.23467 0.28316 0.29028 0.31138 Eigenvalues --- 0.33006 0.33075 0.33401 0.33451 0.33596 Eigenvalues --- 0.33841 0.34019 0.34246 0.34356 0.34971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64691401D-04 EMin= 2.63327904D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01546319 RMS(Int)= 0.00018342 Iteration 2 RMS(Cart)= 0.00017470 RMS(Int)= 0.00005082 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005082 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 0.00000 0.00000 -0.00008 -0.00008 2.89498 R2 2.07123 -0.00001 0.00000 0.00014 0.00014 2.07137 R3 2.07321 0.00020 0.00000 0.00001 0.00001 2.07322 R4 2.07349 -0.00022 0.00000 -0.00021 -0.00021 2.07328 R5 2.89906 -0.00004 0.00000 -0.00064 -0.00064 2.89841 R6 2.07794 -0.00031 0.00000 -0.00016 -0.00016 2.07778 R7 2.07768 0.00032 0.00000 0.00023 0.00023 2.07790 R8 2.89502 0.00000 0.00000 -0.00013 -0.00013 2.89490 R9 2.07813 -0.00031 0.00000 -0.00012 -0.00012 2.07801 R10 2.07755 0.00032 0.00000 0.00020 0.00020 2.07775 R11 2.07123 -0.00001 0.00000 0.00005 0.00005 2.07128 R12 2.07326 0.00019 0.00000 0.00016 0.00016 2.07342 R13 2.07348 -0.00022 0.00000 -0.00029 -0.00029 2.07319 A1 1.94613 0.00000 0.00000 0.00007 0.00007 1.94620 A2 1.93960 0.00080 0.00000 0.00097 0.00097 1.94058 A3 1.94125 -0.00078 0.00000 -0.00076 -0.00076 1.94049 A4 1.87936 -0.00029 0.00000 -0.00047 -0.00047 1.87889 A5 1.87873 0.00028 0.00000 0.00001 0.00001 1.87874 A6 1.87560 -0.00001 0.00000 0.00016 0.00016 1.87576 A7 1.97728 0.00005 0.00000 0.00091 0.00082 1.97809 A8 1.93353 -0.00186 0.00000 -0.02152 -0.02148 1.91205 A9 1.88869 0.00184 0.00000 0.02179 0.02182 1.91051 A10 1.90258 0.00106 0.00000 0.00182 0.00171 1.90430 A11 1.90742 -0.00108 0.00000 -0.00272 -0.00283 1.90459 A12 1.84984 -0.00002 0.00000 -0.00007 0.00006 1.84990 A13 1.97760 0.00000 0.00000 -0.00034 -0.00044 1.97716 A14 1.90273 0.00108 0.00000 0.00252 0.00241 1.90514 A15 1.90725 -0.00107 0.00000 -0.00204 -0.00214 1.90511 A16 1.93333 -0.00185 0.00000 -0.02135 -0.02132 1.91202 A17 1.88860 0.00185 0.00000 0.02184 0.02187 1.91047 A18 1.84980 -0.00003 0.00000 -0.00035 -0.00022 1.84958 A19 1.94597 0.00000 0.00000 -0.00011 -0.00011 1.94586 A20 1.93973 0.00079 0.00000 0.00073 0.00073 1.94046 A21 1.94140 -0.00078 0.00000 -0.00047 -0.00047 1.94093 A22 1.87931 -0.00029 0.00000 -0.00059 -0.00059 1.87872 A23 1.87860 0.00029 0.00000 0.00039 0.00039 1.87900 A24 1.87565 -0.00001 0.00000 0.00004 0.00004 1.87569 D1 3.12362 -0.00011 0.00000 0.01396 0.01397 3.13759 D2 -1.01515 -0.00009 0.00000 0.00070 0.00077 -1.01437 D3 1.00572 -0.00007 0.00000 0.00146 0.00139 1.00711 D4 -1.06260 0.00006 0.00000 0.01407 0.01408 -1.04852 D5 1.08182 0.00008 0.00000 0.00081 0.00088 1.08271 D6 3.10269 0.00010 0.00000 0.00157 0.00150 3.10419 D7 1.02634 0.00006 0.00000 0.01441 0.01442 1.04076 D8 -3.11243 0.00008 0.00000 0.00116 0.00122 -3.11120 D9 -1.09156 0.00010 0.00000 0.00191 0.00184 -1.08972 D10 3.14159 -0.00206 0.00000 0.00000 0.00000 3.14159 D11 0.98007 -0.00047 0.00000 0.02603 0.02605 1.00611 D12 -1.03428 -0.00045 0.00000 0.02617 0.02616 -1.00812 D13 0.98015 -0.00047 0.00000 0.02589 0.02590 1.00605 D14 -1.18137 0.00111 0.00000 0.05192 0.05195 -1.12942 D15 3.08746 0.00113 0.00000 0.05206 0.05206 3.13952 D16 -1.03427 -0.00044 0.00000 0.02646 0.02645 -1.00782 D17 3.08740 0.00114 0.00000 0.05249 0.05249 3.13989 D18 1.07305 0.00116 0.00000 0.05263 0.05260 1.12565 D19 3.12671 -0.00011 0.00000 0.01696 0.01695 -3.13953 D20 -1.05959 0.00006 0.00000 0.01663 0.01663 -1.04296 D21 1.02959 0.00006 0.00000 0.01686 0.01685 1.04644 D22 -1.01178 -0.00010 0.00000 0.00383 0.00390 -1.00788 D23 1.08511 0.00008 0.00000 0.00350 0.00357 1.08868 D24 -3.10890 0.00007 0.00000 0.00372 0.00380 -3.10510 D25 1.00888 -0.00006 0.00000 0.00437 0.00430 1.01318 D26 3.10577 0.00011 0.00000 0.00404 0.00397 3.10974 D27 -1.08824 0.00010 0.00000 0.00427 0.00420 -1.08404 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.039466 0.001800 NO RMS Displacement 0.015464 0.001200 NO Predicted change in Energy=-1.854930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658515 -0.660830 0.327053 2 6 0 0.436318 0.336430 0.719106 3 6 0 1.733116 -0.337106 1.185075 4 6 0 2.827046 0.661207 1.576799 5 1 0 3.739841 0.149293 1.902581 6 1 0 3.092721 1.309676 0.732547 7 1 0 2.497393 1.308947 2.398598 8 1 0 2.104713 -0.995691 0.386711 9 1 0 1.512257 -0.992594 2.039741 10 1 0 0.658404 0.993331 -0.134176 11 1 0 0.064275 0.993481 1.518444 12 1 0 -1.571726 -0.148328 0.003222 13 1 0 -0.329852 -1.307029 -0.496379 14 1 0 -0.923182 -1.310788 1.170384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531957 0.000000 3 C 2.561425 1.533774 0.000000 4 C 3.931766 2.560605 1.531913 0.000000 5 H 4.741743 3.514100 2.185942 1.096077 0.000000 6 H 4.256653 2.829110 2.182933 1.097205 1.770377 7 H 4.258061 2.830992 2.183174 1.097084 1.770454 8 H 2.784083 2.160689 1.099638 2.164113 2.506490 9 H 2.784891 2.160562 1.099499 2.162878 2.506960 10 H 2.164083 1.099514 2.159975 2.782221 3.788936 11 H 2.163004 1.099579 2.160238 2.783292 3.790778 12 H 1.096120 2.186258 3.514882 4.741381 5.648795 13 H 1.097102 2.182975 2.832644 4.258876 4.943509 14 H 1.097133 2.182938 2.829168 4.256541 4.940823 6 7 8 9 10 6 H 0.000000 7 H 1.769221 0.000000 8 H 2.531893 3.084355 0.000000 9 H 3.083354 2.529103 1.755995 0.000000 10 H 2.603302 3.145861 2.513831 3.065759 0.000000 11 H 3.144694 2.606579 3.066107 2.512548 1.756173 12 H 4.941130 4.941580 3.792268 3.790929 2.509132 13 H 4.480113 4.818458 2.608426 3.150260 2.529723 14 H 4.815185 4.480163 3.143497 2.605454 3.084194 11 12 13 14 11 H 0.000000 12 H 2.505220 0.000000 13 H 3.083374 1.770436 0.000000 14 H 2.530983 1.770364 1.769224 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4138753 3.5974740 3.3795344 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1351582101 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001288 -0.000307 0.003872 Rot= 1.000000 0.000034 0.000039 -0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.458048709 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002493 0.000075336 -0.000069099 2 6 -0.000096249 0.000036258 0.000075847 3 6 0.000009084 -0.000062114 0.000126070 4 6 0.000145857 -0.000091549 -0.000153453 5 1 -0.000013943 0.000004253 0.000016457 6 1 -0.000004404 -0.000002679 0.000025599 7 1 -0.000036106 -0.000002179 0.000012447 8 1 0.000058081 0.000064626 0.000015229 9 1 -0.000050705 -0.000030272 -0.000013874 10 1 -0.000093131 -0.000026337 -0.000030133 11 1 0.000012300 0.000058802 -0.000012217 12 1 0.000058819 0.000013446 -0.000001828 13 1 -0.000003903 -0.000034591 -0.000005979 14 1 0.000011806 -0.000003000 0.000014934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153453 RMS 0.000056318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128440 RMS 0.000039277 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.85D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9247D-01 Trust test= 1.02D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00284 0.01422 0.03716 0.04103 Eigenvalues --- 0.04200 0.04796 0.04929 0.05158 0.05408 Eigenvalues --- 0.07420 0.07661 0.09146 0.12394 0.12746 Eigenvalues --- 0.12894 0.14032 0.14656 0.15444 0.16412 Eigenvalues --- 0.19044 0.23461 0.28327 0.29026 0.31154 Eigenvalues --- 0.33007 0.33066 0.33402 0.33446 0.33596 Eigenvalues --- 0.33843 0.34018 0.34247 0.34352 0.34978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97842931D-07 EMin= 2.63728507D-03 Quartic linear search produced a step of 0.03530. Iteration 1 RMS(Cart)= 0.00098928 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89498 -0.00005 0.00000 -0.00011 -0.00011 2.89487 R2 2.07137 -0.00005 0.00000 -0.00012 -0.00012 2.07125 R3 2.07322 0.00003 0.00000 0.00008 0.00008 2.07330 R4 2.07328 0.00001 -0.00001 0.00005 0.00004 2.07332 R5 2.89841 0.00013 -0.00002 0.00042 0.00040 2.89881 R6 2.07778 -0.00001 -0.00001 -0.00002 -0.00003 2.07775 R7 2.07790 0.00002 0.00001 0.00001 0.00002 2.07792 R8 2.89490 -0.00001 0.00000 -0.00003 -0.00004 2.89486 R9 2.07801 -0.00003 0.00000 -0.00007 -0.00008 2.07794 R10 2.07775 0.00001 0.00001 -0.00001 0.00000 2.07775 R11 2.07128 -0.00001 0.00000 -0.00004 -0.00004 2.07124 R12 2.07342 -0.00002 0.00001 -0.00008 -0.00008 2.07334 R13 2.07319 0.00002 -0.00001 0.00011 0.00010 2.07328 A1 1.94620 -0.00004 0.00000 -0.00017 -0.00016 1.94603 A2 1.94058 0.00003 0.00003 -0.00001 0.00003 1.94060 A3 1.94049 -0.00002 -0.00003 0.00008 0.00005 1.94055 A4 1.87889 0.00001 -0.00002 0.00001 0.00000 1.87889 A5 1.87874 0.00003 0.00000 0.00023 0.00023 1.87897 A6 1.87576 -0.00001 0.00001 -0.00014 -0.00014 1.87562 A7 1.97809 -0.00008 0.00003 -0.00044 -0.00041 1.97768 A8 1.91205 -0.00006 -0.00076 -0.00014 -0.00090 1.91115 A9 1.91051 0.00006 0.00077 -0.00022 0.00055 1.91106 A10 1.90430 0.00009 0.00006 0.00045 0.00051 1.90481 A11 1.90459 0.00002 -0.00010 0.00048 0.00037 1.90496 A12 1.84990 -0.00002 0.00000 -0.00010 -0.00010 1.84980 A13 1.97716 0.00008 -0.00002 0.00043 0.00042 1.97758 A14 1.90514 0.00002 0.00008 -0.00019 -0.00011 1.90503 A15 1.90511 -0.00006 -0.00008 -0.00012 -0.00020 1.90490 A16 1.91202 -0.00010 -0.00075 -0.00021 -0.00096 1.91106 A17 1.91047 0.00003 0.00077 -0.00011 0.00066 1.91113 A18 1.84958 0.00002 -0.00001 0.00019 0.00018 1.84976 A19 1.94586 0.00003 0.00000 0.00017 0.00016 1.94602 A20 1.94046 0.00003 0.00003 0.00006 0.00008 1.94055 A21 1.94093 -0.00007 -0.00002 -0.00030 -0.00032 1.94061 A22 1.87872 0.00000 -0.00002 0.00023 0.00021 1.87893 A23 1.87900 0.00001 0.00001 -0.00006 -0.00004 1.87895 A24 1.87569 0.00001 0.00000 -0.00009 -0.00009 1.87560 D1 3.13759 0.00001 0.00049 0.00159 0.00209 3.13967 D2 -1.01437 0.00002 0.00003 0.00177 0.00180 -1.01257 D3 1.00711 -0.00001 0.00005 0.00144 0.00149 1.00860 D4 -1.04852 0.00001 0.00050 0.00149 0.00199 -1.04653 D5 1.08271 0.00002 0.00003 0.00167 0.00170 1.08441 D6 3.10419 -0.00001 0.00005 0.00134 0.00139 3.10558 D7 1.04076 0.00000 0.00051 0.00136 0.00187 1.04263 D8 -3.11120 0.00002 0.00004 0.00154 0.00159 -3.10962 D9 -1.08972 -0.00002 0.00006 0.00121 0.00127 -1.08845 D10 3.14159 -0.00007 0.00000 0.00000 0.00000 3.14159 D11 1.00611 -0.00001 0.00092 0.00011 0.00103 1.00714 D12 -1.00812 -0.00002 0.00092 0.00006 0.00098 -1.00714 D13 1.00605 0.00000 0.00091 0.00015 0.00107 1.00712 D14 -1.12942 0.00006 0.00183 0.00026 0.00210 -1.12733 D15 3.13952 0.00005 0.00184 0.00021 0.00205 3.14157 D16 -1.00782 -0.00004 0.00093 -0.00024 0.00070 -1.00712 D17 3.13989 0.00003 0.00185 -0.00013 0.00173 -3.14157 D18 1.12565 0.00002 0.00186 -0.00018 0.00168 1.12733 D19 -3.13953 -0.00002 0.00060 -0.00084 -0.00024 -3.13976 D20 -1.04296 0.00001 0.00059 -0.00040 0.00019 -1.04277 D21 1.04644 0.00000 0.00059 -0.00067 -0.00008 1.04636 D22 -1.00788 -0.00001 0.00014 -0.00094 -0.00080 -1.00867 D23 1.08868 0.00002 0.00013 -0.00050 -0.00037 1.08832 D24 -3.10510 0.00000 0.00013 -0.00077 -0.00063 -3.10573 D25 1.01318 -0.00002 0.00015 -0.00089 -0.00074 1.01244 D26 3.10974 0.00001 0.00014 -0.00045 -0.00031 3.10943 D27 -1.08404 -0.00001 0.00015 -0.00072 -0.00058 -1.08462 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-4.187596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658443 -0.660911 0.327364 2 6 0 0.435943 0.336781 0.719337 3 6 0 1.733070 -0.336860 1.184938 4 6 0 2.827357 0.660948 1.576872 5 1 0 3.740038 0.148794 1.902518 6 1 0 3.092983 1.309840 0.732981 7 1 0 2.497699 1.308358 2.398998 8 1 0 2.105037 -0.994319 0.385876 9 1 0 1.512043 -0.993325 2.038810 10 1 0 0.657077 0.993236 -0.134516 11 1 0 0.064049 0.994235 1.518429 12 1 0 -1.571116 -0.148667 0.001822 13 1 0 -0.328903 -1.308211 -0.494905 14 1 0 -0.924024 -1.309900 1.171181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531898 0.000000 3 C 2.561206 1.533986 0.000000 4 C 3.931842 2.561115 1.531893 0.000000 5 H 4.741663 3.514584 2.186024 1.096054 0.000000 6 H 4.256945 2.829645 2.182945 1.097165 1.770459 7 H 4.258042 2.831265 2.182966 1.097135 1.770448 8 H 2.784135 2.160763 1.099596 2.163360 2.506021 9 H 2.783982 2.160597 1.099499 2.163344 2.507384 10 H 2.163360 1.099499 2.160526 2.783771 3.790414 11 H 2.163362 1.099591 2.160708 2.783948 3.791463 12 H 1.096058 2.186040 3.514658 4.741605 5.648848 13 H 1.097142 2.182973 2.831453 4.258148 4.942346 14 H 1.097154 2.182941 2.829690 4.256957 4.941267 6 7 8 9 10 6 H 0.000000 7 H 1.769175 0.000000 8 H 2.530942 3.083693 0.000000 9 H 3.083688 2.529624 1.756085 0.000000 10 H 2.605077 3.147362 2.513518 3.066062 0.000000 11 H 3.144992 2.607053 3.066375 2.513539 1.756106 12 H 4.941219 4.942128 3.791665 3.790598 2.507463 13 H 4.480089 4.817757 2.607368 3.147689 2.529564 14 H 4.815745 4.480067 3.145077 2.605268 3.083692 11 12 13 14 11 H 0.000000 12 H 2.506010 0.000000 13 H 3.083696 1.770416 0.000000 14 H 2.530990 1.770477 1.769184 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4118917 3.5972972 3.3793319 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1323903375 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000121 0.000168 0.000258 Rot= 1.000000 -0.000022 -0.000031 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.458049147 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015588 0.000021288 -0.000008987 2 6 0.000005940 -0.000008224 0.000005119 3 6 -0.000003222 0.000002214 -0.000006817 4 6 0.000025410 -0.000020241 -0.000005337 5 1 -0.000007118 -0.000010069 0.000003955 6 1 0.000001266 -0.000008394 0.000001489 7 1 0.000002949 0.000001349 0.000000967 8 1 -0.000006234 -0.000007526 0.000001010 9 1 -0.000008727 -0.000000256 0.000002828 10 1 0.000000984 0.000003413 -0.000002067 11 1 0.000002066 0.000012064 -0.000002068 12 1 0.000008591 0.000011489 0.000001985 13 1 -0.000001336 -0.000002065 0.000005359 14 1 -0.000004981 0.000004957 0.000002562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025410 RMS 0.000008391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009907 RMS 0.000003284 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.38D-07 DEPred=-4.19D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.10D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00264 0.00276 0.01445 0.03716 0.04114 Eigenvalues --- 0.04200 0.04796 0.04928 0.05169 0.05344 Eigenvalues --- 0.07352 0.07658 0.09142 0.12393 0.12745 Eigenvalues --- 0.12891 0.13973 0.14644 0.15547 0.16413 Eigenvalues --- 0.18742 0.23474 0.28513 0.28977 0.31154 Eigenvalues --- 0.33007 0.33056 0.33396 0.33445 0.33592 Eigenvalues --- 0.33837 0.34017 0.34233 0.34307 0.34897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04858 -0.04858 Iteration 1 RMS(Cart)= 0.00012617 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89487 0.00000 -0.00001 0.00000 0.00000 2.89487 R2 2.07125 -0.00001 -0.00001 -0.00002 -0.00003 2.07122 R3 2.07330 0.00000 0.00000 0.00000 0.00001 2.07331 R4 2.07332 0.00000 0.00000 0.00001 0.00001 2.07333 R5 2.89881 0.00000 0.00002 -0.00003 -0.00001 2.89880 R6 2.07775 0.00000 0.00000 0.00001 0.00000 2.07776 R7 2.07792 0.00000 0.00000 0.00001 0.00001 2.07794 R8 2.89486 0.00000 0.00000 0.00001 0.00001 2.89487 R9 2.07794 0.00000 0.00000 0.00001 0.00000 2.07794 R10 2.07775 0.00000 0.00000 0.00001 0.00001 2.07776 R11 2.07124 -0.00001 0.00000 -0.00002 -0.00002 2.07122 R12 2.07334 0.00000 0.00000 0.00000 -0.00001 2.07334 R13 2.07328 0.00001 0.00000 0.00002 0.00002 2.07330 A1 1.94603 0.00000 -0.00001 0.00000 -0.00001 1.94603 A2 1.94060 0.00000 0.00000 -0.00002 -0.00002 1.94058 A3 1.94055 0.00000 0.00000 0.00000 0.00000 1.94055 A4 1.87889 0.00000 0.00000 0.00005 0.00005 1.87893 A5 1.87897 0.00000 0.00001 0.00002 0.00004 1.87900 A6 1.87562 0.00000 -0.00001 -0.00005 -0.00006 1.87556 A7 1.97768 -0.00001 -0.00002 -0.00001 -0.00003 1.97765 A8 1.91115 0.00000 -0.00004 0.00001 -0.00003 1.91112 A9 1.91106 0.00000 0.00003 -0.00001 0.00002 1.91107 A10 1.90481 0.00000 0.00002 0.00002 0.00004 1.90485 A11 1.90496 0.00000 0.00002 0.00003 0.00005 1.90501 A12 1.84980 0.00000 0.00000 -0.00004 -0.00004 1.84976 A13 1.97758 0.00001 0.00002 0.00004 0.00006 1.97764 A14 1.90503 0.00000 -0.00001 -0.00001 -0.00001 1.90502 A15 1.90490 -0.00001 -0.00001 -0.00003 -0.00004 1.90486 A16 1.91106 0.00000 -0.00005 0.00005 0.00001 1.91106 A17 1.91113 0.00000 0.00003 -0.00004 -0.00001 1.91113 A18 1.84976 0.00000 0.00001 -0.00002 -0.00001 1.84975 A19 1.94602 0.00000 0.00001 0.00000 0.00001 1.94603 A20 1.94055 0.00000 0.00000 -0.00001 0.00000 1.94054 A21 1.94061 0.00000 -0.00002 -0.00001 -0.00003 1.94058 A22 1.87893 0.00000 0.00001 0.00005 0.00006 1.87899 A23 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A24 1.87560 0.00000 0.00000 -0.00004 -0.00004 1.87556 D1 3.13967 0.00000 0.00010 0.00020 0.00031 3.13998 D2 -1.01257 0.00000 0.00009 0.00022 0.00031 -1.01226 D3 1.00860 0.00000 0.00007 0.00018 0.00025 1.00885 D4 -1.04653 0.00000 0.00010 0.00025 0.00035 -1.04618 D5 1.08441 0.00000 0.00008 0.00027 0.00036 1.08477 D6 3.10558 0.00000 0.00007 0.00023 0.00030 3.10588 D7 1.04263 0.00000 0.00009 0.00017 0.00026 1.04289 D8 -3.10962 0.00000 0.00008 0.00019 0.00027 -3.10935 D9 -1.08845 0.00000 0.00006 0.00015 0.00021 -1.08824 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.00714 0.00000 0.00005 -0.00009 -0.00004 1.00711 D12 -1.00714 0.00000 0.00005 -0.00005 0.00000 -1.00714 D13 1.00712 0.00000 0.00005 -0.00002 0.00004 1.00715 D14 -1.12733 0.00000 0.00010 -0.00011 0.00000 -1.12733 D15 3.14157 0.00000 0.00010 -0.00006 0.00004 -3.14158 D16 -1.00712 0.00000 0.00003 0.00000 0.00003 -1.00709 D17 -3.14157 0.00000 0.00008 -0.00009 -0.00001 -3.14158 D18 1.12733 0.00000 0.00008 -0.00005 0.00003 1.12736 D19 -3.13976 0.00000 -0.00001 -0.00020 -0.00021 -3.13998 D20 -1.04277 0.00000 0.00001 -0.00014 -0.00013 -1.04290 D21 1.04636 0.00000 0.00000 -0.00020 -0.00020 1.04616 D22 -1.00867 0.00000 -0.00004 -0.00015 -0.00019 -1.00886 D23 1.08832 0.00000 -0.00002 -0.00008 -0.00010 1.08822 D24 -3.10573 0.00000 -0.00003 -0.00014 -0.00017 -3.10591 D25 1.01244 0.00000 -0.00004 -0.00016 -0.00019 1.01224 D26 3.10943 0.00000 -0.00002 -0.00009 -0.00011 3.10932 D27 -1.08462 0.00000 -0.00003 -0.00015 -0.00018 -1.08480 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-4.120525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4995 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1884 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1852 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6522 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6569 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4652 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3127 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.5008 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4956 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1374 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1462 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9857 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3068 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1502 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1429 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4954 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4999 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9835 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4988 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1851 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1887 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6547 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6559 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4641 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.89 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -58.0161 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.7884 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.9618 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.1321 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 177.9366 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.7381 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.1679 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.3635 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 57.7052 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -57.7049 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7036 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -64.5911 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -180.0012 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.704 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -179.9987 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 64.5912 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8953 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.7466 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.9522 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -57.7928 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.3559 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -177.9453 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 58.0084 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 178.157 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.1442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898450 RMS(Int)= 0.00637239 Iteration 2 RMS(Cart)= 0.00006598 RMS(Int)= 0.00637229 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637229 Iteration 1 RMS(Cart)= 0.00591441 RMS(Int)= 0.00419458 Iteration 2 RMS(Cart)= 0.00389369 RMS(Int)= 0.00464248 Iteration 3 RMS(Cart)= 0.00256336 RMS(Int)= 0.00533652 Iteration 4 RMS(Cart)= 0.00168755 RMS(Int)= 0.00590844 Iteration 5 RMS(Cart)= 0.00111097 RMS(Int)= 0.00632096 Iteration 6 RMS(Cart)= 0.00073139 RMS(Int)= 0.00660509 Iteration 7 RMS(Cart)= 0.00048149 RMS(Int)= 0.00679687 Iteration 8 RMS(Cart)= 0.00031698 RMS(Int)= 0.00692498 Iteration 9 RMS(Cart)= 0.00020868 RMS(Int)= 0.00701009 Iteration 10 RMS(Cart)= 0.00013738 RMS(Int)= 0.00706644 Iteration 11 RMS(Cart)= 0.00009044 RMS(Int)= 0.00710366 Iteration 12 RMS(Cart)= 0.00005954 RMS(Int)= 0.00712823 Iteration 13 RMS(Cart)= 0.00003920 RMS(Int)= 0.00714442 Iteration 14 RMS(Cart)= 0.00002580 RMS(Int)= 0.00715510 Iteration 15 RMS(Cart)= 0.00001699 RMS(Int)= 0.00716213 Iteration 16 RMS(Cart)= 0.00001118 RMS(Int)= 0.00716676 Iteration 17 RMS(Cart)= 0.00000736 RMS(Int)= 0.00716981 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00717182 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00717314 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00717401 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717458 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662683 -0.660667 0.340768 2 6 0 0.446075 0.336774 0.690984 3 6 0 1.743265 -0.336806 1.156476 4 6 0 2.822181 0.660681 1.589888 5 1 0 3.731158 0.148527 1.925715 6 1 0 3.101319 1.326651 0.763813 7 1 0 2.470630 1.290817 2.416411 8 1 0 2.114245 -0.994221 0.356916 9 1 0 1.523175 -0.993216 2.010637 10 1 0 0.668098 0.993299 -0.162587 11 1 0 0.073242 0.994067 1.489780 12 1 0 -1.578815 -0.148426 0.025121 13 1 0 -0.354719 -1.325221 -0.476133 14 1 0 -0.914361 -1.292261 1.201917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531955 0.000000 3 C 2.561026 1.533980 0.000000 4 C 3.930718 2.561020 1.531955 0.000000 5 H 4.740537 3.514508 2.186091 1.096048 0.000000 6 H 4.277396 2.834693 2.183022 1.097194 1.770505 7 H 4.234883 2.825972 2.183037 1.097178 1.770463 8 H 2.796936 2.160078 1.099598 2.181764 2.526145 9 H 2.770745 2.161134 1.099502 2.144719 2.487162 10 H 2.181731 1.099501 2.159882 2.796762 3.802233 11 H 2.144752 1.099597 2.161318 2.770890 3.779593 12 H 1.096048 2.186086 3.514495 4.740455 5.647677 13 H 1.097179 2.183039 2.836180 4.278427 4.963385 14 H 1.097192 2.183024 2.824525 4.233940 4.917377 6 7 8 9 10 6 H 0.000000 7 H 1.769219 0.000000 8 H 2.554667 3.096761 0.000000 9 H 3.070324 2.505819 1.756177 0.000000 10 H 2.624863 3.160517 2.512262 3.065991 0.000000 11 H 3.131596 2.587310 3.066327 2.514536 1.756181 12 H 4.962376 4.918099 3.803176 3.778662 2.527329 13 H 4.529248 4.815917 2.626654 3.133806 2.553429 14 H 4.814180 4.427805 3.158371 2.585544 3.096746 11 12 13 14 11 H 0.000000 12 H 2.485922 0.000000 13 H 3.070352 1.770456 0.000000 14 H 2.507095 1.770511 1.769220 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3818790 3.5983209 3.3809573 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1365524787 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003007 0.000051 -0.008418 Rot= 1.000000 -0.000009 -0.000007 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457816138 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946889 -0.000085272 -0.002971150 2 6 -0.001268445 0.000002100 0.003698339 3 6 -0.001372191 -0.000027297 0.003658455 4 6 0.001164491 0.000108053 -0.002893083 5 1 0.000033556 -0.000009415 -0.000086077 6 1 0.000337878 0.000315364 0.000134338 7 1 -0.000324208 -0.000361623 -0.000183102 8 1 0.001575427 0.001118410 0.000241241 9 1 -0.001362057 -0.001181316 -0.000849984 10 1 -0.001364432 -0.001119956 -0.000818538 11 1 0.001599252 0.001190814 0.000199625 12 1 0.000030026 0.000009478 -0.000089856 13 1 -0.000348902 -0.000322783 -0.000111132 14 1 0.000352715 0.000363442 0.000070921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698339 RMS 0.001259328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534675 RMS 0.000775734 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00276 0.01443 0.03717 0.04116 Eigenvalues --- 0.04187 0.04796 0.04928 0.05169 0.05343 Eigenvalues --- 0.07345 0.07653 0.09149 0.12390 0.12744 Eigenvalues --- 0.12889 0.13959 0.14647 0.15547 0.16410 Eigenvalues --- 0.18729 0.23479 0.28512 0.28980 0.31136 Eigenvalues --- 0.33006 0.33054 0.33397 0.33444 0.33592 Eigenvalues --- 0.33838 0.34017 0.34233 0.34309 0.34893 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64789307D-04 EMin= 2.63932250D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01541779 RMS(Int)= 0.00018164 Iteration 2 RMS(Cart)= 0.00017331 RMS(Int)= 0.00005030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005030 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89497 0.00003 0.00000 0.00001 0.00001 2.89499 R2 2.07123 0.00000 0.00000 -0.00030 -0.00030 2.07093 R3 2.07337 0.00019 0.00000 0.00011 0.00011 2.07348 R4 2.07339 -0.00023 0.00000 -0.00008 -0.00008 2.07331 R5 2.89880 0.00005 0.00000 -0.00043 -0.00043 2.89837 R6 2.07776 -0.00031 0.00000 -0.00008 -0.00008 2.07768 R7 2.07794 0.00031 0.00000 0.00045 0.00045 2.07839 R8 2.89497 0.00004 0.00000 0.00014 0.00014 2.89512 R9 2.07794 -0.00031 0.00000 -0.00011 -0.00011 2.07783 R10 2.07776 0.00031 0.00000 0.00031 0.00031 2.07806 R11 2.07123 0.00000 0.00000 -0.00028 -0.00028 2.07095 R12 2.07340 0.00018 0.00000 0.00000 0.00000 2.07340 R13 2.07337 -0.00024 0.00000 0.00001 0.00001 2.07338 A1 1.94604 0.00000 0.00000 -0.00010 -0.00010 1.94594 A2 1.94059 0.00078 0.00000 0.00060 0.00060 1.94119 A3 1.94055 -0.00079 0.00000 -0.00088 -0.00088 1.93967 A4 1.87891 -0.00028 0.00000 0.00039 0.00039 1.87931 A5 1.87898 0.00029 0.00000 0.00072 0.00072 1.87970 A6 1.87558 0.00000 0.00000 -0.00071 -0.00071 1.87487 A7 1.97742 0.00009 0.00000 0.00040 0.00030 1.97772 A8 1.93633 -0.00207 0.00000 -0.02201 -0.02197 1.91436 A9 1.88585 0.00202 0.00000 0.02183 0.02186 1.90771 A10 1.90394 0.00107 0.00000 0.00287 0.00276 1.90670 A11 1.90579 -0.00109 0.00000 -0.00193 -0.00205 1.90374 A12 1.84990 -0.00003 0.00000 -0.00086 -0.00073 1.84917 A13 1.97741 0.00004 0.00000 0.00096 0.00087 1.97828 A14 1.90411 0.00108 0.00000 0.00253 0.00244 1.90654 A15 1.90564 -0.00107 0.00000 -0.00292 -0.00303 1.90260 A16 1.93628 -0.00206 0.00000 -0.02120 -0.02116 1.91512 A17 1.88590 0.00203 0.00000 0.02147 0.02150 1.90740 A18 1.84989 -0.00003 0.00000 -0.00059 -0.00047 1.84942 A19 1.94604 0.00000 0.00000 0.00010 0.00009 1.94614 A20 1.94055 0.00078 0.00000 0.00069 0.00069 1.94124 A21 1.94059 -0.00080 0.00000 -0.00120 -0.00120 1.93939 A22 1.87897 -0.00028 0.00000 0.00054 0.00054 1.87951 A23 1.87893 0.00029 0.00000 0.00044 0.00044 1.87937 A24 1.87558 0.00000 0.00000 -0.00055 -0.00055 1.87503 D1 3.12842 -0.00002 0.00000 0.01793 0.01793 -3.13684 D2 -1.00634 -0.00013 0.00000 0.00519 0.00526 -1.00108 D3 1.01449 -0.00012 0.00000 0.00484 0.00476 1.01925 D4 -1.05776 0.00015 0.00000 0.01877 0.01877 -1.03899 D5 1.09067 0.00004 0.00000 0.00603 0.00610 1.09678 D6 3.11150 0.00005 0.00000 0.00568 0.00561 3.11711 D7 1.03135 0.00015 0.00000 0.01768 0.01769 1.04903 D8 -3.10341 0.00004 0.00000 0.00494 0.00502 -3.09839 D9 -1.08258 0.00005 0.00000 0.00459 0.00452 -1.07806 D10 -3.07876 -0.00253 0.00000 0.00000 0.00000 -3.07876 D11 1.03818 -0.00071 0.00000 0.02496 0.02497 1.06315 D12 -0.97616 -0.00068 0.00000 0.02588 0.02586 -0.95030 D13 1.03823 -0.00071 0.00000 0.02616 0.02617 1.06440 D14 -1.12801 0.00111 0.00000 0.05112 0.05115 -1.07686 D15 3.14084 0.00114 0.00000 0.05203 0.05203 -3.09031 D16 -0.97611 -0.00067 0.00000 0.02666 0.02665 -0.94946 D17 3.14084 0.00115 0.00000 0.05162 0.05162 -3.09073 D18 1.12650 0.00118 0.00000 0.05254 0.05251 1.17901 D19 3.13165 -0.00002 0.00000 0.01222 0.01222 -3.13932 D20 -1.05448 0.00015 0.00000 0.01344 0.01345 -1.04104 D21 1.03462 0.00015 0.00000 0.01241 0.01242 1.04703 D22 -1.00294 -0.00014 0.00000 0.00007 0.00013 -1.00280 D23 1.09412 0.00004 0.00000 0.00129 0.00136 1.09548 D24 -3.09996 0.00003 0.00000 0.00026 0.00033 -3.09963 D25 1.01788 -0.00011 0.00000 0.00027 0.00020 1.01808 D26 3.11494 0.00006 0.00000 0.00149 0.00142 3.11636 D27 -1.07915 0.00005 0.00000 0.00046 0.00039 -1.07876 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.038952 0.001800 NO RMS Displacement 0.015419 0.001200 NO Predicted change in Energy=-1.854101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664137 -0.660615 0.344418 2 6 0 0.444504 0.336799 0.695110 3 6 0 1.742133 -0.336355 1.159234 4 6 0 2.821566 0.660392 1.593329 5 1 0 3.734917 0.148094 1.916346 6 1 0 3.091157 1.336519 0.772349 7 1 0 2.473967 1.280449 2.429103 8 1 0 2.128850 -0.973608 0.350934 9 1 0 1.515242 -1.013181 1.995707 10 1 0 0.658002 0.974218 -0.174906 11 1 0 0.088047 1.013564 1.485408 12 1 0 -1.574528 -0.148748 0.012518 13 1 0 -0.349915 -1.336928 -0.460440 14 1 0 -0.926994 -1.280600 1.210596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531961 0.000000 3 C 2.561094 1.533750 0.000000 4 C 3.931280 2.561627 1.532031 0.000000 5 H 4.740953 3.514804 2.186114 1.095901 0.000000 6 H 4.274799 2.830226 2.183588 1.097195 1.770737 7 H 4.238082 2.831241 2.182247 1.097185 1.770634 8 H 2.810478 2.161631 1.099541 2.166415 2.507624 9 H 2.756946 2.158815 1.099663 2.160841 2.506354 10 H 2.165740 1.099460 2.161682 2.811787 3.810933 11 H 2.161138 1.099838 2.159785 2.758352 3.772851 12 H 1.095891 2.185904 3.514312 4.741235 5.648263 13 H 1.097238 2.183520 2.828631 4.273821 4.953812 14 H 1.097150 2.182364 2.831691 4.238589 4.926729 6 7 8 9 10 6 H 0.000000 7 H 1.768870 0.000000 8 H 2.537777 3.085233 0.000000 9 H 3.082402 2.523435 1.755949 0.000000 10 H 2.636057 3.189414 2.496784 3.065318 0.000000 11 H 3.103454 2.579612 3.066066 2.530808 1.755858 12 H 4.954995 4.926742 3.809190 3.771864 2.506067 13 H 4.528583 4.813982 2.633364 3.101013 2.537484 14 H 4.815280 4.428348 3.189271 2.579231 3.084807 11 12 13 14 11 H 0.000000 12 H 2.506896 0.000000 13 H 3.082685 1.770631 0.000000 14 H 2.523692 1.770813 1.768772 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3881343 3.5975359 3.3803392 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1330481922 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001591 0.000334 0.004187 Rot= 1.000000 -0.000082 -0.000074 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.458004340 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341664 -0.000117412 -0.000463430 2 6 -0.000303821 0.000275939 0.000509624 3 6 -0.000159689 -0.000231175 0.000739485 4 6 -0.000012682 0.000119121 -0.000569895 5 1 0.000084855 -0.000029969 -0.000026671 6 1 0.000068029 -0.000029377 -0.000014760 7 1 0.000018129 -0.000084017 -0.000026718 8 1 0.000076872 0.000094370 0.000039004 9 1 0.000011382 -0.000033574 -0.000031093 10 1 -0.000024338 -0.000072699 -0.000025175 11 1 0.000052086 -0.000040362 -0.000038842 12 1 -0.000076258 0.000013717 -0.000040503 13 1 -0.000054628 0.000060636 -0.000051295 14 1 -0.000021601 0.000074802 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739485 RMS 0.000207875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551088 RMS 0.000125967 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-04 DEPred=-1.85D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.0363D+00 3.9090D-01 Trust test= 1.02D+00 RLast= 1.30D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00277 0.01427 0.03718 0.04112 Eigenvalues --- 0.04197 0.04797 0.04929 0.05169 0.05353 Eigenvalues --- 0.07347 0.07664 0.09118 0.12393 0.12744 Eigenvalues --- 0.12894 0.13973 0.14640 0.15461 0.16413 Eigenvalues --- 0.18741 0.23479 0.28520 0.28978 0.31152 Eigenvalues --- 0.33007 0.33055 0.33396 0.33444 0.33592 Eigenvalues --- 0.33835 0.34017 0.34228 0.34313 0.34888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09109312D-06 EMin= 2.63784078D-03 Quartic linear search produced a step of 0.03301. Iteration 1 RMS(Cart)= 0.00137669 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89499 -0.00002 0.00000 -0.00007 -0.00007 2.89492 R2 2.07093 0.00008 -0.00001 0.00024 0.00023 2.07116 R3 2.07348 -0.00001 0.00000 -0.00005 -0.00005 2.07343 R4 2.07331 -0.00003 0.00000 -0.00007 -0.00007 2.07324 R5 2.89837 0.00017 -0.00001 0.00064 0.00063 2.89900 R6 2.07768 -0.00003 0.00000 -0.00010 -0.00011 2.07757 R7 2.07839 -0.00007 0.00001 -0.00025 -0.00023 2.07816 R8 2.89512 -0.00007 0.00000 -0.00016 -0.00016 2.89496 R9 2.07783 -0.00006 0.00000 -0.00015 -0.00015 2.07768 R10 2.07806 -0.00001 0.00001 -0.00011 -0.00010 2.07796 R11 2.07095 0.00007 -0.00001 0.00024 0.00023 2.07118 R12 2.07340 0.00001 0.00000 0.00002 0.00002 2.07342 R13 2.07338 -0.00007 0.00000 -0.00019 -0.00019 2.07319 A1 1.94594 0.00004 0.00000 0.00005 0.00005 1.94599 A2 1.94119 0.00003 0.00002 0.00016 0.00018 1.94137 A3 1.93967 -0.00003 -0.00003 0.00004 0.00001 1.93968 A4 1.87931 -0.00006 0.00001 -0.00054 -0.00053 1.87878 A5 1.87970 -0.00002 0.00002 -0.00036 -0.00033 1.87937 A6 1.87487 0.00004 -0.00002 0.00064 0.00062 1.87549 A7 1.97772 0.00002 0.00001 0.00001 0.00002 1.97774 A8 1.91436 -0.00025 -0.00073 0.00017 -0.00055 1.91381 A9 1.90771 0.00022 0.00072 -0.00032 0.00040 1.90811 A10 1.90670 0.00003 0.00009 -0.00025 -0.00016 1.90653 A11 1.90374 -0.00004 -0.00007 -0.00007 -0.00014 1.90360 A12 1.84917 0.00002 -0.00002 0.00048 0.00046 1.84964 A13 1.97828 -0.00011 0.00003 -0.00068 -0.00066 1.97762 A14 1.90654 0.00008 0.00008 -0.00007 0.00001 1.90655 A15 1.90260 0.00005 -0.00010 0.00083 0.00073 1.90333 A16 1.91512 -0.00026 -0.00070 -0.00051 -0.00120 1.91391 A17 1.90740 0.00026 0.00071 0.00016 0.00087 1.90827 A18 1.84942 -0.00001 -0.00002 0.00034 0.00033 1.84976 A19 1.94614 0.00001 0.00000 -0.00008 -0.00007 1.94607 A20 1.94124 0.00004 0.00002 0.00001 0.00004 1.94128 A21 1.93939 -0.00003 -0.00004 0.00022 0.00019 1.93957 A22 1.87951 -0.00005 0.00002 -0.00063 -0.00062 1.87890 A23 1.87937 0.00001 0.00001 0.00000 0.00001 1.87938 A24 1.87503 0.00003 -0.00002 0.00047 0.00045 1.87549 D1 -3.13684 0.00008 0.00059 -0.00170 -0.00111 -3.13795 D2 -1.00108 -0.00005 0.00017 -0.00189 -0.00171 -1.00279 D3 1.01925 -0.00004 0.00016 -0.00139 -0.00124 1.01802 D4 -1.03899 0.00005 0.00062 -0.00225 -0.00163 -1.04061 D5 1.09678 -0.00008 0.00020 -0.00243 -0.00223 1.09455 D6 3.11711 -0.00007 0.00019 -0.00194 -0.00176 3.11535 D7 1.04903 0.00011 0.00058 -0.00131 -0.00072 1.04831 D8 -3.09839 -0.00003 0.00017 -0.00149 -0.00133 -3.09972 D9 -1.07806 -0.00002 0.00015 -0.00100 -0.00085 -1.07891 D10 -3.07876 -0.00055 0.00000 0.00000 0.00000 -3.07876 D11 1.06315 -0.00020 0.00082 0.00118 0.00200 1.06516 D12 -0.95030 -0.00026 0.00085 0.00035 0.00120 -0.94910 D13 1.06440 -0.00026 0.00086 -0.00005 0.00082 1.06522 D14 -1.07686 0.00008 0.00169 0.00113 0.00282 -1.07405 D15 -3.09031 0.00003 0.00172 0.00030 0.00202 -3.08830 D16 -0.94946 -0.00028 0.00088 -0.00045 0.00043 -0.94903 D17 -3.09073 0.00006 0.00170 0.00073 0.00243 -3.08829 D18 1.17901 0.00001 0.00173 -0.00010 0.00163 1.18064 D19 -3.13932 0.00013 0.00040 0.00337 0.00378 -3.13554 D20 -1.04104 0.00009 0.00044 0.00253 0.00297 -1.03807 D21 1.04703 0.00013 0.00041 0.00328 0.00369 1.05072 D22 -1.00280 -0.00003 0.00000 0.00243 0.00244 -1.00036 D23 1.09548 -0.00007 0.00004 0.00158 0.00163 1.09711 D24 -3.09963 -0.00003 0.00001 0.00233 0.00235 -3.09729 D25 1.01808 -0.00004 0.00001 0.00265 0.00266 1.02073 D26 3.11636 -0.00008 0.00005 0.00181 0.00185 3.11821 D27 -1.07876 -0.00004 0.00001 0.00256 0.00257 -1.07619 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004379 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-7.359755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664220 -0.660493 0.344426 2 6 0 0.444701 0.336679 0.694766 3 6 0 1.742105 -0.336811 1.160134 4 6 0 2.821110 0.660531 1.593635 5 1 0 3.735805 0.148728 1.914034 6 1 0 3.088840 1.337791 0.772965 7 1 0 2.474590 1.278932 2.430949 8 1 0 2.129970 -0.973270 0.351868 9 1 0 1.515131 -1.013931 1.996275 10 1 0 0.658877 0.972535 -0.176155 11 1 0 0.088594 1.014489 1.484152 12 1 0 -1.574719 -0.148435 0.012717 13 1 0 -0.350736 -1.336635 -0.460829 14 1 0 -0.927235 -1.280111 1.210769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531925 0.000000 3 C 2.561357 1.534084 0.000000 4 C 3.931049 2.561282 1.531948 0.000000 5 H 4.741173 3.514727 2.186081 1.096022 0.000000 6 H 4.273435 2.828394 2.183549 1.097206 1.770445 7 H 4.238758 2.832423 2.182230 1.097083 1.770657 8 H 2.811651 2.161868 1.099460 2.165401 2.505583 9 H 2.757370 2.159605 1.099609 2.161371 2.507974 10 H 2.165265 1.099403 2.161813 2.811539 3.809860 11 H 2.161312 1.099714 2.159884 2.757520 3.773127 12 H 1.096013 2.185998 3.514737 4.740996 5.648449 13 H 1.097213 2.183598 2.829692 4.274354 4.954402 14 H 1.097111 2.182310 2.831564 4.238250 4.927484 6 7 8 9 10 6 H 0.000000 7 H 1.769090 0.000000 8 H 2.537273 3.084437 0.000000 9 H 3.082799 2.523238 1.756062 0.000000 10 H 2.634191 3.191815 2.495812 3.065725 0.000000 11 H 3.100289 2.580568 3.066018 2.532147 1.756019 12 H 4.953346 4.927690 3.810525 3.772368 2.506232 13 H 4.528299 4.815188 2.635605 3.102089 2.536262 14 H 4.813932 4.428312 3.190355 2.579345 3.084432 11 12 13 14 11 H 0.000000 12 H 2.506816 0.000000 13 H 3.082815 1.770367 0.000000 14 H 2.524249 1.770665 1.769120 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3832098 3.5976825 3.3804337 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1316420801 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000127 -0.000232 -0.000021 Rot= 1.000000 0.000066 0.000064 0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.458005147 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194191 -0.000035584 -0.000472296 2 6 -0.000175894 0.000055804 0.000496464 3 6 -0.000188590 -0.000042057 0.000499522 4 6 0.000149972 0.000023948 -0.000481344 5 1 0.000016222 -0.000008536 -0.000001732 6 1 0.000015620 -0.000015318 -0.000006466 7 1 0.000008483 -0.000015930 -0.000003151 8 1 0.000001910 -0.000004714 0.000005863 9 1 0.000003174 -0.000000012 -0.000003475 10 1 0.000009580 -0.000008920 0.000000693 11 1 0.000003236 -0.000001167 -0.000006194 12 1 -0.000014828 0.000013125 -0.000012326 13 1 -0.000014493 0.000018387 -0.000009240 14 1 -0.000008582 0.000020974 -0.000006317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499522 RMS 0.000160906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479376 RMS 0.000102705 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.07D-07 DEPred=-7.36D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.10D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00263 0.00271 0.01432 0.03736 0.04105 Eigenvalues --- 0.04198 0.04796 0.04929 0.05038 0.05285 Eigenvalues --- 0.07300 0.07660 0.09198 0.12395 0.12744 Eigenvalues --- 0.12862 0.13878 0.14461 0.15525 0.16414 Eigenvalues --- 0.18624 0.23442 0.28329 0.28962 0.31156 Eigenvalues --- 0.33008 0.33068 0.33385 0.33448 0.33584 Eigenvalues --- 0.33804 0.34017 0.34124 0.34306 0.34736 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.88165587D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10629 -0.10629 Iteration 1 RMS(Cart)= 0.00020833 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89492 0.00000 -0.00001 0.00001 0.00000 2.89492 R2 2.07116 0.00002 0.00002 0.00003 0.00006 2.07122 R3 2.07343 0.00000 0.00000 -0.00001 -0.00001 2.07342 R4 2.07324 -0.00001 -0.00001 -0.00003 -0.00004 2.07320 R5 2.89900 0.00002 0.00007 -0.00001 0.00006 2.89906 R6 2.07757 -0.00001 -0.00001 -0.00001 -0.00002 2.07755 R7 2.07816 -0.00001 -0.00002 0.00000 -0.00002 2.07813 R8 2.89496 -0.00001 -0.00002 0.00000 -0.00001 2.89495 R9 2.07768 0.00000 -0.00002 0.00001 -0.00001 2.07767 R10 2.07796 -0.00001 -0.00001 -0.00001 -0.00002 2.07794 R11 2.07118 0.00001 0.00002 0.00002 0.00004 2.07122 R12 2.07342 0.00000 0.00000 0.00001 0.00001 2.07343 R13 2.07319 -0.00001 -0.00002 -0.00002 -0.00004 2.07315 A1 1.94599 0.00000 0.00000 -0.00003 -0.00002 1.94596 A2 1.94137 0.00000 0.00002 0.00001 0.00003 1.94140 A3 1.93968 0.00000 0.00000 0.00004 0.00005 1.93973 A4 1.87878 -0.00001 -0.00006 -0.00009 -0.00015 1.87863 A5 1.87937 0.00000 -0.00004 -0.00001 -0.00005 1.87932 A6 1.87549 0.00001 0.00007 0.00007 0.00014 1.87563 A7 1.97774 0.00001 0.00000 0.00007 0.00007 1.97780 A8 1.91381 -0.00019 -0.00006 0.00003 -0.00003 1.91379 A9 1.90811 0.00019 0.00004 -0.00005 -0.00001 1.90810 A10 1.90653 0.00000 -0.00002 -0.00008 -0.00010 1.90644 A11 1.90360 -0.00001 -0.00001 0.00001 0.00000 1.90360 A12 1.84964 0.00000 0.00005 0.00001 0.00006 1.84970 A13 1.97762 -0.00002 -0.00007 -0.00006 -0.00013 1.97749 A14 1.90655 0.00002 0.00000 0.00005 0.00005 1.90660 A15 1.90333 0.00000 0.00008 0.00003 0.00011 1.90344 A16 1.91391 -0.00019 -0.00013 0.00009 -0.00004 1.91387 A17 1.90827 0.00019 0.00009 -0.00007 0.00002 1.90829 A18 1.84976 0.00000 0.00004 -0.00004 0.00000 1.84975 A19 1.94607 0.00001 -0.00001 0.00005 0.00004 1.94611 A20 1.94128 0.00000 0.00000 -0.00003 -0.00003 1.94125 A21 1.93957 0.00000 0.00002 0.00001 0.00003 1.93960 A22 1.87890 -0.00001 -0.00007 -0.00008 -0.00014 1.87875 A23 1.87938 0.00000 0.00000 -0.00001 -0.00001 1.87937 A24 1.87549 0.00001 0.00005 0.00005 0.00010 1.87559 D1 -3.13795 0.00009 -0.00012 -0.00020 -0.00032 -3.13826 D2 -1.00279 -0.00004 -0.00018 -0.00023 -0.00041 -1.00320 D3 1.01802 -0.00004 -0.00013 -0.00023 -0.00036 1.01766 D4 -1.04061 0.00008 -0.00017 -0.00032 -0.00050 -1.04111 D5 1.09455 -0.00005 -0.00024 -0.00035 -0.00059 1.09396 D6 3.11535 -0.00005 -0.00019 -0.00035 -0.00054 3.11481 D7 1.04831 0.00009 -0.00008 -0.00020 -0.00027 1.04803 D8 -3.09972 -0.00004 -0.00014 -0.00023 -0.00037 -3.10009 D9 -1.07891 -0.00004 -0.00009 -0.00022 -0.00031 -1.07923 D10 -3.07876 -0.00048 0.00000 0.00000 0.00000 -3.07876 D11 1.06516 -0.00023 0.00021 -0.00011 0.00010 1.06526 D12 -0.94910 -0.00024 0.00013 -0.00011 0.00002 -0.94907 D13 1.06522 -0.00024 0.00009 -0.00003 0.00006 1.06528 D14 -1.07405 0.00001 0.00030 -0.00014 0.00016 -1.07388 D15 -3.08830 0.00000 0.00021 -0.00014 0.00008 -3.08822 D16 -0.94903 -0.00024 0.00005 -0.00001 0.00004 -0.94899 D17 -3.08829 0.00001 0.00026 -0.00012 0.00014 -3.08815 D18 1.18064 0.00000 0.00017 -0.00011 0.00006 1.18070 D19 -3.13554 0.00009 0.00040 -0.00002 0.00038 -3.13516 D20 -1.03807 0.00009 0.00032 -0.00010 0.00021 -1.03785 D21 1.05072 0.00009 0.00039 -0.00005 0.00034 1.05106 D22 -1.00036 -0.00004 0.00026 0.00006 0.00032 -1.00004 D23 1.09711 -0.00005 0.00017 -0.00002 0.00015 1.09727 D24 -3.09729 -0.00004 0.00025 0.00003 0.00028 -3.09700 D25 1.02073 -0.00004 0.00028 0.00003 0.00031 1.02104 D26 3.11821 -0.00005 0.00020 -0.00006 0.00014 3.11835 D27 -1.07619 -0.00004 0.00027 0.00000 0.00027 -1.07592 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.341894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,12) 1.096 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.096 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4968 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2321 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1355 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6461 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6798 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3159 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.6533 -DE/DX = -0.0002 ! ! A9 A(1,2,11) 109.3267 -DE/DX = 0.0002 ! ! A10 A(3,2,10) 109.2363 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0685 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9763 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3095 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2373 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0529 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.6591 -DE/DX = -0.0002 ! ! A17 A(4,3,9) 109.3358 -DE/DX = 0.0002 ! ! A18 A(8,3,9) 105.9833 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5014 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2271 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1292 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6528 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6803 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4574 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.7911 -DE/DX = 0.0001 ! ! D2 D(12,1,2,10) -57.4554 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.3281 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.6228 -DE/DX = 0.0001 ! ! D5 D(13,1,2,10) 62.7129 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 178.4964 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 60.0635 -DE/DX = 0.0001 ! ! D8 D(14,1,2,10) -177.6008 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.8172 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.4001 -DE/DX = -0.0005 ! ! D11 D(1,2,3,8) 61.0289 -DE/DX = -0.0002 ! ! D12 D(1,2,3,9) -54.3792 -DE/DX = -0.0002 ! ! D13 D(10,2,3,4) 61.0327 -DE/DX = -0.0002 ! ! D14 D(10,2,3,8) -61.5383 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -176.9464 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -54.3752 -DE/DX = -0.0002 ! ! D17 D(11,2,3,8) -176.9462 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 67.6457 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6533 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -59.4768 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 60.2018 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -57.3165 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.86 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -177.4614 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 58.4838 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 178.6603 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -61.6611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898627 RMS(Int)= 0.00637244 Iteration 2 RMS(Cart)= 0.00006595 RMS(Int)= 0.00637234 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637234 Iteration 1 RMS(Cart)= 0.00591673 RMS(Int)= 0.00419464 Iteration 2 RMS(Cart)= 0.00389575 RMS(Int)= 0.00464255 Iteration 3 RMS(Cart)= 0.00256496 RMS(Int)= 0.00533660 Iteration 4 RMS(Cart)= 0.00168873 RMS(Int)= 0.00590854 Iteration 5 RMS(Cart)= 0.00111182 RMS(Int)= 0.00632109 Iteration 6 RMS(Cart)= 0.00073198 RMS(Int)= 0.00660524 Iteration 7 RMS(Cart)= 0.00048191 RMS(Int)= 0.00679704 Iteration 8 RMS(Cart)= 0.00031727 RMS(Int)= 0.00692518 Iteration 9 RMS(Cart)= 0.00020887 RMS(Int)= 0.00701030 Iteration 10 RMS(Cart)= 0.00013751 RMS(Int)= 0.00706665 Iteration 11 RMS(Cart)= 0.00009053 RMS(Int)= 0.00710389 Iteration 12 RMS(Cart)= 0.00005960 RMS(Int)= 0.00712846 Iteration 13 RMS(Cart)= 0.00003924 RMS(Int)= 0.00714466 Iteration 14 RMS(Cart)= 0.00002583 RMS(Int)= 0.00715534 Iteration 15 RMS(Cart)= 0.00001701 RMS(Int)= 0.00716237 Iteration 16 RMS(Cart)= 0.00001120 RMS(Int)= 0.00716700 Iteration 17 RMS(Cart)= 0.00000737 RMS(Int)= 0.00717006 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00717206 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00717339 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00717426 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717483 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667660 -0.659735 0.358085 2 6 0 0.454792 0.336289 0.666314 3 6 0 1.752448 -0.336613 1.131933 4 6 0 2.814981 0.659847 1.606390 5 1 0 3.726397 0.148440 1.936705 6 1 0 3.095235 1.353807 0.804007 7 1 0 2.446520 1.260396 2.447341 8 1 0 2.139699 -0.973056 0.323364 9 1 0 1.526650 -1.013510 1.968558 10 1 0 0.669934 0.971917 -0.204520 11 1 0 0.097539 1.014053 1.455205 12 1 0 -1.581897 -0.147725 0.036621 13 1 0 -0.375914 -1.352355 -0.441346 14 1 0 -0.915912 -1.261755 1.241049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531982 0.000000 3 C 2.561283 1.534115 0.000000 4 C 3.927894 2.561039 1.531998 0.000000 5 H 4.738452 3.514624 2.186186 1.096050 0.000000 6 H 4.290987 2.833062 2.183606 1.097243 1.770390 7 H 4.213076 2.827191 2.182309 1.097097 1.770673 8 H 2.825003 2.161229 1.099458 2.183697 2.525516 9 H 2.744773 2.160249 1.099598 2.142682 2.487977 10 H 2.183568 1.099391 2.161064 2.824537 3.821639 11 H 2.142608 1.099701 2.160446 2.744596 3.761614 12 H 1.096049 2.186066 3.514718 4.738025 5.645885 13 H 1.097237 2.183690 2.834936 4.292317 4.973576 14 H 1.097125 2.182406 2.826294 4.212551 4.901390 6 7 8 9 10 6 H 0.000000 7 H 1.769210 0.000000 8 H 2.560929 3.097374 0.000000 9 H 3.069337 2.499208 1.756169 0.000000 10 H 2.654252 3.204972 2.494352 3.065641 0.000000 11 H 3.086368 2.561782 3.065956 2.533160 1.756160 12 H 4.971825 4.901277 3.822783 3.760988 2.526359 13 H 4.574176 4.810105 2.656493 3.089045 2.559712 14 H 4.808479 4.372909 3.203475 2.560665 3.097397 11 12 13 14 11 H 0.000000 12 H 2.486487 0.000000 13 H 3.069357 1.770306 0.000000 14 H 2.500450 1.770662 1.769253 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2969169 3.6001376 3.3849433 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1414023212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.73D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003050 -0.000013 -0.008438 Rot= 1.000000 0.000006 0.000009 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457684752 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022982 -0.000231974 -0.003485420 2 6 -0.001382674 0.000181913 0.004210919 3 6 -0.001607143 -0.000196774 0.004122513 4 6 0.001433237 0.000252123 -0.003333120 5 1 0.000041783 -0.000004790 -0.000081379 6 1 0.000330368 0.000309298 0.000150855 7 1 -0.000326958 -0.000375802 -0.000206494 8 1 0.001569329 0.001122815 0.000303505 9 1 -0.001323949 -0.001183740 -0.000906556 10 1 -0.001397785 -0.001120731 -0.000767549 11 1 0.001599191 0.001184327 0.000134894 12 1 0.000020025 0.000006260 -0.000093152 13 1 -0.000347835 -0.000314258 -0.000098615 14 1 0.000369430 0.000371335 0.000049598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210919 RMS 0.001400512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003005757 RMS 0.000850061 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00271 0.01434 0.03734 0.04107 Eigenvalues --- 0.04185 0.04795 0.04929 0.05038 0.05284 Eigenvalues --- 0.07293 0.07654 0.09208 0.12393 0.12743 Eigenvalues --- 0.12857 0.13858 0.14465 0.15527 0.16411 Eigenvalues --- 0.18606 0.23442 0.28327 0.28964 0.31137 Eigenvalues --- 0.33007 0.33067 0.33385 0.33447 0.33584 Eigenvalues --- 0.33805 0.34017 0.34125 0.34306 0.34734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61837341D-04 EMin= 2.63430502D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01480528 RMS(Int)= 0.00017531 Iteration 2 RMS(Cart)= 0.00016633 RMS(Int)= 0.00004987 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004987 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89503 0.00007 0.00000 0.00011 0.00011 2.89514 R2 2.07123 0.00001 0.00000 0.00032 0.00032 2.07155 R3 2.07348 0.00018 0.00000 -0.00006 -0.00006 2.07342 R4 2.07327 -0.00024 0.00000 -0.00048 -0.00048 2.07278 R5 2.89906 0.00013 0.00000 0.00046 0.00046 2.89952 R6 2.07755 -0.00032 0.00000 -0.00030 -0.00030 2.07725 R7 2.07813 0.00031 0.00000 0.00021 0.00021 2.07834 R8 2.89506 0.00007 0.00000 0.00011 0.00011 2.89517 R9 2.07767 -0.00032 0.00000 -0.00019 -0.00019 2.07748 R10 2.07794 0.00031 0.00000 0.00009 0.00009 2.07803 R11 2.07123 0.00001 0.00000 0.00018 0.00018 2.07141 R12 2.07349 0.00017 0.00000 0.00009 0.00009 2.07357 R13 2.07321 -0.00025 0.00000 -0.00041 -0.00041 2.07281 A1 1.94598 0.00001 0.00000 -0.00030 -0.00030 1.94567 A2 1.94140 0.00078 0.00000 0.00096 0.00096 1.94236 A3 1.93973 -0.00080 0.00000 -0.00068 -0.00068 1.93905 A4 1.87861 -0.00028 0.00000 -0.00102 -0.00102 1.87759 A5 1.87930 0.00029 0.00000 0.00029 0.00029 1.87959 A6 1.87565 0.00001 0.00000 0.00076 0.00076 1.87641 A7 1.97756 0.00012 0.00000 0.00118 0.00109 1.97865 A8 1.93896 -0.00227 0.00000 -0.02189 -0.02185 1.91712 A9 1.88285 0.00219 0.00000 0.02128 0.02130 1.90415 A10 1.90549 0.00108 0.00000 0.00220 0.00210 1.90759 A11 1.90434 -0.00109 0.00000 -0.00204 -0.00216 1.90218 A12 1.84988 -0.00003 0.00000 -0.00035 -0.00022 1.84965 A13 1.97726 0.00009 0.00000 -0.00011 -0.00020 1.97706 A14 1.90565 0.00109 0.00000 0.00326 0.00316 1.90880 A15 1.90418 -0.00108 0.00000 -0.00189 -0.00199 1.90218 A16 1.93905 -0.00226 0.00000 -0.02137 -0.02133 1.91772 A17 1.88303 0.00220 0.00000 0.02130 0.02133 1.90436 A18 1.84994 -0.00004 0.00000 -0.00078 -0.00066 1.84928 A19 1.94612 0.00001 0.00000 0.00047 0.00047 1.94660 A20 1.94126 0.00078 0.00000 0.00049 0.00049 1.94174 A21 1.93960 -0.00082 0.00000 -0.00110 -0.00110 1.93851 A22 1.87873 -0.00028 0.00000 -0.00086 -0.00086 1.87788 A23 1.87935 0.00030 0.00000 0.00042 0.00042 1.87977 A24 1.87561 0.00002 0.00000 0.00058 0.00058 1.87618 D1 3.13336 0.00006 0.00000 0.01344 0.01344 -3.13638 D2 -0.99723 -0.00017 0.00000 0.00038 0.00045 -0.99678 D3 1.02326 -0.00017 0.00000 0.00047 0.00040 1.02365 D4 -1.05269 0.00024 0.00000 0.01259 0.01259 -1.04010 D5 1.09991 0.00000 0.00000 -0.00047 -0.00040 1.09950 D6 3.12039 0.00001 0.00000 -0.00038 -0.00046 3.11994 D7 1.03648 0.00024 0.00000 0.01373 0.01374 1.05022 D8 -3.09410 0.00000 0.00000 0.00067 0.00074 -3.09336 D9 -1.07362 0.00000 0.00000 0.00077 0.00069 -1.07292 D10 -3.01593 -0.00301 0.00000 0.00000 0.00000 -3.01593 D11 1.09634 -0.00095 0.00000 0.02545 0.02546 1.12180 D12 -0.91810 -0.00091 0.00000 0.02563 0.02562 -0.89248 D13 1.09636 -0.00095 0.00000 0.02601 0.02602 1.12238 D14 -1.07455 0.00111 0.00000 0.05146 0.05148 -1.02307 D15 -3.08899 0.00115 0.00000 0.05164 0.05164 -3.03735 D16 -0.91801 -0.00090 0.00000 0.02634 0.02633 -0.89168 D17 -3.08892 0.00115 0.00000 0.05179 0.05179 -3.03713 D18 1.17983 0.00120 0.00000 0.05197 0.05194 1.23177 D19 3.13647 0.00006 0.00000 0.01456 0.01456 -3.13216 D20 -1.04943 0.00024 0.00000 0.01413 0.01413 -1.03531 D21 1.03952 0.00023 0.00000 0.01445 0.01445 1.05396 D22 -0.99407 -0.00017 0.00000 0.00235 0.00242 -0.99165 D23 1.10322 0.00000 0.00000 0.00192 0.00199 1.10521 D24 -3.09102 0.00000 0.00000 0.00224 0.00231 -3.08871 D25 1.02664 -0.00017 0.00000 0.00222 0.00215 1.02879 D26 3.12393 0.00001 0.00000 0.00179 0.00172 3.12565 D27 -1.07031 0.00000 0.00000 0.00211 0.00204 -1.06827 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.040060 0.001800 NO RMS Displacement 0.014802 0.001200 NO Predicted change in Energy=-1.839528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669578 -0.659453 0.361451 2 6 0 0.453707 0.335622 0.670010 3 6 0 1.751710 -0.337061 1.135776 4 6 0 2.813877 0.659944 1.610104 5 1 0 3.731153 0.150229 1.926847 6 1 0 3.083814 1.363192 0.812221 7 1 0 2.449467 1.249674 2.460148 8 1 0 2.155650 -0.953808 0.320276 9 1 0 1.519963 -1.033134 1.954919 10 1 0 0.661380 0.950718 -0.217031 11 1 0 0.112677 1.033115 1.448976 12 1 0 -1.579112 -0.147014 0.027020 13 1 0 -0.374549 -1.360652 -0.429204 14 1 0 -0.927349 -1.251371 1.248192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532042 0.000000 3 C 2.562450 1.534358 0.000000 4 C 3.928663 2.561125 1.532058 0.000000 5 H 4.740514 3.515062 2.186650 1.096143 0.000000 6 H 4.287451 2.827293 2.184044 1.097288 1.769949 7 H 4.216365 2.832515 2.181411 1.096882 1.770849 8 H 2.840819 2.163690 1.099356 2.168205 2.506427 9 H 2.733654 2.159025 1.099646 2.158616 2.508086 10 H 2.167658 1.099232 2.162702 2.838347 3.828903 11 H 2.158569 1.099812 2.159145 2.731611 3.755158 12 H 1.096216 2.186030 3.515655 4.738743 5.647708 13 H 1.097205 2.184405 2.831586 4.290413 4.968956 14 H 1.096869 2.181778 2.833012 4.216737 4.911892 6 7 8 9 10 6 H 0.000000 7 H 1.769448 0.000000 8 H 2.544010 3.085565 0.000000 9 H 3.081196 2.516038 1.755690 0.000000 10 H 2.664147 3.233251 2.479669 3.064344 0.000000 11 H 3.056479 2.555377 3.065219 2.550651 1.755974 12 H 4.963883 4.909205 3.832148 3.755831 2.506866 13 H 4.573918 4.810117 2.670046 3.062758 2.541770 14 H 4.807851 4.373437 3.233334 2.556643 3.085471 11 12 13 14 11 H 0.000000 12 H 2.505357 0.000000 13 H 3.081408 1.769754 0.000000 14 H 2.518104 1.770779 1.769516 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3011868 3.5984759 3.3835767 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1277520111 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001320 -0.000139 0.004032 Rot= 1.000000 0.000004 0.000007 0.000019 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457873247 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267130 0.000098178 -0.001222206 2 6 -0.000366917 0.000153881 0.001080245 3 6 -0.000403711 -0.000227424 0.001168440 4 6 0.000553071 -0.000001961 -0.001152538 5 1 -0.000070422 -0.000029926 0.000002596 6 1 -0.000032805 0.000038490 0.000045284 7 1 -0.000025835 0.000024908 0.000008779 8 1 0.000046541 0.000113141 0.000010729 9 1 -0.000059033 -0.000057899 -0.000008099 10 1 -0.000094453 -0.000002974 -0.000048461 11 1 0.000056318 0.000024489 -0.000023235 12 1 0.000071937 -0.000013593 0.000051762 13 1 0.000043488 -0.000072433 0.000032578 14 1 0.000014690 -0.000046877 0.000054125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222206 RMS 0.000383754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036207 RMS 0.000225355 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-04 DEPred=-1.84D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0363D+00 3.8445D-01 Trust test= 1.02D+00 RLast= 1.28D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00270 0.01419 0.03738 0.04105 Eigenvalues --- 0.04195 0.04796 0.04930 0.05034 0.05281 Eigenvalues --- 0.07304 0.07662 0.09079 0.12395 0.12744 Eigenvalues --- 0.12859 0.13881 0.14470 0.15463 0.16414 Eigenvalues --- 0.18621 0.23446 0.28327 0.28963 0.31158 Eigenvalues --- 0.33011 0.33049 0.33387 0.33442 0.33585 Eigenvalues --- 0.33816 0.34018 0.34130 0.34312 0.34744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.00358584D-07 EMin= 2.63384902D-03 Quartic linear search produced a step of 0.04428. Iteration 1 RMS(Cart)= 0.00161812 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89514 -0.00004 0.00001 -0.00010 -0.00009 2.89505 R2 2.07155 -0.00008 0.00001 -0.00029 -0.00028 2.07127 R3 2.07342 0.00004 0.00000 0.00009 0.00009 2.07351 R4 2.07278 0.00007 -0.00002 0.00027 0.00024 2.07303 R5 2.89952 0.00008 0.00002 0.00028 0.00030 2.89982 R6 2.07725 0.00002 -0.00001 0.00007 0.00006 2.07731 R7 2.07834 -0.00002 0.00001 -0.00009 -0.00008 2.07826 R8 2.89517 -0.00002 0.00001 -0.00003 -0.00003 2.89514 R9 2.07748 -0.00005 -0.00001 -0.00012 -0.00013 2.07735 R10 2.07803 0.00004 0.00000 0.00005 0.00006 2.07808 R11 2.07141 -0.00005 0.00001 -0.00017 -0.00016 2.07125 R12 2.07357 -0.00001 0.00000 -0.00006 -0.00006 2.07352 R13 2.07281 0.00003 -0.00002 0.00014 0.00013 2.07293 A1 1.94567 -0.00001 -0.00001 0.00023 0.00022 1.94589 A2 1.94236 0.00001 0.00004 -0.00018 -0.00014 1.94222 A3 1.93905 -0.00004 -0.00003 -0.00028 -0.00031 1.93874 A4 1.87759 0.00004 -0.00005 0.00076 0.00072 1.87831 A5 1.87959 0.00002 0.00001 0.00010 0.00012 1.87971 A6 1.87641 -0.00002 0.00003 -0.00062 -0.00058 1.87583 A7 1.97865 -0.00011 0.00005 -0.00075 -0.00070 1.97794 A8 1.91712 -0.00044 -0.00097 0.00019 -0.00078 1.91634 A9 1.90415 0.00047 0.00094 -0.00018 0.00077 1.90492 A10 1.90759 0.00012 0.00009 0.00055 0.00063 1.90822 A11 1.90218 -0.00001 -0.00010 0.00030 0.00020 1.90238 A12 1.84965 -0.00003 -0.00001 -0.00007 -0.00007 1.84958 A13 1.97706 0.00006 -0.00001 0.00049 0.00048 1.97753 A14 1.90880 0.00002 0.00014 -0.00062 -0.00049 1.90832 A15 1.90218 -0.00006 -0.00009 0.00008 -0.00001 1.90217 A16 1.91772 -0.00048 -0.00094 -0.00037 -0.00131 1.91641 A17 1.90436 0.00044 0.00094 0.00006 0.00101 1.90537 A18 1.84928 0.00002 -0.00003 0.00035 0.00033 1.84961 A19 1.94660 -0.00007 0.00002 -0.00038 -0.00036 1.94624 A20 1.94174 0.00005 0.00002 0.00008 0.00010 1.94185 A21 1.93851 -0.00002 -0.00005 0.00007 0.00003 1.93853 A22 1.87788 0.00004 -0.00004 0.00061 0.00057 1.87845 A23 1.87977 0.00003 0.00002 0.00006 0.00008 1.87986 A24 1.87618 -0.00003 0.00003 -0.00044 -0.00042 1.87577 D1 -3.13638 0.00015 0.00060 0.00159 0.00219 -3.13420 D2 -0.99678 -0.00009 0.00002 0.00191 0.00194 -0.99484 D3 1.02365 -0.00010 0.00002 0.00184 0.00185 1.02551 D4 -1.04010 0.00021 0.00056 0.00259 0.00315 -1.03695 D5 1.09950 -0.00004 -0.00002 0.00291 0.00290 1.10240 D6 3.11994 -0.00005 -0.00002 0.00284 0.00282 3.12275 D7 1.05022 0.00016 0.00061 0.00150 0.00211 1.05233 D8 -3.09336 -0.00009 0.00003 0.00182 0.00186 -3.09150 D9 -1.07292 -0.00010 0.00003 0.00175 0.00177 -1.07115 D10 -3.01593 -0.00104 0.00000 0.00000 0.00000 -3.01593 D11 1.12180 -0.00047 0.00113 0.00059 0.00172 1.12352 D12 -0.89248 -0.00048 0.00113 0.00047 0.00160 -0.89088 D13 1.12238 -0.00049 0.00115 -0.00013 0.00102 1.12340 D14 -1.02307 0.00008 0.00228 0.00046 0.00274 -1.02033 D15 -3.03735 0.00007 0.00229 0.00034 0.00262 -3.03473 D16 -0.89168 -0.00051 0.00117 -0.00051 0.00065 -0.89103 D17 -3.03713 0.00005 0.00229 0.00008 0.00237 -3.03476 D18 1.23177 0.00004 0.00230 -0.00005 0.00225 1.23402 D19 -3.13216 0.00018 0.00064 0.00093 0.00157 -3.13059 D20 -1.03531 0.00021 0.00063 0.00150 0.00213 -1.03318 D21 1.05396 0.00019 0.00064 0.00105 0.00169 1.05565 D22 -0.99165 -0.00012 0.00011 0.00020 0.00031 -0.99134 D23 1.10521 -0.00008 0.00009 0.00077 0.00086 1.10607 D24 -3.08871 -0.00010 0.00010 0.00032 0.00042 -3.08829 D25 1.02879 -0.00011 0.00010 0.00045 0.00054 1.02933 D26 3.12565 -0.00007 0.00008 0.00103 0.00110 3.12675 D27 -1.06827 -0.00009 0.00009 0.00057 0.00066 -1.06761 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004781 0.001800 NO RMS Displacement 0.001618 0.001200 NO Predicted change in Energy=-7.354640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669415 -0.659426 0.361631 2 6 0 0.453334 0.336255 0.669942 3 6 0 1.751342 -0.336704 1.135824 4 6 0 2.814099 0.659570 1.610315 5 1 0 3.731396 0.149044 1.925390 6 1 0 3.082974 1.364162 0.813301 7 1 0 2.450665 1.248257 2.461586 8 1 0 2.155712 -0.951956 0.319502 9 1 0 1.519187 -1.033957 1.953887 10 1 0 0.660273 0.950670 -0.217782 11 1 0 0.112591 1.034344 1.448438 12 1 0 -1.578491 -0.147941 0.024987 13 1 0 -0.372712 -1.362636 -0.426675 14 1 0 -0.928146 -1.249683 1.249358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531993 0.000000 3 C 2.561950 1.534518 0.000000 4 C 3.928592 2.561649 1.532043 0.000000 5 H 4.739843 3.515237 2.186317 1.096058 0.000000 6 H 4.287113 2.827040 2.184082 1.097258 1.770227 7 H 4.217104 2.833914 2.181467 1.096949 1.770888 8 H 2.840544 2.163420 1.099286 2.167184 2.504767 9 H 2.732313 2.159176 1.099675 2.159368 2.508819 10 H 2.167071 1.099265 2.163333 2.840008 3.829828 11 H 2.159060 1.099768 2.159399 2.732179 3.755927 12 H 1.096068 2.186030 3.515306 4.739218 5.647534 13 H 1.097252 2.184296 2.829406 4.288870 4.965993 14 H 1.096998 2.181607 2.833033 4.216625 4.911699 6 7 8 9 10 6 H 0.000000 7 H 1.769207 0.000000 8 H 2.543237 3.084875 0.000000 9 H 3.081776 2.516726 1.755876 0.000000 10 H 2.665256 3.236213 2.478910 3.064739 0.000000 11 H 3.055381 2.557111 3.065000 2.551835 1.755917 12 H 4.963583 4.911261 3.831116 3.755169 2.505583 13 H 4.573263 4.809393 2.668026 3.058494 2.542061 14 H 4.807433 4.373278 3.234726 2.555844 3.084984 11 12 13 14 11 H 0.000000 12 H 2.506745 0.000000 13 H 3.081733 1.770137 0.000000 14 H 2.517845 1.770839 1.769280 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2974511 3.5986951 3.3836681 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1278511031 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000097 0.000312 0.000101 Rot= 1.000000 -0.000011 0.000000 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.457873993 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311668 -0.000048061 -0.001002779 2 6 -0.000293535 0.000113514 0.001004556 3 6 -0.000390256 -0.000118383 0.000957284 4 6 0.000377995 0.000059325 -0.000978114 5 1 -0.000006010 -0.000011456 0.000006476 6 1 -0.000002179 -0.000003025 0.000009318 7 1 -0.000001431 -0.000001128 0.000004039 8 1 -0.000001751 -0.000001544 -0.000003014 9 1 -0.000002121 0.000001513 0.000000460 10 1 0.000003412 0.000001422 0.000000832 11 1 0.000001810 0.000004900 -0.000000103 12 1 0.000002869 0.000002327 0.000001252 13 1 0.000004374 0.000001084 0.000000981 14 1 -0.000004844 -0.000000488 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004556 RMS 0.000323650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944476 RMS 0.000201973 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.46D-07 DEPred=-7.35D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.01D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00265 0.00266 0.01415 0.03783 0.04100 Eigenvalues --- 0.04194 0.04797 0.04925 0.04945 0.05265 Eigenvalues --- 0.07309 0.07661 0.09128 0.12392 0.12743 Eigenvalues --- 0.12847 0.13885 0.14474 0.15513 0.16414 Eigenvalues --- 0.18754 0.23375 0.28352 0.29032 0.31137 Eigenvalues --- 0.33007 0.33066 0.33368 0.33448 0.33591 Eigenvalues --- 0.33778 0.34017 0.34083 0.34327 0.34728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.46567938D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01458 -0.01458 Iteration 1 RMS(Cart)= 0.00011520 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89505 0.00001 0.00000 0.00003 0.00002 2.89507 R2 2.07127 0.00000 0.00000 -0.00001 -0.00002 2.07125 R3 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R4 2.07303 0.00000 0.00000 0.00001 0.00001 2.07304 R5 2.89982 0.00000 0.00000 0.00000 0.00000 2.89982 R6 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 R7 2.07826 0.00000 0.00000 0.00001 0.00000 2.07826 R8 2.89514 -0.00001 0.00000 -0.00001 -0.00001 2.89513 R9 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R10 2.07808 0.00000 0.00000 -0.00001 -0.00001 2.07808 R11 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R12 2.07352 0.00000 0.00000 -0.00002 -0.00002 2.07350 R13 2.07293 0.00000 0.00000 0.00001 0.00001 2.07295 A1 1.94589 0.00000 0.00000 0.00003 0.00004 1.94593 A2 1.94222 -0.00001 0.00000 -0.00004 -0.00005 1.94217 A3 1.93874 0.00000 0.00000 0.00001 0.00001 1.93875 A4 1.87831 0.00000 0.00001 0.00004 0.00005 1.87836 A5 1.87971 0.00000 0.00000 -0.00001 -0.00001 1.87969 A6 1.87583 0.00000 -0.00001 -0.00003 -0.00004 1.87578 A7 1.97794 0.00000 -0.00001 0.00001 0.00000 1.97794 A8 1.91634 -0.00038 -0.00001 -0.00002 -0.00003 1.91631 A9 1.90492 0.00038 0.00001 0.00003 0.00005 1.90496 A10 1.90822 0.00001 0.00001 -0.00004 -0.00003 1.90819 A11 1.90238 -0.00001 0.00000 0.00002 0.00003 1.90241 A12 1.84958 0.00000 0.00000 -0.00001 -0.00001 1.84957 A13 1.97753 -0.00001 0.00001 -0.00009 -0.00008 1.97745 A14 1.90832 0.00002 -0.00001 0.00002 0.00001 1.90833 A15 1.90217 -0.00001 0.00000 0.00001 0.00001 1.90218 A16 1.91641 -0.00037 -0.00002 0.00006 0.00004 1.91645 A17 1.90537 0.00038 0.00001 -0.00003 -0.00002 1.90535 A18 1.84961 0.00000 0.00000 0.00003 0.00004 1.84964 A19 1.94624 -0.00001 -0.00001 -0.00002 -0.00003 1.94621 A20 1.94185 0.00000 0.00000 0.00003 0.00003 1.94188 A21 1.93853 0.00000 0.00000 -0.00004 -0.00004 1.93849 A22 1.87845 0.00001 0.00001 0.00006 0.00007 1.87852 A23 1.87986 0.00000 0.00000 -0.00001 -0.00001 1.87985 A24 1.87577 0.00000 -0.00001 -0.00002 -0.00003 1.87574 D1 -3.13420 0.00018 0.00003 0.00025 0.00028 -3.13392 D2 -0.99484 -0.00009 0.00003 0.00019 0.00022 -0.99462 D3 1.02551 -0.00009 0.00003 0.00019 0.00022 1.02572 D4 -1.03695 0.00018 0.00005 0.00030 0.00035 -1.03661 D5 1.10240 -0.00009 0.00004 0.00024 0.00028 1.10269 D6 3.12275 -0.00008 0.00004 0.00024 0.00028 3.12303 D7 1.05233 0.00017 0.00003 0.00024 0.00027 1.05260 D8 -3.09150 -0.00009 0.00003 0.00018 0.00021 -3.09129 D9 -1.07115 -0.00009 0.00003 0.00018 0.00020 -1.07095 D10 -3.01593 -0.00094 0.00000 0.00000 0.00000 -3.01593 D11 1.12352 -0.00047 0.00003 -0.00004 -0.00001 1.12351 D12 -0.89088 -0.00047 0.00002 -0.00009 -0.00007 -0.89094 D13 1.12340 -0.00046 0.00001 0.00005 0.00006 1.12347 D14 -1.02033 0.00001 0.00004 0.00001 0.00005 -1.02027 D15 -3.03473 0.00001 0.00004 -0.00004 0.00000 -3.03473 D16 -0.89103 -0.00046 0.00001 0.00007 0.00008 -0.89095 D17 -3.03476 0.00001 0.00003 0.00003 0.00007 -3.03469 D18 1.23402 0.00001 0.00003 -0.00002 0.00001 1.23403 D19 -3.13059 0.00017 0.00002 -0.00024 -0.00022 -3.13081 D20 -1.03318 0.00017 0.00003 -0.00016 -0.00012 -1.03330 D21 1.05565 0.00017 0.00002 -0.00019 -0.00016 1.05548 D22 -0.99134 -0.00009 0.00000 -0.00023 -0.00022 -0.99157 D23 1.10607 -0.00009 0.00001 -0.00014 -0.00013 1.10594 D24 -3.08829 -0.00009 0.00001 -0.00018 -0.00017 -3.08846 D25 1.02933 -0.00009 0.00001 -0.00017 -0.00016 1.02917 D26 3.12675 -0.00008 0.00002 -0.00009 -0.00007 3.12668 D27 -1.06761 -0.00008 0.00001 -0.00012 -0.00011 -1.06772 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.964174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5345 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4913 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2807 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0815 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.619 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6993 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4769 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3277 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7982 -DE/DX = -0.0004 ! ! A9 A(1,2,11) 109.1438 -DE/DX = 0.0004 ! ! A10 A(3,2,10) 109.333 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9983 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9733 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3044 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3385 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9863 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.8023 -DE/DX = -0.0004 ! ! A17 A(4,3,9) 109.1696 -DE/DX = 0.0004 ! ! A18 A(8,3,9) 105.9747 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5113 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2597 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0697 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6272 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7079 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4735 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.5764 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -57.0003 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 58.7572 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -59.4131 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 63.163 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 178.9205 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 60.294 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -177.13 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -61.3725 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -172.8001 -DE/DX = -0.0009 ! ! D11 D(1,2,3,8) 64.3731 -DE/DX = -0.0005 ! ! D12 D(1,2,3,9) -51.0435 -DE/DX = -0.0005 ! ! D13 D(10,2,3,4) 64.3663 -DE/DX = -0.0005 ! ! D14 D(10,2,3,8) -58.4604 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -173.8771 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -51.0523 -DE/DX = -0.0005 ! ! D17 D(11,2,3,8) -173.879 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 70.7043 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.3697 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -59.1967 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 60.4842 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -56.7998 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 63.3732 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.9459 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 58.9764 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 179.1494 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -61.1698 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899134 RMS(Int)= 0.00637239 Iteration 2 RMS(Cart)= 0.00006586 RMS(Int)= 0.00637229 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637229 Iteration 1 RMS(Cart)= 0.00592113 RMS(Int)= 0.00419457 Iteration 2 RMS(Cart)= 0.00389908 RMS(Int)= 0.00464248 Iteration 3 RMS(Cart)= 0.00256736 RMS(Int)= 0.00533652 Iteration 4 RMS(Cart)= 0.00169040 RMS(Int)= 0.00590845 Iteration 5 RMS(Cart)= 0.00111296 RMS(Int)= 0.00632099 Iteration 6 RMS(Cart)= 0.00073276 RMS(Int)= 0.00660514 Iteration 7 RMS(Cart)= 0.00048243 RMS(Int)= 0.00679693 Iteration 8 RMS(Cart)= 0.00031762 RMS(Int)= 0.00692506 Iteration 9 RMS(Cart)= 0.00020911 RMS(Int)= 0.00701018 Iteration 10 RMS(Cart)= 0.00013767 RMS(Int)= 0.00706654 Iteration 11 RMS(Cart)= 0.00009064 RMS(Int)= 0.00710378 Iteration 12 RMS(Cart)= 0.00005967 RMS(Int)= 0.00712835 Iteration 13 RMS(Cart)= 0.00003928 RMS(Int)= 0.00714455 Iteration 14 RMS(Cart)= 0.00002586 RMS(Int)= 0.00715523 Iteration 15 RMS(Cart)= 0.00001703 RMS(Int)= 0.00716226 Iteration 16 RMS(Cart)= 0.00001121 RMS(Int)= 0.00716690 Iteration 17 RMS(Cart)= 0.00000738 RMS(Int)= 0.00716995 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00717196 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00717328 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717415 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717472 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671999 -0.658163 0.375592 2 6 0 0.463235 0.335670 0.641592 3 6 0 1.761799 -0.336177 1.107537 4 6 0 2.807205 0.658340 1.622678 5 1 0 3.721130 0.148230 1.948067 6 1 0 3.088037 1.379196 0.844525 7 1 0 2.421551 1.228935 2.476538 8 1 0 2.165607 -0.951254 0.290805 9 1 0 1.531060 -1.033260 1.926142 10 1 0 0.670773 0.949998 -0.246052 11 1 0 0.121151 1.033553 1.419686 12 1 0 -1.584848 -0.147051 0.048749 13 1 0 -0.396383 -1.377772 -0.405582 14 1 0 -0.915505 -1.230245 1.279430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532063 0.000000 3 C 2.561795 1.534520 0.000000 4 C 3.923425 2.561414 1.532092 0.000000 5 H 4.735244 3.515095 2.186349 1.096061 0.000000 6 H 4.302163 2.831911 2.184168 1.097280 1.770279 7 H 4.188695 2.828419 2.181516 1.096989 1.770907 8 H 2.853962 2.162705 1.099287 2.185481 2.524884 9 H 2.719995 2.159696 1.099672 2.140594 2.488535 10 H 2.185328 1.099265 2.162588 2.853342 3.842092 11 H 2.140356 1.099770 2.159936 2.719720 3.744708 12 H 1.096063 2.186121 3.515231 4.734557 5.643404 13 H 1.097285 2.184353 2.834113 4.303785 4.982195 14 H 1.097039 2.181708 2.827873 4.188453 4.883202 6 7 8 9 10 6 H 0.000000 7 H 1.769251 0.000000 8 H 2.566804 3.097767 0.000000 9 H 3.068227 2.492676 1.756047 0.000000 10 H 2.686399 3.248928 2.477398 3.064609 0.000000 11 H 3.041824 2.539084 3.064903 2.552657 1.756061 12 H 4.979814 4.882492 3.843337 3.744175 2.525519 13 H 4.615715 4.800239 2.688989 3.044776 2.565693 14 H 4.798612 4.314694 3.247840 2.538252 3.097875 11 12 13 14 11 H 0.000000 12 H 2.486710 0.000000 13 H 3.068214 1.770180 0.000000 14 H 2.493815 1.770848 1.769326 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1565799 3.6026728 3.3911252 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1441824776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.73D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002997 0.000092 -0.008394 Rot= 1.000000 -0.000013 -0.000007 0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457469455 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088977 -0.000379041 -0.003983537 2 6 -0.001465861 0.000400342 0.004708559 3 6 -0.001852961 -0.000405917 0.004564238 4 6 0.001693179 0.000398932 -0.003761542 5 1 0.000044929 -0.000000155 -0.000073630 6 1 0.000325321 0.000313632 0.000169771 7 1 -0.000327109 -0.000376147 -0.000221182 8 1 0.001563770 0.001131369 0.000358879 9 1 -0.001286910 -0.001187273 -0.000968712 10 1 -0.001428929 -0.001121266 -0.000716028 11 1 0.001601862 0.001179353 0.000070008 12 1 0.000011465 -0.000001524 -0.000092505 13 1 -0.000353732 -0.000320735 -0.000086076 14 1 0.000386000 0.000368430 0.000031756 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708559 RMS 0.001542902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003453755 RMS 0.000926253 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00266 0.01415 0.03778 0.04102 Eigenvalues --- 0.04183 0.04797 0.04925 0.04945 0.05264 Eigenvalues --- 0.07301 0.07655 0.09138 0.12389 0.12741 Eigenvalues --- 0.12843 0.13864 0.14477 0.15514 0.16411 Eigenvalues --- 0.18733 0.23374 0.28350 0.29035 0.31118 Eigenvalues --- 0.33006 0.33064 0.33368 0.33447 0.33592 Eigenvalues --- 0.33778 0.34016 0.34084 0.34327 0.34726 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72716830D-04 EMin= 2.64840662D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01542609 RMS(Int)= 0.00018653 Iteration 2 RMS(Cart)= 0.00017728 RMS(Int)= 0.00005260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005260 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89518 0.00010 0.00000 0.00041 0.00041 2.89559 R2 2.07126 0.00002 0.00000 -0.00011 -0.00011 2.07115 R3 2.07357 0.00018 0.00000 0.00004 0.00004 2.07361 R4 2.07310 -0.00025 0.00000 -0.00013 -0.00013 2.07298 R5 2.89982 0.00021 0.00000 0.00095 0.00095 2.90077 R6 2.07731 -0.00032 0.00000 -0.00024 -0.00024 2.07707 R7 2.07826 0.00030 0.00000 0.00020 0.00020 2.07847 R8 2.89523 0.00010 0.00000 -0.00003 -0.00003 2.89521 R9 2.07735 -0.00033 0.00000 -0.00028 -0.00028 2.07707 R10 2.07808 0.00030 0.00000 0.00007 0.00007 2.07815 R11 2.07125 0.00001 0.00000 0.00002 0.00002 2.07128 R12 2.07356 0.00017 0.00000 -0.00017 -0.00017 2.07339 R13 2.07301 -0.00026 0.00000 -0.00017 -0.00017 2.07284 A1 1.94594 0.00001 0.00000 0.00033 0.00033 1.94627 A2 1.94217 0.00079 0.00000 0.00048 0.00048 1.94265 A3 1.93875 -0.00082 0.00000 -0.00110 -0.00110 1.93765 A4 1.87834 -0.00029 0.00000 0.00026 0.00026 1.87859 A5 1.87968 0.00029 0.00000 0.00026 0.00026 1.87994 A6 1.87581 0.00001 0.00000 -0.00021 -0.00021 1.87559 A7 1.97769 0.00016 0.00000 0.00067 0.00057 1.97825 A8 1.94145 -0.00246 0.00000 -0.02260 -0.02256 1.91889 A9 1.87968 0.00236 0.00000 0.02205 0.02208 1.90176 A10 1.90721 0.00108 0.00000 0.00266 0.00255 1.90975 A11 1.90310 -0.00109 0.00000 -0.00163 -0.00175 1.90135 A12 1.84980 -0.00004 0.00000 -0.00064 -0.00051 1.84929 A13 1.97720 0.00014 0.00000 -0.00032 -0.00041 1.97680 A14 1.90734 0.00109 0.00000 0.00323 0.00311 1.91045 A15 1.90287 -0.00109 0.00000 -0.00188 -0.00198 1.90090 A16 1.94160 -0.00246 0.00000 -0.02175 -0.02171 1.91989 A17 1.88006 0.00237 0.00000 0.02158 0.02161 1.90167 A18 1.84987 -0.00004 0.00000 -0.00030 -0.00017 1.84970 A19 1.94622 0.00001 0.00000 -0.00024 -0.00024 1.94598 A20 1.94188 0.00079 0.00000 0.00107 0.00107 1.94296 A21 1.93850 -0.00083 0.00000 -0.00163 -0.00163 1.93687 A22 1.87850 -0.00029 0.00000 0.00050 0.00050 1.87900 A23 1.87983 0.00030 0.00000 0.00042 0.00042 1.88025 A24 1.87576 0.00002 0.00000 -0.00008 -0.00008 1.87568 D1 3.13770 0.00014 0.00000 0.01676 0.01676 -3.12872 D2 -0.98861 -0.00021 0.00000 0.00327 0.00335 -0.98526 D3 1.03128 -0.00022 0.00000 0.00316 0.00309 1.03436 D4 -1.04819 0.00032 0.00000 0.01764 0.01764 -1.03056 D5 1.10868 -0.00003 0.00000 0.00415 0.00422 1.11291 D6 3.12857 -0.00004 0.00000 0.00404 0.00396 3.13253 D7 1.04104 0.00032 0.00000 0.01695 0.01695 1.05800 D8 -3.08526 -0.00004 0.00000 0.00346 0.00354 -3.08173 D9 -1.06538 -0.00004 0.00000 0.00335 0.00328 -1.06210 D10 -2.95310 -0.00345 0.00000 0.00000 0.00000 -2.95310 D11 1.15460 -0.00117 0.00000 0.02618 0.02620 1.18079 D12 -0.85997 -0.00112 0.00000 0.02580 0.02579 -0.83418 D13 1.15455 -0.00118 0.00000 0.02702 0.02703 1.18159 D14 -1.02093 0.00110 0.00000 0.05320 0.05323 -0.96771 D15 -3.03550 0.00116 0.00000 0.05282 0.05282 -2.98268 D16 -0.85998 -0.00112 0.00000 0.02722 0.02721 -0.83277 D17 -3.03547 0.00116 0.00000 0.05340 0.05340 -2.98206 D18 1.23315 0.00122 0.00000 0.05302 0.05300 1.28615 D19 3.14082 0.00014 0.00000 0.01173 0.01172 -3.13065 D20 -1.04488 0.00032 0.00000 0.01293 0.01293 -1.03195 D21 1.04394 0.00031 0.00000 0.01246 0.01245 1.05639 D22 -0.98555 -0.00022 0.00000 -0.00109 -0.00101 -0.98657 D23 1.11194 -0.00004 0.00000 0.00012 0.00019 1.11213 D24 -3.08243 -0.00004 0.00000 -0.00035 -0.00028 -3.08271 D25 1.03472 -0.00022 0.00000 -0.00060 -0.00067 1.03405 D26 3.13221 -0.00004 0.00000 0.00061 0.00054 3.13275 D27 -1.06216 -0.00004 0.00000 0.00013 0.00007 -1.06209 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.039718 0.001800 NO RMS Displacement 0.015422 0.001200 NO Predicted change in Energy=-1.895474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674030 -0.657512 0.379141 2 6 0 0.461887 0.335698 0.645813 3 6 0 1.761208 -0.336654 1.110575 4 6 0 2.806336 0.657955 1.626057 5 1 0 3.725017 0.148867 1.939471 6 1 0 3.077489 1.388109 0.853284 7 1 0 2.423854 1.217792 2.488311 8 1 0 2.181454 -0.930236 0.286461 9 1 0 1.525255 -1.053564 1.910402 10 1 0 0.660515 0.929487 -0.257553 11 1 0 0.136635 1.052919 1.413626 12 1 0 -1.581828 -0.147498 0.037071 13 1 0 -0.392879 -1.387559 -0.390316 14 1 0 -0.928103 -1.217803 1.287364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532282 0.000000 3 C 2.562875 1.535024 0.000000 4 C 3.924054 2.561478 1.532078 0.000000 5 H 4.736717 3.515178 2.186171 1.096072 0.000000 6 H 4.299218 2.827010 2.184858 1.097191 1.770541 7 H 4.190733 2.832349 2.180265 1.096900 1.771116 8 H 2.869974 2.165325 1.099141 2.169643 2.505892 9 H 2.708961 2.158701 1.099707 2.156692 2.507117 10 H 2.169091 1.099139 2.164812 2.868146 3.850643 11 H 2.157061 1.099878 2.159165 2.707107 3.737688 12 H 1.096004 2.186508 3.516260 4.735992 5.645314 13 H 1.097305 2.184904 2.827926 4.299403 4.974493 14 H 1.096973 2.181061 2.835502 4.192758 4.893318 6 7 8 9 10 6 H 0.000000 7 H 1.769056 0.000000 8 H 2.549293 3.085600 0.000000 9 H 3.080373 2.510083 1.755845 0.000000 10 H 2.699269 3.276011 2.463285 3.062727 0.000000 11 H 3.012467 2.532489 3.063444 2.571444 1.755711 12 H 4.973281 4.890611 3.851904 3.739558 2.504956 13 H 4.614578 4.796700 2.700808 3.013983 2.548719 14 H 4.798330 4.313932 3.279306 2.536556 3.085666 11 12 13 14 11 H 0.000000 12 H 2.507792 0.000000 13 H 3.080670 1.770314 0.000000 14 H 2.511133 1.770916 1.769150 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1522820 3.6014410 3.3898841 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1290055408 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001593 0.000447 0.004230 Rot= 1.000000 -0.000083 -0.000070 0.000049 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457659926 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579988 -0.000157173 -0.001375398 2 6 -0.000539824 0.000228032 0.001403690 3 6 -0.000705033 -0.000195271 0.001519559 4 6 0.000595212 0.000064963 -0.001327498 5 1 0.000038324 0.000051481 -0.000031907 6 1 0.000039245 0.000005069 -0.000042881 7 1 0.000018843 -0.000027685 -0.000002324 8 1 0.000040396 0.000062569 0.000029758 9 1 -0.000010571 -0.000065740 -0.000035685 10 1 -0.000038899 -0.000011673 -0.000012782 11 1 0.000015697 -0.000028190 -0.000034526 12 1 -0.000015250 0.000027019 -0.000039384 13 1 -0.000042450 0.000020979 -0.000037189 14 1 0.000024323 0.000025621 -0.000013434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519559 RMS 0.000477219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423284 RMS 0.000306686 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.90D-04 DEPred=-1.90D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.0363D+00 3.9676D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00267 0.01409 0.03788 0.04100 Eigenvalues --- 0.04193 0.04798 0.04929 0.04949 0.05268 Eigenvalues --- 0.07309 0.07665 0.09082 0.12392 0.12742 Eigenvalues --- 0.12848 0.13883 0.14473 0.15474 0.16413 Eigenvalues --- 0.18752 0.23374 0.28348 0.29036 0.31127 Eigenvalues --- 0.33006 0.33059 0.33365 0.33446 0.33591 Eigenvalues --- 0.33771 0.34014 0.34080 0.34331 0.34728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.08660561D-07 EMin= 2.64609734D-03 Quartic linear search produced a step of 0.02350. Iteration 1 RMS(Cart)= 0.00124997 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89559 -0.00009 0.00001 -0.00032 -0.00031 2.89528 R2 2.07115 0.00004 0.00000 0.00015 0.00014 2.07129 R3 2.07361 0.00000 0.00000 -0.00002 -0.00002 2.07358 R4 2.07298 -0.00003 0.00000 -0.00007 -0.00007 2.07291 R5 2.90077 0.00009 0.00002 0.00022 0.00024 2.90102 R6 2.07707 0.00000 -0.00001 -0.00001 -0.00001 2.07706 R7 2.07847 -0.00005 0.00000 -0.00016 -0.00015 2.07832 R8 2.89521 0.00006 0.00000 0.00013 0.00013 2.89534 R9 2.07707 -0.00004 -0.00001 -0.00005 -0.00006 2.07702 R10 2.07815 0.00002 0.00000 0.00003 0.00003 2.07817 R11 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R12 2.07339 0.00005 0.00000 0.00016 0.00015 2.07354 R13 2.07284 -0.00003 0.00000 -0.00008 -0.00009 2.07275 A1 1.94627 -0.00003 0.00001 -0.00022 -0.00022 1.94605 A2 1.94265 0.00005 0.00001 0.00033 0.00034 1.94299 A3 1.93765 -0.00003 -0.00003 -0.00007 -0.00009 1.93756 A4 1.87859 -0.00003 0.00001 -0.00042 -0.00041 1.87818 A5 1.87994 0.00003 0.00001 0.00009 0.00010 1.88003 A6 1.87559 0.00001 -0.00001 0.00029 0.00028 1.87588 A7 1.97825 -0.00002 0.00001 -0.00025 -0.00024 1.97801 A8 1.91889 -0.00058 -0.00053 0.00034 -0.00019 1.91870 A9 1.90176 0.00057 0.00052 -0.00046 0.00006 1.90182 A10 1.90975 0.00006 0.00006 0.00021 0.00026 1.91002 A11 1.90135 -0.00002 -0.00004 0.00011 0.00007 1.90142 A12 1.84929 0.00000 -0.00001 0.00006 0.00005 1.84934 A13 1.97680 0.00014 -0.00001 0.00084 0.00083 1.97762 A14 1.91045 0.00000 0.00007 -0.00053 -0.00046 1.90999 A15 1.90090 -0.00006 -0.00005 0.00032 0.00027 1.90117 A16 1.91989 -0.00065 -0.00051 -0.00075 -0.00126 1.91862 A17 1.90167 0.00056 0.00051 0.00031 0.00081 1.90248 A18 1.84970 0.00001 0.00000 -0.00024 -0.00024 1.84946 A19 1.94598 0.00007 -0.00001 0.00021 0.00021 1.94618 A20 1.94296 -0.00003 0.00003 -0.00045 -0.00043 1.94253 A21 1.93687 0.00001 -0.00004 0.00059 0.00055 1.93742 A22 1.87900 -0.00005 0.00001 -0.00064 -0.00062 1.87838 A23 1.88025 -0.00002 0.00001 0.00005 0.00006 1.88031 A24 1.87568 0.00002 0.00000 0.00022 0.00022 1.87590 D1 -3.12872 0.00025 0.00039 -0.00206 -0.00166 -3.13038 D2 -0.98526 -0.00012 0.00008 -0.00171 -0.00163 -0.98689 D3 1.03436 -0.00012 0.00007 -0.00171 -0.00164 1.03273 D4 -1.03056 0.00022 0.00041 -0.00251 -0.00210 -1.03265 D5 1.11291 -0.00014 0.00010 -0.00216 -0.00206 1.11084 D6 3.13253 -0.00015 0.00009 -0.00216 -0.00207 3.13046 D7 1.05800 0.00025 0.00040 -0.00197 -0.00157 1.05642 D8 -3.08173 -0.00011 0.00008 -0.00162 -0.00154 -3.08327 D9 -1.06210 -0.00012 0.00008 -0.00162 -0.00155 -1.06365 D10 -2.95310 -0.00142 0.00000 0.00000 0.00000 -2.95310 D11 1.18079 -0.00067 0.00062 0.00078 0.00140 1.18219 D12 -0.83418 -0.00065 0.00061 0.00117 0.00178 -0.83240 D13 1.18159 -0.00071 0.00064 -0.00042 0.00021 1.18180 D14 -0.96771 0.00004 0.00125 0.00036 0.00161 -0.96610 D15 -2.98268 0.00006 0.00124 0.00075 0.00199 -2.98068 D16 -0.83277 -0.00073 0.00064 -0.00067 -0.00003 -0.83280 D17 -2.98206 0.00003 0.00125 0.00011 0.00137 -2.98070 D18 1.28615 0.00005 0.00125 0.00050 0.00175 1.28790 D19 -3.13065 0.00030 0.00028 0.00333 0.00360 -3.12705 D20 -1.03195 0.00026 0.00030 0.00235 0.00266 -1.02929 D21 1.05639 0.00027 0.00029 0.00272 0.00302 1.05941 D22 -0.98657 -0.00010 -0.00002 0.00267 0.00265 -0.98392 D23 1.11213 -0.00013 0.00000 0.00170 0.00170 1.11383 D24 -3.08271 -0.00012 -0.00001 0.00207 0.00206 -3.08065 D25 1.03405 -0.00013 -0.00002 0.00214 0.00213 1.03617 D26 3.13275 -0.00016 0.00001 0.00117 0.00118 3.13393 D27 -1.06209 -0.00015 0.00000 0.00154 0.00154 -1.06055 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003635 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-5.497061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673937 -0.657689 0.379088 2 6 0 0.461622 0.335828 0.645197 3 6 0 1.760703 -0.336250 1.111446 4 6 0 2.806517 0.657865 1.626695 5 1 0 3.726029 0.148739 1.937603 6 1 0 3.076437 1.388676 0.853996 7 1 0 2.425777 1.216823 2.490231 8 1 0 2.181688 -0.929470 0.287489 9 1 0 1.524260 -1.053680 1.910682 10 1 0 0.660506 0.928515 -0.258826 11 1 0 0.135983 1.053863 1.411970 12 1 0 -1.582067 -0.147751 0.037542 13 1 0 -0.393426 -1.387452 -0.390853 14 1 0 -0.927283 -1.218018 1.287445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532117 0.000000 3 C 2.562644 1.535152 0.000000 4 C 3.924381 2.562339 1.532147 0.000000 5 H 4.736982 3.515917 2.186380 1.096073 0.000000 6 H 4.298656 2.826543 2.184675 1.097272 1.770203 7 H 4.192725 2.835174 2.180690 1.096854 1.771117 8 H 2.869991 2.165077 1.099110 2.168760 2.504077 9 H 2.708258 2.159024 1.099722 2.157364 2.508849 10 H 2.168805 1.099133 2.165113 2.869461 3.850946 11 H 2.156902 1.099798 2.159270 2.708260 3.739515 12 H 1.096080 2.186265 3.516094 4.736464 5.645708 13 H 1.097293 2.184994 2.828816 4.300402 4.975088 14 H 1.096935 2.180819 2.834388 4.192289 4.893265 6 7 8 9 10 6 H 0.000000 7 H 1.769225 0.000000 8 H 2.548589 3.085162 0.000000 9 H 3.080737 2.510735 1.755676 0.000000 10 H 2.699415 3.279728 2.462633 3.062995 0.000000 11 H 3.011595 2.536210 3.063164 2.572501 1.755676 12 H 4.972812 4.892909 3.852195 3.738801 2.505058 13 H 4.614811 4.799042 2.702056 3.014298 2.547923 14 H 4.797134 4.314876 3.278547 2.534856 3.085390 11 12 13 14 11 H 0.000000 12 H 2.506915 0.000000 13 H 3.080660 1.770099 0.000000 14 H 2.511470 1.771008 1.769293 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1560925 3.6006716 3.3892869 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1241522441 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000136 -0.000086 -0.000081 Rot= 1.000000 0.000063 0.000077 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.457660458 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447463 -0.000128974 -0.001425685 2 6 -0.000409620 0.000231734 0.001457584 3 6 -0.000601240 -0.000228211 0.001360438 4 6 0.000561502 0.000117402 -0.001384253 5 1 0.000002184 0.000005107 0.000003263 6 1 0.000000776 0.000002112 0.000003079 7 1 -0.000006578 -0.000005144 0.000004860 8 1 0.000004506 -0.000002862 0.000004186 9 1 -0.000000562 0.000001290 -0.000004430 10 1 -0.000001882 -0.000001660 0.000004857 11 1 -0.000004903 0.000004162 0.000005547 12 1 0.000006114 0.000004436 -0.000007745 13 1 -0.000000189 0.000000618 -0.000010622 14 1 0.000002428 -0.000000012 -0.000011078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457584 RMS 0.000465621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370503 RMS 0.000293052 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.33D-07 DEPred=-5.50D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.01D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00264 0.00269 0.01414 0.03920 0.04101 Eigenvalues --- 0.04202 0.04806 0.04859 0.04945 0.05269 Eigenvalues --- 0.07310 0.07662 0.09046 0.12386 0.12733 Eigenvalues --- 0.12834 0.14046 0.14467 0.15417 0.16426 Eigenvalues --- 0.18785 0.23395 0.28151 0.28967 0.31121 Eigenvalues --- 0.33003 0.33051 0.33326 0.33445 0.33581 Eigenvalues --- 0.33746 0.34008 0.34114 0.34407 0.34730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.77067015D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96941 0.03059 Iteration 1 RMS(Cart)= 0.00011259 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89528 0.00000 0.00001 -0.00002 -0.00001 2.89527 R2 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R3 2.07358 0.00000 0.00000 0.00001 0.00001 2.07360 R4 2.07291 -0.00001 0.00000 -0.00002 -0.00002 2.07288 R5 2.90102 0.00001 -0.00001 0.00004 0.00003 2.90104 R6 2.07706 -0.00001 0.00000 -0.00001 -0.00001 2.07705 R7 2.07832 0.00001 0.00000 0.00001 0.00002 2.07834 R8 2.89534 0.00000 0.00000 -0.00001 -0.00001 2.89533 R9 2.07702 0.00000 0.00000 -0.00001 -0.00001 2.07701 R10 2.07817 0.00000 0.00000 -0.00001 -0.00001 2.07817 R11 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R12 2.07354 0.00000 0.00000 0.00001 0.00001 2.07355 R13 2.07275 0.00000 0.00000 0.00000 0.00000 2.07276 A1 1.94605 -0.00001 0.00001 -0.00009 -0.00008 1.94597 A2 1.94299 0.00000 -0.00001 0.00003 0.00002 1.94302 A3 1.93756 0.00000 0.00000 0.00004 0.00005 1.93760 A4 1.87818 0.00000 0.00001 -0.00006 -0.00005 1.87814 A5 1.88003 0.00000 0.00000 0.00004 0.00004 1.88008 A6 1.87588 0.00000 -0.00001 0.00003 0.00002 1.87589 A7 1.97801 0.00001 0.00001 0.00007 0.00008 1.97810 A8 1.91870 -0.00055 0.00001 -0.00007 -0.00007 1.91863 A9 1.90182 0.00055 0.00000 0.00001 0.00000 1.90182 A10 1.91002 0.00002 -0.00001 -0.00001 -0.00002 1.91000 A11 1.90142 -0.00002 0.00000 0.00001 0.00001 1.90143 A12 1.84934 0.00000 0.00000 0.00000 -0.00001 1.84934 A13 1.97762 -0.00001 -0.00003 -0.00006 -0.00008 1.97754 A14 1.90999 0.00003 0.00001 0.00009 0.00010 1.91009 A15 1.90117 -0.00002 -0.00001 -0.00002 -0.00003 1.90114 A16 1.91862 -0.00055 0.00004 0.00001 0.00005 1.91867 A17 1.90248 0.00056 -0.00002 0.00000 -0.00002 1.90246 A18 1.84946 -0.00001 0.00001 -0.00002 -0.00001 1.84945 A19 1.94618 0.00001 -0.00001 0.00010 0.00009 1.94628 A20 1.94253 0.00000 0.00001 -0.00003 -0.00001 1.94252 A21 1.93742 -0.00001 -0.00002 -0.00005 -0.00006 1.93736 A22 1.87838 0.00000 0.00002 -0.00005 -0.00003 1.87835 A23 1.88031 0.00000 0.00000 0.00001 0.00001 1.88032 A24 1.87590 0.00000 -0.00001 0.00001 0.00001 1.87590 D1 -3.13038 0.00026 0.00005 0.00012 0.00017 -3.13021 D2 -0.98689 -0.00013 0.00005 0.00010 0.00015 -0.98673 D3 1.03273 -0.00012 0.00005 0.00006 0.00011 1.03284 D4 -1.03265 0.00025 0.00006 0.00001 0.00007 -1.03258 D5 1.11084 -0.00013 0.00006 -0.00001 0.00005 1.11090 D6 3.13046 -0.00013 0.00006 -0.00005 0.00001 3.13047 D7 1.05642 0.00025 0.00005 0.00009 0.00014 1.05656 D8 -3.08327 -0.00013 0.00005 0.00007 0.00012 -3.08315 D9 -1.06365 -0.00012 0.00005 0.00003 0.00008 -1.06357 D10 -2.95310 -0.00137 0.00000 0.00000 0.00000 -2.95310 D11 1.18219 -0.00068 -0.00004 -0.00004 -0.00008 1.18211 D12 -0.83240 -0.00068 -0.00005 -0.00005 -0.00010 -0.83250 D13 1.18180 -0.00067 -0.00001 0.00005 0.00005 1.18184 D14 -0.96610 0.00002 -0.00005 0.00002 -0.00003 -0.96613 D15 -2.98068 0.00002 -0.00006 0.00001 -0.00006 -2.98074 D16 -0.83280 -0.00067 0.00000 0.00006 0.00006 -0.83274 D17 -2.98070 0.00002 -0.00004 0.00003 -0.00002 -2.98072 D18 1.28790 0.00002 -0.00005 0.00001 -0.00004 1.28786 D19 -3.12705 0.00025 -0.00011 0.00002 -0.00009 -3.12713 D20 -1.02929 0.00025 -0.00008 0.00001 -0.00007 -1.02937 D21 1.05941 0.00025 -0.00009 -0.00002 -0.00011 1.05930 D22 -0.98392 -0.00013 -0.00008 0.00010 0.00002 -0.98390 D23 1.11383 -0.00013 -0.00005 0.00009 0.00004 1.11387 D24 -3.08065 -0.00013 -0.00006 0.00006 -0.00001 -3.08065 D25 1.03617 -0.00012 -0.00007 0.00008 0.00002 1.03619 D26 3.13393 -0.00012 -0.00004 0.00007 0.00004 3.13396 D27 -1.06055 -0.00012 -0.00005 0.00004 -0.00001 -1.06056 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.610137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5007 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3254 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0138 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6119 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.718 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4797 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3318 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.9334 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 108.966 -DE/DX = 0.0005 ! ! A10 A(3,2,10) 109.436 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9435 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9595 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3094 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4345 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9288 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.929 -DE/DX = -0.0005 ! ! A17 A(4,3,9) 109.0042 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 105.9662 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5081 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.299 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0062 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6231 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7338 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4809 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.3577 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -56.5444 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 59.171 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -59.1666 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 63.6467 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 179.3621 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 60.5285 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -176.6582 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -60.9428 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -169.2001 -DE/DX = -0.0014 ! ! D11 D(1,2,3,8) 67.7345 -DE/DX = -0.0007 ! ! D12 D(1,2,3,9) -47.6928 -DE/DX = -0.0007 ! ! D13 D(10,2,3,4) 67.7121 -DE/DX = -0.0007 ! ! D14 D(10,2,3,8) -55.3533 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -170.7806 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -47.7161 -DE/DX = -0.0007 ! ! D17 D(11,2,3,8) -170.7815 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 73.7912 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1666 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -58.9742 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 60.6997 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -56.3743 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 63.818 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.5081 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 59.3684 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 179.5608 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -60.7653 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899945 RMS(Int)= 0.00637225 Iteration 2 RMS(Cart)= 0.00006572 RMS(Int)= 0.00637215 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637215 Iteration 1 RMS(Cart)= 0.00592742 RMS(Int)= 0.00419438 Iteration 2 RMS(Cart)= 0.00390360 RMS(Int)= 0.00464229 Iteration 3 RMS(Cart)= 0.00257049 RMS(Int)= 0.00533630 Iteration 4 RMS(Cart)= 0.00169253 RMS(Int)= 0.00590818 Iteration 5 RMS(Cart)= 0.00111438 RMS(Int)= 0.00632068 Iteration 6 RMS(Cart)= 0.00073370 RMS(Int)= 0.00660480 Iteration 7 RMS(Cart)= 0.00048305 RMS(Int)= 0.00679657 Iteration 8 RMS(Cart)= 0.00031803 RMS(Int)= 0.00692468 Iteration 9 RMS(Cart)= 0.00020938 RMS(Int)= 0.00700979 Iteration 10 RMS(Cart)= 0.00013785 RMS(Int)= 0.00706614 Iteration 11 RMS(Cart)= 0.00009075 RMS(Int)= 0.00710337 Iteration 12 RMS(Cart)= 0.00005975 RMS(Int)= 0.00712794 Iteration 13 RMS(Cart)= 0.00003934 RMS(Int)= 0.00714414 Iteration 14 RMS(Cart)= 0.00002590 RMS(Int)= 0.00715482 Iteration 15 RMS(Cart)= 0.00001705 RMS(Int)= 0.00716185 Iteration 16 RMS(Cart)= 0.00001122 RMS(Int)= 0.00716648 Iteration 17 RMS(Cart)= 0.00000739 RMS(Int)= 0.00716953 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00717154 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00717286 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717373 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717431 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675703 -0.655942 0.393301 2 6 0 0.471381 0.334892 0.616877 3 6 0 1.771295 -0.335475 1.083323 4 6 0 2.798819 0.656157 1.638742 5 1 0 3.715205 0.147777 1.959946 6 1 0 3.079827 1.402812 0.885334 7 1 0 2.395774 1.196625 2.503968 8 1 0 2.191957 -0.928547 0.259099 9 1 0 1.536480 -1.052650 1.883261 10 1 0 0.670688 0.927405 -0.287160 11 1 0 0.144124 1.052707 1.383181 12 1 0 -1.587691 -0.146387 0.061591 13 1 0 -0.416163 -1.401573 -0.368807 14 1 0 -0.913183 -1.197800 1.317048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532169 0.000000 3 C 2.562543 1.535167 0.000000 4 C 3.917274 2.562106 1.532198 0.000000 5 H 4.730794 3.515855 2.186501 1.096077 0.000000 6 H 4.310983 2.831345 2.184742 1.097307 1.770201 7 H 4.161837 2.829661 2.180719 1.096889 1.771141 8 H 2.883713 2.164408 1.099107 2.187003 2.524210 9 H 2.696500 2.159500 1.099718 2.138531 2.488724 10 H 2.186958 1.099126 2.164352 2.882987 3.863468 11 H 2.138097 1.099808 2.159779 2.696288 3.728830 12 H 1.096084 2.186265 3.516031 4.730006 5.640123 13 H 1.097331 2.185090 2.833763 4.312843 4.989165 14 H 1.096957 2.180918 2.829250 4.161683 4.862702 6 7 8 9 10 6 H 0.000000 7 H 1.769299 0.000000 8 H 2.572104 3.097956 0.000000 9 H 3.067096 2.486544 1.755835 0.000000 10 H 2.721159 3.292232 2.461141 3.062832 0.000000 11 H 2.998130 2.519286 3.063095 2.573182 1.755850 12 H 4.986412 4.861778 3.864780 3.728303 2.524863 13 H 4.653965 4.786486 2.724024 3.001062 2.571390 14 H 4.784736 4.253380 3.291451 2.518435 3.098165 11 12 13 14 11 H 0.000000 12 H 2.486687 0.000000 13 H 3.067062 1.770088 0.000000 14 H 2.487379 1.771046 1.769367 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9641285 3.6059706 3.3995567 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1457501025 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.73D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003008 0.000076 -0.008368 Rot= 1.000000 -0.000011 -0.000005 0.000018 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457179527 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001142289 -0.000530398 -0.004425740 2 6 -0.001522512 0.000644579 0.005157085 3 6 -0.002097342 -0.000642423 0.004949016 4 6 0.001928342 0.000535949 -0.004144797 5 1 0.000049067 0.000007618 -0.000066127 6 1 0.000325905 0.000326249 0.000185954 7 1 -0.000321210 -0.000361777 -0.000228328 8 1 0.001552441 0.001136270 0.000413168 9 1 -0.001248605 -0.001189676 -0.001030681 10 1 -0.001456600 -0.001125341 -0.000662295 11 1 0.001611679 0.001180327 0.000003733 12 1 0.000004682 -0.000008009 -0.000090545 13 1 -0.000364805 -0.000333293 -0.000073665 14 1 0.000396671 0.000359926 0.000013222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157085 RMS 0.001674763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003859460 RMS 0.000998356 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00269 0.01415 0.03905 0.04104 Eigenvalues --- 0.04198 0.04806 0.04859 0.04946 0.05268 Eigenvalues --- 0.07302 0.07656 0.09054 0.12382 0.12732 Eigenvalues --- 0.12829 0.14026 0.14470 0.15419 0.16425 Eigenvalues --- 0.18756 0.23394 0.28148 0.28970 0.31101 Eigenvalues --- 0.33003 0.33050 0.33327 0.33444 0.33581 Eigenvalues --- 0.33746 0.34008 0.34115 0.34406 0.34729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82119047D-04 EMin= 2.64103814D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01541016 RMS(Int)= 0.00019018 Iteration 2 RMS(Cart)= 0.00018046 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005432 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89538 0.00012 0.00000 -0.00004 -0.00004 2.89534 R2 2.07130 0.00002 0.00000 0.00009 0.00009 2.07138 R3 2.07365 0.00019 0.00000 0.00015 0.00015 2.07381 R4 2.07295 -0.00025 0.00000 -0.00043 -0.00043 2.07252 R5 2.90104 0.00027 0.00000 0.00168 0.00168 2.90272 R6 2.07705 -0.00033 0.00000 -0.00038 -0.00038 2.07667 R7 2.07834 0.00029 0.00000 0.00021 0.00021 2.07855 R8 2.89543 0.00011 0.00000 0.00005 0.00005 2.89549 R9 2.07701 -0.00033 0.00000 -0.00039 -0.00039 2.07662 R10 2.07817 0.00029 0.00000 0.00004 0.00004 2.07821 R11 2.07129 0.00002 0.00000 0.00003 0.00003 2.07132 R12 2.07361 0.00018 0.00000 0.00015 0.00015 2.07376 R13 2.07282 -0.00024 0.00000 -0.00023 -0.00023 2.07259 A1 1.94598 0.00001 0.00000 -0.00069 -0.00069 1.94529 A2 1.94302 0.00081 0.00000 0.00135 0.00135 1.94437 A3 1.93761 -0.00083 0.00000 -0.00093 -0.00093 1.93667 A4 1.87811 -0.00029 0.00000 -0.00071 -0.00071 1.87740 A5 1.88006 0.00029 0.00000 0.00078 0.00078 1.88083 A6 1.87591 0.00000 0.00000 0.00024 0.00024 1.87615 A7 1.97783 0.00019 0.00000 0.00128 0.00118 1.97900 A8 1.94373 -0.00264 0.00000 -0.02318 -0.02313 1.92060 A9 1.87651 0.00252 0.00000 0.02184 0.02186 1.89838 A10 1.90897 0.00109 0.00000 0.00297 0.00286 1.91184 A11 1.90208 -0.00109 0.00000 -0.00158 -0.00171 1.90037 A12 1.84960 -0.00005 0.00000 -0.00078 -0.00064 1.84896 A13 1.97728 0.00019 0.00000 0.00026 0.00016 1.97744 A14 1.90907 0.00109 0.00000 0.00376 0.00364 1.91271 A15 1.90179 -0.00110 0.00000 -0.00183 -0.00194 1.89985 A16 1.94378 -0.00264 0.00000 -0.02268 -0.02264 1.92114 A17 1.87714 0.00252 0.00000 0.02205 0.02208 1.89922 A18 1.84971 -0.00005 0.00000 -0.00098 -0.00084 1.84886 A19 1.94629 0.00001 0.00000 0.00085 0.00085 1.94714 A20 1.94253 0.00080 0.00000 0.00060 0.00060 1.94313 A21 1.93736 -0.00082 0.00000 -0.00154 -0.00154 1.93582 A22 1.87832 -0.00029 0.00000 -0.00058 -0.00059 1.87774 A23 1.88030 0.00029 0.00000 0.00049 0.00049 1.88079 A24 1.87592 0.00001 0.00000 0.00018 0.00019 1.87611 D1 3.14141 0.00021 0.00000 0.01472 0.01472 -3.12706 D2 -0.98067 -0.00025 0.00000 0.00153 0.00161 -0.97907 D3 1.03835 -0.00026 0.00000 0.00092 0.00084 1.03919 D4 -1.04417 0.00040 0.00000 0.01426 0.01426 -1.02991 D5 1.11694 -0.00007 0.00000 0.00107 0.00115 1.11809 D6 3.13596 -0.00007 0.00000 0.00046 0.00038 3.13634 D7 1.04501 0.00039 0.00000 0.01483 0.01483 1.05984 D8 -3.07707 -0.00008 0.00000 0.00164 0.00172 -3.07536 D9 -1.05805 -0.00008 0.00000 0.00103 0.00095 -1.05710 D10 -2.89027 -0.00386 0.00000 0.00000 0.00000 -2.89027 D11 1.21320 -0.00138 0.00000 0.02664 0.02665 1.23985 D12 -0.80153 -0.00131 0.00000 0.02675 0.02674 -0.77478 D13 1.21293 -0.00138 0.00000 0.02716 0.02717 1.24010 D14 -0.96679 0.00110 0.00000 0.05379 0.05383 -0.91296 D15 -2.98151 0.00117 0.00000 0.05391 0.05392 -2.92760 D16 -0.80177 -0.00131 0.00000 0.02733 0.02732 -0.77446 D17 -2.98149 0.00117 0.00000 0.05396 0.05397 -2.92752 D18 1.28697 0.00124 0.00000 0.05408 0.05406 1.34103 D19 -3.13869 0.00021 0.00000 0.01374 0.01373 -3.12496 D20 -1.04095 0.00040 0.00000 0.01399 0.01398 -1.02696 D21 1.04775 0.00039 0.00000 0.01359 0.01359 1.06134 D22 -0.97784 -0.00025 0.00000 0.00123 0.00131 -0.97654 D23 1.11991 -0.00007 0.00000 0.00148 0.00156 1.12146 D24 -3.07459 -0.00008 0.00000 0.00108 0.00116 -3.07343 D25 1.04170 -0.00026 0.00000 0.00075 0.00068 1.04238 D26 3.13945 -0.00008 0.00000 0.00100 0.00093 3.14038 D27 -1.05504 -0.00008 0.00000 0.00060 0.00053 -1.05451 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.041515 0.001800 NO RMS Displacement 0.015404 0.001200 NO Predicted change in Energy=-1.944057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678027 -0.655292 0.396710 2 6 0 0.469856 0.334471 0.620785 3 6 0 1.770817 -0.335993 1.087095 4 6 0 2.798315 0.655657 1.642612 5 1 0 3.720550 0.149823 1.950894 6 1 0 3.068873 1.411358 0.894303 7 1 0 2.398963 1.184983 2.516245 8 1 0 2.208804 -0.907580 0.257015 9 1 0 1.530982 -1.072768 1.867525 10 1 0 0.659736 0.905436 -0.298772 11 1 0 0.159090 1.071877 1.375423 12 1 0 -1.584981 -0.145901 0.051087 13 1 0 -0.415029 -1.410016 -0.355313 14 1 0 -0.925139 -1.186053 1.324097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532148 0.000000 3 C 2.564258 1.536055 0.000000 4 C 3.918650 2.563008 1.532227 0.000000 5 H 4.734044 3.517142 2.187149 1.096094 0.000000 6 H 4.307889 2.826550 2.185258 1.097384 1.769898 7 H 4.164963 2.835066 2.179543 1.096770 1.771375 8 H 2.901200 2.167708 1.098899 2.170510 2.504536 9 H 2.686504 2.158859 1.099741 2.155034 2.509160 10 H 2.170064 1.098927 2.167088 2.899117 3.873051 11 H 2.154474 1.099920 2.159374 2.685170 3.723620 12 H 1.096129 2.185788 3.517218 4.731673 5.643170 13 H 1.097412 2.186098 2.830546 4.310950 4.985448 14 H 1.096731 2.180058 2.836715 4.166228 4.874409 6 7 8 9 10 6 H 0.000000 7 H 1.769385 0.000000 8 H 2.554081 3.085305 0.000000 9 H 3.079473 2.504330 1.755128 0.000000 10 H 2.735567 3.320750 2.448579 3.060262 0.000000 11 H 2.968765 2.516208 3.061114 2.593020 1.755357 12 H 4.979400 4.870325 3.874967 3.723943 2.503291 13 H 4.653951 4.785230 2.740782 2.973500 2.553358 14 H 4.783660 4.253550 3.322321 2.518070 3.085427 11 12 13 14 11 H 0.000000 12 H 2.505719 0.000000 13 H 3.079749 1.769728 0.000000 14 H 2.505281 1.771401 1.769404 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9667779 3.6029751 3.3968228 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1174774205 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001411 0.000211 0.004236 Rot= 1.000000 -0.000036 -0.000019 0.000074 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457372642 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542410 -0.000182846 -0.001994912 2 6 -0.000426091 0.000418651 0.001886199 3 6 -0.000873747 -0.000448774 0.001889985 4 6 0.000770628 0.000288778 -0.001848465 5 1 -0.000039612 -0.000056887 0.000006035 6 1 -0.000033143 0.000002175 0.000041085 7 1 0.000024713 0.000023488 0.000011342 8 1 -0.000010129 0.000056976 -0.000055702 9 1 0.000005371 -0.000035606 -0.000004096 10 1 0.000006276 0.000016925 -0.000022386 11 1 0.000038515 -0.000021440 -0.000045066 12 1 -0.000027323 -0.000035314 0.000047575 13 1 0.000042683 0.000011771 0.000044301 14 1 -0.000020550 -0.000037897 0.000044102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994912 RMS 0.000634078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778314 RMS 0.000381644 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.94D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.0363D+00 4.0057D-01 Trust test= 9.93D-01 RLast= 1.34D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00269 0.01406 0.03918 0.04102 Eigenvalues --- 0.04201 0.04807 0.04854 0.04947 0.05268 Eigenvalues --- 0.07311 0.07658 0.09076 0.12386 0.12732 Eigenvalues --- 0.12833 0.14057 0.14471 0.15507 0.16428 Eigenvalues --- 0.18782 0.23399 0.28156 0.28967 0.31123 Eigenvalues --- 0.33008 0.33055 0.33332 0.33453 0.33581 Eigenvalues --- 0.33751 0.34010 0.34114 0.34411 0.34733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.01288580D-07 EMin= 2.64259334D-03 Quartic linear search produced a step of 0.01197. Iteration 1 RMS(Cart)= 0.00087892 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89534 0.00003 0.00000 0.00009 0.00009 2.89543 R2 2.07138 -0.00001 0.00000 -0.00006 -0.00006 2.07133 R3 2.07381 -0.00003 0.00000 -0.00011 -0.00011 2.07370 R4 2.07252 0.00006 -0.00001 0.00023 0.00022 2.07274 R5 2.90272 -0.00004 0.00002 -0.00010 -0.00008 2.90264 R6 2.07667 0.00003 0.00000 0.00009 0.00008 2.07675 R7 2.07855 -0.00006 0.00000 -0.00017 -0.00017 2.07838 R8 2.89549 0.00000 0.00000 0.00002 0.00002 2.89551 R9 2.07662 0.00001 0.00000 0.00007 0.00006 2.07668 R10 2.07821 0.00002 0.00000 0.00001 0.00001 2.07822 R11 2.07132 0.00000 0.00000 -0.00001 -0.00001 2.07131 R12 2.07376 -0.00003 0.00000 -0.00012 -0.00011 2.07364 R13 2.07259 0.00001 0.00000 0.00003 0.00003 2.07262 A1 1.94529 0.00007 -0.00001 0.00072 0.00071 1.94601 A2 1.94437 -0.00006 0.00002 -0.00045 -0.00043 1.94394 A3 1.93667 0.00000 -0.00001 -0.00018 -0.00019 1.93648 A4 1.87740 0.00002 -0.00001 0.00054 0.00054 1.87793 A5 1.88083 -0.00004 0.00001 -0.00037 -0.00036 1.88048 A6 1.87615 0.00000 0.00000 -0.00028 -0.00028 1.87587 A7 1.97900 -0.00009 0.00001 -0.00066 -0.00064 1.97836 A8 1.92060 -0.00067 -0.00028 0.00034 0.00006 1.92066 A9 1.89838 0.00075 0.00026 0.00020 0.00046 1.89884 A10 1.91184 0.00006 0.00003 -0.00005 -0.00002 1.91182 A11 1.90037 0.00000 -0.00002 0.00025 0.00022 1.90060 A12 1.84896 -0.00002 -0.00001 -0.00003 -0.00004 1.84892 A13 1.97744 0.00004 0.00000 0.00034 0.00034 1.97779 A14 1.91271 -0.00003 0.00004 -0.00089 -0.00084 1.91187 A15 1.89985 -0.00001 -0.00002 0.00045 0.00042 1.90028 A16 1.92114 -0.00071 -0.00027 -0.00028 -0.00055 1.92059 A17 1.89922 0.00071 0.00026 0.00020 0.00046 1.89968 A18 1.84886 0.00001 -0.00001 0.00019 0.00018 1.84905 A19 1.94714 -0.00010 0.00001 -0.00073 -0.00072 1.94642 A20 1.94313 0.00002 0.00001 0.00004 0.00005 1.94318 A21 1.93582 0.00006 -0.00002 0.00052 0.00050 1.93632 A22 1.87774 0.00005 -0.00001 0.00042 0.00042 1.87815 A23 1.88079 0.00001 0.00001 -0.00006 -0.00005 1.88074 A24 1.87611 -0.00003 0.00000 -0.00018 -0.00018 1.87593 D1 -3.12706 0.00031 0.00018 -0.00073 -0.00055 -3.12761 D2 -0.97907 -0.00019 0.00002 -0.00101 -0.00099 -0.98006 D3 1.03919 -0.00016 0.00001 -0.00075 -0.00074 1.03845 D4 -1.02991 0.00035 0.00017 0.00015 0.00032 -1.02959 D5 1.11809 -0.00015 0.00001 -0.00013 -0.00012 1.11797 D6 3.13634 -0.00012 0.00000 0.00013 0.00013 3.13647 D7 1.05984 0.00031 0.00018 -0.00062 -0.00044 1.05939 D8 -3.07536 -0.00019 0.00002 -0.00090 -0.00088 -3.07624 D9 -1.05710 -0.00016 0.00001 -0.00064 -0.00063 -1.05773 D10 -2.89027 -0.00178 0.00000 0.00000 0.00000 -2.89027 D11 1.23985 -0.00086 0.00032 0.00079 0.00111 1.24096 D12 -0.77478 -0.00086 0.00032 0.00080 0.00112 -0.77367 D13 1.24010 -0.00088 0.00033 0.00007 0.00039 1.24050 D14 -0.91296 0.00004 0.00064 0.00085 0.00150 -0.91146 D15 -2.92760 0.00004 0.00065 0.00086 0.00151 -2.92609 D16 -0.77446 -0.00088 0.00033 0.00000 0.00032 -0.77413 D17 -2.92752 0.00004 0.00065 0.00078 0.00143 -2.92609 D18 1.34103 0.00004 0.00065 0.00079 0.00144 1.34247 D19 -3.12496 0.00035 0.00016 0.00087 0.00103 -3.12393 D20 -1.02696 0.00035 0.00017 0.00093 0.00110 -1.02586 D21 1.06134 0.00036 0.00016 0.00108 0.00124 1.06258 D22 -0.97654 -0.00020 0.00002 -0.00026 -0.00024 -0.97678 D23 1.12146 -0.00019 0.00002 -0.00019 -0.00017 1.12129 D24 -3.07343 -0.00018 0.00001 -0.00004 -0.00003 -3.07345 D25 1.04238 -0.00017 0.00001 -0.00007 -0.00006 1.04232 D26 3.14038 -0.00017 0.00001 0.00000 0.00001 3.14039 D27 -1.05451 -0.00016 0.00001 0.00014 0.00015 -1.05436 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002218 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-3.705526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677865 -0.655295 0.396746 2 6 0 0.469687 0.335001 0.620496 3 6 0 1.770304 -0.335644 1.087356 4 6 0 2.798285 0.655524 1.642872 5 1 0 3.720234 0.148649 1.950275 6 1 0 3.068635 1.411537 0.894892 7 1 0 2.399991 1.184660 2.517122 8 1 0 2.208242 -0.906484 0.256692 9 1 0 1.530388 -1.073003 1.867215 10 1 0 0.659893 0.905276 -0.299475 11 1 0 0.158947 1.072998 1.374438 12 1 0 -1.585441 -0.147020 0.051205 13 1 0 -0.413952 -1.410290 -0.354600 14 1 0 -0.924538 -1.185911 1.324472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532196 0.000000 3 C 2.563719 1.536011 0.000000 4 C 3.918507 2.563271 1.532238 0.000000 5 H 4.733187 3.516973 2.186640 1.096089 0.000000 6 H 4.307692 2.826439 2.185256 1.097324 1.770113 7 H 4.165889 2.836404 2.179922 1.096784 1.771349 8 H 2.900401 2.167075 1.098931 2.170141 2.503527 9 H 2.685730 2.159137 1.099745 2.155388 2.508936 10 H 2.170185 1.098971 2.167070 2.899621 3.872925 11 H 2.154793 1.099831 2.159435 2.685599 3.724081 12 H 1.096100 2.186318 3.517132 4.732286 5.643056 13 H 1.097356 2.185788 2.829325 4.309982 4.983396 14 H 1.096849 2.180050 2.835728 4.165534 4.873047 6 7 8 9 10 6 H 0.000000 7 H 1.769233 0.000000 8 H 2.553585 3.085319 0.000000 9 H 3.079701 2.505121 1.755277 0.000000 10 H 2.735845 3.322531 2.447280 3.060374 0.000000 11 H 2.968309 2.518030 3.060607 2.594032 1.755295 12 H 4.980094 4.872144 3.874409 3.723403 2.504362 13 H 4.653209 4.785272 2.739234 2.971647 2.553043 14 H 4.782960 4.253765 3.321528 2.516740 3.085561 11 12 13 14 11 H 0.000000 12 H 2.506447 0.000000 13 H 3.079693 1.770005 0.000000 14 H 2.505815 1.771241 1.769274 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9643857 3.6033121 3.3970818 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1193137773 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000048 0.000220 -0.000046 Rot= 1.000000 0.000013 0.000029 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.457373022 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547845 -0.000217851 -0.001837028 2 6 -0.000470447 0.000397341 0.001864355 3 6 -0.000815460 -0.000398804 0.001739380 4 6 0.000737703 0.000221704 -0.001771691 5 1 -0.000003203 -0.000001988 0.000004664 6 1 -0.000002786 0.000001508 0.000007790 7 1 -0.000004210 -0.000002351 0.000007031 8 1 0.000002276 0.000008005 -0.000004993 9 1 0.000006335 0.000000505 0.000000138 10 1 0.000002338 0.000000323 0.000003298 11 1 -0.000003192 -0.000003457 0.000000529 12 1 -0.000002978 -0.000005236 -0.000003506 13 1 0.000004704 0.000001625 -0.000006653 14 1 0.000001072 -0.000001324 -0.000003313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864355 RMS 0.000600783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749457 RMS 0.000374033 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.80D-07 DEPred=-3.71D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.82D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00264 0.00270 0.01378 0.03939 0.04076 Eigenvalues --- 0.04205 0.04811 0.04815 0.04958 0.05268 Eigenvalues --- 0.07311 0.07671 0.09065 0.12381 0.12723 Eigenvalues --- 0.12834 0.13873 0.14527 0.15494 0.16429 Eigenvalues --- 0.18799 0.23383 0.28303 0.28934 0.31110 Eigenvalues --- 0.32990 0.33053 0.33338 0.33439 0.33572 Eigenvalues --- 0.33734 0.34015 0.34113 0.34446 0.34763 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.84418598D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02440 -0.02440 Iteration 1 RMS(Cart)= 0.00007739 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89543 0.00000 0.00000 0.00000 0.00000 2.89543 R2 2.07133 0.00000 0.00000 0.00001 0.00000 2.07133 R3 2.07370 0.00000 0.00000 0.00001 0.00000 2.07370 R4 2.07274 0.00000 0.00001 0.00000 0.00000 2.07275 R5 2.90264 0.00001 0.00000 0.00003 0.00003 2.90267 R6 2.07675 0.00000 0.00000 -0.00001 -0.00001 2.07675 R7 2.07838 0.00000 0.00000 0.00000 -0.00001 2.07837 R8 2.89551 -0.00001 0.00000 -0.00002 -0.00002 2.89549 R9 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R10 2.07822 0.00000 0.00000 -0.00001 -0.00001 2.07821 R11 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R12 2.07364 0.00000 0.00000 -0.00001 -0.00001 2.07363 R13 2.07262 0.00000 0.00000 0.00001 0.00001 2.07263 A1 1.94601 0.00001 0.00002 0.00003 0.00005 1.94606 A2 1.94394 0.00000 -0.00001 -0.00001 -0.00002 1.94392 A3 1.93648 0.00000 0.00000 -0.00002 -0.00002 1.93646 A4 1.87793 0.00000 0.00001 -0.00002 -0.00001 1.87793 A5 1.88048 0.00000 -0.00001 -0.00001 -0.00002 1.88046 A6 1.87587 0.00000 -0.00001 0.00002 0.00002 1.87589 A7 1.97836 0.00000 -0.00002 0.00001 0.00000 1.97835 A8 1.92066 -0.00070 0.00000 0.00001 0.00001 1.92067 A9 1.89884 0.00070 0.00001 0.00000 0.00001 1.89885 A10 1.91182 0.00002 0.00000 -0.00005 -0.00005 1.91176 A11 1.90060 -0.00002 0.00001 0.00002 0.00003 1.90063 A12 1.84892 0.00000 0.00000 0.00002 0.00001 1.84894 A13 1.97779 0.00000 0.00001 -0.00005 -0.00004 1.97775 A14 1.91187 0.00003 -0.00002 -0.00002 -0.00004 1.91183 A15 1.90028 -0.00001 0.00001 0.00006 0.00007 1.90035 A16 1.92059 -0.00070 -0.00001 0.00000 -0.00001 1.92058 A17 1.89968 0.00070 0.00001 -0.00003 -0.00002 1.89965 A18 1.84905 0.00000 0.00000 0.00004 0.00005 1.84909 A19 1.94642 -0.00001 -0.00002 -0.00002 -0.00004 1.94638 A20 1.94318 0.00000 0.00000 0.00003 0.00003 1.94321 A21 1.93632 0.00000 0.00001 -0.00002 -0.00001 1.93631 A22 1.87815 0.00000 0.00001 0.00002 0.00003 1.87818 A23 1.88074 0.00000 0.00000 -0.00002 -0.00002 1.88072 A24 1.87593 0.00000 0.00000 0.00002 0.00001 1.87595 D1 -3.12761 0.00032 -0.00001 0.00019 0.00017 -3.12744 D2 -0.98006 -0.00017 -0.00002 0.00013 0.00010 -0.97995 D3 1.03845 -0.00016 -0.00002 0.00015 0.00013 1.03858 D4 -1.02959 0.00032 0.00001 0.00018 0.00018 -1.02940 D5 1.11797 -0.00017 0.00000 0.00012 0.00012 1.11809 D6 3.13647 -0.00016 0.00000 0.00014 0.00014 3.13662 D7 1.05939 0.00032 -0.00001 0.00019 0.00018 1.05957 D8 -3.07624 -0.00017 -0.00002 0.00013 0.00011 -3.07613 D9 -1.05773 -0.00016 -0.00002 0.00015 0.00014 -1.05759 D10 -2.89027 -0.00175 0.00000 0.00000 0.00000 -2.89027 D11 1.24096 -0.00086 0.00003 0.00004 0.00007 1.24103 D12 -0.77367 -0.00087 0.00003 -0.00003 0.00000 -0.77367 D13 1.24050 -0.00086 0.00001 0.00002 0.00003 1.24053 D14 -0.91146 0.00002 0.00004 0.00007 0.00010 -0.91136 D15 -2.92609 0.00002 0.00004 -0.00001 0.00003 -2.92606 D16 -0.77413 -0.00086 0.00001 0.00002 0.00003 -0.77410 D17 -2.92609 0.00002 0.00003 0.00006 0.00010 -2.92599 D18 1.34247 0.00002 0.00004 -0.00001 0.00002 1.34249 D19 -3.12393 0.00032 0.00003 -0.00012 -0.00010 -3.12403 D20 -1.02586 0.00032 0.00003 -0.00009 -0.00007 -1.02593 D21 1.06258 0.00033 0.00003 -0.00007 -0.00004 1.06254 D22 -0.97678 -0.00017 -0.00001 -0.00018 -0.00018 -0.97696 D23 1.12129 -0.00017 0.00000 -0.00015 -0.00015 1.12114 D24 -3.07345 -0.00017 0.00000 -0.00012 -0.00012 -3.07357 D25 1.04232 -0.00016 0.00000 -0.00014 -0.00015 1.04217 D26 3.14039 -0.00016 0.00000 -0.00012 -0.00012 3.14027 D27 -1.05436 -0.00016 0.00000 -0.00009 -0.00008 -1.05445 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.987555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,10) 1.099 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.498 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3794 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9521 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5976 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7433 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4796 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3516 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.0457 -DE/DX = -0.0007 ! ! A9 A(1,2,11) 108.7954 -DE/DX = 0.0007 ! ! A10 A(3,2,10) 109.5391 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8961 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9354 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3187 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5418 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8779 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.0417 -DE/DX = -0.0007 ! ! A17 A(4,3,9) 108.8435 -DE/DX = 0.0007 ! ! A18 A(8,3,9) 105.9425 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5216 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3358 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9429 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6103 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7583 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.483 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.199 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -56.1531 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.4987 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.991 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 64.0549 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 179.7067 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.6986 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -176.2555 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.6036 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -165.6001 -DE/DX = -0.0017 ! ! D11 D(1,2,3,8) 71.1016 -DE/DX = -0.0009 ! ! D12 D(1,2,3,9) -44.3279 -DE/DX = -0.0009 ! ! D13 D(10,2,3,4) 71.0752 -DE/DX = -0.0009 ! ! D14 D(10,2,3,8) -52.223 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -167.6526 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -44.3545 -DE/DX = -0.0009 ! ! D17 D(11,2,3,8) -167.6527 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 76.9178 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.988 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.7776 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.8812 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -55.9651 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.2453 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.0959 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.7204 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.9308 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.4104 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901031 RMS(Int)= 0.00637211 Iteration 2 RMS(Cart)= 0.00006551 RMS(Int)= 0.00637202 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637202 Iteration 1 RMS(Cart)= 0.00593542 RMS(Int)= 0.00419413 Iteration 2 RMS(Cart)= 0.00390918 RMS(Int)= 0.00464204 Iteration 3 RMS(Cart)= 0.00257428 RMS(Int)= 0.00533600 Iteration 4 RMS(Cart)= 0.00169507 RMS(Int)= 0.00590782 Iteration 5 RMS(Cart)= 0.00111607 RMS(Int)= 0.00632026 Iteration 6 RMS(Cart)= 0.00073481 RMS(Int)= 0.00660433 Iteration 7 RMS(Cart)= 0.00048378 RMS(Int)= 0.00679607 Iteration 8 RMS(Cart)= 0.00031850 RMS(Int)= 0.00692416 Iteration 9 RMS(Cart)= 0.00020969 RMS(Int)= 0.00700925 Iteration 10 RMS(Cart)= 0.00013805 RMS(Int)= 0.00706558 Iteration 11 RMS(Cart)= 0.00009088 RMS(Int)= 0.00710280 Iteration 12 RMS(Cart)= 0.00005983 RMS(Int)= 0.00712736 Iteration 13 RMS(Cart)= 0.00003939 RMS(Int)= 0.00714356 Iteration 14 RMS(Cart)= 0.00002593 RMS(Int)= 0.00715423 Iteration 15 RMS(Cart)= 0.00001707 RMS(Int)= 0.00716126 Iteration 16 RMS(Cart)= 0.00001124 RMS(Int)= 0.00716589 Iteration 17 RMS(Cart)= 0.00000740 RMS(Int)= 0.00716894 Iteration 18 RMS(Cart)= 0.00000487 RMS(Int)= 0.00717095 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00717227 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717314 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717371 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678780 -0.653063 0.411205 2 6 0 0.479244 0.333861 0.592206 3 6 0 1.780921 -0.334532 1.059392 4 6 0 2.789783 0.653313 1.654589 5 1 0 3.708630 0.147155 1.972312 6 1 0 3.070494 1.424740 0.926391 7 1 0 2.369273 1.163610 2.529683 8 1 0 2.218677 -0.905009 0.228383 9 1 0 1.542953 -1.071697 1.840027 10 1 0 0.669786 0.903854 -0.327867 11 1 0 0.166578 1.071622 1.345577 12 1 0 -1.590422 -0.145524 0.075401 13 1 0 -0.435367 -1.423566 -0.331313 14 1 0 -0.908963 -1.164765 1.353719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532253 0.000000 3 C 2.563540 1.536026 0.000000 4 C 3.909418 2.563064 1.532286 0.000000 5 H 4.725121 3.516886 2.186665 1.096095 0.000000 6 H 4.317376 2.831302 2.185344 1.097347 1.770139 7 H 4.132659 2.830991 2.179987 1.096823 1.771361 8 H 2.914131 2.166286 1.098932 2.188286 2.523548 9 H 2.674487 2.159659 1.099742 2.136500 2.488625 10 H 2.188344 1.098968 2.166266 2.913295 3.885613 11 H 2.135935 1.099827 2.159925 2.674262 3.713970 12 H 1.096107 2.186416 3.517089 4.724211 5.635945 13 H 1.097387 2.185853 2.834077 4.319586 4.994654 14 H 1.096884 2.180115 2.830440 4.132390 4.840036 6 7 8 9 10 6 H 0.000000 7 H 1.769306 0.000000 8 H 2.576925 3.098039 0.000000 9 H 3.065992 2.480932 1.755501 0.000000 10 H 2.758239 3.334864 2.445499 3.060226 0.000000 11 H 2.955188 2.502486 3.060442 2.594746 1.755500 12 H 4.991397 4.839061 3.887088 3.713454 2.524353 13 H 4.688895 4.769149 2.761542 2.958426 2.576482 14 H 4.766993 4.189397 3.334064 2.501409 3.098284 11 12 13 14 11 H 0.000000 12 H 2.486330 0.000000 13 H 3.065985 1.770017 0.000000 14 H 2.481588 1.771252 1.769351 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7240017 3.6100441 3.4102720 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1468991159 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.73D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002977 0.000139 -0.008344 Rot= 1.000000 -0.000013 -0.000004 0.000023 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456823965 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174493 -0.000693587 -0.004813030 2 6 -0.001547387 0.000914227 0.005551491 3 6 -0.002336124 -0.000908634 0.005272532 4 6 0.002139938 0.000678834 -0.004479329 5 1 0.000052743 0.000011875 -0.000057667 6 1 0.000328948 0.000336940 0.000199817 7 1 -0.000306722 -0.000338569 -0.000232496 8 1 0.001534910 0.001138523 0.000465815 9 1 -0.001208737 -0.001190037 -0.001087534 10 1 -0.001479127 -0.001132766 -0.000608217 11 1 0.001626290 0.001185943 -0.000065091 12 1 -0.000003673 -0.000013401 -0.000086457 13 1 -0.000372068 -0.000340637 -0.000057525 14 1 0.000396515 0.000351288 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551491 RMS 0.001793935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004222833 RMS 0.001064274 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00271 0.01379 0.03920 0.04078 Eigenvalues --- 0.04204 0.04812 0.04816 0.04959 0.05267 Eigenvalues --- 0.07302 0.07666 0.09074 0.12377 0.12722 Eigenvalues --- 0.12829 0.13860 0.14527 0.15495 0.16428 Eigenvalues --- 0.18767 0.23381 0.28299 0.28937 0.31091 Eigenvalues --- 0.32990 0.33052 0.33338 0.33438 0.33572 Eigenvalues --- 0.33735 0.34014 0.34114 0.34445 0.34761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83297090D-04 EMin= 2.64473042D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01533973 RMS(Int)= 0.00019282 Iteration 2 RMS(Cart)= 0.00018235 RMS(Int)= 0.00005533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005533 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89554 0.00013 0.00000 0.00005 0.00005 2.89559 R2 2.07134 0.00002 0.00000 0.00009 0.00009 2.07143 R3 2.07376 0.00019 0.00000 0.00010 0.00010 2.07386 R4 2.07281 -0.00025 0.00000 -0.00023 -0.00023 2.07258 R5 2.90267 0.00032 0.00000 0.00195 0.00195 2.90461 R6 2.07675 -0.00033 0.00000 -0.00035 -0.00035 2.07640 R7 2.07837 0.00029 0.00000 0.00003 0.00003 2.07840 R8 2.89560 0.00012 0.00000 -0.00008 -0.00008 2.89552 R9 2.07668 -0.00033 0.00000 -0.00033 -0.00033 2.07635 R10 2.07821 0.00029 0.00000 0.00001 0.00001 2.07822 R11 2.07132 0.00002 0.00000 0.00006 0.00006 2.07138 R12 2.07369 0.00019 0.00000 -0.00001 -0.00001 2.07368 R13 2.07269 -0.00023 0.00000 -0.00009 -0.00009 2.07261 A1 1.94607 0.00002 0.00000 0.00031 0.00031 1.94637 A2 1.94392 0.00081 0.00000 0.00094 0.00094 1.94487 A3 1.93646 -0.00082 0.00000 -0.00129 -0.00129 1.93518 A4 1.87790 -0.00030 0.00000 -0.00032 -0.00032 1.87758 A5 1.88044 0.00029 0.00000 0.00029 0.00029 1.88073 A6 1.87591 0.00000 0.00000 0.00007 0.00007 1.87598 A7 1.97807 0.00023 0.00000 0.00086 0.00075 1.97883 A8 1.94573 -0.00279 0.00000 -0.02278 -0.02273 1.92299 A9 1.87352 0.00266 0.00000 0.02202 0.02204 1.89556 A10 1.91071 0.00109 0.00000 0.00272 0.00261 1.91331 A11 1.90124 -0.00110 0.00000 -0.00128 -0.00140 1.89984 A12 1.84924 -0.00006 0.00000 -0.00086 -0.00073 1.84851 A13 1.97748 0.00024 0.00000 0.00057 0.00046 1.97794 A14 1.91077 0.00109 0.00000 0.00293 0.00281 1.91358 A15 1.90097 -0.00110 0.00000 -0.00096 -0.00108 1.89989 A16 1.94565 -0.00280 0.00000 -0.02298 -0.02294 1.92271 A17 1.87432 0.00266 0.00000 0.02185 0.02188 1.89619 A18 1.84939 -0.00006 0.00000 -0.00071 -0.00057 1.84882 A19 1.94639 0.00001 0.00000 -0.00009 -0.00009 1.94629 A20 1.94322 0.00082 0.00000 0.00108 0.00108 1.94430 A21 1.93631 -0.00080 0.00000 -0.00114 -0.00114 1.93517 A22 1.87816 -0.00030 0.00000 -0.00007 -0.00007 1.87808 A23 1.88070 0.00028 0.00000 0.00020 0.00020 1.88090 A24 1.87597 -0.00001 0.00000 0.00003 0.00003 1.87600 D1 -3.13902 0.00028 0.00000 0.01417 0.01417 -3.12485 D2 -0.97385 -0.00029 0.00000 0.00053 0.00061 -0.97324 D3 1.04406 -0.00030 0.00000 0.00021 0.00014 1.04419 D4 -1.04100 0.00047 0.00000 0.01461 0.01461 -1.02639 D5 1.12417 -0.00010 0.00000 0.00098 0.00105 1.12522 D6 -3.14111 -0.00011 0.00000 0.00066 0.00058 -3.14053 D7 1.04801 0.00046 0.00000 0.01447 0.01446 1.06247 D8 -3.07001 -0.00011 0.00000 0.00083 0.00090 -3.06911 D9 -1.05210 -0.00012 0.00000 0.00051 0.00043 -1.05167 D10 -2.82744 -0.00422 0.00000 0.00000 0.00000 -2.82744 D11 1.27212 -0.00156 0.00000 0.02750 0.02752 1.29963 D12 -0.74270 -0.00148 0.00000 0.02727 0.02726 -0.71545 D13 1.27162 -0.00157 0.00000 0.02720 0.02721 1.29883 D14 -0.91201 0.00109 0.00000 0.05470 0.05473 -0.85728 D15 -2.92683 0.00118 0.00000 0.05446 0.05447 -2.87236 D16 -0.74314 -0.00148 0.00000 0.02745 0.02743 -0.71571 D17 -2.92677 0.00118 0.00000 0.05494 0.05495 -2.87182 D18 1.34160 0.00126 0.00000 0.05471 0.05469 1.39628 D19 -3.13559 0.00028 0.00000 0.01232 0.01232 -3.12328 D20 -1.03752 0.00046 0.00000 0.01290 0.01290 -1.02462 D21 1.05099 0.00046 0.00000 0.01290 0.01289 1.06388 D22 -0.97086 -0.00029 0.00000 -0.00139 -0.00131 -0.97217 D23 1.12721 -0.00010 0.00000 -0.00081 -0.00073 1.12649 D24 -3.06747 -0.00011 0.00000 -0.00081 -0.00073 -3.06820 D25 1.04765 -0.00030 0.00000 -0.00174 -0.00181 1.04583 D26 -3.13746 -0.00012 0.00000 -0.00115 -0.00123 -3.13869 D27 -1.04896 -0.00012 0.00000 -0.00116 -0.00124 -1.05019 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.042442 0.001800 NO RMS Displacement 0.015332 0.001200 NO Predicted change in Energy=-1.950622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681175 -0.652279 0.414590 2 6 0 0.477406 0.333965 0.595967 3 6 0 1.780147 -0.334747 1.063117 4 6 0 2.789347 0.652585 1.658488 5 1 0 3.713022 0.147851 1.964367 6 1 0 3.060888 1.432283 0.935647 7 1 0 2.372880 1.152396 2.541472 8 1 0 2.234804 -0.882550 0.226178 9 1 0 1.538331 -1.091652 1.823422 10 1 0 0.658572 0.881985 -0.339010 11 1 0 0.181100 1.091070 1.336677 12 1 0 -1.588789 -0.146523 0.065304 13 1 0 -0.433531 -1.431630 -0.317297 14 1 0 -0.920194 -1.152755 1.360784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532281 0.000000 3 C 2.565057 1.537055 0.000000 4 C 3.910815 2.564282 1.532245 0.000000 5 H 4.727683 3.518007 2.186586 1.096127 0.000000 6 H 4.315083 2.827732 2.186080 1.097344 1.770116 7 H 4.136149 2.836836 2.179097 1.096776 1.771480 8 H 2.931118 2.169123 1.098757 2.171559 2.503629 9 H 2.665344 2.159766 1.099746 2.152813 2.507093 10 H 2.171819 1.098785 2.168946 2.929646 3.895403 11 H 2.152447 1.099844 2.159802 2.664354 3.709196 12 H 1.096154 2.186694 3.518634 4.727037 5.639353 13 H 1.097439 2.186591 2.830029 4.316783 4.989454 14 H 1.096763 2.179121 2.837179 4.136251 4.850008 6 7 8 9 10 6 H 0.000000 7 H 1.769284 0.000000 8 H 2.558166 3.085556 0.000000 9 H 3.078404 2.499564 1.754988 0.000000 10 H 2.774654 3.362908 2.432596 3.057013 0.000000 11 H 2.927530 2.501838 3.057136 2.615965 1.754885 12 H 4.986945 4.849063 3.897111 3.709868 2.504382 13 H 4.688585 4.767147 2.777924 2.930273 2.558510 14 H 4.765730 4.189520 3.363681 2.502421 3.085768 11 12 13 14 11 H 0.000000 12 H 2.506099 0.000000 13 H 3.078541 1.769888 0.000000 14 H 2.499636 1.771380 1.769341 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7250706 3.6068976 3.4073530 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1159298002 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001585 0.000548 0.004188 Rot= 1.000000 -0.000050 -0.000020 0.000094 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.457020230 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635995 -0.000319888 -0.002244090 2 6 -0.000534389 0.000578780 0.002286181 3 6 -0.001071572 -0.000558393 0.002107913 4 6 0.000949768 0.000293715 -0.002063788 5 1 0.000006601 0.000018970 -0.000009329 6 1 -0.000003951 0.000014828 -0.000008371 7 1 0.000009842 0.000012227 -0.000011728 8 1 0.000026739 0.000014753 0.000009225 9 1 -0.000033243 -0.000041826 -0.000046938 10 1 -0.000040614 -0.000022839 -0.000018761 11 1 0.000031375 0.000030146 -0.000023642 12 1 0.000021054 0.000010340 0.000009608 13 1 0.000002396 -0.000002857 0.000014982 14 1 -0.000000003 -0.000027956 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286181 RMS 0.000732815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132736 RMS 0.000456277 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.95D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.0363D+00 4.0385D-01 Trust test= 1.01D+00 RLast= 1.35D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00271 0.01377 0.03937 0.04076 Eigenvalues --- 0.04205 0.04812 0.04816 0.04959 0.05269 Eigenvalues --- 0.07312 0.07669 0.08976 0.12381 0.12723 Eigenvalues --- 0.12833 0.13872 0.14529 0.15517 0.16430 Eigenvalues --- 0.18800 0.23386 0.28302 0.28936 0.31106 Eigenvalues --- 0.32989 0.33052 0.33339 0.33439 0.33572 Eigenvalues --- 0.33733 0.34015 0.34114 0.34446 0.34765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57102409D-07 EMin= 2.64525169D-03 Quartic linear search produced a step of 0.02598. Iteration 1 RMS(Cart)= 0.00059347 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89559 -0.00002 0.00000 -0.00005 -0.00005 2.89554 R2 2.07143 -0.00001 0.00000 -0.00004 -0.00004 2.07139 R3 2.07386 -0.00001 0.00000 -0.00004 -0.00004 2.07382 R4 2.07258 0.00001 -0.00001 0.00005 0.00004 2.07262 R5 2.90461 0.00001 0.00005 -0.00003 0.00003 2.90464 R6 2.07640 0.00000 -0.00001 0.00002 0.00001 2.07641 R7 2.07840 0.00000 0.00000 -0.00002 -0.00002 2.07838 R8 2.89552 0.00004 0.00000 0.00006 0.00006 2.89558 R9 2.07635 0.00000 -0.00001 0.00003 0.00002 2.07637 R10 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 R11 2.07138 0.00000 0.00000 -0.00002 -0.00002 2.07136 R12 2.07368 0.00001 0.00000 0.00005 0.00005 2.07373 R13 2.07261 -0.00001 0.00000 -0.00002 -0.00002 2.07258 A1 1.94637 -0.00003 0.00001 -0.00015 -0.00014 1.94623 A2 1.94487 0.00000 0.00002 -0.00014 -0.00012 1.94475 A3 1.93518 0.00002 -0.00003 0.00029 0.00026 1.93543 A4 1.87758 0.00002 -0.00001 0.00011 0.00011 1.87769 A5 1.88073 0.00001 0.00001 0.00004 0.00005 1.88078 A6 1.87598 -0.00002 0.00000 -0.00016 -0.00016 1.87582 A7 1.97883 -0.00003 0.00002 -0.00014 -0.00012 1.97871 A8 1.92299 -0.00087 -0.00059 -0.00006 -0.00065 1.92235 A9 1.89556 0.00089 0.00057 0.00003 0.00060 1.89616 A10 1.91331 0.00007 0.00007 0.00007 0.00013 1.91344 A11 1.89984 -0.00003 -0.00004 0.00021 0.00017 1.90001 A12 1.84851 -0.00002 -0.00002 -0.00011 -0.00012 1.84839 A13 1.97794 0.00003 0.00001 0.00022 0.00023 1.97817 A14 1.91358 0.00004 0.00007 -0.00018 -0.00011 1.91348 A15 1.89989 -0.00006 -0.00003 -0.00004 -0.00007 1.89982 A16 1.92271 -0.00088 -0.00060 0.00000 -0.00060 1.92211 A17 1.89619 0.00089 0.00057 0.00019 0.00076 1.89695 A18 1.84882 -0.00001 -0.00001 -0.00021 -0.00022 1.84859 A19 1.94629 0.00002 0.00000 0.00016 0.00016 1.94645 A20 1.94430 -0.00002 0.00003 -0.00035 -0.00032 1.94398 A21 1.93517 0.00002 -0.00003 0.00034 0.00031 1.93548 A22 1.87808 -0.00001 0.00000 -0.00009 -0.00009 1.87799 A23 1.88090 -0.00001 0.00001 0.00008 0.00008 1.88098 A24 1.87600 -0.00001 0.00000 -0.00015 -0.00014 1.87585 D1 -3.12485 0.00038 0.00037 -0.00089 -0.00053 -3.12538 D2 -0.97324 -0.00020 0.00002 -0.00095 -0.00093 -0.97417 D3 1.04419 -0.00019 0.00000 -0.00109 -0.00109 1.04310 D4 -1.02639 0.00038 0.00038 -0.00095 -0.00057 -1.02696 D5 1.12522 -0.00020 0.00003 -0.00100 -0.00097 1.12425 D6 -3.14053 -0.00019 0.00002 -0.00115 -0.00114 3.14152 D7 1.06247 0.00038 0.00038 -0.00104 -0.00067 1.06180 D8 -3.06911 -0.00020 0.00002 -0.00110 -0.00107 -3.07018 D9 -1.05167 -0.00019 0.00001 -0.00124 -0.00124 -1.05291 D10 -2.82744 -0.00213 0.00000 0.00000 0.00000 -2.82744 D11 1.29963 -0.00105 0.00071 -0.00002 0.00070 1.30033 D12 -0.71545 -0.00102 0.00071 0.00036 0.00106 -0.71438 D13 1.29883 -0.00104 0.00071 0.00012 0.00083 1.29966 D14 -0.85728 0.00005 0.00142 0.00010 0.00153 -0.85576 D15 -2.87236 0.00007 0.00142 0.00048 0.00189 -2.87047 D16 -0.71571 -0.00104 0.00071 0.00010 0.00081 -0.71490 D17 -2.87182 0.00004 0.00143 0.00008 0.00151 -2.87031 D18 1.39628 0.00007 0.00142 0.00045 0.00187 1.39816 D19 -3.12328 0.00040 0.00032 0.00094 0.00126 -3.12201 D20 -1.02462 0.00039 0.00034 0.00070 0.00104 -1.02358 D21 1.06388 0.00038 0.00034 0.00051 0.00085 1.06473 D22 -0.97217 -0.00019 -0.00003 0.00087 0.00084 -0.97134 D23 1.12649 -0.00019 -0.00002 0.00063 0.00061 1.12710 D24 -3.06820 -0.00020 -0.00002 0.00044 0.00042 -3.06778 D25 1.04583 -0.00018 -0.00005 0.00072 0.00067 1.04650 D26 -3.13869 -0.00019 -0.00003 0.00048 0.00044 -3.13825 D27 -1.05019 -0.00020 -0.00003 0.00029 0.00026 -1.04994 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.950201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0988 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5189 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4326 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8774 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5775 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.758 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4857 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3784 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.1795 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 108.6076 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 109.6248 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.8528 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9119 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3277 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.6403 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8557 -DE/DX = -0.0001 ! ! A16 A(4,3,8) 110.1631 -DE/DX = -0.0009 ! ! A17 A(4,3,9) 108.6438 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.9295 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5144 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8772 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6063 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7678 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4866 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.0407 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.7626 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.8279 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.8076 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.4704 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 180.061 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.875 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.8469 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.2564 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -162.0002 -DE/DX = -0.0021 ! ! D11 D(1,2,3,8) 74.4634 -DE/DX = -0.001 ! ! D12 D(1,2,3,9) -40.9921 -DE/DX = -0.001 ! ! D13 D(10,2,3,4) 74.4175 -DE/DX = -0.001 ! ! D14 D(10,2,3,8) -49.1188 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -164.5744 -DE/DX = 0.0001 ! ! D16 D(11,2,3,4) -41.0069 -DE/DX = -0.001 ! ! D17 D(11,2,3,8) -164.5432 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 80.0012 -DE/DX = 0.0001 ! ! D19 D(2,3,4,5) -178.9506 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.7062 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.9558 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.7014 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.543 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.795 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.9219 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.8337 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.1717 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902372 RMS(Int)= 0.00637210 Iteration 2 RMS(Cart)= 0.00006524 RMS(Int)= 0.00637200 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637200 Iteration 1 RMS(Cart)= 0.00594483 RMS(Int)= 0.00419381 Iteration 2 RMS(Cart)= 0.00391564 RMS(Int)= 0.00464171 Iteration 3 RMS(Cart)= 0.00257863 RMS(Int)= 0.00533560 Iteration 4 RMS(Cart)= 0.00169795 RMS(Int)= 0.00590734 Iteration 5 RMS(Cart)= 0.00111796 RMS(Int)= 0.00631971 Iteration 6 RMS(Cart)= 0.00073605 RMS(Int)= 0.00660371 Iteration 7 RMS(Cart)= 0.00048459 RMS(Int)= 0.00679540 Iteration 8 RMS(Cart)= 0.00031903 RMS(Int)= 0.00692345 Iteration 9 RMS(Cart)= 0.00021003 RMS(Int)= 0.00700851 Iteration 10 RMS(Cart)= 0.00013827 RMS(Int)= 0.00706483 Iteration 11 RMS(Cart)= 0.00009103 RMS(Int)= 0.00710203 Iteration 12 RMS(Cart)= 0.00005993 RMS(Int)= 0.00712659 Iteration 13 RMS(Cart)= 0.00003945 RMS(Int)= 0.00714277 Iteration 14 RMS(Cart)= 0.00002597 RMS(Int)= 0.00715344 Iteration 15 RMS(Cart)= 0.00001710 RMS(Int)= 0.00716047 Iteration 16 RMS(Cart)= 0.00001126 RMS(Int)= 0.00716510 Iteration 17 RMS(Cart)= 0.00000741 RMS(Int)= 0.00716814 Iteration 18 RMS(Cart)= 0.00000488 RMS(Int)= 0.00717015 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00717147 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717234 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717291 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681240 -0.649578 0.429353 2 6 0 0.486731 0.332602 0.567702 3 6 0 1.790642 -0.333250 1.035718 4 6 0 2.780122 0.649811 1.670196 5 1 0 3.701201 0.146108 1.985447 6 1 0 3.060475 1.444771 0.967541 7 1 0 2.342144 1.130273 2.553541 8 1 0 2.245665 -0.880343 0.198500 9 1 0 1.550591 -1.090427 1.796309 10 1 0 0.667921 0.879325 -0.368036 11 1 0 0.188432 1.090309 1.306980 12 1 0 -1.593050 -0.144568 0.090104 13 1 0 -0.453777 -1.443757 -0.293099 14 1 0 -0.903048 -1.131276 1.389448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532310 0.000000 3 C 2.564750 1.537069 0.000000 4 C 3.899888 2.564324 1.532332 0.000000 5 H 4.718085 3.518181 2.186780 1.096123 0.000000 6 H 4.321617 2.832128 2.185974 1.097398 1.770081 7 H 4.101328 2.832383 2.179413 1.096798 1.771538 8 H 2.945049 2.168269 1.098767 2.189269 2.522968 9 H 2.654051 2.160159 1.099746 2.134497 2.487954 10 H 2.189431 1.098791 2.168263 2.944225 3.908616 11 H 2.133955 1.099834 2.160366 2.653832 3.700186 12 H 1.096139 2.186614 3.518402 4.717240 5.630799 13 H 1.097450 2.186546 2.834854 4.323847 4.998328 14 H 1.096821 2.179379 2.831596 4.100833 4.815187 6 7 8 9 10 6 H 0.000000 7 H 1.769266 0.000000 8 H 2.580987 3.098080 0.000000 9 H 3.064937 2.476179 1.755066 0.000000 10 H 2.797823 3.376627 2.430364 3.056701 0.000000 11 H 2.913674 2.488772 3.056862 2.617352 1.755022 12 H 4.995117 4.814508 3.910095 3.699765 2.523933 13 H 4.720464 4.748280 2.801088 2.916841 2.580801 14 H 4.745897 4.123225 3.375754 2.487478 3.098259 11 12 13 14 11 H 0.000000 12 H 2.485836 0.000000 13 H 3.064992 1.769937 0.000000 14 H 2.476605 1.771438 1.769309 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4414426 3.6148217 3.4232499 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1477702790 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.73D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.003001 0.000175 -0.008199 Rot= 1.000000 -0.000001 0.000021 0.000037 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456412586 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001172554 -0.000872021 -0.005147671 2 6 -0.001541347 0.001213758 0.005891810 3 6 -0.002565626 -0.001204303 0.005528569 4 6 0.002342801 0.000840754 -0.004743546 5 1 0.000053905 0.000015605 -0.000051279 6 1 0.000330588 0.000340927 0.000211804 7 1 -0.000289675 -0.000317493 -0.000240815 8 1 0.001518770 0.001137873 0.000519185 9 1 -0.001174572 -0.001191120 -0.001148155 10 1 -0.001503256 -0.001143879 -0.000561340 11 1 0.001643216 0.001192446 -0.000136363 12 1 -0.000005303 -0.000012052 -0.000076443 13 1 -0.000372272 -0.000339179 -0.000030531 14 1 0.000390216 0.000338685 -0.000015224 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891810 RMS 0.001899556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004535603 RMS 0.001122549 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00271 0.01378 0.03917 0.04078 Eigenvalues --- 0.04205 0.04812 0.04816 0.04960 0.05268 Eigenvalues --- 0.07304 0.07664 0.08984 0.12377 0.12722 Eigenvalues --- 0.12829 0.13859 0.14529 0.15518 0.16429 Eigenvalues --- 0.18768 0.23382 0.28299 0.28939 0.31087 Eigenvalues --- 0.32989 0.33051 0.33339 0.33438 0.33572 Eigenvalues --- 0.33733 0.34015 0.34115 0.34446 0.34763 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91673273D-04 EMin= 2.64546559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01519362 RMS(Int)= 0.00019625 Iteration 2 RMS(Cart)= 0.00018535 RMS(Int)= 0.00005715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005715 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89565 0.00014 0.00000 0.00001 0.00001 2.89566 R2 2.07140 0.00002 0.00000 0.00005 0.00005 2.07145 R3 2.07388 0.00019 0.00000 0.00005 0.00005 2.07393 R4 2.07269 -0.00024 0.00000 -0.00018 -0.00018 2.07251 R5 2.90464 0.00037 0.00000 0.00208 0.00208 2.90672 R6 2.07641 -0.00034 0.00000 -0.00033 -0.00033 2.07608 R7 2.07838 0.00028 0.00000 0.00003 0.00003 2.07842 R8 2.89569 0.00014 0.00000 0.00000 0.00000 2.89568 R9 2.07637 -0.00033 0.00000 -0.00030 -0.00030 2.07607 R10 2.07822 0.00028 0.00000 0.00002 0.00002 2.07824 R11 2.07137 0.00002 0.00000 0.00005 0.00005 2.07142 R12 2.07378 0.00020 0.00000 0.00007 0.00007 2.07385 R13 2.07265 -0.00022 0.00000 -0.00008 -0.00008 2.07257 A1 1.94624 0.00002 0.00000 0.00014 0.00014 1.94638 A2 1.94476 0.00080 0.00000 0.00082 0.00082 1.94558 A3 1.93544 -0.00080 0.00000 -0.00098 -0.00098 1.93446 A4 1.87766 -0.00029 0.00000 -0.00016 -0.00016 1.87751 A5 1.88077 0.00028 0.00000 0.00033 0.00033 1.88109 A6 1.87585 -0.00001 0.00000 -0.00016 -0.00016 1.87569 A7 1.97842 0.00026 0.00000 0.00084 0.00074 1.97916 A8 1.94737 -0.00293 0.00000 -0.02322 -0.02317 1.92419 A9 1.87082 0.00278 0.00000 0.02239 0.02241 1.89323 A10 1.91236 0.00109 0.00000 0.00305 0.00293 1.91529 A11 1.90060 -0.00110 0.00000 -0.00120 -0.00133 1.89927 A12 1.84872 -0.00007 0.00000 -0.00112 -0.00098 1.84774 A13 1.97789 0.00029 0.00000 0.00108 0.00097 1.97886 A14 1.91239 0.00109 0.00000 0.00302 0.00291 1.91530 A15 1.90041 -0.00111 0.00000 -0.00115 -0.00128 1.89913 A16 1.94714 -0.00294 0.00000 -0.02334 -0.02330 1.92384 A17 1.87160 0.00277 0.00000 0.02227 0.02229 1.89389 A18 1.84892 -0.00007 0.00000 -0.00115 -0.00101 1.84791 A19 1.94646 0.00001 0.00000 0.00005 0.00005 1.94652 A20 1.94398 0.00082 0.00000 0.00088 0.00088 1.94487 A21 1.93548 -0.00078 0.00000 -0.00075 -0.00075 1.93473 A22 1.87797 -0.00031 0.00000 -0.00020 -0.00020 1.87777 A23 1.88097 0.00027 0.00000 0.00021 0.00021 1.88118 A24 1.87587 -0.00002 0.00000 -0.00022 -0.00022 1.87566 D1 -3.13696 0.00034 0.00000 0.01251 0.01251 -3.12445 D2 -0.96803 -0.00032 0.00000 -0.00115 -0.00107 -0.96910 D3 1.04855 -0.00033 0.00000 -0.00172 -0.00180 1.04675 D4 -1.03856 0.00053 0.00000 0.01297 0.01297 -1.02559 D5 1.13037 -0.00013 0.00000 -0.00069 -0.00061 1.12976 D6 -3.13624 -0.00014 0.00000 -0.00126 -0.00134 -3.13758 D7 1.05023 0.00051 0.00000 0.01266 0.01266 1.06288 D8 -3.06403 -0.00015 0.00000 -0.00100 -0.00092 -3.06495 D9 -1.04745 -0.00015 0.00000 -0.00157 -0.00165 -1.04910 D10 -2.76461 -0.00454 0.00000 0.00000 0.00000 -2.76461 D11 1.33142 -0.00172 0.00000 0.02759 0.02761 1.35903 D12 -0.68342 -0.00162 0.00000 0.02795 0.02794 -0.65548 D13 1.33075 -0.00172 0.00000 0.02759 0.02761 1.35836 D14 -0.85641 0.00109 0.00000 0.05518 0.05521 -0.80119 D15 -2.87125 0.00119 0.00000 0.05554 0.05554 -2.81570 D16 -0.68393 -0.00162 0.00000 0.02792 0.02791 -0.65602 D17 -2.87109 0.00119 0.00000 0.05551 0.05552 -2.81558 D18 1.39725 0.00129 0.00000 0.05587 0.05585 1.45310 D19 -3.13359 0.00034 0.00000 0.01206 0.01206 -3.12153 D20 -1.03518 0.00052 0.00000 0.01245 0.01245 -1.02273 D21 1.05316 0.00051 0.00000 0.01226 0.01226 1.06542 D22 -0.96520 -0.00032 0.00000 -0.00153 -0.00145 -0.96665 D23 1.13321 -0.00013 0.00000 -0.00114 -0.00106 1.13215 D24 -3.06164 -0.00014 0.00000 -0.00133 -0.00125 -3.06289 D25 1.05195 -0.00034 0.00000 -0.00229 -0.00237 1.04958 D26 -3.13282 -0.00015 0.00000 -0.00190 -0.00198 -3.13480 D27 -1.04448 -0.00016 0.00000 -0.00209 -0.00217 -1.04665 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.043120 0.001800 NO RMS Displacement 0.015186 0.001200 NO Predicted change in Energy=-1.993841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683728 -0.648776 0.432687 2 6 0 0.484719 0.332807 0.571341 3 6 0 1.789709 -0.333248 1.039684 4 6 0 2.779953 0.648909 1.674364 5 1 0 3.705700 0.146714 1.978228 6 1 0 3.051593 1.451426 0.976840 7 1 0 2.346327 1.119633 2.565017 8 1 0 2.261703 -0.857525 0.197488 9 1 0 1.545907 -1.110000 1.779063 10 1 0 0.655893 0.856823 -0.378956 11 1 0 0.202820 1.109961 1.296761 12 1 0 -1.592011 -0.145642 0.081323 13 1 0 -0.452361 -1.450686 -0.279955 14 1 0 -0.913414 -1.120396 1.395822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532317 0.000000 3 C 2.566300 1.538172 0.000000 4 C 3.901645 2.566063 1.532330 0.000000 5 H 4.721078 3.519756 2.186836 1.096148 0.000000 6 H 4.319673 2.829238 2.186633 1.097435 1.770002 7 H 4.105525 2.838913 2.178837 1.096757 1.771662 8 H 2.962171 2.171250 1.098607 2.172346 2.502930 9 H 2.645133 2.160186 1.099756 2.151184 2.506732 10 H 2.172597 1.098617 2.171255 2.961585 3.919425 11 H 2.150755 1.099851 2.160361 2.645140 3.696270 12 H 1.096165 2.186741 3.519898 4.720504 5.634666 13 H 1.097474 2.187160 2.831429 4.321517 4.994051 14 H 1.096727 2.178611 2.837836 4.104752 4.825037 6 7 8 9 10 6 H 0.000000 7 H 1.769122 0.000000 8 H 2.561752 3.085694 0.000000 9 H 3.077590 2.495929 1.754276 0.000000 10 H 2.816224 3.404940 2.418656 3.052468 0.000000 11 H 2.886946 2.490620 3.052605 2.639076 1.754247 12 H 4.991556 4.824952 3.920635 3.695785 2.503969 13 H 4.720115 4.746900 2.818853 2.889410 2.561762 14 H 4.744587 4.124399 3.403891 2.489024 3.085767 11 12 13 14 11 H 0.000000 12 H 2.505044 0.000000 13 H 3.077696 1.769877 0.000000 14 H 2.496055 1.771594 1.769149 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4456255 3.6109257 3.4196206 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1109239138 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001572 0.000651 0.004215 Rot= 1.000000 -0.000049 -0.000004 0.000109 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456613185 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674301 -0.000422149 -0.002514470 2 6 -0.000557750 0.000845696 0.002596855 3 6 -0.001220239 -0.000838843 0.002367791 4 6 0.001071100 0.000429373 -0.002375059 5 1 -0.000005130 0.000001586 -0.000001249 6 1 0.000004079 0.000001471 -0.000003173 7 1 0.000000379 0.000006867 -0.000001635 8 1 0.000029266 0.000032326 -0.000002334 9 1 0.000001538 -0.000023274 -0.000033391 10 1 -0.000027873 -0.000047988 -0.000017844 11 1 0.000021605 0.000024693 -0.000031781 12 1 0.000007268 0.000001725 0.000006120 13 1 0.000004320 -0.000004902 0.000004491 14 1 -0.000002865 -0.000006582 0.000005679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596855 RMS 0.000838172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398684 RMS 0.000512920 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-1.99D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.0363D+00 4.0798D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00271 0.01366 0.03934 0.04077 Eigenvalues --- 0.04204 0.04812 0.04815 0.04960 0.05268 Eigenvalues --- 0.07314 0.07672 0.08967 0.12381 0.12722 Eigenvalues --- 0.12832 0.13871 0.14529 0.15533 0.16430 Eigenvalues --- 0.18798 0.23390 0.28295 0.28936 0.31107 Eigenvalues --- 0.32990 0.33052 0.33339 0.33439 0.33572 Eigenvalues --- 0.33733 0.34016 0.34116 0.34446 0.34766 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15839883D-07 EMin= 2.64657095D-03 Quartic linear search produced a step of 0.02631. Iteration 1 RMS(Cart)= 0.00051018 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 -0.00002 0.00000 -0.00005 -0.00005 2.89561 R2 2.07145 -0.00001 0.00000 -0.00002 -0.00002 2.07143 R3 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 R4 2.07251 0.00001 0.00000 0.00004 0.00003 2.07255 R5 2.90672 0.00005 0.00005 0.00016 0.00022 2.90694 R6 2.07608 -0.00001 -0.00001 -0.00001 -0.00002 2.07607 R7 2.07842 -0.00001 0.00000 -0.00006 -0.00006 2.07836 R8 2.89568 -0.00001 0.00000 -0.00005 -0.00005 2.89564 R9 2.07607 0.00000 -0.00001 0.00003 0.00002 2.07608 R10 2.07824 -0.00001 0.00000 -0.00006 -0.00006 2.07818 R11 2.07142 -0.00001 0.00000 -0.00001 -0.00001 2.07141 R12 2.07385 0.00000 0.00000 -0.00001 -0.00001 2.07384 R13 2.07257 0.00000 0.00000 0.00002 0.00002 2.07259 A1 1.94638 -0.00001 0.00000 -0.00002 -0.00002 1.94636 A2 1.94558 -0.00001 0.00002 -0.00020 -0.00018 1.94540 A3 1.93446 0.00001 -0.00003 0.00023 0.00021 1.93467 A4 1.87751 0.00001 0.00000 0.00006 0.00006 1.87756 A5 1.88109 0.00000 0.00001 -0.00002 -0.00002 1.88108 A6 1.87569 0.00000 0.00000 -0.00005 -0.00005 1.87563 A7 1.97916 0.00000 0.00002 -0.00005 -0.00004 1.97912 A8 1.92419 -0.00098 -0.00061 -0.00011 -0.00072 1.92347 A9 1.89323 0.00098 0.00059 0.00002 0.00061 1.89384 A10 1.91529 0.00005 0.00008 -0.00026 -0.00019 1.91510 A11 1.89927 -0.00002 -0.00003 0.00038 0.00034 1.89961 A12 1.84774 -0.00001 -0.00003 0.00005 0.00003 1.84777 A13 1.97886 -0.00001 0.00003 -0.00007 -0.00004 1.97882 A14 1.91530 0.00005 0.00008 -0.00029 -0.00022 1.91508 A15 1.89913 -0.00002 -0.00003 0.00037 0.00033 1.89946 A16 1.92384 -0.00097 -0.00061 -0.00002 -0.00063 1.92321 A17 1.89389 0.00098 0.00059 -0.00001 0.00058 1.89447 A18 1.84791 -0.00001 -0.00003 0.00003 0.00001 1.84792 A19 1.94652 0.00000 0.00000 -0.00002 -0.00002 1.94650 A20 1.94487 0.00000 0.00002 -0.00011 -0.00008 1.94478 A21 1.93473 0.00000 -0.00002 0.00017 0.00015 1.93488 A22 1.87777 0.00000 -0.00001 0.00001 0.00001 1.87778 A23 1.88118 0.00000 0.00001 -0.00003 -0.00003 1.88115 A24 1.87566 0.00000 -0.00001 -0.00002 -0.00003 1.87563 D1 -3.12445 0.00044 0.00033 0.00000 0.00032 -3.12413 D2 -0.96910 -0.00023 -0.00003 -0.00048 -0.00050 -0.96960 D3 1.04675 -0.00022 -0.00005 -0.00047 -0.00052 1.04623 D4 -1.02559 0.00045 0.00034 -0.00008 0.00026 -1.02533 D5 1.12976 -0.00023 -0.00002 -0.00055 -0.00056 1.12920 D6 -3.13758 -0.00022 -0.00004 -0.00054 -0.00058 -3.13816 D7 1.06288 0.00044 0.00033 -0.00012 0.00021 1.06310 D8 -3.06495 -0.00023 -0.00002 -0.00059 -0.00061 -3.06556 D9 -1.04910 -0.00022 -0.00004 -0.00058 -0.00063 -1.04973 D10 -2.76461 -0.00240 0.00000 0.00000 0.00000 -2.76460 D11 1.35903 -0.00117 0.00073 0.00029 0.00102 1.36005 D12 -0.65548 -0.00117 0.00073 0.00021 0.00095 -0.65454 D13 1.35836 -0.00116 0.00073 0.00039 0.00111 1.35948 D14 -0.80119 0.00006 0.00145 0.00068 0.00213 -0.79906 D15 -2.81570 0.00006 0.00146 0.00060 0.00206 -2.81364 D16 -0.65602 -0.00117 0.00073 0.00026 0.00099 -0.65503 D17 -2.81558 0.00006 0.00146 0.00055 0.00201 -2.81357 D18 1.45310 0.00005 0.00147 0.00047 0.00194 1.45504 D19 -3.12153 0.00044 0.00032 -0.00012 0.00020 -3.12133 D20 -1.02273 0.00044 0.00033 -0.00019 0.00014 -1.02259 D21 1.06542 0.00044 0.00032 -0.00018 0.00014 1.06557 D22 -0.96665 -0.00023 -0.00004 -0.00056 -0.00060 -0.96725 D23 1.13215 -0.00023 -0.00003 -0.00063 -0.00066 1.13149 D24 -3.06289 -0.00023 -0.00003 -0.00062 -0.00065 -3.06354 D25 1.04958 -0.00022 -0.00006 -0.00054 -0.00061 1.04897 D26 -3.13480 -0.00022 -0.00005 -0.00061 -0.00067 -3.13547 D27 -1.04665 -0.00022 -0.00006 -0.00060 -0.00066 -1.04731 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001770 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.779820D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0999 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5194 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4734 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8364 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5732 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7787 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3973 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.2481 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.4742 -DE/DX = 0.001 ! ! A10 A(3,2,10) 109.7383 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.8201 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8679 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3805 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.7385 -DE/DX = 0.0001 ! ! A15 A(2,3,9) 108.8119 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.228 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.5118 -DE/DX = 0.001 ! ! A18 A(8,3,9) 105.8776 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5271 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4328 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8518 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5883 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7838 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4671 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.0181 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.5255 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.9741 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.7621 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.7304 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.77 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.8988 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.6086 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.109 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -158.4002 -DE/DX = -0.0024 ! ! D11 D(1,2,3,8) 77.8665 -DE/DX = -0.0012 ! ! D12 D(1,2,3,9) -37.5564 -DE/DX = -0.0012 ! ! D13 D(10,2,3,4) 77.8284 -DE/DX = -0.0012 ! ! D14 D(10,2,3,8) -45.9049 -DE/DX = 0.0001 ! ! D15 D(10,2,3,9) -161.3278 -DE/DX = 0.0001 ! ! D16 D(11,2,3,4) -37.5874 -DE/DX = -0.0012 ! ! D17 D(11,2,3,8) -161.3206 -DE/DX = 0.0001 ! ! D18 D(11,2,3,9) 83.2565 -DE/DX = 0.0001 ! ! D19 D(2,3,4,5) -178.8505 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.5979 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.0443 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.3852 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.8674 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.4904 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.1364 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.611 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.9688 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00903899 RMS(Int)= 0.00637190 Iteration 2 RMS(Cart)= 0.00006491 RMS(Int)= 0.00637181 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637181 Iteration 1 RMS(Cart)= 0.00595550 RMS(Int)= 0.00419342 Iteration 2 RMS(Cart)= 0.00392286 RMS(Int)= 0.00464131 Iteration 3 RMS(Cart)= 0.00258342 RMS(Int)= 0.00533513 Iteration 4 RMS(Cart)= 0.00170109 RMS(Int)= 0.00590676 Iteration 5 RMS(Cart)= 0.00112001 RMS(Int)= 0.00631903 Iteration 6 RMS(Cart)= 0.00073738 RMS(Int)= 0.00660295 Iteration 7 RMS(Cart)= 0.00048545 RMS(Int)= 0.00679457 Iteration 8 RMS(Cart)= 0.00031958 RMS(Int)= 0.00692258 Iteration 9 RMS(Cart)= 0.00021039 RMS(Int)= 0.00700760 Iteration 10 RMS(Cart)= 0.00013850 RMS(Int)= 0.00706389 Iteration 11 RMS(Cart)= 0.00009117 RMS(Int)= 0.00710108 Iteration 12 RMS(Cart)= 0.00006002 RMS(Int)= 0.00712562 Iteration 13 RMS(Cart)= 0.00003951 RMS(Int)= 0.00714179 Iteration 14 RMS(Cart)= 0.00002601 RMS(Int)= 0.00715245 Iteration 15 RMS(Cart)= 0.00001712 RMS(Int)= 0.00715948 Iteration 16 RMS(Cart)= 0.00001127 RMS(Int)= 0.00716410 Iteration 17 RMS(Cart)= 0.00000742 RMS(Int)= 0.00716715 Iteration 18 RMS(Cart)= 0.00000488 RMS(Int)= 0.00716915 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00717047 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00717134 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717191 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683079 -0.645510 0.447759 2 6 0 0.493812 0.331146 0.543434 3 6 0 1.800428 -0.331594 1.012328 4 6 0 2.769881 0.645663 1.685573 5 1 0 3.692828 0.144504 1.999498 6 1 0 3.049999 1.462809 1.008651 7 1 0 2.314391 1.096863 2.575475 8 1 0 2.272887 -0.854455 0.169501 9 1 0 1.559335 -1.108840 1.752031 10 1 0 0.664940 0.853696 -0.407668 11 1 0 0.209643 1.108799 1.267385 12 1 0 -1.595510 -0.143374 0.105861 13 1 0 -0.471258 -1.462064 -0.254297 14 1 0 -0.895486 -1.097641 1.424175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532345 0.000000 3 C 2.566143 1.538288 0.000000 4 C 3.888733 2.565910 1.532361 0.000000 5 H 4.709626 3.519753 2.186859 1.096148 0.000000 6 H 4.323827 2.833934 2.186624 1.097460 1.770010 7 H 4.067906 2.833729 2.179008 1.096803 1.771673 8 H 2.976378 2.170388 1.098616 2.189938 2.522506 9 H 2.635189 2.160927 1.099726 2.132632 2.486745 10 H 2.190098 1.098607 2.170399 2.975855 3.932621 11 H 2.132215 1.099819 2.161107 2.635183 3.687605 12 H 1.096159 2.186756 3.519872 4.709003 5.624522 13 H 1.097503 2.187084 2.835993 4.325574 5.000026 14 H 1.096781 2.178827 2.832737 4.067229 4.788167 6 7 8 9 10 6 H 0.000000 7 H 1.769173 0.000000 8 H 2.584141 3.098076 0.000000 9 H 3.063996 2.472508 1.754500 0.000000 10 H 2.839979 3.417449 2.415864 3.052178 0.000000 11 H 2.874002 2.478145 3.052326 2.640923 1.754474 12 H 4.997560 4.787954 3.933724 3.687146 2.523389 13 H 4.748596 4.723934 2.842381 2.876357 2.584030 14 H 4.721802 4.055200 3.416421 2.476643 3.098112 11 12 13 14 11 H 0.000000 12 H 2.485087 0.000000 13 H 3.064063 1.769915 0.000000 14 H 2.472706 1.771613 1.769193 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1210987 3.6202651 3.4384701 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1482068065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.74D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002878 0.000239 -0.008044 Rot= 1.000000 -0.000018 -0.000002 0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455958182 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143305 -0.001077940 -0.005407803 2 6 -0.001491719 0.001528290 0.006164496 3 6 -0.002776450 -0.001517176 0.005703298 4 6 0.002523449 0.001038354 -0.004929321 5 1 0.000057257 0.000013705 -0.000042618 6 1 0.000327634 0.000328546 0.000223529 7 1 -0.000274242 -0.000309740 -0.000252646 8 1 0.001500322 0.001145242 0.000571992 9 1 -0.001141303 -0.001192771 -0.001202853 10 1 -0.001525177 -0.001157714 -0.000514450 11 1 0.001657688 0.001198722 -0.000207093 12 1 -0.000015069 -0.000011133 -0.000069028 13 1 -0.000367997 -0.000318940 -0.000010267 14 1 0.000382304 0.000332555 -0.000027235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006164496 RMS 0.001986764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004788351 RMS 0.001170345 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00271 0.01366 0.03914 0.04079 Eigenvalues --- 0.04205 0.04812 0.04816 0.04960 0.05267 Eigenvalues --- 0.07306 0.07666 0.08974 0.12377 0.12721 Eigenvalues --- 0.12828 0.13858 0.14529 0.15533 0.16429 Eigenvalues --- 0.18766 0.23385 0.28292 0.28940 0.31088 Eigenvalues --- 0.32990 0.33051 0.33339 0.33438 0.33572 Eigenvalues --- 0.33733 0.34015 0.34117 0.34445 0.34764 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00596648D-04 EMin= 2.64674036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01512368 RMS(Int)= 0.00020239 Iteration 2 RMS(Cart)= 0.00019093 RMS(Int)= 0.00005949 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005949 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000209 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89571 0.00015 0.00000 0.00001 0.00001 2.89572 R2 2.07144 0.00003 0.00000 0.00005 0.00005 2.07149 R3 2.07398 0.00018 0.00000 0.00000 0.00000 2.07398 R4 2.07262 -0.00024 0.00000 -0.00014 -0.00014 2.07247 R5 2.90694 0.00041 0.00000 0.00239 0.00239 2.90934 R6 2.07607 -0.00034 0.00000 -0.00034 -0.00034 2.07573 R7 2.07836 0.00028 0.00000 0.00000 0.00000 2.07836 R8 2.89574 0.00016 0.00000 -0.00001 -0.00001 2.89573 R9 2.07608 -0.00034 0.00000 -0.00030 -0.00030 2.07579 R10 2.07818 0.00028 0.00000 -0.00001 -0.00001 2.07817 R11 2.07142 0.00003 0.00000 0.00005 0.00005 2.07147 R12 2.07390 0.00019 0.00000 0.00005 0.00005 2.07395 R13 2.07266 -0.00022 0.00000 -0.00006 -0.00006 2.07260 A1 1.94637 0.00002 0.00000 0.00016 0.00016 1.94653 A2 1.94541 0.00078 0.00000 0.00053 0.00053 1.94594 A3 1.93467 -0.00079 0.00000 -0.00073 -0.00073 1.93394 A4 1.87754 -0.00028 0.00000 -0.00007 -0.00007 1.87746 A5 1.88106 0.00027 0.00000 0.00028 0.00028 1.88135 A6 1.87565 -0.00001 0.00000 -0.00017 -0.00017 1.87548 A7 1.97883 0.00028 0.00000 0.00087 0.00075 1.97958 A8 1.94845 -0.00304 0.00000 -0.02375 -0.02371 1.92474 A9 1.86849 0.00289 0.00000 0.02278 0.02280 1.89129 A10 1.91400 0.00110 0.00000 0.00307 0.00295 1.91694 A11 1.90017 -0.00111 0.00000 -0.00094 -0.00107 1.89910 A12 1.84813 -0.00008 0.00000 -0.00119 -0.00104 1.84709 A13 1.97854 0.00033 0.00000 0.00127 0.00116 1.97970 A14 1.91397 0.00108 0.00000 0.00301 0.00289 1.91686 A15 1.90002 -0.00112 0.00000 -0.00094 -0.00108 1.89893 A16 1.94820 -0.00305 0.00000 -0.02373 -0.02369 1.92451 A17 1.86911 0.00286 0.00000 0.02248 0.02250 1.89161 A18 1.84827 -0.00007 0.00000 -0.00129 -0.00115 1.84713 A19 1.94651 0.00002 0.00000 0.00002 0.00002 1.94653 A20 1.94479 0.00082 0.00000 0.00084 0.00084 1.94563 A21 1.93488 -0.00077 0.00000 -0.00058 -0.00058 1.93430 A22 1.87775 -0.00031 0.00000 -0.00021 -0.00021 1.87755 A23 1.88114 0.00026 0.00000 0.00014 0.00014 1.88128 A24 1.87565 -0.00002 0.00000 -0.00023 -0.00023 1.87542 D1 -3.13572 0.00039 0.00000 0.01156 0.01155 -3.12417 D2 -0.96343 -0.00035 0.00000 -0.00258 -0.00249 -0.96592 D3 1.05165 -0.00036 0.00000 -0.00323 -0.00331 1.04834 D4 -1.03694 0.00058 0.00000 0.01193 0.01193 -1.02501 D5 1.13535 -0.00016 0.00000 -0.00220 -0.00212 1.13323 D6 -3.13275 -0.00017 0.00000 -0.00285 -0.00293 -3.13569 D7 1.05152 0.00056 0.00000 0.01159 0.01159 1.06310 D8 -3.05938 -0.00017 0.00000 -0.00255 -0.00246 -3.06184 D9 -1.04429 -0.00018 0.00000 -0.00320 -0.00328 -1.04757 D10 -2.70177 -0.00479 0.00000 0.00000 0.00000 -2.70177 D11 1.39114 -0.00185 0.00000 0.02803 0.02805 1.41919 D12 -0.62358 -0.00174 0.00000 0.02846 0.02844 -0.59513 D13 1.39057 -0.00184 0.00000 0.02832 0.02834 1.41891 D14 -0.79971 0.00109 0.00000 0.05635 0.05639 -0.74332 D15 -2.81442 0.00121 0.00000 0.05678 0.05678 -2.75764 D16 -0.62408 -0.00174 0.00000 0.02858 0.02857 -0.59550 D17 -2.81435 0.00120 0.00000 0.05661 0.05662 -2.75773 D18 1.45412 0.00131 0.00000 0.05704 0.05701 1.51114 D19 -3.13292 0.00038 0.00000 0.01078 0.01078 -3.12214 D20 -1.03420 0.00057 0.00000 0.01110 0.01110 -1.02309 D21 1.05399 0.00056 0.00000 0.01098 0.01098 1.06497 D22 -0.96108 -0.00034 0.00000 -0.00308 -0.00300 -0.96409 D23 1.13764 -0.00016 0.00000 -0.00276 -0.00268 1.13496 D24 -3.05736 -0.00016 0.00000 -0.00288 -0.00280 -3.06016 D25 1.05440 -0.00036 0.00000 -0.00404 -0.00412 1.05028 D26 -3.13006 -0.00018 0.00000 -0.00372 -0.00380 -3.13386 D27 -1.04188 -0.00018 0.00000 -0.00384 -0.00392 -1.04580 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.044622 0.001800 NO RMS Displacement 0.015114 0.001200 NO Predicted change in Energy=-2.040279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685738 -0.644623 0.451159 2 6 0 0.491608 0.331460 0.547171 3 6 0 1.799478 -0.331519 1.016388 4 6 0 2.769872 0.644625 1.689877 5 1 0 3.697030 0.144859 1.993545 6 1 0 3.042221 1.468369 1.017752 7 1 0 2.318547 1.086977 2.586281 8 1 0 2.288912 -0.830842 0.169190 9 1 0 1.555339 -1.128299 1.733971 10 1 0 0.652170 0.830432 -0.418122 11 1 0 0.223903 1.128569 1.256081 12 1 0 -1.595077 -0.144548 0.098109 13 1 0 -0.470058 -1.467914 -0.241798 14 1 0 -0.905397 -1.087547 1.430103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532351 0.000000 3 C 2.567843 1.539555 0.000000 4 C 3.890736 2.567944 1.532354 0.000000 5 H 4.712843 3.521583 2.186887 1.096176 0.000000 6 H 4.322435 2.831896 2.187238 1.097488 1.769922 7 H 4.072213 2.840155 2.178561 1.096771 1.771761 8 H 2.993781 2.173503 1.098460 2.172744 2.502610 9 H 2.627162 2.161230 1.099722 2.149487 2.505025 10 H 2.172886 1.098428 2.173537 2.993801 3.944277 11 H 2.149315 1.099819 2.161422 2.627611 3.684311 12 H 1.096183 2.186892 3.521534 4.712675 5.628751 13 H 1.097505 2.187469 2.832882 4.323349 4.996241 14 H 1.096705 2.178249 2.838853 4.071302 4.797773 6 7 8 9 10 6 H 0.000000 7 H 1.769024 0.000000 8 H 2.563962 3.085650 0.000000 9 H 3.076763 2.493264 1.753610 0.000000 10 H 2.860252 3.445151 2.404930 3.046940 0.000000 11 H 2.848715 2.481672 3.047111 2.663561 1.753640 12 H 4.995176 4.798345 3.944797 3.683604 2.503438 13 H 4.748088 4.722481 2.861239 2.849779 2.563763 14 H 4.720850 4.056984 3.443749 2.479762 3.085546 11 12 13 14 11 H 0.000000 12 H 2.504080 0.000000 13 H 3.076841 1.769888 0.000000 14 H 2.493346 1.771754 1.769026 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1262976 3.6157846 3.4342721 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1060393278 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001656 0.000785 0.004352 Rot= 1.000000 -0.000063 -0.000011 0.000121 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456163503 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689442 -0.000544888 -0.002716720 2 6 -0.000524088 0.001060350 0.002826922 3 6 -0.001387482 -0.001054995 0.002522186 4 6 0.001190202 0.000552655 -0.002547137 5 1 -0.000003682 -0.000003121 -0.000000059 6 1 0.000008791 -0.000004769 -0.000005838 7 1 0.000001933 0.000004590 -0.000003951 8 1 0.000024429 0.000041082 -0.000000456 9 1 0.000003061 -0.000026249 -0.000030959 10 1 -0.000023942 -0.000052761 -0.000020524 11 1 0.000022282 0.000024339 -0.000036606 12 1 0.000003238 0.000004226 0.000005596 13 1 0.000000347 -0.000000297 0.000000676 14 1 -0.000004532 -0.000000163 0.000006869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826922 RMS 0.000914997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602015 RMS 0.000556319 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.04D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.0363D+00 4.1509D-01 Trust test= 1.01D+00 RLast= 1.38D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00271 0.01352 0.03931 0.04078 Eigenvalues --- 0.04204 0.04812 0.04815 0.04960 0.05267 Eigenvalues --- 0.07315 0.07675 0.08969 0.12381 0.12722 Eigenvalues --- 0.12832 0.13870 0.14528 0.15550 0.16431 Eigenvalues --- 0.18797 0.23394 0.28288 0.28937 0.31108 Eigenvalues --- 0.32991 0.33052 0.33339 0.33439 0.33572 Eigenvalues --- 0.33733 0.34016 0.34117 0.34446 0.34767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59181699D-07 EMin= 2.64727963D-03 Quartic linear search produced a step of 0.02760. Iteration 1 RMS(Cart)= 0.00055233 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89572 -0.00001 0.00000 -0.00003 -0.00003 2.89569 R2 2.07149 0.00000 0.00000 -0.00001 -0.00001 2.07148 R3 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R4 2.07247 0.00001 0.00000 0.00003 0.00003 2.07250 R5 2.90934 0.00005 0.00007 0.00013 0.00020 2.90954 R6 2.07573 -0.00001 -0.00001 0.00000 -0.00001 2.07572 R7 2.07836 -0.00001 0.00000 -0.00007 -0.00007 2.07829 R8 2.89573 -0.00001 0.00000 -0.00004 -0.00004 2.89569 R9 2.07579 -0.00001 -0.00001 0.00001 0.00000 2.07579 R10 2.07817 0.00000 0.00000 -0.00005 -0.00005 2.07812 R11 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R12 2.07395 0.00000 0.00000 -0.00002 -0.00001 2.07394 R13 2.07260 0.00000 0.00000 0.00002 0.00002 2.07261 A1 1.94653 0.00000 0.00000 -0.00002 -0.00001 1.94652 A2 1.94594 -0.00001 0.00001 -0.00020 -0.00019 1.94575 A3 1.93394 0.00001 -0.00002 0.00023 0.00021 1.93415 A4 1.87746 0.00000 0.00000 0.00002 0.00002 1.87749 A5 1.88135 0.00000 0.00001 -0.00003 -0.00003 1.88132 A6 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A7 1.97958 0.00000 0.00002 -0.00004 -0.00002 1.97956 A8 1.92474 -0.00105 -0.00065 -0.00012 -0.00077 1.92397 A9 1.89129 0.00106 0.00063 0.00000 0.00063 1.89192 A10 1.91694 0.00005 0.00008 -0.00032 -0.00024 1.91670 A11 1.89910 -0.00002 -0.00003 0.00043 0.00039 1.89949 A12 1.84709 -0.00001 -0.00003 0.00007 0.00005 1.84714 A13 1.97970 0.00000 0.00003 -0.00006 -0.00003 1.97967 A14 1.91686 0.00005 0.00008 -0.00035 -0.00028 1.91659 A15 1.89893 -0.00002 -0.00003 0.00043 0.00039 1.89933 A16 1.92451 -0.00105 -0.00065 -0.00005 -0.00070 1.92381 A17 1.89161 0.00106 0.00062 -0.00002 0.00061 1.89222 A18 1.84713 -0.00001 -0.00003 0.00007 0.00004 1.84716 A19 1.94653 0.00000 0.00000 -0.00004 -0.00003 1.94649 A20 1.94563 0.00000 0.00002 -0.00011 -0.00009 1.94554 A21 1.93430 0.00000 -0.00002 0.00017 0.00015 1.93445 A22 1.87755 0.00000 -0.00001 0.00000 0.00000 1.87754 A23 1.88128 0.00000 0.00000 -0.00004 -0.00003 1.88125 A24 1.87542 0.00000 -0.00001 0.00001 0.00001 1.87543 D1 -3.12417 0.00048 0.00032 -0.00025 0.00007 -3.12410 D2 -0.96592 -0.00025 -0.00007 -0.00078 -0.00085 -0.96677 D3 1.04834 -0.00023 -0.00009 -0.00076 -0.00085 1.04749 D4 -1.02501 0.00048 0.00033 -0.00037 -0.00004 -1.02505 D5 1.13323 -0.00025 -0.00006 -0.00090 -0.00096 1.13227 D6 -3.13569 -0.00024 -0.00008 -0.00088 -0.00096 -3.13665 D7 1.06310 0.00048 0.00032 -0.00035 -0.00003 1.06307 D8 -3.06184 -0.00025 -0.00007 -0.00088 -0.00095 -3.06279 D9 -1.04757 -0.00024 -0.00009 -0.00086 -0.00095 -1.04852 D10 -2.70177 -0.00260 0.00000 0.00000 0.00000 -2.70177 D11 1.41919 -0.00127 0.00077 0.00037 0.00115 1.42033 D12 -0.59513 -0.00127 0.00079 0.00024 0.00103 -0.59410 D13 1.41891 -0.00126 0.00078 0.00043 0.00121 1.42012 D14 -0.74332 0.00007 0.00156 0.00080 0.00235 -0.74096 D15 -2.75764 0.00007 0.00157 0.00067 0.00224 -2.75540 D16 -0.59550 -0.00127 0.00079 0.00027 0.00106 -0.59444 D17 -2.75773 0.00006 0.00156 0.00064 0.00221 -2.75552 D18 1.51114 0.00006 0.00157 0.00052 0.00209 1.51323 D19 -3.12214 0.00048 0.00030 -0.00051 -0.00021 -3.12235 D20 -1.02309 0.00048 0.00031 -0.00060 -0.00030 -1.02339 D21 1.06497 0.00048 0.00030 -0.00055 -0.00025 1.06473 D22 -0.96409 -0.00025 -0.00008 -0.00105 -0.00113 -0.96522 D23 1.13496 -0.00025 -0.00007 -0.00114 -0.00122 1.13374 D24 -3.06016 -0.00025 -0.00008 -0.00109 -0.00117 -3.06133 D25 1.05028 -0.00024 -0.00011 -0.00100 -0.00112 1.04916 D26 -3.13386 -0.00024 -0.00010 -0.00110 -0.00120 -3.13507 D27 -1.04580 -0.00023 -0.00011 -0.00104 -0.00115 -1.04695 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-2.171801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685841 -0.644567 0.451380 2 6 0 0.491485 0.331514 0.547397 3 6 0 1.799447 -0.331548 1.016583 4 6 0 2.769828 0.644572 1.690080 5 1 0 3.696896 0.144728 1.993892 6 1 0 3.042331 1.468137 1.017810 7 1 0 2.318554 1.087167 2.586399 8 1 0 2.289221 -0.829754 0.168924 9 1 0 1.555674 -1.129132 1.733356 10 1 0 0.651961 0.829399 -0.418467 11 1 0 0.224045 1.129382 1.255495 12 1 0 -1.595166 -0.144493 0.098309 13 1 0 -0.470002 -1.467728 -0.241682 14 1 0 -0.905623 -1.087679 1.430229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532334 0.000000 3 C 2.567896 1.539660 0.000000 4 C 3.890745 2.567991 1.532333 0.000000 5 H 4.712824 3.521633 2.186843 1.096176 0.000000 6 H 4.322456 2.831964 2.187151 1.097481 1.769916 7 H 4.072296 2.840198 2.178657 1.096780 1.771745 8 H 2.994172 2.173394 1.098460 2.172218 2.502333 9 H 2.627290 2.161593 1.099695 2.149900 2.505082 10 H 2.172308 1.098424 2.173451 2.994243 3.944601 11 H 2.149741 1.099782 2.161778 2.627720 3.684490 12 H 1.096178 2.186863 3.521592 4.712698 5.628748 13 H 1.097505 2.187321 2.832761 4.323194 4.996083 14 H 1.096721 2.178396 2.839056 4.071505 4.797888 6 7 8 9 10 6 H 0.000000 7 H 1.769028 0.000000 8 H 2.562827 3.085390 0.000000 9 H 3.077006 2.494324 1.753615 0.000000 10 H 2.860900 3.445750 2.403838 3.046782 0.000000 11 H 2.848506 2.481946 3.046933 2.665047 1.753638 12 H 4.995241 4.798415 3.945000 3.683841 2.503018 13 H 4.747853 4.722455 2.861629 2.849348 2.562585 14 H 4.721083 4.057340 3.444480 2.480239 3.085277 11 12 13 14 11 H 0.000000 12 H 2.504269 0.000000 13 H 3.077047 1.769898 0.000000 14 H 2.494403 1.771745 1.769036 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1251124 3.6156911 3.4341778 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1045213913 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000098 0.000049 0.000251 Rot= 1.000000 -0.000005 -0.000004 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456163725 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672017 -0.000546883 -0.002653530 2 6 -0.000483697 0.000994500 0.002724509 3 6 -0.001360356 -0.000992287 0.002412771 4 6 0.001171490 0.000543799 -0.002481627 5 1 -0.000000016 -0.000001603 -0.000001540 6 1 0.000003882 -0.000003164 -0.000006641 7 1 0.000001700 0.000002645 -0.000004018 8 1 -0.000002966 -0.000003850 0.000001929 9 1 -0.000001515 0.000001896 0.000003496 10 1 0.000001880 -0.000005417 -0.000002090 11 1 0.000001705 0.000001313 -0.000003541 12 1 -0.000000192 0.000004253 0.000001606 13 1 -0.000003452 -0.000000632 0.000004727 14 1 -0.000000479 0.000005430 0.000003949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724509 RMS 0.000885349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002540492 RMS 0.000543028 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-07 DEPred=-2.17D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.38D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00261 0.00270 0.01349 0.03931 0.04075 Eigenvalues --- 0.04204 0.04812 0.04815 0.04962 0.05267 Eigenvalues --- 0.07315 0.07675 0.08990 0.12381 0.12722 Eigenvalues --- 0.12834 0.13871 0.14534 0.15548 0.16432 Eigenvalues --- 0.18802 0.23380 0.28158 0.28937 0.31111 Eigenvalues --- 0.32990 0.33049 0.33337 0.33439 0.33572 Eigenvalues --- 0.33733 0.34016 0.34114 0.34446 0.34765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.97023376D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01326 -0.01326 Iteration 1 RMS(Cart)= 0.00006633 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 0.00000 0.00000 -0.00001 -0.00001 2.89568 R2 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R3 2.07398 0.00000 0.00000 0.00000 0.00000 2.07399 R4 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R5 2.90954 0.00001 0.00000 0.00002 0.00003 2.90956 R6 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 R7 2.07829 0.00000 0.00000 0.00000 -0.00001 2.07828 R8 2.89569 0.00000 0.00000 0.00000 0.00000 2.89569 R9 2.07579 0.00000 0.00000 0.00000 0.00000 2.07578 R10 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 R11 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R12 2.07394 0.00000 0.00000 0.00001 0.00001 2.07394 R13 2.07261 0.00000 0.00000 0.00000 0.00000 2.07262 A1 1.94652 0.00000 0.00000 0.00000 0.00000 1.94652 A2 1.94575 0.00000 0.00000 0.00000 0.00000 1.94575 A3 1.93415 0.00000 0.00000 -0.00002 -0.00001 1.93414 A4 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A5 1.88132 0.00000 0.00000 0.00001 0.00001 1.88133 A6 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A7 1.97956 0.00000 0.00000 -0.00002 -0.00002 1.97954 A8 1.92397 -0.00101 -0.00001 0.00001 0.00000 1.92397 A9 1.89192 0.00102 0.00001 -0.00001 0.00000 1.89192 A10 1.91670 0.00004 0.00000 0.00000 -0.00001 1.91670 A11 1.89949 -0.00002 0.00001 0.00000 0.00001 1.89950 A12 1.84714 -0.00001 0.00000 0.00002 0.00002 1.84716 A13 1.97967 0.00000 0.00000 -0.00001 -0.00001 1.97966 A14 1.91659 0.00004 0.00000 0.00000 -0.00001 1.91658 A15 1.89933 -0.00002 0.00001 0.00000 0.00000 1.89933 A16 1.92381 -0.00101 -0.00001 0.00001 0.00000 1.92382 A17 1.89222 0.00102 0.00001 -0.00001 0.00000 1.89222 A18 1.84716 -0.00001 0.00000 0.00001 0.00001 1.84718 A19 1.94649 0.00000 0.00000 0.00002 0.00002 1.94651 A20 1.94554 0.00000 0.00000 0.00000 0.00000 1.94553 A21 1.93445 0.00000 0.00000 -0.00001 -0.00001 1.93444 A22 1.87754 0.00000 0.00000 0.00000 0.00000 1.87754 A23 1.88125 0.00000 0.00000 0.00001 0.00000 1.88125 A24 1.87543 0.00000 0.00000 0.00000 0.00000 1.87542 D1 -3.12410 0.00047 0.00000 -0.00011 -0.00011 -3.12421 D2 -0.96677 -0.00025 -0.00001 -0.00012 -0.00013 -0.96690 D3 1.04749 -0.00022 -0.00001 -0.00010 -0.00011 1.04738 D4 -1.02505 0.00047 0.00000 -0.00010 -0.00011 -1.02516 D5 1.13227 -0.00025 -0.00001 -0.00011 -0.00013 1.13215 D6 -3.13665 -0.00022 -0.00001 -0.00009 -0.00010 -3.13675 D7 1.06307 0.00047 0.00000 -0.00012 -0.00012 1.06295 D8 -3.06279 -0.00025 -0.00001 -0.00013 -0.00014 -3.06293 D9 -1.04852 -0.00022 -0.00001 -0.00010 -0.00012 -1.04864 D10 -2.70177 -0.00254 0.00000 0.00000 0.00000 -2.70177 D11 1.42033 -0.00125 0.00002 -0.00001 0.00001 1.42034 D12 -0.59410 -0.00125 0.00001 -0.00002 0.00000 -0.59411 D13 1.42012 -0.00125 0.00002 0.00000 0.00002 1.42014 D14 -0.74096 0.00003 0.00003 0.00000 0.00003 -0.74094 D15 -2.75540 0.00003 0.00003 -0.00002 0.00001 -2.75538 D16 -0.59444 -0.00125 0.00001 -0.00002 -0.00001 -0.59445 D17 -2.75552 0.00003 0.00003 -0.00003 0.00000 -2.75552 D18 1.51323 0.00003 0.00003 -0.00004 -0.00001 1.51322 D19 -3.12235 0.00047 0.00000 -0.00010 -0.00010 -3.12245 D20 -1.02339 0.00047 0.00000 -0.00009 -0.00010 -1.02349 D21 1.06473 0.00047 0.00000 -0.00011 -0.00011 1.06461 D22 -0.96522 -0.00025 -0.00001 -0.00010 -0.00012 -0.96533 D23 1.13374 -0.00024 -0.00002 -0.00010 -0.00011 1.13363 D24 -3.06133 -0.00025 -0.00002 -0.00011 -0.00013 -3.06145 D25 1.04916 -0.00022 -0.00001 -0.00009 -0.00010 1.04906 D26 -3.13507 -0.00022 -0.00002 -0.00008 -0.00009 -3.13516 D27 -1.04695 -0.00023 -0.00002 -0.00009 -0.00011 -1.04706 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.210234D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5273 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4833 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8186 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.572 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7916 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4571 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4202 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.2356 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.3988 -DE/DX = 0.001 ! ! A10 A(3,2,10) 109.819 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8328 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8333 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4267 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8124 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8234 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.2264 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.416 -DE/DX = 0.001 ! ! A18 A(8,3,9) 105.8347 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5258 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4711 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8359 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5754 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7876 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4539 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.9976 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -55.392 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 60.0167 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.7311 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 64.8745 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -179.7168 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.9097 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -175.4847 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.076 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -154.8001 -DE/DX = -0.0025 ! ! D11 D(1,2,3,8) 81.3791 -DE/DX = -0.0013 ! ! D12 D(1,2,3,9) -34.0396 -DE/DX = -0.0013 ! ! D13 D(10,2,3,4) 81.3667 -DE/DX = -0.0013 ! ! D14 D(10,2,3,8) -42.4541 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -157.8727 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -34.059 -DE/DX = -0.0013 ! ! D17 D(11,2,3,8) -157.8798 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 86.7015 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.8975 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.636 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 61.0043 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -55.3028 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.9587 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.401 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 60.1124 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.6261 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -59.9859 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905596 RMS(Int)= 0.00637144 Iteration 2 RMS(Cart)= 0.00006451 RMS(Int)= 0.00637134 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637134 Iteration 1 RMS(Cart)= 0.00596737 RMS(Int)= 0.00419295 Iteration 2 RMS(Cart)= 0.00393076 RMS(Int)= 0.00464083 Iteration 3 RMS(Cart)= 0.00258860 RMS(Int)= 0.00533455 Iteration 4 RMS(Cart)= 0.00170445 RMS(Int)= 0.00590605 Iteration 5 RMS(Cart)= 0.00112218 RMS(Int)= 0.00631819 Iteration 6 RMS(Cart)= 0.00073877 RMS(Int)= 0.00660200 Iteration 7 RMS(Cart)= 0.00048634 RMS(Int)= 0.00679353 Iteration 8 RMS(Cart)= 0.00032015 RMS(Int)= 0.00692147 Iteration 9 RMS(Cart)= 0.00021075 RMS(Int)= 0.00700644 Iteration 10 RMS(Cart)= 0.00013873 RMS(Int)= 0.00706269 Iteration 11 RMS(Cart)= 0.00009132 RMS(Int)= 0.00709986 Iteration 12 RMS(Cart)= 0.00006011 RMS(Int)= 0.00712437 Iteration 13 RMS(Cart)= 0.00003957 RMS(Int)= 0.00714054 Iteration 14 RMS(Cart)= 0.00002605 RMS(Int)= 0.00715119 Iteration 15 RMS(Cart)= 0.00001715 RMS(Int)= 0.00715820 Iteration 16 RMS(Cart)= 0.00001129 RMS(Int)= 0.00716282 Iteration 17 RMS(Cart)= 0.00000743 RMS(Int)= 0.00716586 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00716787 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716919 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00717005 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717062 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684292 -0.640898 0.466446 2 6 0 0.500486 0.329516 0.519446 3 6 0 1.810248 -0.329556 0.989278 4 6 0 2.759064 0.640905 1.700731 5 1 0 3.683282 0.142155 2.014858 6 1 0 3.039452 1.478590 1.049425 7 1 0 2.285830 1.063788 2.595285 8 1 0 2.300282 -0.827169 0.141424 9 1 0 1.569235 -1.126905 1.707244 10 1 0 0.660883 0.826800 -0.446737 11 1 0 0.230150 1.127144 1.226710 12 1 0 -1.597938 -0.141877 0.123159 13 1 0 -0.487882 -1.478184 -0.215432 14 1 0 -0.885992 -1.064310 1.457866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532387 0.000000 3 C 2.567687 1.539674 0.000000 4 C 3.875974 2.567796 1.532388 0.000000 5 H 4.699623 3.521585 2.186912 1.096179 0.000000 6 H 4.324160 2.836829 2.187224 1.097513 1.769926 7 H 4.032312 2.834735 2.178725 1.096817 1.771772 8 H 3.007992 2.172577 1.098458 2.190243 2.522308 9 H 2.618047 2.162002 1.099694 2.130936 2.484821 10 H 2.190328 1.098421 2.172634 3.008079 3.957662 11 H 2.130769 1.099779 2.162189 2.618498 3.676344 12 H 1.096182 2.186923 3.521522 4.699462 5.616982 13 H 1.097534 2.187394 2.837617 4.324913 4.999830 14 H 1.096756 2.178463 2.833575 4.031522 4.758578 6 7 8 9 10 6 H 0.000000 7 H 1.769093 0.000000 8 H 2.585994 3.097961 0.000000 9 H 3.063147 2.470073 1.753871 0.000000 10 H 2.884600 3.456952 2.401911 3.046589 0.000000 11 H 2.836745 2.470392 3.046742 2.665483 1.753900 12 H 4.998926 4.759064 3.958039 3.675675 2.522973 13 H 4.773306 4.696299 2.885312 2.837571 2.585752 14 H 4.694920 3.985345 3.455662 2.468653 3.097843 11 12 13 14 11 H 0.000000 12 H 2.483977 0.000000 13 H 3.063180 1.769910 0.000000 14 H 2.470157 1.771776 1.769098 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7678959 3.6263714 3.4559683 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1483822569 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002942 0.000218 -0.008209 Rot= 1.000000 -0.000014 0.000000 0.000041 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455473205 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001085571 -0.001290937 -0.005601983 2 6 -0.001402734 0.001844456 0.006366303 3 6 -0.002970462 -0.001839295 0.005796450 4 6 0.002685784 0.001263532 -0.005026778 5 1 0.000057395 0.000008791 -0.000034779 6 1 0.000314752 0.000309403 0.000236079 7 1 -0.000264253 -0.000313254 -0.000267169 8 1 0.001485534 0.001157852 0.000625527 9 1 -0.001105721 -0.001197301 -0.001260182 10 1 -0.001546470 -0.001169443 -0.000467207 11 1 0.001668673 0.001200701 -0.000275780 12 1 -0.000020920 -0.000007687 -0.000059817 13 1 -0.000358075 -0.000292466 0.000007129 14 1 0.000370926 0.000325649 -0.000037793 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366303 RMS 0.002055368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004974740 RMS 0.001206044 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00270 0.01351 0.03910 0.04077 Eigenvalues --- 0.04205 0.04812 0.04815 0.04963 0.05267 Eigenvalues --- 0.07307 0.07670 0.08999 0.12377 0.12721 Eigenvalues --- 0.12829 0.13857 0.14534 0.15548 0.16431 Eigenvalues --- 0.18769 0.23374 0.28154 0.28941 0.31091 Eigenvalues --- 0.32989 0.33048 0.33338 0.33438 0.33572 Eigenvalues --- 0.33734 0.34015 0.34115 0.34446 0.34764 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.09373856D-04 EMin= 2.60955215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01466796 RMS(Int)= 0.00020858 Iteration 2 RMS(Cart)= 0.00019652 RMS(Int)= 0.00006198 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006198 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000243 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 0.00017 0.00000 -0.00011 -0.00011 2.89569 R2 2.07148 0.00003 0.00000 0.00005 0.00005 2.07154 R3 2.07404 0.00016 0.00000 -0.00001 -0.00001 2.07403 R4 2.07257 -0.00023 0.00000 -0.00014 -0.00014 2.07243 R5 2.90956 0.00044 0.00000 0.00319 0.00319 2.91275 R6 2.07572 -0.00035 0.00000 -0.00042 -0.00042 2.07530 R7 2.07828 0.00028 0.00000 -0.00014 -0.00014 2.07814 R8 2.89579 0.00017 0.00000 -0.00005 -0.00005 2.89575 R9 2.07578 -0.00034 0.00000 -0.00039 -0.00039 2.07539 R10 2.07812 0.00029 0.00000 -0.00007 -0.00007 2.07805 R11 2.07148 0.00003 0.00000 -0.00003 -0.00003 2.07145 R12 2.07400 0.00018 0.00000 0.00014 0.00014 2.07414 R13 2.07268 -0.00022 0.00000 -0.00002 -0.00002 2.07266 A1 1.94653 0.00003 0.00000 0.00021 0.00021 1.94674 A2 1.94576 0.00075 0.00000 0.00022 0.00022 1.94598 A3 1.93414 -0.00077 0.00000 -0.00080 -0.00080 1.93334 A4 1.87746 -0.00027 0.00000 0.00009 0.00009 1.87755 A5 1.88132 0.00026 0.00000 0.00050 0.00050 1.88181 A6 1.87550 0.00000 0.00000 -0.00019 -0.00019 1.87530 A7 1.97924 0.00031 0.00000 0.00052 0.00040 1.97964 A8 1.94892 -0.00313 0.00000 -0.02426 -0.02422 1.92470 A9 1.86657 0.00296 0.00000 0.02304 0.02306 1.88963 A10 1.91557 0.00110 0.00000 0.00291 0.00277 1.91834 A11 1.90003 -0.00111 0.00000 -0.00047 -0.00060 1.89943 A12 1.84754 -0.00008 0.00000 -0.00074 -0.00059 1.84695 A13 1.97937 0.00035 0.00000 0.00115 0.00104 1.98041 A14 1.91546 0.00109 0.00000 0.00289 0.00276 1.91822 A15 1.89986 -0.00112 0.00000 -0.00059 -0.00073 1.89913 A16 1.94876 -0.00313 0.00000 -0.02408 -0.02403 1.92473 A17 1.86687 0.00294 0.00000 0.02264 0.02266 1.88953 A18 1.84755 -0.00008 0.00000 -0.00112 -0.00097 1.84658 A19 1.94652 0.00002 0.00000 0.00036 0.00036 1.94688 A20 1.94554 0.00080 0.00000 0.00058 0.00058 1.94612 A21 1.93444 -0.00077 0.00000 -0.00080 -0.00080 1.93364 A22 1.87752 -0.00030 0.00000 -0.00017 -0.00018 1.87734 A23 1.88124 0.00026 0.00000 0.00026 0.00026 1.88149 A24 1.87544 -0.00002 0.00000 -0.00022 -0.00022 1.87522 D1 -3.13581 0.00043 0.00000 0.00861 0.00860 -3.12721 D2 -0.96071 -0.00036 0.00000 -0.00650 -0.00641 -0.96711 D3 1.05279 -0.00038 0.00000 -0.00669 -0.00677 1.04602 D4 -1.03678 0.00061 0.00000 0.00901 0.00900 -1.02778 D5 1.13832 -0.00018 0.00000 -0.00610 -0.00600 1.13232 D6 -3.13137 -0.00019 0.00000 -0.00628 -0.00637 -3.13773 D7 1.05136 0.00060 0.00000 0.00838 0.00837 1.05974 D8 -3.05672 -0.00019 0.00000 -0.00673 -0.00663 -3.06335 D9 -1.04322 -0.00020 0.00000 -0.00691 -0.00700 -1.05022 D10 -2.63894 -0.00497 0.00000 0.00000 0.00000 -2.63894 D11 1.45143 -0.00194 0.00000 0.02874 0.02875 1.48018 D12 -0.56315 -0.00183 0.00000 0.02882 0.02881 -0.53434 D13 1.45122 -0.00193 0.00000 0.02944 0.02946 1.48068 D14 -0.74159 0.00110 0.00000 0.05817 0.05821 -0.68338 D15 -2.75617 0.00122 0.00000 0.05826 0.05827 -2.69790 D16 -0.56350 -0.00182 0.00000 0.02899 0.02898 -0.53451 D17 -2.75631 0.00121 0.00000 0.05773 0.05773 -2.69857 D18 1.51230 0.00133 0.00000 0.05782 0.05779 1.57009 D19 -3.13406 0.00042 0.00000 0.00769 0.00769 -3.12637 D20 -1.03511 0.00060 0.00000 0.00811 0.00811 -1.02701 D21 1.05302 0.00060 0.00000 0.00767 0.00767 1.06069 D22 -0.95914 -0.00036 0.00000 -0.00680 -0.00672 -0.96585 D23 1.13981 -0.00018 0.00000 -0.00639 -0.00630 1.13351 D24 -3.05525 -0.00018 0.00000 -0.00682 -0.00674 -3.06198 D25 1.05447 -0.00038 0.00000 -0.00759 -0.00767 1.04680 D26 -3.12977 -0.00020 0.00000 -0.00717 -0.00725 -3.13702 D27 -1.04164 -0.00021 0.00000 -0.00761 -0.00769 -1.04933 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.046189 0.001800 NO RMS Displacement 0.014657 0.001200 NO Predicted change in Energy=-2.087091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686975 -0.639854 0.469964 2 6 0 0.498054 0.330150 0.523224 3 6 0 1.809320 -0.329610 0.993435 4 6 0 2.759130 0.639637 1.705165 5 1 0 3.686425 0.142104 2.012025 6 1 0 3.033926 1.482061 1.057470 7 1 0 2.288632 1.055994 2.604197 8 1 0 2.316222 -0.802727 0.141752 9 1 0 1.566002 -1.146320 1.688437 10 1 0 0.647524 0.802588 -0.456831 11 1 0 0.244064 1.147042 1.214261 12 1 0 -1.598549 -0.142700 0.118471 13 1 0 -0.487405 -1.481930 -0.205055 14 1 0 -0.893557 -1.056436 1.463191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532331 0.000000 3 C 2.569389 1.541363 0.000000 4 C 3.877945 2.570065 1.532364 0.000000 5 H 4.702769 3.523861 2.187136 1.096165 0.000000 6 H 4.323516 2.836012 2.187673 1.097589 1.769863 7 H 4.035479 2.839625 2.178117 1.096804 1.771916 8 H 3.025466 2.175929 1.098250 2.172750 2.503614 9 H 2.610956 2.162915 1.099658 2.147900 2.502187 10 H 2.172665 1.098202 2.175985 3.026493 3.970693 11 H 2.147978 1.099706 2.163167 2.612280 3.673715 12 H 1.096209 2.187043 3.523360 4.703086 5.621175 13 H 1.097530 2.187500 2.835342 4.323191 4.997378 14 H 1.096685 2.177783 2.838044 4.034519 4.765916 6 7 8 9 10 6 H 0.000000 7 H 1.769000 0.000000 8 H 2.563961 3.085327 0.000000 9 H 3.075924 2.492188 1.753031 0.000000 10 H 2.906838 3.482433 2.391630 3.040398 0.000000 11 H 2.814277 2.473959 3.040677 2.689215 1.753275 12 H 4.998139 4.767167 3.970089 3.672387 2.503874 13 H 4.772734 4.694608 2.905498 2.813260 2.563294 14 H 4.694007 3.986300 3.480409 2.471487 3.085026 11 12 13 14 11 H 0.000000 12 H 2.501881 0.000000 13 H 3.075874 1.769985 0.000000 14 H 2.492281 1.772060 1.768912 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7688589 3.6218023 3.4515559 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1022511636 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001719 0.000973 0.004483 Rot= 1.000000 -0.000081 -0.000017 0.000142 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455684467 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675546 -0.000693260 -0.002869778 2 6 -0.000341602 0.001114407 0.003013058 3 6 -0.001610170 -0.001161708 0.002583853 4 6 0.001241767 0.000771621 -0.002665021 5 1 0.000008714 -0.000036078 -0.000001120 6 1 -0.000000437 -0.000032758 0.000030223 7 1 0.000036973 -0.000006824 0.000002921 8 1 0.000039818 0.000030662 -0.000008170 9 1 -0.000015158 -0.000047401 -0.000052732 10 1 -0.000029673 -0.000012220 -0.000024937 11 1 0.000054306 0.000056735 -0.000037607 12 1 0.000000790 -0.000004382 0.000009799 13 1 -0.000007203 0.000014124 0.000009295 14 1 -0.000053671 0.000007081 0.000010217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013058 RMS 0.000969699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738176 RMS 0.000585811 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.09D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.0363D+00 4.2457D-01 Trust test= 1.01D+00 RLast= 1.42D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00270 0.01326 0.03929 0.04073 Eigenvalues --- 0.04204 0.04813 0.04815 0.04964 0.05266 Eigenvalues --- 0.07315 0.07679 0.08962 0.12381 0.12721 Eigenvalues --- 0.12834 0.13869 0.14536 0.15605 0.16432 Eigenvalues --- 0.18799 0.23378 0.28174 0.28937 0.31103 Eigenvalues --- 0.32989 0.33055 0.33342 0.33440 0.33572 Eigenvalues --- 0.33734 0.34015 0.34113 0.34447 0.34765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.45640736D-07 EMin= 2.61234593D-03 Quartic linear search produced a step of 0.03560. Iteration 1 RMS(Cart)= 0.00162248 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 0.00006 0.00000 0.00012 0.00012 2.89581 R2 2.07154 -0.00001 0.00000 -0.00004 -0.00004 2.07150 R3 2.07403 -0.00001 0.00000 -0.00005 -0.00005 2.07398 R4 2.07243 0.00002 0.00000 0.00008 0.00007 2.07251 R5 2.91275 -0.00009 0.00011 -0.00045 -0.00034 2.91242 R6 2.07530 0.00001 -0.00001 0.00010 0.00008 2.07538 R7 2.07814 0.00001 0.00000 0.00000 0.00000 2.07814 R8 2.89575 0.00002 0.00000 0.00006 0.00006 2.89581 R9 2.07539 0.00001 -0.00001 0.00011 0.00010 2.07549 R10 2.07805 0.00000 0.00000 -0.00002 -0.00002 2.07803 R11 2.07145 0.00002 0.00000 0.00006 0.00006 2.07151 R12 2.07414 -0.00004 0.00001 -0.00015 -0.00014 2.07400 R13 2.07266 -0.00001 0.00000 -0.00003 -0.00003 2.07263 A1 1.94674 0.00000 0.00001 -0.00021 -0.00020 1.94654 A2 1.94598 0.00000 0.00001 -0.00020 -0.00019 1.94579 A3 1.93334 0.00005 -0.00003 0.00064 0.00061 1.93395 A4 1.87755 0.00000 0.00000 0.00003 0.00004 1.87758 A5 1.88181 -0.00003 0.00002 -0.00034 -0.00032 1.88149 A6 1.87530 -0.00001 -0.00001 0.00007 0.00006 1.87536 A7 1.97964 0.00007 0.00001 0.00048 0.00049 1.98013 A8 1.92470 -0.00112 -0.00086 -0.00012 -0.00098 1.92372 A9 1.88963 0.00111 0.00082 -0.00005 0.00078 1.89040 A10 1.91834 0.00004 0.00010 -0.00039 -0.00030 1.91805 A11 1.89943 -0.00006 -0.00002 0.00039 0.00036 1.89979 A12 1.84695 -0.00002 -0.00002 -0.00036 -0.00037 1.84657 A13 1.98041 0.00001 0.00004 0.00004 0.00007 1.98048 A14 1.91822 0.00005 0.00010 -0.00038 -0.00028 1.91794 A15 1.89913 -0.00004 -0.00003 0.00058 0.00055 1.89968 A16 1.92473 -0.00111 -0.00086 -0.00011 -0.00096 1.92376 A17 1.88953 0.00113 0.00081 0.00003 0.00083 1.89036 A18 1.84658 -0.00002 -0.00003 -0.00016 -0.00019 1.84639 A19 1.94688 -0.00005 0.00001 -0.00044 -0.00043 1.94645 A20 1.94612 0.00002 0.00002 -0.00006 -0.00004 1.94608 A21 1.93364 0.00004 -0.00003 0.00054 0.00051 1.93415 A22 1.87734 0.00001 -0.00001 0.00003 0.00002 1.87737 A23 1.88149 -0.00001 0.00001 -0.00015 -0.00014 1.88136 A24 1.87522 -0.00002 -0.00001 0.00009 0.00008 1.87529 D1 -3.12721 0.00051 0.00031 0.00250 0.00280 -3.12441 D2 -0.96711 -0.00025 -0.00023 0.00224 0.00202 -0.96510 D3 1.04602 -0.00025 -0.00024 0.00172 0.00148 1.04749 D4 -1.02778 0.00050 0.00032 0.00226 0.00258 -1.02520 D5 1.13232 -0.00026 -0.00021 0.00201 0.00180 1.13412 D6 -3.13773 -0.00025 -0.00023 0.00149 0.00126 -3.13648 D7 1.05974 0.00052 0.00030 0.00264 0.00293 1.06267 D8 -3.06335 -0.00024 -0.00024 0.00238 0.00215 -3.06120 D9 -1.05022 -0.00023 -0.00025 0.00186 0.00161 -1.04861 D10 -2.63894 -0.00274 0.00000 0.00000 0.00000 -2.63894 D11 1.48018 -0.00133 0.00102 0.00040 0.00143 1.48161 D12 -0.53434 -0.00132 0.00103 0.00047 0.00150 -0.53284 D13 1.48068 -0.00135 0.00105 0.00011 0.00116 1.48184 D14 -0.68338 0.00006 0.00207 0.00051 0.00259 -0.68079 D15 -2.69790 0.00007 0.00207 0.00058 0.00266 -2.69524 D16 -0.53451 -0.00132 0.00103 0.00053 0.00157 -0.53295 D17 -2.69857 0.00009 0.00206 0.00094 0.00299 -2.69558 D18 1.57009 0.00010 0.00206 0.00100 0.00306 1.57315 D19 -3.12637 0.00051 0.00027 0.00169 0.00197 -3.12440 D20 -1.02701 0.00050 0.00029 0.00138 0.00167 -1.02533 D21 1.06069 0.00052 0.00027 0.00181 0.00208 1.06277 D22 -0.96585 -0.00026 -0.00024 0.00114 0.00091 -0.96495 D23 1.13351 -0.00027 -0.00022 0.00083 0.00061 1.13412 D24 -3.06198 -0.00025 -0.00024 0.00126 0.00102 -3.06096 D25 1.04680 -0.00024 -0.00027 0.00091 0.00063 1.04743 D26 -3.13702 -0.00025 -0.00026 0.00060 0.00034 -3.13668 D27 -1.04933 -0.00023 -0.00027 0.00103 0.00075 -1.04858 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005438 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-5.086211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687314 -0.639798 0.470200 2 6 0 0.498043 0.329893 0.523677 3 6 0 1.809316 -0.329598 0.993660 4 6 0 2.759113 0.639694 1.705418 5 1 0 3.687200 0.142286 2.010187 6 1 0 3.032363 1.483036 1.058387 7 1 0 2.289914 1.054569 2.605794 8 1 0 2.316746 -0.801228 0.141401 9 1 0 1.566727 -1.147516 1.687476 10 1 0 0.647341 0.801341 -0.456929 11 1 0 0.244495 1.147801 1.213670 12 1 0 -1.597935 -0.142809 0.116079 13 1 0 -0.486765 -1.483064 -0.202996 14 1 0 -0.896435 -1.054607 1.463681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532394 0.000000 3 C 2.569708 1.541185 0.000000 4 C 3.878237 2.570005 1.532397 0.000000 5 H 4.703147 3.523582 2.186881 1.096195 0.000000 6 H 4.323006 2.835212 2.187618 1.097515 1.769843 7 H 4.036772 2.840980 2.178502 1.096789 1.771840 8 H 3.026309 2.175603 1.098301 2.172117 2.502144 9 H 2.611559 2.163158 1.099645 2.148541 2.502826 10 H 2.172039 1.098244 2.175642 3.026789 3.970108 11 H 2.148610 1.099705 2.163280 2.612144 3.673924 12 H 1.096189 2.186941 3.523408 4.703422 5.621528 13 H 1.097503 2.187399 2.834512 4.322484 4.996191 14 H 1.096723 2.178306 2.840361 4.036351 4.768746 6 7 8 9 10 6 H 0.000000 7 H 1.768978 0.000000 8 H 2.563363 3.085115 0.000000 9 H 3.076303 2.493088 1.752938 0.000000 10 H 2.906754 3.484600 2.390217 3.040030 0.000000 11 H 2.812242 2.475973 3.040182 2.690961 1.753060 12 H 4.997097 4.769462 3.969747 3.673392 2.502204 13 H 4.772116 4.694553 2.905716 2.811282 2.563042 14 H 4.694609 3.988216 3.483843 2.475053 3.084887 11 12 13 14 11 H 0.000000 12 H 2.502984 0.000000 13 H 3.076221 1.769969 0.000000 14 H 2.492956 1.771866 1.768959 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7723824 3.6212291 3.4511236 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0993577171 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000129 -0.000032 0.000356 Rot= 1.000000 0.000000 -0.000008 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455684949 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670675 -0.000662407 -0.002764101 2 6 -0.000427530 0.001169523 0.002849592 3 6 -0.001476216 -0.001177929 0.002475498 4 6 0.001245533 0.000659697 -0.002567373 5 1 0.000006715 -0.000007014 0.000004881 6 1 0.000002324 -0.000007599 -0.000001795 7 1 0.000002874 -0.000004154 -0.000002595 8 1 -0.000005182 0.000000752 0.000006396 9 1 -0.000011992 -0.000000829 0.000001252 10 1 0.000001474 0.000005611 0.000000703 11 1 0.000008902 0.000005390 0.000000346 12 1 -0.000011184 0.000001456 -0.000002840 13 1 -0.000008755 0.000006970 -0.000002072 14 1 0.000002362 0.000010531 0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849592 RMS 0.000931886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655583 RMS 0.000567585 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.82D-07 DEPred=-5.09D-07 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.01D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00265 0.00276 0.01339 0.03920 0.04082 Eigenvalues --- 0.04198 0.04812 0.04815 0.04962 0.05265 Eigenvalues --- 0.07315 0.07702 0.08829 0.12389 0.12720 Eigenvalues --- 0.12835 0.13878 0.14765 0.15635 0.16461 Eigenvalues --- 0.18865 0.23380 0.27972 0.28928 0.31122 Eigenvalues --- 0.32988 0.33059 0.33323 0.33440 0.33567 Eigenvalues --- 0.33733 0.34015 0.34105 0.34440 0.34760 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.55575119D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94509 0.05491 Iteration 1 RMS(Cart)= 0.00020051 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89581 0.00000 -0.00001 0.00001 0.00000 2.89581 R2 2.07150 0.00001 0.00000 0.00002 0.00002 2.07152 R3 2.07398 0.00000 0.00000 -0.00001 -0.00001 2.07397 R4 2.07251 0.00000 0.00000 0.00000 -0.00001 2.07250 R5 2.91242 -0.00001 0.00002 -0.00003 -0.00001 2.91240 R6 2.07538 0.00000 0.00000 0.00001 0.00000 2.07539 R7 2.07814 0.00000 0.00000 0.00001 0.00001 2.07815 R8 2.89581 0.00000 0.00000 0.00000 -0.00001 2.89580 R9 2.07549 -0.00001 -0.00001 -0.00002 -0.00003 2.07546 R10 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 R11 2.07151 0.00001 0.00000 0.00003 0.00002 2.07153 R12 2.07400 0.00000 0.00001 -0.00002 -0.00001 2.07399 R13 2.07263 0.00000 0.00000 -0.00001 -0.00001 2.07263 A1 1.94654 0.00001 0.00001 0.00009 0.00010 1.94664 A2 1.94579 0.00000 0.00001 0.00000 0.00001 1.94580 A3 1.93395 -0.00001 -0.00003 -0.00005 -0.00008 1.93387 A4 1.87758 -0.00001 0.00000 -0.00006 -0.00006 1.87752 A5 1.88149 0.00000 0.00002 -0.00003 -0.00001 1.88148 A6 1.87536 0.00001 0.00000 0.00004 0.00004 1.87540 A7 1.98013 -0.00001 -0.00003 -0.00005 -0.00008 1.98005 A8 1.92372 -0.00105 0.00005 0.00001 0.00007 1.92378 A9 1.89040 0.00108 -0.00004 0.00009 0.00005 1.89045 A10 1.91805 0.00005 0.00002 0.00006 0.00007 1.91812 A11 1.89979 -0.00003 -0.00002 -0.00005 -0.00007 1.89972 A12 1.84657 -0.00001 0.00002 -0.00005 -0.00003 1.84654 A13 1.98048 0.00000 0.00000 0.00000 0.00000 1.98048 A14 1.91794 0.00005 0.00002 0.00002 0.00003 1.91797 A15 1.89968 -0.00003 -0.00003 -0.00008 -0.00011 1.89958 A16 1.92376 -0.00105 0.00005 -0.00005 0.00000 1.92376 A17 1.89036 0.00108 -0.00005 0.00010 0.00005 1.89041 A18 1.84639 -0.00001 0.00001 0.00002 0.00003 1.84642 A19 1.94645 0.00000 0.00002 0.00001 0.00003 1.94648 A20 1.94608 0.00000 0.00000 -0.00002 -0.00001 1.94606 A21 1.93415 0.00000 -0.00003 0.00001 -0.00002 1.93413 A22 1.87737 0.00000 0.00000 0.00001 0.00001 1.87738 A23 1.88136 0.00000 0.00001 -0.00003 -0.00002 1.88134 A24 1.87529 0.00000 0.00000 0.00002 0.00002 1.87531 D1 -3.12441 0.00049 -0.00015 -0.00024 -0.00039 -3.12480 D2 -0.96510 -0.00026 -0.00011 -0.00019 -0.00030 -0.96540 D3 1.04749 -0.00023 -0.00008 -0.00020 -0.00028 1.04721 D4 -1.02520 0.00049 -0.00014 -0.00025 -0.00040 -1.02559 D5 1.13412 -0.00026 -0.00010 -0.00021 -0.00030 1.13381 D6 -3.13648 -0.00023 -0.00007 -0.00022 -0.00028 -3.13676 D7 1.06267 0.00049 -0.00016 -0.00023 -0.00039 1.06228 D8 -3.06120 -0.00026 -0.00012 -0.00018 -0.00030 -3.06150 D9 -1.04861 -0.00023 -0.00009 -0.00019 -0.00028 -1.04889 D10 -2.63894 -0.00266 0.00000 0.00000 0.00000 -2.63894 D11 1.48161 -0.00131 -0.00008 0.00005 -0.00003 1.48159 D12 -0.53284 -0.00131 -0.00008 0.00007 -0.00002 -0.53286 D13 1.48184 -0.00131 -0.00006 -0.00002 -0.00009 1.48176 D14 -0.68079 0.00003 -0.00014 0.00003 -0.00011 -0.68090 D15 -2.69524 0.00003 -0.00015 0.00005 -0.00010 -2.69534 D16 -0.53295 -0.00131 -0.00009 0.00004 -0.00005 -0.53299 D17 -2.69558 0.00003 -0.00016 0.00009 -0.00007 -2.69565 D18 1.57315 0.00004 -0.00017 0.00011 -0.00006 1.57309 D19 -3.12440 0.00049 -0.00011 -0.00011 -0.00022 -3.12462 D20 -1.02533 0.00049 -0.00009 -0.00010 -0.00019 -1.02553 D21 1.06277 0.00049 -0.00011 -0.00008 -0.00020 1.06257 D22 -0.96495 -0.00026 -0.00005 -0.00013 -0.00018 -0.96512 D23 1.13412 -0.00026 -0.00003 -0.00012 -0.00015 1.13397 D24 -3.06096 -0.00026 -0.00006 -0.00010 -0.00016 -3.06112 D25 1.04743 -0.00023 -0.00003 -0.00008 -0.00012 1.04732 D26 -3.13668 -0.00023 -0.00002 -0.00007 -0.00009 -3.13677 D27 -1.04858 -0.00023 -0.00004 -0.00006 -0.00010 -1.04868 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-8.821027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5412 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5285 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4854 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8071 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5777 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8013 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4503 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4532 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.2208 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.312 -DE/DX = 0.0011 ! ! A10 A(3,2,10) 109.896 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.85 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.801 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4732 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8897 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8439 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.2234 -DE/DX = -0.0011 ! ! A17 A(4,3,9) 108.3099 -DE/DX = 0.0011 ! ! A18 A(8,3,9) 105.7906 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5231 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.502 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8185 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5651 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7938 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4464 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.0154 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -55.296 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 60.0169 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.7394 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 64.9801 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) -179.707 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.8865 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -175.3941 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -60.0811 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -151.2002 -DE/DX = -0.0027 ! ! D11 D(1,2,3,8) 84.8902 -DE/DX = -0.0013 ! ! D12 D(1,2,3,9) -30.5296 -DE/DX = -0.0013 ! ! D13 D(10,2,3,4) 84.9033 -DE/DX = -0.0013 ! ! D14 D(10,2,3,8) -39.0064 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -154.4261 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -30.5357 -DE/DX = -0.0013 ! ! D17 D(11,2,3,8) -154.4454 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 90.1349 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.0152 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.7474 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.8922 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -55.2874 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 64.9804 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -175.38 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 60.0134 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.7187 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.0792 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00907526 RMS(Int)= 0.00637115 Iteration 2 RMS(Cart)= 0.00006407 RMS(Int)= 0.00637105 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637105 Iteration 1 RMS(Cart)= 0.00598032 RMS(Int)= 0.00419232 Iteration 2 RMS(Cart)= 0.00393925 RMS(Int)= 0.00464017 Iteration 3 RMS(Cart)= 0.00259409 RMS(Int)= 0.00533376 Iteration 4 RMS(Cart)= 0.00170796 RMS(Int)= 0.00590509 Iteration 5 RMS(Cart)= 0.00112441 RMS(Int)= 0.00631705 Iteration 6 RMS(Cart)= 0.00074018 RMS(Int)= 0.00660072 Iteration 7 RMS(Cart)= 0.00048722 RMS(Int)= 0.00679213 Iteration 8 RMS(Cart)= 0.00032070 RMS(Int)= 0.00691997 Iteration 9 RMS(Cart)= 0.00021109 RMS(Int)= 0.00700487 Iteration 10 RMS(Cart)= 0.00013894 RMS(Int)= 0.00706107 Iteration 11 RMS(Cart)= 0.00009145 RMS(Int)= 0.00709820 Iteration 12 RMS(Cart)= 0.00006019 RMS(Int)= 0.00712269 Iteration 13 RMS(Cart)= 0.00003962 RMS(Int)= 0.00713883 Iteration 14 RMS(Cart)= 0.00002608 RMS(Int)= 0.00714947 Iteration 15 RMS(Cart)= 0.00001716 RMS(Int)= 0.00715647 Iteration 16 RMS(Cart)= 0.00001130 RMS(Int)= 0.00716108 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00716412 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00716612 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716744 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716830 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716887 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684934 -0.635677 0.485420 2 6 0 0.506854 0.327623 0.495858 3 6 0 1.820134 -0.327289 0.966623 4 6 0 2.747626 0.635554 1.715685 5 1 0 3.672863 0.139272 2.030839 6 1 0 3.028023 1.492526 1.089933 7 1 0 2.256619 1.030525 2.613420 8 1 0 2.327958 -0.798275 0.114260 9 1 0 1.580506 -1.144928 1.661801 10 1 0 0.655948 0.798427 -0.485091 11 1 0 0.250093 1.145295 1.184948 12 1 0 -1.600040 -0.139902 0.141244 13 1 0 -0.503470 -1.492541 -0.175958 14 1 0 -0.875371 -1.030610 1.490724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532453 0.000000 3 C 2.569440 1.541179 0.000000 4 C 3.861612 2.569797 1.532449 0.000000 5 H 4.688204 3.523529 2.186970 1.096212 0.000000 6 H 4.322121 2.840109 2.187676 1.097538 1.769864 7 H 3.994664 2.835457 2.178559 1.096822 1.771857 8 H 3.040019 2.174783 1.098288 2.190103 2.522110 9 H 2.602965 2.163460 1.099649 2.129598 2.482602 10 H 2.190093 1.098247 2.174864 3.040568 3.983235 11 H 2.129665 1.099709 2.163608 2.603688 3.666466 12 H 1.096206 2.187083 3.523344 4.688539 5.608209 13 H 1.097527 2.187484 2.839443 4.321658 4.997452 14 H 1.096756 2.178325 2.834624 3.994098 4.727238 6 7 8 9 10 6 H 0.000000 7 H 1.769045 0.000000 8 H 2.586465 3.097644 0.000000 9 H 3.062434 2.468866 1.753207 0.000000 10 H 2.930736 3.495251 2.388366 3.039832 0.000000 11 H 2.801160 2.465736 3.039961 2.691191 1.753301 12 H 4.998380 4.728147 3.982882 3.665794 2.522348 13 H 4.794221 4.665252 2.929712 2.800206 2.586184 14 H 4.665119 3.913832 3.494273 2.464482 3.097444 11 12 13 14 11 H 0.000000 12 H 2.482749 0.000000 13 H 3.062368 1.769947 0.000000 14 H 2.468751 1.771892 1.769044 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3865578 3.6332088 3.4758327 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1489201747 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.77D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002933 0.000246 -0.008172 Rot= 1.000000 -0.000014 0.000003 0.000046 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454975036 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001009930 -0.001492144 -0.005698087 2 6 -0.001291470 0.002149299 0.006470629 3 6 -0.003117529 -0.002153092 0.005800830 4 6 0.002809976 0.001483855 -0.005030328 5 1 0.000054757 0.000004828 -0.000025282 6 1 0.000293426 0.000291560 0.000245999 7 1 -0.000261499 -0.000320183 -0.000280153 8 1 0.001471440 0.001179138 0.000677057 9 1 -0.001070606 -0.001200817 -0.001323397 10 1 -0.001562001 -0.001180422 -0.000414602 11 1 0.001674133 0.001195834 -0.000341325 12 1 -0.000026386 -0.000004916 -0.000052168 13 1 -0.000349565 -0.000271532 0.000019904 14 1 0.000365394 0.000318593 -0.000049077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006470629 RMS 0.002098226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005071846 RMS 0.001224982 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00276 0.01339 0.03898 0.04085 Eigenvalues --- 0.04200 0.04812 0.04815 0.04963 0.05264 Eigenvalues --- 0.07306 0.07697 0.08835 0.12384 0.12719 Eigenvalues --- 0.12832 0.13863 0.14766 0.15635 0.16460 Eigenvalues --- 0.18833 0.23373 0.27969 0.28931 0.31101 Eigenvalues --- 0.32988 0.33058 0.33323 0.33439 0.33567 Eigenvalues --- 0.33733 0.34014 0.34106 0.34440 0.34758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38789636D-04 EMin= 2.64953442D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01534041 RMS(Int)= 0.00023341 Iteration 2 RMS(Cart)= 0.00022037 RMS(Int)= 0.00006978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006978 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000245 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89592 0.00018 0.00000 0.00024 0.00024 2.89615 R2 2.07153 0.00003 0.00000 0.00036 0.00036 2.07189 R3 2.07403 0.00014 0.00000 -0.00026 -0.00026 2.07376 R4 2.07257 -0.00022 0.00000 -0.00008 -0.00008 2.07249 R5 2.91241 0.00046 0.00000 0.00244 0.00244 2.91485 R6 2.07539 -0.00035 0.00000 -0.00019 -0.00019 2.07520 R7 2.07815 0.00028 0.00000 -0.00002 -0.00002 2.07813 R8 2.89591 0.00019 0.00000 0.00005 0.00005 2.89596 R9 2.07546 -0.00035 0.00000 -0.00060 -0.00060 2.07486 R10 2.07804 0.00029 0.00000 0.00002 0.00002 2.07806 R11 2.07154 0.00003 0.00000 0.00041 0.00041 2.07195 R12 2.07405 0.00017 0.00000 -0.00027 -0.00027 2.07377 R13 2.07269 -0.00023 0.00000 -0.00019 -0.00019 2.07250 A1 1.94665 0.00003 0.00000 0.00128 0.00128 1.94793 A2 1.94581 0.00073 0.00000 0.00003 0.00003 1.94583 A3 1.93387 -0.00076 0.00000 -0.00098 -0.00098 1.93289 A4 1.87750 -0.00026 0.00000 -0.00066 -0.00066 1.87683 A5 1.88147 0.00025 0.00000 -0.00028 -0.00028 1.88119 A6 1.87542 0.00001 0.00000 0.00059 0.00059 1.87601 A7 1.97976 0.00033 0.00000 0.00033 0.00020 1.97997 A8 1.94869 -0.00318 0.00000 -0.02499 -0.02494 1.92375 A9 1.86510 0.00299 0.00000 0.02485 0.02487 1.88997 A10 1.91699 0.00109 0.00000 0.00355 0.00340 1.92039 A11 1.90023 -0.00111 0.00000 -0.00082 -0.00097 1.89927 A12 1.84693 -0.00008 0.00000 -0.00194 -0.00177 1.84516 A13 1.98019 0.00034 0.00000 0.00127 0.00114 1.98133 A14 1.91684 0.00110 0.00000 0.00310 0.00296 1.91979 A15 1.90009 -0.00111 0.00000 -0.00109 -0.00126 1.89884 A16 1.94867 -0.00318 0.00000 -0.02573 -0.02568 1.92299 A17 1.86507 0.00298 0.00000 0.02463 0.02465 1.88973 A18 1.84681 -0.00008 0.00000 -0.00119 -0.00102 1.84579 A19 1.94649 0.00002 0.00000 0.00012 0.00012 1.94660 A20 1.94607 0.00078 0.00000 0.00011 0.00011 1.94618 A21 1.93413 -0.00078 0.00000 -0.00032 -0.00032 1.93380 A22 1.87735 -0.00028 0.00000 0.00011 0.00011 1.87746 A23 1.88132 0.00026 0.00000 -0.00026 -0.00026 1.88106 A24 1.87533 0.00000 0.00000 0.00025 0.00025 1.87558 D1 -3.13641 0.00044 0.00000 0.00755 0.00755 -3.12887 D2 -0.95918 -0.00037 0.00000 -0.00749 -0.00739 -0.96657 D3 1.05261 -0.00039 0.00000 -0.00841 -0.00850 1.04411 D4 -1.03722 0.00063 0.00000 0.00760 0.00760 -1.02963 D5 1.14001 -0.00019 0.00000 -0.00744 -0.00734 1.13267 D6 -3.13139 -0.00020 0.00000 -0.00836 -0.00845 -3.13984 D7 1.05068 0.00062 0.00000 0.00771 0.00771 1.05838 D8 -3.05528 -0.00020 0.00000 -0.00733 -0.00723 -3.06251 D9 -1.04349 -0.00022 0.00000 -0.00825 -0.00834 -1.05183 D10 -2.57611 -0.00507 0.00000 0.00000 0.00000 -2.57611 D11 1.51268 -0.00199 0.00000 0.03071 0.03073 1.54341 D12 -0.50190 -0.00186 0.00000 0.03105 0.03104 -0.47087 D13 1.51284 -0.00198 0.00000 0.03009 0.03011 1.54295 D14 -0.68156 0.00111 0.00000 0.06080 0.06084 -0.62071 D15 -2.69614 0.00123 0.00000 0.06114 0.06114 -2.63499 D16 -0.50204 -0.00186 0.00000 0.03091 0.03090 -0.47114 D17 -2.69644 0.00123 0.00000 0.06163 0.06164 -2.63481 D18 1.57216 0.00135 0.00000 0.06197 0.06194 1.63410 D19 -3.13624 0.00044 0.00000 0.00756 0.00756 -3.12868 D20 -1.03717 0.00062 0.00000 0.00786 0.00786 -1.02931 D21 1.05096 0.00062 0.00000 0.00803 0.00803 1.05899 D22 -0.95890 -0.00038 0.00000 -0.00795 -0.00785 -0.96675 D23 1.14017 -0.00019 0.00000 -0.00765 -0.00755 1.13262 D24 -3.05489 -0.00020 0.00000 -0.00748 -0.00738 -3.06227 D25 1.05272 -0.00040 0.00000 -0.00849 -0.00858 1.04413 D26 -3.13139 -0.00021 0.00000 -0.00819 -0.00828 -3.13968 D27 -1.04327 -0.00022 0.00000 -0.00802 -0.00812 -1.05138 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.049484 0.001800 NO RMS Displacement 0.015329 0.001200 NO Predicted change in Energy=-2.240368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687560 -0.634711 0.489099 2 6 0 0.504634 0.328285 0.499663 3 6 0 1.818863 -0.327273 0.971114 4 6 0 2.747548 0.634297 1.720385 5 1 0 3.675814 0.138886 2.028681 6 1 0 3.022458 1.495144 1.097780 7 1 0 2.259861 1.022979 2.622538 8 1 0 2.344443 -0.772089 0.115870 9 1 0 1.576523 -1.164857 1.641173 10 1 0 0.641929 0.773342 -0.494822 11 1 0 0.265509 1.166131 1.170612 12 1 0 -1.601634 -0.141788 0.137555 13 1 0 -0.503195 -1.495510 -0.166109 14 1 0 -0.882383 -1.022835 1.496166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532579 0.000000 3 C 2.570800 1.542473 0.000000 4 C 3.863472 2.571862 1.532475 0.000000 5 H 4.691247 3.525642 2.187240 1.096428 0.000000 6 H 4.320996 2.838792 2.187667 1.097392 1.769995 7 H 3.998348 2.840778 2.178270 1.096719 1.771782 8 H 3.057976 2.177848 1.097971 2.171379 2.502253 9 H 2.595073 2.163670 1.099661 2.148146 2.501386 10 H 2.172154 1.098147 2.178416 3.059430 3.996881 11 H 2.148448 1.099699 2.164015 2.597233 3.663563 12 H 1.096398 2.188254 3.525483 4.692872 5.613074 13 H 1.097389 2.187510 2.837253 4.319985 4.995245 14 H 1.096714 2.177696 2.838348 3.996594 4.733955 6 7 8 9 10 6 H 0.000000 7 H 1.769005 0.000000 8 H 2.562069 3.084284 0.000000 9 H 3.075973 2.493322 1.752290 0.000000 10 H 2.953692 3.521073 2.379045 3.031923 0.000000 11 H 2.777467 2.471037 3.031690 2.715454 1.752040 12 H 4.998381 4.737401 3.996158 3.661724 2.504185 13 H 4.792875 4.664099 2.951592 2.775037 2.562625 14 H 4.663337 3.915069 3.518594 2.467269 3.084447 11 12 13 14 11 H 0.000000 12 H 2.502814 0.000000 13 H 3.076046 1.769560 0.000000 14 H 2.493033 1.771833 1.769284 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3910098 3.6287597 3.4715404 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1053100597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.80D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001704 0.000930 0.004613 Rot= 1.000000 -0.000065 0.000005 0.000144 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455192603 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497533 -0.000594088 -0.002808552 2 6 -0.000491201 0.001558149 0.002866288 3 6 -0.001531157 -0.001449422 0.002520325 4 6 0.001362439 0.000587781 -0.002459221 5 1 -0.000093959 0.000039316 -0.000066707 6 1 0.000021596 0.000056805 -0.000022302 7 1 -0.000024834 0.000038490 0.000026902 8 1 0.000023250 -0.000032325 -0.000085291 9 1 0.000136834 0.000024859 0.000005024 10 1 0.000027261 -0.000100842 -0.000002451 11 1 -0.000104993 -0.000064297 -0.000015271 12 1 0.000140170 0.000066291 0.000029489 13 1 0.000067079 -0.000063299 0.000031863 14 1 -0.000030018 -0.000067420 -0.000020095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866288 RMS 0.000957882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676122 RMS 0.000575443 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.24D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.5004D-01 Trust test= 9.71D-01 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00276 0.01322 0.03920 0.04083 Eigenvalues --- 0.04198 0.04812 0.04814 0.04964 0.05266 Eigenvalues --- 0.07316 0.07717 0.09084 0.12388 0.12720 Eigenvalues --- 0.12834 0.13882 0.14748 0.15744 0.16466 Eigenvalues --- 0.18865 0.23383 0.27950 0.28929 0.31115 Eigenvalues --- 0.32995 0.33064 0.33317 0.33437 0.33568 Eigenvalues --- 0.33732 0.34017 0.34123 0.34438 0.34774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10062470D-06 EMin= 2.65054286D-03 Quartic linear search produced a step of -0.00598. Iteration 1 RMS(Cart)= 0.00194780 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89615 -0.00009 0.00000 -0.00018 -0.00018 2.89598 R2 2.07189 -0.00010 0.00000 -0.00030 -0.00030 2.07159 R3 2.07376 0.00004 0.00000 0.00015 0.00015 2.07392 R4 2.07249 0.00001 0.00000 0.00002 0.00002 2.07251 R5 2.91485 0.00019 -0.00001 0.00060 0.00059 2.91544 R6 2.07520 -0.00004 0.00000 -0.00013 -0.00012 2.07507 R7 2.07813 -0.00004 0.00000 -0.00014 -0.00014 2.07798 R8 2.89596 -0.00001 0.00000 0.00001 0.00001 2.89597 R9 2.07486 0.00009 0.00000 0.00026 0.00027 2.07513 R10 2.07806 -0.00005 0.00000 -0.00015 -0.00015 2.07791 R11 2.07195 -0.00012 0.00000 -0.00035 -0.00035 2.07159 R12 2.07377 0.00007 0.00000 0.00022 0.00022 2.07399 R13 2.07250 0.00005 0.00000 0.00014 0.00014 2.07264 A1 1.94793 -0.00017 -0.00001 -0.00119 -0.00120 1.94673 A2 1.94583 -0.00003 0.00000 -0.00015 -0.00015 1.94568 A3 1.93289 0.00012 0.00001 0.00084 0.00084 1.93373 A4 1.87683 0.00011 0.00000 0.00076 0.00076 1.87760 A5 1.88119 0.00003 0.00000 0.00034 0.00035 1.88153 A6 1.87601 -0.00006 0.00000 -0.00056 -0.00056 1.87545 A7 1.97997 0.00014 0.00000 0.00079 0.00079 1.98076 A8 1.92375 -0.00110 0.00015 -0.00091 -0.00076 1.92299 A9 1.88997 0.00096 -0.00015 -0.00045 -0.00060 1.88937 A10 1.92039 -0.00006 -0.00002 -0.00117 -0.00119 1.91920 A11 1.89927 0.00004 0.00001 0.00108 0.00109 1.90035 A12 1.84516 0.00005 0.00001 0.00071 0.00072 1.84589 A13 1.98133 -0.00003 -0.00001 -0.00017 -0.00018 1.98115 A14 1.91979 0.00001 -0.00002 -0.00059 -0.00061 1.91918 A15 1.89884 0.00010 0.00001 0.00147 0.00148 1.90032 A16 1.92299 -0.00102 0.00015 -0.00015 0.00000 1.92299 A17 1.88973 0.00101 -0.00015 -0.00042 -0.00057 1.88915 A18 1.84579 -0.00002 0.00001 -0.00010 -0.00009 1.84570 A19 1.94660 -0.00003 0.00000 -0.00017 -0.00017 1.94643 A20 1.94618 0.00001 0.00000 0.00010 0.00009 1.94627 A21 1.93380 0.00002 0.00000 0.00009 0.00009 1.93389 A22 1.87746 0.00000 0.00000 -0.00010 -0.00010 1.87736 A23 1.88106 0.00002 0.00000 0.00032 0.00032 1.88139 A24 1.87558 -0.00002 0.00000 -0.00023 -0.00023 1.87535 D1 -3.12887 0.00056 -0.00005 0.00403 0.00399 -3.12488 D2 -0.96657 -0.00026 0.00004 0.00237 0.00241 -0.96416 D3 1.04411 -0.00026 0.00005 0.00248 0.00253 1.04663 D4 -1.02963 0.00056 -0.00005 0.00408 0.00403 -1.02560 D5 1.13267 -0.00026 0.00004 0.00241 0.00246 1.13512 D6 -3.13984 -0.00026 0.00005 0.00252 0.00257 -3.13727 D7 1.05838 0.00055 -0.00005 0.00383 0.00378 1.06217 D8 -3.06251 -0.00027 0.00004 0.00217 0.00221 -3.06030 D9 -1.05183 -0.00027 0.00005 0.00227 0.00232 -1.04950 D10 -2.57611 -0.00268 0.00000 0.00000 0.00000 -2.57611 D11 1.54341 -0.00132 -0.00018 0.00078 0.00059 1.54400 D12 -0.47087 -0.00135 -0.00019 0.00039 0.00021 -0.47066 D13 1.54295 -0.00129 -0.00018 0.00152 0.00134 1.54429 D14 -0.62071 0.00007 -0.00036 0.00230 0.00193 -0.61878 D15 -2.63499 0.00004 -0.00037 0.00191 0.00155 -2.63345 D16 -0.47114 -0.00134 -0.00018 0.00070 0.00052 -0.47062 D17 -2.63481 0.00002 -0.00037 0.00148 0.00111 -2.63370 D18 1.63410 -0.00001 -0.00037 0.00109 0.00072 1.63482 D19 -3.12868 0.00055 -0.00005 0.00156 0.00151 -3.12717 D20 -1.02931 0.00053 -0.00005 0.00137 0.00133 -1.02798 D21 1.05899 0.00053 -0.00005 0.00121 0.00116 1.06015 D22 -0.96675 -0.00025 0.00005 0.00054 0.00058 -0.96617 D23 1.13262 -0.00026 0.00005 0.00035 0.00040 1.13302 D24 -3.06227 -0.00027 0.00004 0.00019 0.00023 -3.06204 D25 1.04413 -0.00026 0.00005 0.00010 0.00015 1.04429 D26 -3.13968 -0.00028 0.00005 -0.00008 -0.00003 -3.13971 D27 -1.05138 -0.00028 0.00005 -0.00025 -0.00020 -1.05158 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007051 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-1.046340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688155 -0.634387 0.489296 2 6 0 0.504390 0.328021 0.500336 3 6 0 1.819248 -0.327503 0.971100 4 6 0 2.747718 0.634177 1.720510 5 1 0 3.676742 0.139390 2.026851 6 1 0 3.021057 1.496223 1.098668 7 1 0 2.260605 1.021417 2.623682 8 1 0 2.344546 -0.771050 0.114842 9 1 0 1.578996 -1.165879 1.640788 10 1 0 0.642062 0.772003 -0.494505 11 1 0 0.264545 1.165953 1.170793 12 1 0 -1.600364 -0.140846 0.134291 13 1 0 -0.502465 -1.496884 -0.163433 14 1 0 -0.886114 -1.020634 1.496487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532486 0.000000 3 C 2.571649 1.542784 0.000000 4 C 3.863983 2.571980 1.532482 0.000000 5 H 4.692028 3.525571 2.186981 1.096241 0.000000 6 H 4.320774 2.838364 2.187829 1.097508 1.769871 7 H 3.999059 2.841424 2.178396 1.096792 1.771898 8 H 3.058785 2.177783 1.098112 2.171493 2.501885 9 H 2.597766 2.164982 1.099580 2.147666 2.500662 10 H 2.171468 1.098081 2.177769 3.059261 3.995838 11 H 2.147860 1.099622 2.165038 2.598292 3.664663 12 H 1.096238 2.187193 3.525455 4.692821 5.613213 13 H 1.097469 2.187378 2.836365 4.319069 4.994047 14 H 1.096727 2.178231 2.841733 3.999165 4.737784 6 7 8 9 10 6 H 0.000000 7 H 1.769009 0.000000 8 H 2.562442 3.084520 0.000000 9 H 3.075747 2.492977 1.752275 0.000000 10 H 2.953356 3.522070 2.377135 3.031948 0.000000 11 H 2.777163 2.473061 3.032065 2.717741 1.752407 12 H 4.996753 4.738671 3.994978 3.664499 2.501429 13 H 4.792369 4.663090 2.951227 2.774393 2.562693 14 H 4.664635 3.916935 3.522556 2.473597 3.084302 11 12 13 14 11 H 0.000000 12 H 2.501988 0.000000 13 H 3.075576 1.769990 0.000000 14 H 2.492240 1.771937 1.768993 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3910409 3.6277626 3.4706624 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0966576555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.80D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000205 0.000107 0.000420 Rot= 1.000000 -0.000028 -0.000036 0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455193586 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627388 -0.000744731 -0.002793357 2 6 -0.000363066 0.001350822 0.002870778 3 6 -0.001547457 -0.001340892 0.002454648 4 6 0.001282548 0.000743136 -0.002533985 5 1 0.000001170 -0.000003417 0.000000037 6 1 0.000001029 -0.000003029 0.000003533 7 1 0.000001022 -0.000001280 -0.000003139 8 1 -0.000005520 0.000002580 -0.000002835 9 1 -0.000011705 -0.000005199 -0.000004526 10 1 0.000001579 0.000003604 -0.000000616 11 1 0.000007867 -0.000007100 0.000001431 12 1 0.000004609 0.000007834 0.000006270 13 1 0.000001853 0.000006951 0.000000673 14 1 -0.000001315 -0.000009280 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870778 RMS 0.000948506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002679118 RMS 0.000572554 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.83D-07 DEPred=-1.05D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 4.0363D+00 3.1432D-02 Trust test= 9.39D-01 RLast= 1.05D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00289 0.01326 0.03916 0.04081 Eigenvalues --- 0.04191 0.04812 0.04815 0.04951 0.05256 Eigenvalues --- 0.07310 0.07776 0.09225 0.12374 0.12720 Eigenvalues --- 0.12832 0.13839 0.14712 0.15665 0.16427 Eigenvalues --- 0.18960 0.23376 0.28218 0.28924 0.31149 Eigenvalues --- 0.32957 0.33066 0.33330 0.33440 0.33563 Eigenvalues --- 0.33729 0.33991 0.34036 0.34508 0.34685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.68772455D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94160 0.05840 Iteration 1 RMS(Cart)= 0.00034302 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89598 0.00000 0.00001 -0.00001 0.00000 2.89598 R2 2.07159 0.00000 0.00002 -0.00003 -0.00001 2.07158 R3 2.07392 0.00000 -0.00001 0.00000 -0.00001 2.07390 R4 2.07251 0.00001 0.00000 0.00002 0.00002 2.07253 R5 2.91544 -0.00002 -0.00003 0.00001 -0.00002 2.91542 R6 2.07507 0.00000 0.00001 -0.00001 0.00000 2.07507 R7 2.07798 -0.00001 0.00001 -0.00003 -0.00002 2.07796 R8 2.89597 0.00001 0.00000 0.00001 0.00001 2.89598 R9 2.07513 0.00000 -0.00002 0.00001 -0.00001 2.07512 R10 2.07791 0.00000 0.00001 0.00000 0.00001 2.07791 R11 2.07159 0.00000 0.00002 -0.00002 0.00000 2.07159 R12 2.07399 0.00000 -0.00001 0.00001 0.00000 2.07399 R13 2.07264 0.00000 -0.00001 0.00000 -0.00001 2.07263 A1 1.94673 -0.00001 0.00007 -0.00007 0.00000 1.94673 A2 1.94568 0.00000 0.00001 -0.00004 -0.00003 1.94565 A3 1.93373 0.00001 -0.00005 0.00007 0.00002 1.93375 A4 1.87760 0.00001 -0.00004 0.00010 0.00006 1.87765 A5 1.88153 0.00000 -0.00002 0.00002 0.00000 1.88153 A6 1.87545 0.00000 0.00003 -0.00008 -0.00004 1.87541 A7 1.98076 -0.00002 -0.00005 -0.00007 -0.00011 1.98064 A8 1.92299 -0.00106 0.00004 -0.00002 0.00003 1.92302 A9 1.88937 0.00109 0.00004 0.00001 0.00004 1.88941 A10 1.91920 0.00006 0.00007 0.00000 0.00007 1.91926 A11 1.90035 -0.00003 -0.00006 0.00001 -0.00005 1.90030 A12 1.84589 -0.00001 -0.00004 0.00009 0.00004 1.84593 A13 1.98115 0.00000 0.00001 -0.00003 -0.00002 1.98113 A14 1.91918 0.00005 0.00004 -0.00004 0.00000 1.91918 A15 1.90032 -0.00003 -0.00009 -0.00001 -0.00009 1.90022 A16 1.92299 -0.00106 0.00000 0.00003 0.00003 1.92303 A17 1.88915 0.00109 0.00003 0.00003 0.00007 1.88922 A18 1.84570 -0.00001 0.00001 0.00002 0.00003 1.84573 A19 1.94643 0.00000 0.00001 0.00003 0.00004 1.94647 A20 1.94627 0.00000 -0.00001 -0.00004 -0.00004 1.94623 A21 1.93389 0.00000 -0.00001 0.00002 0.00002 1.93391 A22 1.87736 0.00000 0.00001 -0.00002 -0.00001 1.87735 A23 1.88139 0.00000 -0.00002 0.00005 0.00003 1.88142 A24 1.87535 0.00000 0.00001 -0.00004 -0.00003 1.87532 D1 -3.12488 0.00049 -0.00023 -0.00047 -0.00070 -3.12559 D2 -0.96416 -0.00026 -0.00014 -0.00054 -0.00068 -0.96484 D3 1.04663 -0.00023 -0.00015 -0.00044 -0.00059 1.04604 D4 -1.02560 0.00049 -0.00024 -0.00042 -0.00065 -1.02625 D5 1.13512 -0.00026 -0.00014 -0.00049 -0.00063 1.13449 D6 -3.13727 -0.00023 -0.00015 -0.00039 -0.00054 -3.13781 D7 1.06217 0.00049 -0.00022 -0.00050 -0.00072 1.06145 D8 -3.06030 -0.00026 -0.00013 -0.00057 -0.00070 -3.06099 D9 -1.04950 -0.00023 -0.00014 -0.00047 -0.00061 -1.05011 D10 -2.57611 -0.00268 0.00000 0.00000 0.00000 -2.57611 D11 1.54400 -0.00132 -0.00003 0.00001 -0.00002 1.54398 D12 -0.47066 -0.00132 -0.00001 0.00001 0.00000 -0.47066 D13 1.54429 -0.00132 -0.00008 0.00007 0.00000 1.54429 D14 -0.61878 0.00003 -0.00011 0.00009 -0.00003 -0.61881 D15 -2.63345 0.00004 -0.00009 0.00009 0.00000 -2.63345 D16 -0.47062 -0.00132 -0.00003 -0.00003 -0.00006 -0.47069 D17 -2.63370 0.00003 -0.00006 -0.00002 -0.00009 -2.63378 D18 1.63482 0.00004 -0.00004 -0.00002 -0.00006 1.63476 D19 -3.12717 0.00049 -0.00009 -0.00027 -0.00036 -3.12753 D20 -1.02798 0.00049 -0.00008 -0.00030 -0.00038 -1.02836 D21 1.06015 0.00049 -0.00007 -0.00037 -0.00044 1.05971 D22 -0.96617 -0.00026 -0.00003 -0.00032 -0.00035 -0.96652 D23 1.13302 -0.00026 -0.00002 -0.00035 -0.00038 1.13264 D24 -3.06204 -0.00027 -0.00001 -0.00042 -0.00043 -3.06247 D25 1.04429 -0.00023 -0.00001 -0.00026 -0.00027 1.04402 D26 -3.13971 -0.00023 0.00000 -0.00029 -0.00029 -3.14000 D27 -1.05158 -0.00024 0.00001 -0.00036 -0.00035 -1.05193 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.618876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5392 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4793 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.7945 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5784 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8039 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4555 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4889 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.1791 -DE/DX = -0.0011 ! ! A9 A(1,2,11) 108.2529 -DE/DX = 0.0011 ! ! A10 A(3,2,10) 109.9619 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.8822 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7615 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5116 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.9611 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8802 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.1795 -DE/DX = -0.0011 ! ! A17 A(4,3,9) 108.2406 -DE/DX = 0.0011 ! ! A18 A(8,3,9) 105.7508 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5223 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5133 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8039 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5648 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7955 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4495 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.0425 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -55.2424 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 59.9677 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.7624 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 65.0378 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) -179.7522 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.8576 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -175.3423 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -60.1322 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -147.6001 -DE/DX = -0.0027 ! ! D11 D(1,2,3,8) 88.4649 -DE/DX = -0.0013 ! ! D12 D(1,2,3,9) -26.9669 -DE/DX = -0.0013 ! ! D13 D(10,2,3,4) 88.4814 -DE/DX = -0.0013 ! ! D14 D(10,2,3,8) -35.4535 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -150.8853 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -26.9648 -DE/DX = -0.0013 ! ! D17 D(11,2,3,8) -150.8997 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 93.6685 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1735 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.899 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.7421 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -55.3575 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 64.9171 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -175.4418 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 59.8332 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -179.8923 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.2512 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00909642 RMS(Int)= 0.00637073 Iteration 2 RMS(Cart)= 0.00006359 RMS(Int)= 0.00637063 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637063 Iteration 1 RMS(Cart)= 0.00599433 RMS(Int)= 0.00419153 Iteration 2 RMS(Cart)= 0.00394833 RMS(Int)= 0.00463935 Iteration 3 RMS(Cart)= 0.00259988 RMS(Int)= 0.00533277 Iteration 4 RMS(Cart)= 0.00171163 RMS(Int)= 0.00590388 Iteration 5 RMS(Cart)= 0.00112671 RMS(Int)= 0.00631563 Iteration 6 RMS(Cart)= 0.00074161 RMS(Int)= 0.00659910 Iteration 7 RMS(Cart)= 0.00048811 RMS(Int)= 0.00679036 Iteration 8 RMS(Cart)= 0.00032125 RMS(Int)= 0.00691809 Iteration 9 RMS(Cart)= 0.00021143 RMS(Int)= 0.00700291 Iteration 10 RMS(Cart)= 0.00013915 RMS(Int)= 0.00705904 Iteration 11 RMS(Cart)= 0.00009158 RMS(Int)= 0.00709612 Iteration 12 RMS(Cart)= 0.00006027 RMS(Int)= 0.00712057 Iteration 13 RMS(Cart)= 0.00003966 RMS(Int)= 0.00713669 Iteration 14 RMS(Cart)= 0.00002610 RMS(Int)= 0.00714731 Iteration 15 RMS(Cart)= 0.00001718 RMS(Int)= 0.00715430 Iteration 16 RMS(Cart)= 0.00001131 RMS(Int)= 0.00715891 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00716194 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00716393 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716524 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716611 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716668 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684981 -0.629801 0.504676 2 6 0 0.512990 0.325465 0.472720 3 6 0 1.830080 -0.324891 0.944374 4 6 0 2.735522 0.629572 1.730420 5 1 0 3.661666 0.135946 2.047192 6 1 0 3.015307 1.504742 1.130101 7 1 0 2.226775 0.996847 2.630034 8 1 0 2.355850 -0.767666 0.088010 9 1 0 1.593159 -1.163011 1.615575 10 1 0 0.650375 0.768578 -0.522548 11 1 0 0.269527 1.163173 1.142134 12 1 0 -1.601690 -0.137423 0.159800 13 1 0 -0.517958 -1.505349 -0.135639 14 1 0 -0.863810 -0.996184 1.522858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532543 0.000000 3 C 2.571348 1.542772 0.000000 4 C 3.845557 2.571758 1.532545 0.000000 5 H 4.675367 3.525484 2.187072 1.096245 0.000000 6 H 4.317356 2.843314 2.187879 1.097536 1.769870 7 H 3.954928 2.835810 2.178487 1.096823 1.771939 8 H 3.072339 2.176940 1.098109 2.189505 2.521916 9 H 2.590044 2.165281 1.099585 2.128741 2.480384 10 H 2.189481 1.098082 2.176979 3.072951 4.008947 11 H 2.128895 1.099611 2.165356 2.590742 3.657996 12 H 1.096235 2.187248 3.525301 4.676167 5.598204 13 H 1.097490 2.187427 2.841336 4.315692 4.992780 14 H 1.096773 2.178330 2.835899 3.954916 4.694313 6 7 8 9 10 6 H 0.000000 7 H 1.769051 0.000000 8 H 2.585474 3.097104 0.000000 9 H 3.061878 2.468924 1.752555 0.000000 10 H 2.977598 3.532127 2.375178 3.031740 0.000000 11 H 2.766970 2.464210 3.031841 2.717955 1.752688 12 H 4.995483 4.695292 4.008052 3.657618 2.521554 13 H 4.811103 4.630712 2.975393 2.764192 2.585623 14 H 4.632110 3.840537 3.532311 2.464371 3.096906 11 12 13 14 11 H 0.000000 12 H 2.481528 0.000000 13 H 3.061674 1.770023 0.000000 14 H 2.468243 1.771966 1.769033 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9815591 3.6409835 3.4982765 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1515260787 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.80D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002908 0.000282 -0.008091 Rot= 1.000000 -0.000015 0.000004 0.000053 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454481112 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924223 -0.001665700 -0.005690630 2 6 -0.001160833 0.002418494 0.006467555 3 6 -0.003208006 -0.002427746 0.005717063 4 6 0.002877620 0.001675179 -0.004944882 5 1 0.000050454 0.000003154 -0.000016408 6 1 0.000268956 0.000279586 0.000253417 7 1 -0.000260456 -0.000320334 -0.000290368 8 1 0.001453730 0.001202395 0.000727177 9 1 -0.001039068 -0.001199272 -0.001388041 10 1 -0.001574924 -0.001190127 -0.000358536 11 1 0.001676886 0.001184099 -0.000403909 12 1 -0.000029567 -0.000003782 -0.000042956 13 1 -0.000344430 -0.000262883 0.000030104 14 1 0.000365415 0.000306936 -0.000059587 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467555 RMS 0.002111627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005075968 RMS 0.001226225 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00289 0.01327 0.03894 0.04084 Eigenvalues --- 0.04194 0.04812 0.04815 0.04951 0.05255 Eigenvalues --- 0.07301 0.07774 0.09228 0.12369 0.12719 Eigenvalues --- 0.12830 0.13827 0.14712 0.15664 0.16425 Eigenvalues --- 0.18932 0.23368 0.28214 0.28927 0.31127 Eigenvalues --- 0.32957 0.33065 0.33331 0.33439 0.33563 Eigenvalues --- 0.33729 0.33990 0.34037 0.34507 0.34684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35514577D-04 EMin= 2.65415959D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01566408 RMS(Int)= 0.00023435 Iteration 2 RMS(Cart)= 0.00022146 RMS(Int)= 0.00006923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006923 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89609 0.00018 0.00000 0.00009 0.00009 2.89618 R2 2.07158 0.00003 0.00000 0.00006 0.00006 2.07164 R3 2.07396 0.00014 0.00000 -0.00014 -0.00014 2.07381 R4 2.07260 -0.00021 0.00000 -0.00003 -0.00003 2.07257 R5 2.91542 0.00046 0.00000 0.00297 0.00297 2.91839 R6 2.07507 -0.00035 0.00000 -0.00031 -0.00031 2.07476 R7 2.07796 0.00028 0.00000 -0.00014 -0.00014 2.07782 R8 2.89609 0.00019 0.00000 0.00013 0.00013 2.89622 R9 2.07512 -0.00036 0.00000 -0.00035 -0.00035 2.07478 R10 2.07791 0.00029 0.00000 -0.00010 -0.00010 2.07782 R11 2.07160 0.00003 0.00000 0.00005 0.00005 2.07165 R12 2.07404 0.00016 0.00000 -0.00008 -0.00008 2.07396 R13 2.07270 -0.00023 0.00000 -0.00008 -0.00008 2.07262 A1 1.94674 0.00003 0.00000 0.00005 0.00005 1.94679 A2 1.94566 0.00073 0.00000 -0.00006 -0.00006 1.94560 A3 1.93375 -0.00076 0.00000 -0.00023 -0.00023 1.93352 A4 1.87763 -0.00026 0.00000 0.00021 0.00021 1.87784 A5 1.88152 0.00025 0.00000 0.00001 0.00001 1.88153 A6 1.87543 0.00001 0.00000 0.00003 0.00003 1.87546 A7 1.98035 0.00034 0.00000 0.00108 0.00095 1.98130 A8 1.94790 -0.00318 0.00000 -0.02535 -0.02531 1.92260 A9 1.86408 0.00299 0.00000 0.02383 0.02384 1.88792 A10 1.91813 0.00109 0.00000 0.00258 0.00244 1.92057 A11 1.90081 -0.00111 0.00000 0.00008 -0.00008 1.90072 A12 1.84632 -0.00008 0.00000 -0.00117 -0.00100 1.84532 A13 1.98084 0.00032 0.00000 0.00095 0.00081 1.98165 A14 1.91805 0.00111 0.00000 0.00276 0.00261 1.92066 A15 1.90073 -0.00111 0.00000 0.00018 0.00002 1.90075 A16 1.94790 -0.00318 0.00000 -0.02539 -0.02534 1.92256 A17 1.86390 0.00300 0.00000 0.02383 0.02385 1.88774 A18 1.84612 -0.00009 0.00000 -0.00128 -0.00112 1.84500 A19 1.94648 0.00002 0.00000 0.00001 0.00001 1.94649 A20 1.94624 0.00075 0.00000 0.00002 0.00002 1.94625 A21 1.93391 -0.00078 0.00000 -0.00032 -0.00032 1.93359 A22 1.87732 -0.00027 0.00000 0.00011 0.00011 1.87743 A23 1.88141 0.00027 0.00000 0.00012 0.00012 1.88153 A24 1.87534 0.00001 0.00000 0.00007 0.00007 1.87541 D1 -3.13721 0.00044 0.00000 0.01011 0.01011 -3.12710 D2 -0.95862 -0.00038 0.00000 -0.00596 -0.00586 -0.96448 D3 1.05144 -0.00040 0.00000 -0.00673 -0.00683 1.04462 D4 -1.03790 0.00064 0.00000 0.01037 0.01037 -1.02753 D5 1.14069 -0.00019 0.00000 -0.00570 -0.00560 1.13509 D6 -3.13243 -0.00020 0.00000 -0.00647 -0.00656 -3.13900 D7 1.04983 0.00062 0.00000 0.01022 0.01022 1.06005 D8 -3.05476 -0.00020 0.00000 -0.00585 -0.00575 -3.06051 D9 -1.04470 -0.00022 0.00000 -0.00662 -0.00671 -1.05142 D10 -2.51328 -0.00508 0.00000 0.00000 0.00000 -2.51328 D11 1.57506 -0.00198 0.00000 0.03082 0.03084 1.60590 D12 -0.43971 -0.00186 0.00000 0.03073 0.03072 -0.40899 D13 1.57537 -0.00198 0.00000 0.03079 0.03081 1.60618 D14 -0.61947 0.00111 0.00000 0.06161 0.06165 -0.55782 D15 -2.63425 0.00124 0.00000 0.06153 0.06154 -2.57271 D16 -0.43974 -0.00186 0.00000 0.03073 0.03072 -0.40902 D17 -2.63458 0.00124 0.00000 0.06155 0.06155 -2.57302 D18 1.63383 0.00136 0.00000 0.06146 0.06144 1.69527 D19 -3.13916 0.00044 0.00000 0.00836 0.00836 -3.13080 D20 -1.04002 0.00063 0.00000 0.00853 0.00853 -1.03149 D21 1.04809 0.00062 0.00000 0.00842 0.00841 1.05651 D22 -0.96029 -0.00038 0.00000 -0.00763 -0.00753 -0.96783 D23 1.13885 -0.00019 0.00000 -0.00746 -0.00737 1.13148 D24 -3.05623 -0.00020 0.00000 -0.00758 -0.00748 -3.06371 D25 1.04942 -0.00040 0.00000 -0.00855 -0.00864 1.04078 D26 -3.13462 -0.00021 0.00000 -0.00838 -0.00847 3.14009 D27 -1.04652 -0.00022 0.00000 -0.00849 -0.00859 -1.05510 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.050537 0.001800 NO RMS Displacement 0.015650 0.001200 NO Predicted change in Energy=-2.225207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688123 -0.628427 0.508362 2 6 0 0.510700 0.325868 0.477013 3 6 0 1.829230 -0.325240 0.948758 4 6 0 2.735632 0.628156 1.735130 5 1 0 3.665339 0.136150 2.043977 6 1 0 3.008748 1.507740 1.138279 7 1 0 2.230347 0.988287 2.639522 8 1 0 2.372094 -0.740923 0.089722 9 1 0 1.591908 -1.183029 1.594398 10 1 0 0.636389 0.742451 -0.530996 11 1 0 0.283894 1.182809 1.127541 12 1 0 -1.602330 -0.138088 0.153969 13 1 0 -0.517425 -1.508849 -0.124122 14 1 0 -0.873593 -0.986905 1.528152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532592 0.000000 3 C 2.573507 1.544347 0.000000 4 C 3.847864 2.573821 1.532614 0.000000 5 H 4.679244 3.527480 2.187162 1.096272 0.000000 6 H 4.315885 2.841538 2.187920 1.097494 1.769932 7 H 3.958923 2.841202 2.178286 1.096783 1.772008 8 H 3.090768 2.180097 1.097924 2.171152 2.502170 9 H 2.585652 2.166640 1.099534 2.146695 2.498294 10 H 2.171153 1.097916 2.180024 3.091150 4.021520 11 H 2.146806 1.099534 2.166619 2.586082 3.656435 12 H 1.096267 2.187352 3.527368 4.680290 5.603184 13 H 1.097414 2.187371 2.838802 4.313466 4.990210 14 H 1.096757 2.178196 2.842315 3.959516 4.704172 6 7 8 9 10 6 H 0.000000 7 H 1.769032 0.000000 8 H 2.561500 3.084111 0.000000 9 H 3.075015 2.492890 1.751628 0.000000 10 H 3.000038 3.557151 2.366085 3.022877 0.000000 11 H 2.744180 2.472369 3.022978 2.743364 1.751831 12 H 4.993962 4.704903 4.020396 3.656486 2.501278 13 H 4.809092 4.628571 2.997460 2.740211 2.562262 14 H 4.631180 3.843302 3.558663 2.474176 3.083960 11 12 13 14 11 H 0.000000 12 H 2.500091 0.000000 13 H 3.074703 1.770123 0.000000 14 H 2.491571 1.771984 1.768980 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9862052 3.6356488 3.4931286 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0999873827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.83D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001785 0.001041 0.004828 Rot= 1.000000 -0.000086 -0.000020 0.000178 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454705656 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590102 -0.000830510 -0.002792641 2 6 -0.000315217 0.001529221 0.002953181 3 6 -0.001619945 -0.001532070 0.002487618 4 6 0.001305842 0.000833744 -0.002519171 5 1 -0.000004490 -0.000004053 0.000003299 6 1 -0.000001919 0.000000291 0.000006332 7 1 -0.000000319 -0.000000500 0.000004092 8 1 0.000025776 0.000066783 -0.000013462 9 1 -0.000012603 -0.000033363 -0.000060858 10 1 -0.000014398 -0.000043952 -0.000018478 11 1 0.000038105 0.000024007 -0.000038279 12 1 0.000005563 0.000003242 0.000003091 13 1 0.000004374 0.000002064 -0.000009732 14 1 -0.000000870 -0.000014904 -0.000004994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953181 RMS 0.000974912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700298 RMS 0.000577136 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.23D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.5033D-01 Trust test= 1.01D+00 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00288 0.01308 0.03915 0.04083 Eigenvalues --- 0.04191 0.04812 0.04815 0.04952 0.05257 Eigenvalues --- 0.07312 0.07775 0.09220 0.12375 0.12720 Eigenvalues --- 0.12832 0.13838 0.14712 0.15690 0.16428 Eigenvalues --- 0.18961 0.23379 0.28220 0.28924 0.31154 Eigenvalues --- 0.32958 0.33069 0.33330 0.33440 0.33563 Eigenvalues --- 0.33729 0.33993 0.34036 0.34509 0.34685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28548738D-07 EMin= 2.65341436D-03 Quartic linear search produced a step of 0.03494. Iteration 1 RMS(Cart)= 0.00072680 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000255 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89618 0.00000 0.00000 -0.00001 0.00000 2.89618 R2 2.07164 0.00000 0.00000 -0.00002 -0.00002 2.07163 R3 2.07381 0.00000 -0.00001 -0.00001 -0.00001 2.07380 R4 2.07257 0.00001 0.00000 0.00004 0.00004 2.07261 R5 2.91839 -0.00001 0.00010 -0.00002 0.00008 2.91847 R6 2.07476 0.00000 -0.00001 0.00004 0.00003 2.07479 R7 2.07782 -0.00001 -0.00001 -0.00009 -0.00009 2.07772 R8 2.89622 0.00000 0.00000 -0.00003 -0.00003 2.89620 R9 2.07478 0.00000 -0.00001 0.00003 0.00002 2.07480 R10 2.07782 -0.00001 0.00000 -0.00007 -0.00007 2.07775 R11 2.07165 0.00000 0.00000 -0.00001 -0.00001 2.07165 R12 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07395 R13 2.07262 0.00000 0.00000 0.00001 0.00001 2.07263 A1 1.94679 -0.00001 0.00000 -0.00001 -0.00001 1.94678 A2 1.94560 0.00000 0.00000 -0.00021 -0.00021 1.94538 A3 1.93352 0.00001 -0.00001 0.00024 0.00023 1.93375 A4 1.87784 0.00000 0.00001 0.00006 0.00007 1.87790 A5 1.88153 0.00000 0.00000 -0.00003 -0.00003 1.88150 A6 1.87546 0.00000 0.00000 -0.00005 -0.00005 1.87542 A7 1.98130 -0.00001 0.00003 -0.00013 -0.00010 1.98120 A8 1.92260 -0.00108 -0.00088 0.00003 -0.00085 1.92174 A9 1.88792 0.00111 0.00083 0.00007 0.00091 1.88882 A10 1.92057 0.00005 0.00009 -0.00045 -0.00037 1.92020 A11 1.90072 -0.00003 0.00000 0.00044 0.00043 1.90116 A12 1.84532 -0.00001 -0.00004 0.00006 0.00003 1.84535 A13 1.98165 -0.00001 0.00003 -0.00010 -0.00008 1.98158 A14 1.92066 0.00005 0.00009 -0.00052 -0.00044 1.92022 A15 1.90075 -0.00003 0.00000 0.00038 0.00038 1.90113 A16 1.92256 -0.00108 -0.00089 0.00000 -0.00088 1.92168 A17 1.88774 0.00112 0.00083 0.00014 0.00098 1.88872 A18 1.84500 -0.00001 -0.00004 0.00014 0.00010 1.84511 A19 1.94649 0.00000 0.00000 -0.00001 -0.00001 1.94648 A20 1.94625 -0.00001 0.00000 -0.00025 -0.00025 1.94601 A21 1.93359 0.00001 -0.00001 0.00027 0.00025 1.93384 A22 1.87743 0.00000 0.00000 0.00002 0.00002 1.87746 A23 1.88153 0.00000 0.00000 -0.00001 0.00000 1.88153 A24 1.87541 0.00000 0.00000 -0.00002 -0.00002 1.87539 D1 -3.12710 0.00050 0.00035 -0.00055 -0.00020 -3.12730 D2 -0.96448 -0.00027 -0.00020 -0.00121 -0.00142 -0.96589 D3 1.04462 -0.00024 -0.00024 -0.00108 -0.00132 1.04329 D4 -1.02753 0.00050 0.00036 -0.00063 -0.00027 -1.02779 D5 1.13509 -0.00027 -0.00020 -0.00129 -0.00148 1.13361 D6 -3.13900 -0.00024 -0.00023 -0.00116 -0.00139 -3.14039 D7 1.06005 0.00050 0.00036 -0.00066 -0.00031 1.05974 D8 -3.06051 -0.00027 -0.00020 -0.00133 -0.00152 -3.06204 D9 -1.05142 -0.00024 -0.00023 -0.00119 -0.00143 -1.05285 D10 -2.51328 -0.00270 0.00000 0.00000 0.00000 -2.51328 D11 1.60590 -0.00131 0.00108 0.00048 0.00156 1.60746 D12 -0.40899 -0.00131 0.00107 0.00039 0.00146 -0.40753 D13 1.60618 -0.00132 0.00108 0.00040 0.00148 1.60766 D14 -0.55782 0.00007 0.00215 0.00088 0.00303 -0.55479 D15 -2.57271 0.00008 0.00215 0.00079 0.00294 -2.56978 D16 -0.40902 -0.00131 0.00107 0.00032 0.00140 -0.40762 D17 -2.57302 0.00007 0.00215 0.00080 0.00295 -2.57007 D18 1.69527 0.00008 0.00215 0.00071 0.00285 1.69812 D19 -3.13080 0.00050 0.00029 -0.00045 -0.00016 -3.13095 D20 -1.03149 0.00050 0.00030 -0.00060 -0.00031 -1.03180 D21 1.05651 0.00050 0.00029 -0.00061 -0.00032 1.05618 D22 -0.96783 -0.00027 -0.00026 -0.00121 -0.00147 -0.96930 D23 1.13148 -0.00027 -0.00026 -0.00137 -0.00162 1.12986 D24 -3.06371 -0.00027 -0.00026 -0.00138 -0.00163 -3.06534 D25 1.04078 -0.00024 -0.00030 -0.00097 -0.00127 1.03950 D26 3.14009 -0.00024 -0.00030 -0.00112 -0.00142 3.13866 D27 -1.05510 -0.00024 -0.00030 -0.00113 -0.00144 -1.05654 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-3.530298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688196 -0.628355 0.508646 2 6 0 0.510620 0.325946 0.477276 3 6 0 1.829123 -0.325306 0.949036 4 6 0 2.735513 0.628069 1.735418 5 1 0 3.665122 0.135988 2.044432 6 1 0 3.008777 1.507387 1.138256 7 1 0 2.230310 0.988630 2.639693 8 1 0 2.372376 -0.739474 0.089499 9 1 0 1.592114 -1.184043 1.593468 10 1 0 0.636305 0.741089 -0.531342 11 1 0 0.284242 1.183810 1.126651 12 1 0 -1.602439 -0.137957 0.154458 13 1 0 -0.517404 -1.508559 -0.124108 14 1 0 -0.873653 -0.987224 1.528321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532590 0.000000 3 C 2.573456 1.544388 0.000000 4 C 3.847773 2.573781 1.532601 0.000000 5 H 4.679128 3.527456 2.187140 1.096269 0.000000 6 H 4.315717 2.841388 2.187727 1.097486 1.769938 7 H 3.958999 2.841219 2.178462 1.096789 1.772010 8 H 3.091138 2.179823 1.097936 2.170505 2.501877 9 H 2.585622 2.166929 1.099498 2.147384 2.498642 10 H 2.170543 1.097931 2.179800 3.091545 4.021752 11 H 2.147442 1.099484 2.166941 2.586151 3.656583 12 H 1.096258 2.187335 3.527332 4.680178 5.603058 13 H 1.097409 2.187213 2.838646 4.313292 4.990053 14 H 1.096777 2.178376 2.842306 3.959564 4.704090 6 7 8 9 10 6 H 0.000000 7 H 1.769020 0.000000 8 H 2.559938 3.083831 0.000000 9 H 3.075377 2.494471 1.751677 0.000000 10 H 3.000565 3.557750 2.364625 3.022337 0.000000 11 H 2.743706 2.472765 3.022418 2.745027 1.751825 12 H 4.993829 4.704843 4.020597 3.656531 2.501004 13 H 4.808684 4.628658 2.997990 2.739607 2.560820 14 H 4.631252 3.843661 3.559255 2.474468 3.083707 11 12 13 14 11 H 0.000000 12 H 2.500359 0.000000 13 H 3.075042 1.770156 0.000000 14 H 2.493080 1.771972 1.768962 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9846167 3.6357442 3.4932153 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1000415816 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.83D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000100 0.000050 0.000303 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454706009 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572407 -0.000804972 -0.002706637 2 6 -0.000294632 0.001446254 0.002802848 3 6 -0.001550545 -0.001449633 0.002349680 4 6 0.001274566 0.000804307 -0.002446762 5 1 -0.000000023 -0.000001102 0.000003607 6 1 -0.000003003 0.000002492 0.000009148 7 1 -0.000003239 -0.000007596 0.000006563 8 1 0.000001320 0.000006656 -0.000001484 9 1 -0.000000161 -0.000000697 -0.000006486 10 1 0.000000366 0.000007913 0.000004786 11 1 -0.000001269 -0.000002452 0.000006422 12 1 -0.000000511 0.000000208 -0.000004630 13 1 0.000002326 0.000003548 -0.000009577 14 1 0.000002397 -0.000004928 -0.000007478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802848 RMS 0.000933775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615666 RMS 0.000558895 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.52D-07 DEPred=-3.53D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 8.57D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00266 0.00290 0.01301 0.03916 0.04081 Eigenvalues --- 0.04190 0.04812 0.04815 0.04951 0.05257 Eigenvalues --- 0.07312 0.07771 0.09201 0.12374 0.12720 Eigenvalues --- 0.12833 0.13840 0.14720 0.15689 0.16429 Eigenvalues --- 0.18963 0.23375 0.28238 0.28924 0.31156 Eigenvalues --- 0.32960 0.33069 0.33329 0.33440 0.33563 Eigenvalues --- 0.33729 0.33995 0.34038 0.34510 0.34685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.32344333D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98672 0.01328 Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89618 0.00000 0.00000 -0.00001 -0.00001 2.89617 R2 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R3 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R4 2.07261 0.00000 0.00000 0.00000 0.00000 2.07260 R5 2.91847 0.00000 0.00000 0.00002 0.00002 2.91849 R6 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R7 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R8 2.89620 0.00000 0.00000 0.00000 0.00000 2.89619 R9 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R10 2.07775 0.00000 0.00000 -0.00001 0.00000 2.07774 R11 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R12 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R13 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 A1 1.94678 0.00000 0.00000 0.00001 0.00001 1.94679 A2 1.94538 0.00000 0.00000 0.00000 0.00001 1.94539 A3 1.93375 0.00000 0.00000 -0.00001 -0.00001 1.93374 A4 1.87790 0.00000 0.00000 -0.00001 -0.00001 1.87789 A5 1.88150 0.00000 0.00000 0.00001 0.00001 1.88151 A6 1.87542 0.00000 0.00000 0.00000 0.00000 1.87542 A7 1.98120 0.00000 0.00000 0.00000 0.00000 1.98120 A8 1.92174 -0.00104 0.00001 0.00000 0.00002 1.92176 A9 1.88882 0.00105 -0.00001 0.00001 0.00000 1.88882 A10 1.92020 0.00004 0.00000 0.00000 0.00000 1.92020 A11 1.90116 -0.00002 -0.00001 -0.00001 -0.00002 1.90114 A12 1.84535 -0.00001 0.00000 0.00000 0.00000 1.84536 A13 1.98158 0.00000 0.00000 -0.00002 -0.00002 1.98156 A14 1.92022 0.00005 0.00001 0.00001 0.00001 1.92023 A15 1.90113 -0.00002 0.00000 -0.00001 -0.00002 1.90111 A16 1.92168 -0.00103 0.00001 0.00000 0.00001 1.92169 A17 1.88872 0.00105 -0.00001 0.00002 0.00000 1.88872 A18 1.84511 -0.00001 0.00000 0.00001 0.00001 1.84512 A19 1.94648 0.00000 0.00000 0.00002 0.00002 1.94650 A20 1.94601 0.00000 0.00000 -0.00001 -0.00001 1.94600 A21 1.93384 0.00000 0.00000 -0.00001 -0.00001 1.93383 A22 1.87746 0.00000 0.00000 0.00000 0.00000 1.87746 A23 1.88153 0.00000 0.00000 0.00000 0.00000 1.88153 A24 1.87539 0.00000 0.00000 0.00000 0.00000 1.87539 D1 -3.12730 0.00048 0.00000 0.00004 0.00004 -3.12725 D2 -0.96589 -0.00025 0.00002 0.00004 0.00006 -0.96584 D3 1.04329 -0.00023 0.00002 0.00005 0.00007 1.04336 D4 -1.02779 0.00048 0.00000 0.00004 0.00004 -1.02775 D5 1.13361 -0.00025 0.00002 0.00003 0.00005 1.13367 D6 -3.14039 -0.00023 0.00002 0.00004 0.00006 -3.14032 D7 1.05974 0.00048 0.00000 0.00003 0.00004 1.05978 D8 -3.06204 -0.00025 0.00002 0.00003 0.00005 -3.06199 D9 -1.05285 -0.00023 0.00002 0.00004 0.00006 -1.05279 D10 -2.51328 -0.00262 0.00000 0.00000 0.00000 -2.51328 D11 1.60746 -0.00129 -0.00002 0.00001 -0.00001 1.60745 D12 -0.40753 -0.00129 -0.00002 0.00000 -0.00002 -0.40755 D13 1.60766 -0.00129 -0.00002 -0.00001 -0.00002 1.60764 D14 -0.55479 0.00003 -0.00004 0.00001 -0.00003 -0.55482 D15 -2.56978 0.00003 -0.00004 0.00000 -0.00004 -2.56982 D16 -0.40762 -0.00129 -0.00002 0.00000 -0.00002 -0.40764 D17 -2.57007 0.00003 -0.00004 0.00001 -0.00003 -2.57010 D18 1.69812 0.00004 -0.00004 0.00000 -0.00004 1.69809 D19 -3.13095 0.00048 0.00000 0.00007 0.00007 -3.13089 D20 -1.03180 0.00048 0.00000 0.00008 0.00008 -1.03172 D21 1.05618 0.00048 0.00000 0.00006 0.00006 1.05625 D22 -0.96930 -0.00025 0.00002 0.00006 0.00008 -0.96922 D23 1.12986 -0.00025 0.00002 0.00007 0.00009 1.12995 D24 -3.06534 -0.00025 0.00002 0.00005 0.00007 -3.06527 D25 1.03950 -0.00023 0.00002 0.00008 0.00010 1.03960 D26 3.13866 -0.00023 0.00002 0.00009 0.00011 3.13877 D27 -1.05654 -0.00023 0.00002 0.00007 0.00009 -1.05645 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.235275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5326 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.542 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4623 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.7957 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5959 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.802 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5145 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.1078 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.2216 -DE/DX = 0.0011 ! ! A10 A(3,2,10) 110.0191 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9283 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.731 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.536 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0206 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9266 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.1039 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.2156 -DE/DX = 0.0011 ! ! A18 A(8,3,9) 105.717 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5249 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.498 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8011 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5703 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8037 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4521 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.1809 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -55.3417 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 59.7764 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -58.8881 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 64.9512 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) -179.9308 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.7189 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -175.4418 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -60.3238 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -144.0002 -DE/DX = -0.0026 ! ! D11 D(1,2,3,8) 92.1006 -DE/DX = -0.0013 ! ! D12 D(1,2,3,9) -23.3498 -DE/DX = -0.0013 ! ! D13 D(10,2,3,4) 92.1123 -DE/DX = -0.0013 ! ! D14 D(10,2,3,8) -31.787 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -147.2373 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -23.3552 -DE/DX = -0.0013 ! ! D17 D(11,2,3,8) -147.2544 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 97.2952 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.3905 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -59.1176 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.5149 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -55.5366 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 64.7363 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -175.6312 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 59.5592 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.8322 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.5353 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911939 RMS(Int)= 0.00637034 Iteration 2 RMS(Cart)= 0.00006306 RMS(Int)= 0.00637025 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637025 Iteration 1 RMS(Cart)= 0.00600933 RMS(Int)= 0.00419067 Iteration 2 RMS(Cart)= 0.00395795 RMS(Int)= 0.00463845 Iteration 3 RMS(Cart)= 0.00260598 RMS(Int)= 0.00533169 Iteration 4 RMS(Cart)= 0.00171546 RMS(Int)= 0.00590255 Iteration 5 RMS(Cart)= 0.00112910 RMS(Int)= 0.00631406 Iteration 6 RMS(Cart)= 0.00074309 RMS(Int)= 0.00659732 Iteration 7 RMS(Cart)= 0.00048902 RMS(Int)= 0.00678841 Iteration 8 RMS(Cart)= 0.00032181 RMS(Int)= 0.00691601 Iteration 9 RMS(Cart)= 0.00021176 RMS(Int)= 0.00700072 Iteration 10 RMS(Cart)= 0.00013935 RMS(Int)= 0.00705678 Iteration 11 RMS(Cart)= 0.00009170 RMS(Int)= 0.00709380 Iteration 12 RMS(Cart)= 0.00006034 RMS(Int)= 0.00711822 Iteration 13 RMS(Cart)= 0.00003970 RMS(Int)= 0.00713431 Iteration 14 RMS(Cart)= 0.00002613 RMS(Int)= 0.00714491 Iteration 15 RMS(Cart)= 0.00001719 RMS(Int)= 0.00715189 Iteration 16 RMS(Cart)= 0.00001131 RMS(Int)= 0.00715648 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00715951 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00716150 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716281 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716367 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716423 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684340 -0.623272 0.524146 2 6 0 0.518979 0.323043 0.449939 3 6 0 1.840025 -0.322391 0.922611 4 6 0 2.722695 0.622973 1.744934 5 1 0 3.649681 0.132235 2.063823 6 1 0 3.001142 1.515311 1.169834 7 1 0 2.196326 0.962825 2.645192 8 1 0 2.383834 -0.735570 0.062954 9 1 0 1.606903 -1.180933 1.568716 10 1 0 0.644323 0.737209 -0.559122 11 1 0 0.288539 1.180715 1.098139 12 1 0 -1.602894 -0.134260 0.179293 13 1 0 -0.531543 -1.516463 -0.094909 14 1 0 -0.850860 -0.961422 1.554156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532644 0.000000 3 C 2.573271 1.544399 0.000000 4 C 3.827707 2.573584 1.532655 0.000000 5 H 4.661023 3.527368 2.187214 1.096274 0.000000 6 H 4.309667 2.846205 2.187797 1.097516 1.769948 7 H 3.913154 2.835833 2.178534 1.096826 1.772036 8 H 3.104674 2.179015 1.097933 2.188498 2.521692 9 H 2.579129 2.167299 1.099496 2.128408 2.478404 10 H 2.188544 1.097929 2.178988 3.105053 4.034602 11 H 2.128458 1.099485 2.167313 2.579639 3.650908 12 H 1.096265 2.187400 3.527266 4.662119 5.586771 13 H 1.097436 2.187291 2.843500 4.307235 4.986077 14 H 1.096811 2.178441 2.836913 3.913694 4.659476 6 7 8 9 10 6 H 0.000000 7 H 1.769082 0.000000 8 H 2.583160 3.096394 0.000000 9 H 3.061493 2.470206 1.751938 0.000000 10 H 3.024785 3.567526 2.362617 3.022172 0.000000 11 H 2.734101 2.465867 3.022254 2.745343 1.752083 12 H 4.989930 4.660292 4.033498 3.650864 2.520853 13 H 4.824012 4.593070 3.022274 2.730051 2.584027 14 H 4.595631 3.765425 3.569025 2.467589 3.096266 11 12 13 14 11 H 0.000000 12 H 2.480112 0.000000 13 H 3.061155 1.770159 0.000000 14 H 2.468792 1.772004 1.769025 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5578255 3.6499242 3.5235432 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1584582966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.83D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002864 0.000329 -0.007991 Rot= 1.000000 -0.000020 0.000000 0.000063 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454007711 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834234 -0.001803003 -0.005568744 2 6 -0.001017420 0.002625085 0.006357653 3 6 -0.003241392 -0.002639789 0.005548687 4 6 0.002883837 0.001821317 -0.004793052 5 1 0.000044249 0.000004265 -0.000005517 6 1 0.000244173 0.000270763 0.000264984 7 1 -0.000256951 -0.000310296 -0.000291500 8 1 0.001430948 0.001222062 0.000772878 9 1 -0.001006186 -0.001188089 -0.001445822 10 1 -0.001585675 -0.001201548 -0.000302480 11 1 0.001679990 0.001173215 -0.000465799 12 1 -0.000032578 -0.000007183 -0.000036687 13 1 -0.000344963 -0.000262756 0.000037599 14 1 0.000367735 0.000295958 -0.000072199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357653 RMS 0.002094006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986134 RMS 0.001209337 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00290 0.01303 0.03893 0.04085 Eigenvalues --- 0.04193 0.04812 0.04816 0.04952 0.05256 Eigenvalues --- 0.07304 0.07769 0.09205 0.12369 0.12719 Eigenvalues --- 0.12830 0.13828 0.14719 0.15688 0.16426 Eigenvalues --- 0.18934 0.23367 0.28234 0.28927 0.31135 Eigenvalues --- 0.32960 0.33069 0.33330 0.33439 0.33563 Eigenvalues --- 0.33729 0.33993 0.34039 0.34509 0.34685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50648899D-04 EMin= 2.66235559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01611906 RMS(Int)= 0.00024941 Iteration 2 RMS(Cart)= 0.00023640 RMS(Int)= 0.00007385 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007385 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000293 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89628 0.00018 0.00000 0.00000 0.00000 2.89627 R2 2.07164 0.00004 0.00000 0.00015 0.00015 2.07179 R3 2.07385 0.00014 0.00000 -0.00016 -0.00016 2.07369 R4 2.07267 -0.00021 0.00000 -0.00006 -0.00006 2.07262 R5 2.91849 0.00045 0.00000 0.00330 0.00330 2.92179 R6 2.07478 -0.00036 0.00000 -0.00032 -0.00032 2.07447 R7 2.07773 0.00029 0.00000 -0.00020 -0.00020 2.07753 R8 2.89630 0.00019 0.00000 0.00008 0.00008 2.89638 R9 2.07479 -0.00036 0.00000 -0.00042 -0.00042 2.07437 R10 2.07775 0.00029 0.00000 -0.00025 -0.00025 2.07750 R11 2.07166 0.00003 0.00000 0.00007 0.00007 2.07173 R12 2.07400 0.00015 0.00000 -0.00007 -0.00007 2.07394 R13 2.07270 -0.00022 0.00000 -0.00002 -0.00002 2.07269 A1 1.94679 0.00003 0.00000 0.00022 0.00022 1.94702 A2 1.94540 0.00074 0.00000 -0.00009 -0.00009 1.94531 A3 1.93374 -0.00076 0.00000 -0.00034 -0.00034 1.93340 A4 1.87787 -0.00026 0.00000 0.00007 0.00007 1.87794 A5 1.88150 0.00025 0.00000 0.00009 0.00009 1.88159 A6 1.87544 0.00001 0.00000 0.00005 0.00005 1.87549 A7 1.98092 0.00034 0.00000 0.00095 0.00080 1.98172 A8 1.94663 -0.00314 0.00000 -0.02584 -0.02579 1.92084 A9 1.86350 0.00295 0.00000 0.02450 0.02452 1.88802 A10 1.91907 0.00109 0.00000 0.00240 0.00224 1.92132 A11 1.90165 -0.00111 0.00000 0.00019 0.00002 1.90167 A12 1.84574 -0.00008 0.00000 -0.00111 -0.00093 1.84481 A13 1.98128 0.00031 0.00000 0.00043 0.00029 1.98156 A14 1.91911 0.00111 0.00000 0.00273 0.00256 1.92167 A15 1.90162 -0.00111 0.00000 0.00026 0.00010 1.90171 A16 1.94654 -0.00314 0.00000 -0.02608 -0.02604 1.92051 A17 1.86341 0.00298 0.00000 0.02480 0.02482 1.88824 A18 1.84551 -0.00009 0.00000 -0.00099 -0.00081 1.84470 A19 1.94651 0.00002 0.00000 0.00050 0.00050 1.94701 A20 1.94601 0.00074 0.00000 -0.00055 -0.00055 1.94546 A21 1.93384 -0.00077 0.00000 -0.00021 -0.00021 1.93362 A22 1.87743 -0.00026 0.00000 0.00025 0.00025 1.87768 A23 1.88152 0.00026 0.00000 0.00005 0.00005 1.88157 A24 1.87541 0.00001 0.00000 -0.00003 -0.00003 1.87538 D1 -3.13888 0.00042 0.00000 0.00993 0.00992 -3.12896 D2 -0.95961 -0.00038 0.00000 -0.00690 -0.00679 -0.96640 D3 1.04877 -0.00040 0.00000 -0.00746 -0.00756 1.04121 D4 -1.03941 0.00062 0.00000 0.01011 0.01010 -1.02930 D5 1.13987 -0.00018 0.00000 -0.00671 -0.00661 1.13326 D6 -3.13494 -0.00020 0.00000 -0.00728 -0.00737 3.14087 D7 1.04816 0.00061 0.00000 0.00989 0.00988 1.05804 D8 -3.05575 -0.00019 0.00000 -0.00693 -0.00683 -3.06258 D9 -1.04738 -0.00021 0.00000 -0.00749 -0.00759 -1.05497 D10 -2.45045 -0.00499 0.00000 0.00000 0.00000 -2.45045 D11 1.63853 -0.00193 0.00000 0.03217 0.03220 1.67072 D12 -0.37660 -0.00181 0.00000 0.03171 0.03169 -0.34491 D13 1.63872 -0.00194 0.00000 0.03170 0.03172 1.67044 D14 -0.55550 0.00112 0.00000 0.06387 0.06392 -0.49158 D15 -2.57063 0.00124 0.00000 0.06341 0.06342 -2.50721 D16 -0.37670 -0.00181 0.00000 0.03160 0.03159 -0.34511 D17 -2.57091 0.00125 0.00000 0.06377 0.06378 -2.50713 D18 1.69715 0.00137 0.00000 0.06330 0.06328 1.76043 D19 3.14066 0.00042 0.00000 0.00923 0.00922 -3.13330 D20 -1.04338 0.00062 0.00000 0.00952 0.00951 -1.03387 D21 1.04462 0.00060 0.00000 0.00898 0.00897 1.05359 D22 -0.96299 -0.00038 0.00000 -0.00777 -0.00767 -0.97065 D23 1.13616 -0.00019 0.00000 -0.00749 -0.00738 1.12878 D24 -3.05903 -0.00020 0.00000 -0.00803 -0.00792 -3.06695 D25 1.04501 -0.00039 0.00000 -0.00815 -0.00825 1.03677 D26 -3.13903 -0.00020 0.00000 -0.00786 -0.00796 3.13620 D27 -1.05103 -0.00021 0.00000 -0.00840 -0.00850 -1.05953 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.052025 0.001800 NO RMS Displacement 0.016103 0.001200 NO Predicted change in Energy=-2.306386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687519 -0.621505 0.527931 2 6 0 0.516856 0.323510 0.454324 3 6 0 1.839217 -0.323277 0.927183 4 6 0 2.722640 0.621219 1.749771 5 1 0 3.653797 0.133152 2.060641 6 1 0 2.993261 1.517955 1.177853 7 1 0 2.199840 0.953667 2.654851 8 1 0 2.400236 -0.708040 0.065681 9 1 0 1.606020 -1.201259 1.546348 10 1 0 0.630293 0.709956 -0.566885 11 1 0 0.303609 1.200366 1.082247 12 1 0 -1.603772 -0.134648 0.173779 13 1 0 -0.531284 -1.519288 -0.083425 14 1 0 -0.860383 -0.951809 1.559408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532643 0.000000 3 C 2.575411 1.546146 0.000000 4 C 3.829679 2.575324 1.532696 0.000000 5 H 4.665376 3.529431 2.187636 1.096313 0.000000 6 H 4.306719 2.843021 2.187415 1.097479 1.770114 7 H 3.916860 2.841100 2.178410 1.096818 1.772095 8 H 3.123363 2.182259 1.097711 2.169570 2.501776 9 H 2.575580 2.168805 1.099363 2.147009 2.497707 10 H 2.169802 1.097760 2.182042 3.122929 4.046995 11 H 2.146815 1.099380 2.168784 2.575404 3.649651 12 H 1.096345 2.187619 3.529500 4.666146 5.592315 13 H 1.097351 2.187162 2.840959 4.304695 4.984223 14 H 1.096781 2.178174 2.842992 3.917743 4.669710 6 7 8 9 10 6 H 0.000000 7 H 1.769028 0.000000 8 H 2.558057 3.083055 0.000000 9 H 3.074793 2.495016 1.751120 0.000000 10 H 3.046406 3.591999 2.354474 3.011734 0.000000 11 H 2.710024 2.475810 3.011853 2.771185 1.751245 12 H 4.987180 4.669861 4.046299 3.650256 2.500597 13 H 4.820589 4.590500 3.045351 2.706542 2.559790 14 H 4.593026 3.767731 3.594757 2.479020 3.082970 11 12 13 14 11 H 0.000000 12 H 2.499135 0.000000 13 H 3.074468 1.770201 0.000000 14 H 2.492874 1.772103 1.768965 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5593990 3.6450240 3.5186650 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1083157195 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.87D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001733 0.001116 0.004908 Rot= 1.000000 -0.000080 -0.000006 0.000230 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454237924 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493064 -0.000861408 -0.002615253 2 6 -0.000147823 0.001531193 0.002763858 3 6 -0.001635092 -0.001485760 0.002282682 4 6 0.001235661 0.000903248 -0.002310198 5 1 -0.000025188 -0.000016851 -0.000008684 6 1 0.000004029 -0.000010951 0.000022353 7 1 0.000006823 0.000003949 0.000006200 8 1 0.000011381 0.000040562 -0.000053058 9 1 0.000008361 -0.000051593 -0.000038293 10 1 0.000000827 -0.000036692 -0.000026255 11 1 0.000021872 0.000022551 -0.000038066 12 1 0.000033346 0.000000133 0.000028696 13 1 0.000021471 -0.000002133 -0.000014710 14 1 -0.000028734 -0.000036249 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763858 RMS 0.000920935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529120 RMS 0.000540828 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.31D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.0363D+00 4.6524D-01 Trust test= 9.98D-01 RLast= 1.55D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00290 0.01292 0.03915 0.04080 Eigenvalues --- 0.04191 0.04813 0.04815 0.04951 0.05257 Eigenvalues --- 0.07315 0.07769 0.09234 0.12374 0.12719 Eigenvalues --- 0.12832 0.13839 0.14715 0.15751 0.16430 Eigenvalues --- 0.18964 0.23375 0.28251 0.28924 0.31165 Eigenvalues --- 0.32962 0.33072 0.33331 0.33439 0.33563 Eigenvalues --- 0.33729 0.33998 0.34039 0.34510 0.34688 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.40663355D-07 EMin= 2.66115598D-03 Quartic linear search produced a step of 0.02475. Iteration 1 RMS(Cart)= 0.00094698 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89627 0.00002 0.00000 0.00008 0.00008 2.89636 R2 2.07179 -0.00004 0.00000 -0.00011 -0.00010 2.07169 R3 2.07369 0.00001 0.00000 0.00001 0.00000 2.07370 R4 2.07262 0.00002 0.00000 0.00008 0.00007 2.07269 R5 2.92179 -0.00010 0.00008 -0.00039 -0.00031 2.92148 R6 2.07447 0.00001 -0.00001 0.00008 0.00007 2.07454 R7 2.07753 -0.00001 0.00000 -0.00006 -0.00006 2.07747 R8 2.89638 0.00001 0.00000 0.00000 0.00000 2.89638 R9 2.07437 0.00003 -0.00001 0.00015 0.00014 2.07452 R10 2.07750 0.00002 -0.00001 0.00004 0.00003 2.07753 R11 2.07173 -0.00001 0.00000 -0.00004 -0.00004 2.07169 R12 2.07394 -0.00002 0.00000 -0.00007 -0.00007 2.07387 R13 2.07269 0.00000 0.00000 0.00000 -0.00001 2.07268 A1 1.94702 -0.00003 0.00001 -0.00019 -0.00019 1.94683 A2 1.94531 -0.00002 0.00000 -0.00029 -0.00029 1.94502 A3 1.93340 0.00006 -0.00001 0.00050 0.00049 1.93389 A4 1.87794 0.00002 0.00000 0.00020 0.00020 1.87814 A5 1.88159 -0.00002 0.00000 -0.00017 -0.00017 1.88142 A6 1.87549 -0.00001 0.00000 -0.00005 -0.00005 1.87544 A7 1.98172 -0.00001 0.00002 -0.00008 -0.00006 1.98166 A8 1.92084 -0.00100 -0.00064 -0.00015 -0.00078 1.92006 A9 1.88802 0.00104 0.00061 0.00015 0.00075 1.88878 A10 1.92132 0.00004 0.00006 -0.00046 -0.00040 1.92091 A11 1.90167 -0.00002 0.00000 0.00055 0.00055 1.90222 A12 1.84481 -0.00001 -0.00002 0.00001 -0.00001 1.84480 A13 1.98156 0.00003 0.00001 0.00027 0.00027 1.98184 A14 1.92167 0.00001 0.00006 -0.00071 -0.00065 1.92102 A15 1.90171 -0.00002 0.00000 0.00047 0.00047 1.90218 A16 1.92051 -0.00100 -0.00064 0.00004 -0.00061 1.91990 A17 1.88824 0.00102 0.00061 0.00001 0.00062 1.88886 A18 1.84470 -0.00001 -0.00002 -0.00009 -0.00010 1.84460 A19 1.94701 -0.00005 0.00001 -0.00042 -0.00041 1.94660 A20 1.94546 0.00002 -0.00001 0.00002 0.00000 1.94546 A21 1.93362 0.00003 -0.00001 0.00035 0.00034 1.93396 A22 1.87768 0.00001 0.00001 0.00001 0.00002 1.87770 A23 1.88157 0.00001 0.00000 0.00000 0.00000 1.88157 A24 1.87538 -0.00001 0.00000 0.00006 0.00006 1.87544 D1 -3.12896 0.00047 0.00025 -0.00133 -0.00109 -3.13005 D2 -0.96640 -0.00026 -0.00017 -0.00210 -0.00226 -0.96867 D3 1.04121 -0.00023 -0.00019 -0.00209 -0.00228 1.03893 D4 -1.02930 0.00047 0.00025 -0.00141 -0.00116 -1.03046 D5 1.13326 -0.00026 -0.00016 -0.00217 -0.00233 1.13093 D6 3.14087 -0.00023 -0.00018 -0.00216 -0.00235 3.13853 D7 1.05804 0.00048 0.00024 -0.00133 -0.00108 1.05696 D8 -3.06258 -0.00025 -0.00017 -0.00209 -0.00226 -3.06484 D9 -1.05497 -0.00023 -0.00019 -0.00208 -0.00227 -1.05724 D10 -2.45045 -0.00253 0.00000 0.00000 0.00000 -2.45045 D11 1.67072 -0.00125 0.00080 0.00030 0.00109 1.67182 D12 -0.34491 -0.00123 0.00078 0.00052 0.00131 -0.34360 D13 1.67044 -0.00123 0.00079 0.00060 0.00138 1.67182 D14 -0.49158 0.00005 0.00158 0.00089 0.00248 -0.48910 D15 -2.50721 0.00007 0.00157 0.00112 0.00269 -2.50452 D16 -0.34511 -0.00123 0.00078 0.00053 0.00131 -0.34380 D17 -2.50713 0.00006 0.00158 0.00083 0.00241 -2.50472 D18 1.76043 0.00007 0.00157 0.00105 0.00262 1.76305 D19 -3.13330 0.00048 0.00023 -0.00124 -0.00101 -3.13431 D20 -1.03387 0.00047 0.00024 -0.00150 -0.00127 -1.03513 D21 1.05359 0.00048 0.00022 -0.00119 -0.00096 1.05262 D22 -0.97065 -0.00026 -0.00019 -0.00194 -0.00212 -0.97278 D23 1.12878 -0.00027 -0.00018 -0.00220 -0.00238 1.12640 D24 -3.06695 -0.00025 -0.00020 -0.00189 -0.00208 -3.06903 D25 1.03677 -0.00023 -0.00020 -0.00201 -0.00222 1.03455 D26 3.13620 -0.00024 -0.00020 -0.00228 -0.00248 3.13372 D27 -1.05953 -0.00023 -0.00021 -0.00196 -0.00218 -1.06171 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-3.886877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687549 -0.621621 0.528205 2 6 0 0.516741 0.323570 0.454545 3 6 0 1.838986 -0.323015 0.927469 4 6 0 2.722584 0.621309 1.750067 5 1 0 3.653075 0.132395 2.061531 6 1 0 2.994372 1.517398 1.177756 7 1 0 2.199801 0.954774 2.654780 8 1 0 2.400123 -0.706612 0.065428 9 1 0 1.606336 -1.201849 1.545660 10 1 0 0.630196 0.708558 -0.567252 11 1 0 0.303597 1.201324 1.081189 12 1 0 -1.603915 -0.134418 0.174993 13 1 0 -0.531379 -1.518785 -0.084078 14 1 0 -0.860158 -0.953028 1.559413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532686 0.000000 3 C 2.575259 1.545982 0.000000 4 C 3.829730 2.575417 1.532697 0.000000 5 H 4.664831 3.529241 2.187330 1.096294 0.000000 6 H 4.307419 2.843750 2.187390 1.097444 1.770080 7 H 3.917159 2.841152 2.178654 1.096816 1.772077 8 H 3.123316 2.181699 1.097787 2.169186 2.501649 9 H 2.575614 2.169021 1.099379 2.147486 2.497092 10 H 2.169298 1.097797 2.181630 3.123407 4.047254 11 H 2.147391 1.099348 2.169023 2.575911 3.650025 12 H 1.096290 2.187483 3.529215 4.665895 5.591615 13 H 1.097353 2.186994 2.841079 4.304924 4.983943 14 H 1.096821 2.178597 2.842824 3.918026 4.668998 6 7 8 9 10 6 H 0.000000 7 H 1.769035 0.000000 8 H 2.556683 3.083030 0.000000 9 H 3.075109 2.496672 1.751126 0.000000 10 H 3.047721 3.592461 2.352792 3.011130 0.000000 11 H 2.710996 2.476402 3.011214 2.772743 1.751241 12 H 4.987812 4.669469 4.046199 3.650185 2.500557 13 H 4.820949 4.591207 3.045600 2.706718 2.558080 14 H 4.594134 3.768672 3.594738 2.479051 3.082974 11 12 13 14 11 H 0.000000 12 H 2.498799 0.000000 13 H 3.074740 1.770290 0.000000 14 H 2.494846 1.771981 1.768965 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5603982 3.6449191 3.5186393 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1085859202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.87D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000119 0.000028 0.000298 Rot= 1.000000 -0.000002 0.000000 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454238307 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500595 -0.000833306 -0.002541467 2 6 -0.000214267 0.001492084 0.002632515 3 6 -0.001502642 -0.001495541 0.002166247 4 6 0.001218598 0.000839120 -0.002266944 5 1 -0.000001620 0.000001021 0.000004081 6 1 -0.000005758 0.000005304 0.000012533 7 1 -0.000006227 -0.000006255 0.000006760 8 1 0.000004853 0.000009435 0.000001315 9 1 0.000002887 0.000000251 -0.000005176 10 1 -0.000003141 0.000006669 0.000005540 11 1 -0.000003283 -0.000004268 0.000007370 12 1 0.000000205 -0.000005053 -0.000004832 13 1 0.000007426 0.000000536 -0.000010397 14 1 0.000002376 -0.000009999 -0.000007544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632515 RMS 0.000888053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465009 RMS 0.000526634 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-07 DEPred=-3.89D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.03D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00267 0.00292 0.01294 0.03916 0.04079 Eigenvalues --- 0.04192 0.04812 0.04815 0.04950 0.05258 Eigenvalues --- 0.07318 0.07774 0.09238 0.12361 0.12715 Eigenvalues --- 0.12833 0.13833 0.14678 0.15770 0.16424 Eigenvalues --- 0.18979 0.23361 0.28384 0.28931 0.31187 Eigenvalues --- 0.32962 0.33074 0.33329 0.33440 0.33561 Eigenvalues --- 0.33728 0.33999 0.34049 0.34510 0.34707 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.61604038D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97674 0.02326 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89636 0.00000 0.00000 0.00000 0.00000 2.89635 R2 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R3 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R4 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R5 2.92148 0.00000 0.00001 0.00000 0.00001 2.92149 R6 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07453 R7 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 R8 2.89638 0.00000 0.00000 0.00000 0.00000 2.89638 R9 2.07452 0.00000 0.00000 0.00000 -0.00001 2.07451 R10 2.07753 0.00000 0.00000 0.00000 0.00000 2.07752 R11 2.07169 0.00000 0.00000 0.00000 0.00000 2.07170 R12 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R13 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A1 1.94683 0.00000 0.00000 0.00000 0.00001 1.94684 A2 1.94502 0.00000 0.00001 -0.00001 0.00000 1.94502 A3 1.93389 0.00000 -0.00001 0.00001 0.00000 1.93389 A4 1.87814 0.00000 0.00000 0.00001 0.00000 1.87814 A5 1.88142 0.00000 0.00000 -0.00001 0.00000 1.88142 A6 1.87544 0.00000 0.00000 0.00000 0.00000 1.87543 A7 1.98166 0.00001 0.00000 0.00002 0.00002 1.98168 A8 1.92006 -0.00098 0.00002 -0.00003 -0.00001 1.92005 A9 1.88878 0.00099 -0.00002 0.00001 -0.00001 1.88877 A10 1.92091 0.00004 0.00001 0.00001 0.00002 1.92094 A11 1.90222 -0.00003 -0.00001 -0.00002 -0.00003 1.90218 A12 1.84480 -0.00001 0.00000 0.00000 0.00000 1.84480 A13 1.98184 0.00000 -0.00001 0.00000 0.00000 1.98184 A14 1.92102 0.00004 0.00002 0.00002 0.00004 1.92105 A15 1.90218 -0.00002 -0.00001 -0.00001 -0.00002 1.90216 A16 1.91990 -0.00098 0.00001 -0.00002 0.00000 1.91990 A17 1.88886 0.00099 -0.00001 0.00000 -0.00002 1.88884 A18 1.84460 -0.00001 0.00000 0.00000 0.00001 1.84461 A19 1.94660 0.00000 0.00001 -0.00002 -0.00001 1.94658 A20 1.94546 0.00000 0.00000 0.00001 0.00001 1.94548 A21 1.93396 0.00000 -0.00001 0.00000 -0.00001 1.93396 A22 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A23 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 A24 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 D1 -3.13005 0.00046 0.00003 0.00001 0.00004 -3.13002 D2 -0.96867 -0.00024 0.00005 0.00002 0.00007 -0.96859 D3 1.03893 -0.00022 0.00005 0.00002 0.00007 1.03900 D4 -1.03046 0.00046 0.00003 0.00002 0.00004 -1.03042 D5 1.13093 -0.00024 0.00005 0.00003 0.00008 1.13101 D6 3.13853 -0.00022 0.00005 0.00002 0.00008 3.13860 D7 1.05696 0.00046 0.00003 0.00001 0.00003 1.05699 D8 -3.06484 -0.00024 0.00005 0.00002 0.00007 -3.06477 D9 -1.05724 -0.00022 0.00005 0.00001 0.00007 -1.05717 D10 -2.45045 -0.00247 0.00000 0.00000 0.00000 -2.45045 D11 1.67182 -0.00122 -0.00003 0.00000 -0.00002 1.67179 D12 -0.34360 -0.00122 -0.00003 -0.00001 -0.00004 -0.34364 D13 1.67182 -0.00122 -0.00003 0.00001 -0.00002 1.67180 D14 -0.48910 0.00003 -0.00006 0.00001 -0.00005 -0.48915 D15 -2.50452 0.00003 -0.00006 0.00000 -0.00006 -2.50458 D16 -0.34380 -0.00122 -0.00003 0.00001 -0.00002 -0.34382 D17 -2.50472 0.00003 -0.00006 0.00001 -0.00004 -2.50476 D18 1.76305 0.00003 -0.00006 0.00000 -0.00006 1.76299 D19 -3.13431 0.00046 0.00002 0.00000 0.00002 -3.13429 D20 -1.03513 0.00046 0.00003 0.00000 0.00003 -1.03511 D21 1.05262 0.00046 0.00002 0.00001 0.00003 1.05265 D22 -0.97278 -0.00024 0.00005 0.00002 0.00007 -0.97271 D23 1.12640 -0.00024 0.00006 0.00002 0.00007 1.12647 D24 -3.06903 -0.00024 0.00005 0.00003 0.00008 -3.06896 D25 1.03455 -0.00022 0.00005 0.00001 0.00006 1.03461 D26 3.13372 -0.00022 0.00006 0.00001 0.00007 3.13379 D27 -1.06171 -0.00022 0.00005 0.00002 0.00007 -1.06164 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-7.942227D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5452 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4414 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.804 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6094 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7973 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4546 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5408 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.0112 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.2189 -DE/DX = 0.001 ! ! A10 A(3,2,10) 110.0603 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.989 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6992 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5509 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0663 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.987 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.0022 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.2237 -DE/DX = 0.001 ! ! A18 A(8,3,9) 105.6878 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5318 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4668 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.808 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5841 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8059 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4547 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.3387 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -55.5005 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.5265 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -59.0409 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 64.7974 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 179.8243 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.5593 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -175.6024 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.5755 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -140.4002 -DE/DX = -0.0025 ! ! D11 D(1,2,3,8) 95.7881 -DE/DX = -0.0012 ! ! D12 D(1,2,3,9) -19.6869 -DE/DX = -0.0012 ! ! D13 D(10,2,3,4) 95.7883 -DE/DX = -0.0012 ! ! D14 D(10,2,3,8) -28.0234 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -143.4984 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -19.6982 -DE/DX = -0.0012 ! ! D17 D(11,2,3,8) -143.5099 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 101.0151 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5826 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -59.3088 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.3108 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -55.736 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.5378 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -175.8426 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 59.2752 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.549 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -60.8314 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914350 RMS(Int)= 0.00636989 Iteration 2 RMS(Cart)= 0.00006250 RMS(Int)= 0.00636980 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636980 Iteration 1 RMS(Cart)= 0.00602500 RMS(Int)= 0.00418975 Iteration 2 RMS(Cart)= 0.00396795 RMS(Int)= 0.00463749 Iteration 3 RMS(Cart)= 0.00261230 RMS(Int)= 0.00533054 Iteration 4 RMS(Cart)= 0.00171941 RMS(Int)= 0.00590114 Iteration 5 RMS(Cart)= 0.00113155 RMS(Int)= 0.00631239 Iteration 6 RMS(Cart)= 0.00074460 RMS(Int)= 0.00659544 Iteration 7 RMS(Cart)= 0.00048995 RMS(Int)= 0.00678635 Iteration 8 RMS(Cart)= 0.00032237 RMS(Int)= 0.00691380 Iteration 9 RMS(Cart)= 0.00021210 RMS(Int)= 0.00699841 Iteration 10 RMS(Cart)= 0.00013955 RMS(Int)= 0.00705439 Iteration 11 RMS(Cart)= 0.00009181 RMS(Int)= 0.00709135 Iteration 12 RMS(Cart)= 0.00006041 RMS(Int)= 0.00711573 Iteration 13 RMS(Cart)= 0.00003974 RMS(Int)= 0.00713179 Iteration 14 RMS(Cart)= 0.00002615 RMS(Int)= 0.00714237 Iteration 15 RMS(Cart)= 0.00001720 RMS(Int)= 0.00714933 Iteration 16 RMS(Cart)= 0.00001132 RMS(Int)= 0.00715391 Iteration 17 RMS(Cart)= 0.00000745 RMS(Int)= 0.00715693 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715892 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716022 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716108 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716165 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682972 -0.616081 0.543800 2 6 0 0.524860 0.320347 0.427465 3 6 0 1.849904 -0.319763 0.901387 4 6 0 2.709145 0.615759 1.759198 5 1 0 3.637036 0.128205 2.080416 6 1 0 2.985298 1.524460 1.209248 7 1 0 2.165519 0.928250 2.659145 8 1 0 2.411666 -0.702221 0.039252 9 1 0 1.621591 -1.198420 1.521442 10 1 0 0.637892 0.704199 -0.594803 11 1 0 0.307208 1.197930 1.052801 12 1 0 -1.603615 -0.130342 0.199796 13 1 0 -0.544290 -1.525827 -0.054006 14 1 0 -0.836433 -0.926497 1.584564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532739 0.000000 3 C 2.575099 1.545990 0.000000 4 C 3.808028 2.575244 1.532754 0.000000 5 H 4.645172 3.529137 2.187379 1.096299 0.000000 6 H 4.298946 2.848653 2.187477 1.097471 1.770091 7 H 3.869566 2.835789 2.178729 1.096852 1.772106 8 H 3.136682 2.180916 1.097783 2.187185 2.521406 9 H 2.570197 2.169391 1.099379 2.128509 2.476774 10 H 2.187290 1.097793 2.180838 3.136754 4.059979 11 H 2.128420 1.099349 2.169384 2.570451 3.645279 12 H 1.096296 2.187546 3.529150 4.646321 5.573868 13 H 1.097380 2.187065 2.845967 4.296386 4.977456 14 H 1.096858 2.178673 2.837475 3.870423 4.622790 6 7 8 9 10 6 H 0.000000 7 H 1.769097 0.000000 8 H 2.579932 3.095620 0.000000 9 H 3.061248 2.472439 1.751377 0.000000 10 H 3.072091 3.601669 2.350812 3.010999 0.000000 11 H 2.702455 2.471110 3.011079 2.773034 1.751491 12 H 4.981514 4.623352 4.058978 3.645475 2.520357 13 H 4.833016 4.552663 3.069968 2.698197 2.581284 14 H 4.555621 3.688702 3.603948 2.473824 3.095552 11 12 13 14 11 H 0.000000 12 H 2.478541 0.000000 13 H 3.060869 1.770300 0.000000 14 H 2.470602 1.772008 1.769027 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1210302 3.6601101 3.5517742 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1712784461 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.88D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002827 0.000375 -0.007902 Rot= 1.000000 -0.000024 0.000000 0.000069 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453570335 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740959 -0.001897276 -0.005347284 2 6 -0.000870075 0.002761378 0.006144035 3 6 -0.003215882 -0.002776645 0.005303632 4 6 0.002826797 0.001914754 -0.004572369 5 1 0.000037584 0.000006757 0.000004130 6 1 0.000225290 0.000264791 0.000277184 7 1 -0.000250238 -0.000292333 -0.000291031 8 1 0.001401769 0.001233834 0.000818547 9 1 -0.000972825 -0.001170257 -0.001494018 10 1 -0.001596855 -0.001215925 -0.000248743 11 1 0.001686449 0.001161641 -0.000528068 12 1 -0.000033110 -0.000010303 -0.000029666 13 1 -0.000347590 -0.000265611 0.000046291 14 1 0.000367728 0.000285196 -0.000082641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144035 RMS 0.002045531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004808509 RMS 0.001175831 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00292 0.01296 0.03893 0.04082 Eigenvalues --- 0.04194 0.04811 0.04816 0.04950 0.05257 Eigenvalues --- 0.07310 0.07771 0.09241 0.12357 0.12714 Eigenvalues --- 0.12830 0.13822 0.14679 0.15769 0.16421 Eigenvalues --- 0.18951 0.23354 0.28380 0.28934 0.31166 Eigenvalues --- 0.32961 0.33074 0.33330 0.33439 0.33561 Eigenvalues --- 0.33729 0.33997 0.34050 0.34509 0.34706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60507904D-04 EMin= 2.66601994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01617321 RMS(Int)= 0.00025944 Iteration 2 RMS(Cart)= 0.00024619 RMS(Int)= 0.00007694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007694 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000303 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89646 0.00017 0.00000 0.00003 0.00003 2.89649 R2 2.07170 0.00004 0.00000 0.00006 0.00006 2.07176 R3 2.07375 0.00014 0.00000 -0.00016 -0.00016 2.07359 R4 2.07276 -0.00021 0.00000 0.00007 0.00007 2.07284 R5 2.92150 0.00041 0.00000 0.00288 0.00288 2.92438 R6 2.07453 -0.00036 0.00000 -0.00032 -0.00032 2.07420 R7 2.07747 0.00029 0.00000 -0.00020 -0.00020 2.07727 R8 2.89649 0.00017 0.00000 0.00009 0.00009 2.89658 R9 2.07451 -0.00035 0.00000 -0.00032 -0.00032 2.07419 R10 2.07753 0.00030 0.00000 -0.00020 -0.00020 2.07732 R11 2.07171 0.00003 0.00000 0.00006 0.00006 2.07176 R12 2.07392 0.00014 0.00000 -0.00020 -0.00020 2.07372 R13 2.07275 -0.00021 0.00000 0.00000 0.00000 2.07275 A1 1.94685 0.00002 0.00000 0.00011 0.00011 1.94696 A2 1.94502 0.00074 0.00000 -0.00040 -0.00040 1.94463 A3 1.93389 -0.00076 0.00000 0.00019 0.00019 1.93409 A4 1.87811 -0.00026 0.00000 0.00036 0.00036 1.87847 A5 1.88141 0.00024 0.00000 -0.00020 -0.00020 1.88120 A6 1.87545 0.00000 0.00000 -0.00006 -0.00006 1.87539 A7 1.98141 0.00032 0.00000 0.00113 0.00097 1.98238 A8 1.94490 -0.00306 0.00000 -0.02669 -0.02664 1.91826 A9 1.86348 0.00289 0.00000 0.02499 0.02500 1.88848 A10 1.91983 0.00109 0.00000 0.00248 0.00231 1.92214 A11 1.90269 -0.00111 0.00000 0.00025 0.00007 1.90277 A12 1.84518 -0.00008 0.00000 -0.00106 -0.00087 1.84430 A13 1.98157 0.00029 0.00000 0.00074 0.00059 1.98216 A14 1.91994 0.00110 0.00000 0.00261 0.00244 1.92238 A15 1.90267 -0.00111 0.00000 0.00049 0.00032 1.90300 A16 1.94475 -0.00306 0.00000 -0.02657 -0.02652 1.91823 A17 1.86355 0.00291 0.00000 0.02488 0.02490 1.88844 A18 1.84498 -0.00009 0.00000 -0.00105 -0.00086 1.84412 A19 1.94659 0.00002 0.00000 -0.00023 -0.00023 1.94636 A20 1.94548 0.00073 0.00000 -0.00032 -0.00032 1.94516 A21 1.93396 -0.00076 0.00000 0.00013 0.00013 1.93409 A22 1.87767 -0.00025 0.00000 0.00039 0.00039 1.87807 A23 1.88156 0.00025 0.00000 0.00006 0.00006 1.88162 A24 1.87545 0.00001 0.00000 0.00000 0.00000 1.87546 D1 3.14153 0.00039 0.00000 0.00816 0.00816 -3.13349 D2 -0.96237 -0.00037 0.00000 -0.00909 -0.00898 -0.97135 D3 1.04442 -0.00038 0.00000 -0.00978 -0.00989 1.03454 D4 -1.04208 0.00058 0.00000 0.00842 0.00842 -1.03366 D5 1.13720 -0.00017 0.00000 -0.00883 -0.00872 1.12848 D6 -3.13919 -0.00019 0.00000 -0.00952 -0.00963 3.13437 D7 1.04536 0.00057 0.00000 0.00822 0.00821 1.05357 D8 -3.05854 -0.00018 0.00000 -0.00904 -0.00893 -3.06747 D9 -1.05175 -0.00020 0.00000 -0.00973 -0.00984 -1.06158 D10 -2.38761 -0.00481 0.00000 0.00000 0.00000 -2.38761 D11 1.70286 -0.00184 0.00000 0.03267 0.03270 1.73556 D12 -0.31270 -0.00172 0.00000 0.03220 0.03219 -0.28051 D13 1.70287 -0.00184 0.00000 0.03265 0.03267 1.73554 D14 -0.48984 0.00113 0.00000 0.06532 0.06537 -0.42447 D15 -2.50540 0.00125 0.00000 0.06485 0.06486 -2.44054 D16 -0.31287 -0.00172 0.00000 0.03241 0.03239 -0.28048 D17 -2.50558 0.00125 0.00000 0.06508 0.06509 -2.44049 D18 1.76205 0.00137 0.00000 0.06461 0.06458 1.82663 D19 3.13726 0.00039 0.00000 0.00809 0.00808 -3.13784 D20 -1.04677 0.00059 0.00000 0.00821 0.00820 -1.03857 D21 1.04102 0.00057 0.00000 0.00809 0.00808 1.04910 D22 -0.96649 -0.00037 0.00000 -0.00920 -0.00909 -0.97557 D23 1.13267 -0.00017 0.00000 -0.00907 -0.00896 1.12370 D24 -3.06273 -0.00019 0.00000 -0.00920 -0.00909 -3.07182 D25 1.04003 -0.00038 0.00000 -0.00987 -0.00997 1.03006 D26 3.13919 -0.00018 0.00000 -0.00975 -0.00985 3.12934 D27 -1.05621 -0.00020 0.00000 -0.00987 -0.00997 -1.06618 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.053944 0.001800 NO RMS Displacement 0.016157 0.001200 NO Predicted change in Energy=-2.359614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686229 -0.614302 0.547577 2 6 0 0.522738 0.320766 0.431884 3 6 0 1.848944 -0.320402 0.906101 4 6 0 2.709125 0.614133 1.764133 5 1 0 3.640455 0.128282 2.078004 6 1 0 2.978696 1.526440 1.217106 7 1 0 2.169114 0.920178 2.668460 8 1 0 2.427785 -0.673774 0.043066 9 1 0 1.621478 -1.218045 1.498467 10 1 0 0.623179 0.675652 -0.601915 11 1 0 0.322356 1.217365 1.035452 12 1 0 -1.604865 -0.130269 0.195795 13 1 0 -0.544428 -1.527658 -0.043803 14 1 0 -0.845538 -0.918366 1.589379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532755 0.000000 3 C 2.577211 1.547514 0.000000 4 C 3.810182 2.577060 1.532803 0.000000 5 H 4.649067 3.530852 2.187278 1.096331 0.000000 6 H 4.296826 2.846392 2.187210 1.097365 1.770287 7 H 3.873726 2.841147 2.178865 1.096851 1.772168 8 H 3.155179 2.183917 1.097615 2.167932 2.500967 9 H 2.567919 2.170891 1.099273 2.147191 2.494940 10 H 2.167917 1.097621 2.183744 3.154859 4.072534 11 H 2.147154 1.099243 2.170698 2.567398 3.644557 12 H 1.096327 2.187663 3.531216 4.650197 5.578794 13 H 1.097295 2.186731 2.843944 4.294358 4.975686 14 H 1.096897 2.178858 2.843354 3.874883 4.632317 6 7 8 9 10 6 H 0.000000 7 H 1.769012 0.000000 8 H 2.553980 3.082254 0.000000 9 H 3.074638 2.498156 1.750587 0.000000 10 H 3.095341 3.625611 2.343834 2.999049 0.000000 11 H 2.680422 2.483052 2.999011 2.798807 1.750690 12 H 4.979638 4.632540 4.071977 3.645478 2.500006 13 H 4.830093 4.550997 3.093657 2.676866 2.555263 14 H 4.554165 3.692260 3.628437 2.486813 3.082173 11 12 13 14 11 H 0.000000 12 H 2.497063 0.000000 13 H 3.074289 1.770489 0.000000 14 H 2.496429 1.771935 1.768951 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1273798 3.6548193 3.5465575 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1210354264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.91D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001762 0.001163 0.004953 Rot= 1.000000 -0.000073 0.000001 0.000224 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453805542 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451310 -0.000889560 -0.002286345 2 6 -0.000143759 0.001553410 0.002518085 3 6 -0.001487767 -0.001525582 0.002064951 4 6 0.001139143 0.000824744 -0.002071331 5 1 -0.000006387 0.000028249 0.000017229 6 1 -0.000005981 0.000008898 -0.000006467 7 1 -0.000001634 0.000006925 0.000011540 8 1 -0.000001005 0.000046619 -0.000052106 9 1 -0.000012704 -0.000032549 -0.000062655 10 1 0.000034322 -0.000026340 -0.000034918 11 1 0.000018328 0.000030551 -0.000043905 12 1 0.000015129 -0.000005483 -0.000009768 13 1 -0.000003011 -0.000004175 -0.000022965 14 1 0.000004017 -0.000015707 -0.000021347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518085 RMS 0.000846413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297556 RMS 0.000491271 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.36D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 4.0363D+00 4.7679D-01 Trust test= 9.97D-01 RLast= 1.59D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00292 0.01283 0.03915 0.04079 Eigenvalues --- 0.04192 0.04812 0.04816 0.04950 0.05259 Eigenvalues --- 0.07321 0.07775 0.09292 0.12362 0.12716 Eigenvalues --- 0.12833 0.13833 0.14681 0.15800 0.16424 Eigenvalues --- 0.18983 0.23365 0.28393 0.28932 0.31202 Eigenvalues --- 0.32961 0.33084 0.33328 0.33439 0.33562 Eigenvalues --- 0.33728 0.34000 0.34050 0.34509 0.34709 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72453383D-07 EMin= 2.66548431D-03 Quartic linear search produced a step of 0.02467. Iteration 1 RMS(Cart)= 0.00074318 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89649 0.00001 0.00000 0.00002 0.00003 2.89651 R2 2.07176 -0.00001 0.00000 -0.00001 -0.00001 2.07174 R3 2.07359 0.00001 0.00000 0.00001 0.00000 2.07359 R4 2.07284 -0.00001 0.00000 -0.00003 -0.00003 2.07281 R5 2.92438 -0.00007 0.00007 -0.00014 -0.00007 2.92431 R6 2.07420 0.00003 -0.00001 0.00011 0.00011 2.07431 R7 2.07727 0.00000 0.00000 -0.00005 -0.00005 2.07722 R8 2.89658 0.00000 0.00000 -0.00007 -0.00007 2.89651 R9 2.07419 0.00003 -0.00001 0.00011 0.00010 2.07430 R10 2.07732 0.00000 0.00000 -0.00004 -0.00005 2.07728 R11 2.07176 -0.00001 0.00000 -0.00003 -0.00003 2.07174 R12 2.07372 0.00001 0.00000 0.00003 0.00003 2.07374 R13 2.07275 0.00000 0.00000 0.00002 0.00002 2.07277 A1 1.94696 -0.00002 0.00000 -0.00008 -0.00008 1.94688 A2 1.94463 0.00001 -0.00001 -0.00011 -0.00012 1.94451 A3 1.93409 0.00001 0.00000 0.00020 0.00020 1.93429 A4 1.87847 0.00000 0.00001 -0.00009 -0.00008 1.87840 A5 1.88120 0.00001 0.00000 0.00003 0.00002 1.88123 A6 1.87539 0.00000 0.00000 0.00005 0.00005 1.87544 A7 1.98238 -0.00006 0.00002 -0.00033 -0.00031 1.98208 A8 1.91826 -0.00087 -0.00066 0.00024 -0.00042 1.91784 A9 1.88848 0.00095 0.00062 0.00018 0.00080 1.88928 A10 1.92214 0.00002 0.00006 -0.00064 -0.00059 1.92155 A11 1.90277 0.00001 0.00000 0.00060 0.00060 1.90336 A12 1.84430 -0.00002 -0.00002 -0.00001 -0.00002 1.84428 A13 1.98216 -0.00001 0.00001 -0.00009 -0.00008 1.98208 A14 1.92238 0.00001 0.00006 -0.00081 -0.00075 1.92163 A15 1.90300 -0.00003 0.00001 0.00033 0.00034 1.90333 A16 1.91823 -0.00089 -0.00065 0.00018 -0.00047 1.91776 A17 1.88844 0.00096 0.00061 0.00039 0.00101 1.88945 A18 1.84412 -0.00001 -0.00002 0.00003 0.00001 1.84414 A19 1.94636 0.00003 -0.00001 0.00028 0.00028 1.94663 A20 1.94516 -0.00003 -0.00001 -0.00035 -0.00036 1.94481 A21 1.93409 0.00001 0.00000 0.00022 0.00022 1.93431 A22 1.87807 -0.00001 0.00001 -0.00006 -0.00005 1.87802 A23 1.88162 -0.00002 0.00000 -0.00007 -0.00007 1.88155 A24 1.87546 0.00000 0.00000 -0.00003 -0.00003 1.87543 D1 -3.13349 0.00044 0.00020 -0.00083 -0.00063 -3.13413 D2 -0.97135 -0.00024 -0.00022 -0.00173 -0.00195 -0.97330 D3 1.03454 -0.00020 -0.00024 -0.00151 -0.00176 1.03278 D4 -1.03366 0.00043 0.00021 -0.00107 -0.00087 -1.03452 D5 1.12848 -0.00025 -0.00022 -0.00197 -0.00218 1.12630 D6 3.13437 -0.00021 -0.00024 -0.00175 -0.00199 3.13238 D7 1.05357 0.00044 0.00020 -0.00095 -0.00075 1.05282 D8 -3.06747 -0.00024 -0.00022 -0.00184 -0.00206 -3.06953 D9 -1.06158 -0.00020 -0.00024 -0.00163 -0.00187 -1.06346 D10 -2.38761 -0.00230 0.00000 0.00000 0.00000 -2.38761 D11 1.73556 -0.00113 0.00081 0.00045 0.00126 1.73682 D12 -0.28051 -0.00110 0.00079 0.00068 0.00147 -0.27904 D13 1.73554 -0.00113 0.00081 0.00042 0.00122 1.73677 D14 -0.42447 0.00004 0.00161 0.00087 0.00248 -0.42199 D15 -2.44054 0.00007 0.00160 0.00109 0.00269 -2.43784 D16 -0.28048 -0.00112 0.00080 0.00044 0.00124 -0.27924 D17 -2.44049 0.00005 0.00161 0.00089 0.00250 -2.43799 D18 1.82663 0.00008 0.00159 0.00112 0.00271 1.82934 D19 -3.13784 0.00044 0.00020 -0.00021 -0.00001 -3.13785 D20 -1.03857 0.00044 0.00020 -0.00033 -0.00013 -1.03870 D21 1.04910 0.00043 0.00020 -0.00045 -0.00025 1.04884 D22 -0.97557 -0.00024 -0.00022 -0.00120 -0.00142 -0.97699 D23 1.12370 -0.00024 -0.00022 -0.00132 -0.00154 1.12216 D24 -3.07182 -0.00025 -0.00022 -0.00144 -0.00166 -3.07348 D25 1.03006 -0.00020 -0.00025 -0.00085 -0.00110 1.02896 D26 3.12934 -0.00020 -0.00024 -0.00097 -0.00122 3.12812 D27 -1.06618 -0.00020 -0.00025 -0.00109 -0.00134 -1.06752 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002369 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-3.576065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686152 -0.614267 0.547909 2 6 0 0.522741 0.320902 0.432078 3 6 0 1.848757 -0.320485 0.906416 4 6 0 2.708951 0.613996 1.764427 5 1 0 3.640252 0.128309 2.078590 6 1 0 2.978608 1.526040 1.216978 7 1 0 2.168977 0.920536 2.668622 8 1 0 2.427613 -0.672614 0.042812 9 1 0 1.621484 -1.218934 1.497584 10 1 0 0.623549 0.674399 -0.602221 11 1 0 0.322595 1.218372 1.034379 12 1 0 -1.604902 -0.130062 0.196682 13 1 0 -0.544545 -1.527238 -0.044115 14 1 0 -0.845119 -0.918955 1.589566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532769 0.000000 3 C 2.576936 1.547479 0.000000 4 C 3.809891 2.576930 1.532765 0.000000 5 H 4.648889 3.530859 2.187432 1.096317 0.000000 6 H 4.296397 2.845998 2.186930 1.097379 1.770254 7 H 3.873604 2.841089 2.179001 1.096863 1.772120 8 H 3.155005 2.183378 1.097671 2.167596 2.501272 9 H 2.567623 2.171091 1.099247 2.147888 2.495608 10 H 2.167666 1.097678 2.183327 3.154928 4.072524 11 H 2.147740 1.099217 2.171089 2.567671 3.644922 12 H 1.096320 2.187613 3.530970 4.649815 5.578528 13 H 1.097297 2.186660 2.843881 4.294292 4.975865 14 H 1.096884 2.179006 2.842856 3.874523 4.631896 6 7 8 9 10 6 H 0.000000 7 H 1.769014 0.000000 8 H 2.552712 3.082191 0.000000 9 H 3.074965 2.499683 1.750620 0.000000 10 H 3.095332 3.625928 2.342042 2.998294 0.000000 11 H 2.680001 2.483664 2.998355 2.800381 1.750697 12 H 4.979181 4.632107 4.071759 3.645210 2.500280 13 H 4.829644 4.551236 3.093810 2.676484 2.554042 14 H 4.553868 3.692272 3.628210 2.486479 3.082158 11 12 13 14 11 H 0.000000 12 H 2.497050 0.000000 13 H 3.074647 1.770435 0.000000 14 H 2.497991 1.771934 1.768973 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1245361 3.6552751 3.5469908 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1234444111 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000056 0.000030 0.000290 Rot= 1.000000 0.000000 0.000006 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453805907 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420671 -0.000826429 -0.002273690 2 6 -0.000144557 0.001472516 0.002378503 3 6 -0.001398304 -0.001476028 0.001922855 4 6 0.001120099 0.000825980 -0.002020275 5 1 -0.000002553 0.000009954 0.000008880 6 1 -0.000008240 0.000006298 0.000008238 7 1 -0.000007883 -0.000001171 0.000007410 8 1 0.000003597 0.000007877 -0.000001459 9 1 0.000000448 0.000003249 -0.000006113 10 1 0.000004528 0.000003191 0.000002348 11 1 -0.000002825 -0.000003119 0.000002725 12 1 0.000002131 -0.000009380 -0.000009490 13 1 0.000007811 -0.000003242 -0.000010073 14 1 0.000005077 -0.000009698 -0.000009856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378503 RMS 0.000812506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232588 RMS 0.000476917 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.65D-07 DEPred=-3.58D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.63D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00267 0.00293 0.01281 0.03919 0.04080 Eigenvalues --- 0.04192 0.04807 0.04816 0.04948 0.05258 Eigenvalues --- 0.07327 0.07688 0.09298 0.12347 0.12701 Eigenvalues --- 0.12833 0.13824 0.14637 0.15800 0.16420 Eigenvalues --- 0.18978 0.23356 0.28329 0.28911 0.31187 Eigenvalues --- 0.32961 0.33064 0.33323 0.33440 0.33559 Eigenvalues --- 0.33728 0.34001 0.34043 0.34508 0.34724 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.61047053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01300 -0.01300 Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 0.00000 0.00000 -0.00001 -0.00001 2.89650 R2 2.07174 0.00000 0.00000 0.00000 0.00000 2.07175 R3 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R4 2.07281 0.00000 0.00000 -0.00001 -0.00001 2.07280 R5 2.92431 0.00000 0.00000 0.00001 0.00000 2.92432 R6 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R7 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 R8 2.89651 0.00000 0.00000 0.00000 0.00000 2.89651 R9 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R10 2.07728 0.00000 0.00000 -0.00001 -0.00001 2.07727 R11 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R12 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R13 2.07277 0.00000 0.00000 0.00001 0.00001 2.07278 A1 1.94688 0.00000 0.00000 0.00001 0.00001 1.94689 A2 1.94451 0.00000 0.00000 -0.00001 -0.00001 1.94450 A3 1.93429 0.00000 0.00000 -0.00001 -0.00001 1.93429 A4 1.87840 0.00000 0.00000 -0.00002 -0.00002 1.87837 A5 1.88123 0.00000 0.00000 0.00003 0.00003 1.88126 A6 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A7 1.98208 0.00000 0.00000 -0.00001 -0.00001 1.98207 A8 1.91784 -0.00088 -0.00001 0.00003 0.00003 1.91787 A9 1.88928 0.00090 0.00001 0.00002 0.00003 1.88930 A10 1.92155 0.00003 -0.00001 -0.00002 -0.00003 1.92152 A11 1.90336 -0.00002 0.00001 -0.00002 -0.00001 1.90335 A12 1.84428 -0.00001 0.00000 0.00000 0.00000 1.84428 A13 1.98208 0.00000 0.00000 -0.00004 -0.00004 1.98203 A14 1.92163 0.00004 -0.00001 0.00001 0.00000 1.92163 A15 1.90333 -0.00002 0.00000 -0.00003 -0.00003 1.90331 A16 1.91776 -0.00088 -0.00001 0.00003 0.00003 1.91778 A17 1.88945 0.00090 0.00001 0.00002 0.00004 1.88949 A18 1.84414 -0.00001 0.00000 0.00001 0.00001 1.84415 A19 1.94663 0.00001 0.00000 0.00006 0.00006 1.94669 A20 1.94481 0.00000 0.00000 -0.00002 -0.00003 1.94478 A21 1.93431 0.00000 0.00000 -0.00001 -0.00001 1.93430 A22 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A23 1.88155 0.00000 0.00000 -0.00002 -0.00002 1.88153 A24 1.87543 0.00000 0.00000 -0.00001 -0.00001 1.87542 D1 -3.13413 0.00042 -0.00001 0.00006 0.00006 -3.13407 D2 -0.97330 -0.00022 -0.00003 0.00006 0.00003 -0.97327 D3 1.03278 -0.00020 -0.00002 0.00009 0.00007 1.03284 D4 -1.03452 0.00041 -0.00001 0.00004 0.00002 -1.03450 D5 1.12630 -0.00022 -0.00003 0.00003 0.00000 1.12630 D6 3.13238 -0.00020 -0.00003 0.00006 0.00003 3.13241 D7 1.05282 0.00041 -0.00001 0.00002 0.00001 1.05284 D8 -3.06953 -0.00022 -0.00003 0.00001 -0.00001 -3.06955 D9 -1.06346 -0.00020 -0.00002 0.00005 0.00002 -1.06343 D10 -2.38761 -0.00223 0.00000 0.00000 0.00000 -2.38761 D11 1.73682 -0.00110 0.00002 -0.00002 0.00000 1.73682 D12 -0.27904 -0.00110 0.00002 -0.00002 0.00000 -0.27904 D13 1.73677 -0.00110 0.00002 -0.00002 -0.00001 1.73676 D14 -0.42199 0.00003 0.00003 -0.00004 -0.00001 -0.42199 D15 -2.43784 0.00003 0.00004 -0.00004 -0.00001 -2.43785 D16 -0.27924 -0.00110 0.00002 0.00000 0.00001 -0.27922 D17 -2.43799 0.00003 0.00003 -0.00002 0.00001 -2.43798 D18 1.82934 0.00003 0.00004 -0.00002 0.00001 1.82935 D19 -3.13785 0.00041 0.00000 0.00000 0.00000 -3.13785 D20 -1.03870 0.00041 0.00000 0.00003 0.00002 -1.03867 D21 1.04884 0.00041 0.00000 -0.00001 -0.00001 1.04883 D22 -0.97699 -0.00022 -0.00002 0.00000 -0.00001 -0.97701 D23 1.12216 -0.00022 -0.00002 0.00003 0.00001 1.12217 D24 -3.07348 -0.00022 -0.00002 0.00000 -0.00002 -3.07351 D25 1.02896 -0.00020 -0.00001 0.00005 0.00004 1.02900 D26 3.12812 -0.00020 -0.00002 0.00007 0.00006 3.12818 D27 -1.06752 -0.00020 -0.00002 0.00004 0.00003 -1.06750 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-4.905961D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0992 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5478 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4122 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8268 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6241 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7864 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4547 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5648 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.8842 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 108.2476 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 110.0968 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0546 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6694 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5646 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.1012 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.053 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.8794 -DE/DX = -0.0009 ! ! A17 A(4,3,9) 108.2575 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.6612 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5338 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4291 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8279 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6025 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8047 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.454 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.5721 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -55.766 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 59.1739 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -59.2738 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.5324 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 179.4722 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.3224 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -175.8714 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -60.9315 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -136.8002 -DE/DX = -0.0022 ! ! D11 D(1,2,3,8) 99.5124 -DE/DX = -0.0011 ! ! D12 D(1,2,3,9) -15.9876 -DE/DX = -0.0011 ! ! D13 D(10,2,3,4) 99.5094 -DE/DX = -0.0011 ! ! D14 D(10,2,3,8) -24.178 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -139.6781 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -15.999 -DE/DX = -0.0011 ! ! D17 D(11,2,3,8) -139.6864 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 104.8135 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.7858 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -59.513 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.0943 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -55.9777 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 64.2951 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.0976 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 58.9553 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 179.2281 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -61.1646 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00916822 RMS(Int)= 0.00636944 Iteration 2 RMS(Cart)= 0.00006190 RMS(Int)= 0.00636935 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636935 Iteration 1 RMS(Cart)= 0.00604093 RMS(Int)= 0.00418884 Iteration 2 RMS(Cart)= 0.00397811 RMS(Int)= 0.00463651 Iteration 3 RMS(Cart)= 0.00261871 RMS(Int)= 0.00532937 Iteration 4 RMS(Cart)= 0.00172342 RMS(Int)= 0.00589971 Iteration 5 RMS(Cart)= 0.00113403 RMS(Int)= 0.00631071 Iteration 6 RMS(Cart)= 0.00074613 RMS(Int)= 0.00659353 Iteration 7 RMS(Cart)= 0.00049088 RMS(Int)= 0.00678426 Iteration 8 RMS(Cart)= 0.00032293 RMS(Int)= 0.00691158 Iteration 9 RMS(Cart)= 0.00021244 RMS(Int)= 0.00699608 Iteration 10 RMS(Cart)= 0.00013975 RMS(Int)= 0.00705198 Iteration 11 RMS(Cart)= 0.00009193 RMS(Int)= 0.00708889 Iteration 12 RMS(Cart)= 0.00006048 RMS(Int)= 0.00711322 Iteration 13 RMS(Cart)= 0.00003978 RMS(Int)= 0.00712925 Iteration 14 RMS(Cart)= 0.00002617 RMS(Int)= 0.00713981 Iteration 15 RMS(Cart)= 0.00001721 RMS(Int)= 0.00714675 Iteration 16 RMS(Cart)= 0.00001132 RMS(Int)= 0.00715133 Iteration 17 RMS(Cart)= 0.00000745 RMS(Int)= 0.00715434 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715631 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00715762 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715847 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715904 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680850 -0.608257 0.563612 2 6 0 0.530631 0.317370 0.405298 3 6 0 1.859671 -0.316937 0.880704 4 6 0 2.694893 0.607968 1.773171 5 1 0 3.623663 0.123783 2.097007 6 1 0 2.968015 1.532211 1.248310 7 1 0 2.134409 0.893287 2.671863 8 1 0 2.439152 -0.667721 0.016970 9 1 0 1.637171 -1.215260 1.473868 10 1 0 0.631044 0.669532 -0.629494 11 1 0 0.325533 1.214716 1.006116 12 1 0 -1.603824 -0.125593 0.221439 13 1 0 -0.556233 -1.533399 -0.013196 14 1 0 -0.820465 -0.891700 1.614037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532819 0.000000 3 C 2.576755 1.547484 0.000000 4 C 3.786539 2.576733 1.532821 0.000000 5 H 4.627744 3.530751 2.187531 1.096320 0.000000 6 H 4.285397 2.850851 2.186986 1.097406 1.770263 7 H 3.824269 2.835683 2.179076 1.096903 1.772137 8 H 3.168086 2.182580 1.097672 2.185641 2.521131 9 H 2.563248 2.171458 1.099243 2.128972 2.475377 10 H 2.185707 1.097677 2.182509 3.167974 4.085024 11 H 2.128814 1.099217 2.171467 2.563275 3.641131 12 H 1.096325 2.187674 3.530870 4.628710 5.559367 13 H 1.097326 2.186723 2.848759 4.283267 4.966964 14 H 1.096916 2.179074 2.837474 3.825189 4.584183 6 7 8 9 10 6 H 0.000000 7 H 1.769075 0.000000 8 H 2.575965 3.094846 0.000000 9 H 3.061147 2.475562 1.750864 0.000000 10 H 3.119583 3.634437 2.339960 2.998144 0.000000 11 H 2.672484 2.479931 2.998226 2.800709 1.750938 12 H 4.970361 4.584439 4.084283 3.641429 2.520109 13 H 4.838356 4.509756 3.118115 2.669006 2.577277 14 H 4.512392 3.610603 3.636742 2.482804 3.094795 11 12 13 14 11 H 0.000000 12 H 2.476806 0.000000 13 H 3.060825 1.770430 0.000000 14 H 2.473837 1.771976 1.769034 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6766348 3.6715479 3.5830495 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1910318215 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.92D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002788 0.000425 -0.007789 Rot= 1.000000 -0.000028 -0.000001 0.000079 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453183381 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643834 -0.001947015 -0.005033930 2 6 -0.000726047 0.002820750 0.005839311 3 6 -0.003132767 -0.002832701 0.004990357 4 6 0.002713030 0.001960529 -0.004287970 5 1 0.000031275 0.000009179 0.000013347 6 1 0.000214319 0.000258314 0.000286614 7 1 -0.000241664 -0.000274735 -0.000292226 8 1 0.001369622 0.001241833 0.000864764 9 1 -0.000944281 -0.001150319 -0.001537828 10 1 -0.001604987 -0.001234716 -0.000196284 11 1 0.001695142 0.001150791 -0.000589787 12 1 -0.000031770 -0.000011358 -0.000023322 13 1 -0.000353038 -0.000268241 0.000058840 14 1 0.000367333 0.000277688 -0.000091884 ------------------------------------------------------------------- Cartesian Forces: Max 0.005839311 RMS 0.001968369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004548065 RMS 0.001127465 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00293 0.01283 0.03897 0.04083 Eigenvalues --- 0.04195 0.04807 0.04816 0.04948 0.05257 Eigenvalues --- 0.07318 0.07687 0.09302 0.12342 0.12700 Eigenvalues --- 0.12831 0.13813 0.14638 0.15800 0.16417 Eigenvalues --- 0.18948 0.23349 0.28326 0.28914 0.31166 Eigenvalues --- 0.32960 0.33063 0.33324 0.33439 0.33559 Eigenvalues --- 0.33729 0.33999 0.34044 0.34507 0.34722 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65014057D-04 EMin= 2.66603511D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01614546 RMS(Int)= 0.00026466 Iteration 2 RMS(Cart)= 0.00025241 RMS(Int)= 0.00007876 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007876 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000259 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89661 0.00015 0.00000 -0.00012 -0.00012 2.89649 R2 2.07175 0.00003 0.00000 0.00008 0.00008 2.07183 R3 2.07365 0.00015 0.00000 -0.00009 -0.00009 2.07355 R4 2.07287 -0.00020 0.00000 -0.00011 -0.00011 2.07277 R5 2.92432 0.00036 0.00000 0.00267 0.00267 2.92699 R6 2.07431 -0.00036 0.00000 -0.00024 -0.00024 2.07407 R7 2.07722 0.00030 0.00000 -0.00019 -0.00019 2.07703 R8 2.89661 0.00015 0.00000 0.00000 0.00000 2.89661 R9 2.07430 -0.00035 0.00000 -0.00018 -0.00018 2.07412 R10 2.07727 0.00030 0.00000 -0.00036 -0.00036 2.07691 R11 2.07175 0.00003 0.00000 0.00001 0.00001 2.07175 R12 2.07380 0.00013 0.00000 -0.00019 -0.00019 2.07361 R13 2.07285 -0.00019 0.00000 0.00015 0.00015 2.07299 A1 1.94690 0.00002 0.00000 0.00025 0.00025 1.94714 A2 1.94450 0.00075 0.00000 -0.00059 -0.00059 1.94391 A3 1.93429 -0.00075 0.00000 0.00021 0.00021 1.93450 A4 1.87834 -0.00026 0.00000 -0.00012 -0.00012 1.87823 A5 1.88125 0.00024 0.00000 0.00026 0.00026 1.88151 A6 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A7 1.98181 0.00029 0.00000 0.00053 0.00037 1.98218 A8 1.94272 -0.00295 0.00000 -0.02622 -0.02618 1.91653 A9 1.86403 0.00280 0.00000 0.02566 0.02568 1.88971 A10 1.92043 0.00109 0.00000 0.00182 0.00164 1.92207 A11 1.90387 -0.00111 0.00000 0.00029 0.00011 1.90398 A12 1.84464 -0.00008 0.00000 -0.00093 -0.00074 1.84391 A13 1.98178 0.00027 0.00000 -0.00001 -0.00016 1.98162 A14 1.92053 0.00109 0.00000 0.00220 0.00202 1.92255 A15 1.90383 -0.00111 0.00000 0.00014 -0.00002 1.90381 A16 1.94263 -0.00295 0.00000 -0.02613 -0.02609 1.91653 A17 1.86421 0.00282 0.00000 0.02578 0.02580 1.89001 A18 1.84451 -0.00008 0.00000 -0.00081 -0.00062 1.84389 A19 1.94670 0.00002 0.00000 0.00097 0.00097 1.94767 A20 1.94479 0.00073 0.00000 -0.00099 -0.00099 1.94379 A21 1.93431 -0.00075 0.00000 0.00014 0.00014 1.93444 A22 1.87799 -0.00025 0.00000 0.00040 0.00040 1.87839 A23 1.88152 0.00025 0.00000 -0.00037 -0.00037 1.88115 A24 1.87544 0.00000 0.00000 -0.00016 -0.00016 1.87528 D1 3.13747 0.00034 0.00000 0.00782 0.00782 -3.13790 D2 -0.96706 -0.00035 0.00000 -0.01037 -0.01026 -0.97733 D3 1.03828 -0.00036 0.00000 -0.01033 -0.01043 1.02785 D4 -1.04616 0.00053 0.00000 0.00744 0.00743 -1.03874 D5 1.13248 -0.00015 0.00000 -0.01076 -0.01065 1.12183 D6 3.13783 -0.00016 0.00000 -0.01071 -0.01082 3.12701 D7 1.04120 0.00052 0.00000 0.00718 0.00718 1.04838 D8 -3.06334 -0.00016 0.00000 -0.01101 -0.01090 -3.07424 D9 -1.05799 -0.00017 0.00000 -0.01096 -0.01107 -1.06906 D10 -2.32478 -0.00455 0.00000 0.00000 0.00000 -2.32478 D11 1.76788 -0.00171 0.00000 0.03299 0.03301 1.80089 D12 -0.24809 -0.00159 0.00000 0.03265 0.03264 -0.21545 D13 1.76782 -0.00171 0.00000 0.03300 0.03302 1.80085 D14 -0.42270 0.00113 0.00000 0.06599 0.06603 -0.35667 D15 -2.43867 0.00125 0.00000 0.06566 0.06566 -2.37301 D16 -0.24828 -0.00159 0.00000 0.03294 0.03293 -0.21535 D17 -2.43880 0.00125 0.00000 0.06593 0.06594 -2.37286 D18 1.82841 0.00137 0.00000 0.06560 0.06557 1.89398 D19 3.13369 0.00034 0.00000 0.00775 0.00774 3.14143 D20 -1.05034 0.00054 0.00000 0.00824 0.00823 -1.04211 D21 1.03720 0.00052 0.00000 0.00748 0.00747 1.04467 D22 -0.97080 -0.00035 0.00000 -0.01027 -0.01016 -0.98096 D23 1.12835 -0.00015 0.00000 -0.00978 -0.00967 1.11869 D24 -3.06730 -0.00017 0.00000 -0.01054 -0.01043 -3.07773 D25 1.03444 -0.00036 0.00000 -0.00997 -0.01008 1.02436 D26 3.13359 -0.00016 0.00000 -0.00948 -0.00959 3.12401 D27 -1.06205 -0.00017 0.00000 -0.01025 -0.01035 -1.07240 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.054613 0.001800 NO RMS Displacement 0.016130 0.001200 NO Predicted change in Energy=-2.384773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683731 -0.606162 0.567747 2 6 0 0.528789 0.318069 0.409854 3 6 0 1.858569 -0.318110 0.885300 4 6 0 2.694495 0.605940 1.777993 5 1 0 3.626888 0.124720 2.095794 6 1 0 2.960644 1.533362 1.255368 7 1 0 2.137170 0.885389 2.680581 8 1 0 2.454311 -0.639309 0.021240 9 1 0 1.636736 -1.234752 1.449635 10 1 0 0.616977 0.640632 -0.635512 11 1 0 0.341569 1.233947 0.987928 12 1 0 -1.605067 -0.125351 0.218494 13 1 0 -0.556334 -1.534232 -0.003632 14 1 0 -0.828207 -0.884143 1.618916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532755 0.000000 3 C 2.578197 1.548898 0.000000 4 C 3.787651 2.577781 1.532821 0.000000 5 H 4.631474 3.532420 2.188229 1.096324 0.000000 6 H 4.281571 2.847059 2.186200 1.097307 1.770443 7 H 3.827045 2.839883 2.179234 1.096982 1.771963 8 H 3.185448 2.185230 1.097578 2.166682 2.502488 9 H 2.560745 2.172543 1.099052 2.148213 2.495274 10 H 2.166603 1.097549 2.184858 3.184696 4.097043 11 H 2.147974 1.099115 2.172718 2.560246 3.640202 12 H 1.096366 2.187826 3.532500 4.631744 5.564183 13 H 1.097277 2.186203 2.846209 4.280468 4.965788 14 H 1.096860 2.179124 2.842068 3.828196 4.592721 6 7 8 9 10 6 H 0.000000 7 H 1.768957 0.000000 8 H 2.549499 3.081781 0.000000 9 H 3.074561 2.502131 1.750226 0.000000 10 H 3.140887 3.656140 2.333532 2.984093 0.000000 11 H 2.649666 2.492138 2.984503 2.825793 1.750266 12 H 4.967107 4.592145 4.096537 3.640846 2.500706 13 H 4.833668 4.507163 3.140938 2.647872 2.550679 14 H 4.509089 3.612732 3.658885 2.495501 3.081548 11 12 13 14 11 H 0.000000 12 H 2.495818 0.000000 13 H 3.074449 1.770347 0.000000 14 H 2.500565 1.772134 1.768952 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6771914 3.6680120 3.5793780 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1528554434 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001758 0.001265 0.005067 Rot= 1.000000 -0.000079 -0.000008 0.000266 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453423738 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346562 -0.000824230 -0.002122343 2 6 0.000015555 0.001440035 0.002167394 3 6 -0.001353084 -0.001397750 0.001779373 4 6 0.000980838 0.000844167 -0.001745150 5 1 -0.000008390 -0.000036369 -0.000033554 6 1 0.000019212 0.000011541 0.000017985 7 1 0.000003430 0.000005585 -0.000025630 8 1 0.000023978 0.000071640 -0.000000244 9 1 0.000027590 -0.000072485 -0.000027577 10 1 -0.000047313 -0.000056859 -0.000033833 11 1 0.000008341 0.000033047 -0.000055251 12 1 0.000009971 0.000008312 0.000041764 13 1 0.000011279 -0.000007217 0.000009597 14 1 -0.000037970 -0.000019416 0.000027469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167394 RMS 0.000752431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009482 RMS 0.000430133 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-04 DEPred=-2.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.0363D+00 4.8375D-01 Trust test= 1.01D+00 RLast= 1.61D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00293 0.01265 0.03919 0.04078 Eigenvalues --- 0.04192 0.04807 0.04815 0.04947 0.05258 Eigenvalues --- 0.07329 0.07686 0.09328 0.12346 0.12701 Eigenvalues --- 0.12834 0.13822 0.14628 0.15825 0.16422 Eigenvalues --- 0.18980 0.23354 0.28331 0.28910 0.31187 Eigenvalues --- 0.32959 0.33055 0.33327 0.33439 0.33559 Eigenvalues --- 0.33728 0.34002 0.34042 0.34509 0.34728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54746950D-07 EMin= 2.66544403D-03 Quartic linear search produced a step of 0.03759. Iteration 1 RMS(Cart)= 0.00102113 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89649 0.00003 0.00000 0.00013 0.00013 2.89661 R2 2.07183 -0.00001 0.00000 -0.00004 -0.00004 2.07179 R3 2.07355 -0.00001 0.00000 -0.00004 -0.00005 2.07351 R4 2.07277 0.00004 0.00000 0.00014 0.00014 2.07290 R5 2.92699 -0.00002 0.00010 -0.00022 -0.00012 2.92688 R6 2.07407 0.00001 -0.00001 0.00008 0.00007 2.07413 R7 2.07703 0.00000 -0.00001 -0.00003 -0.00004 2.07699 R8 2.89661 -0.00001 0.00000 -0.00005 -0.00005 2.89656 R9 2.07412 -0.00001 -0.00001 0.00005 0.00004 2.07416 R10 2.07691 0.00004 -0.00001 0.00008 0.00007 2.07698 R11 2.07175 0.00000 0.00000 0.00002 0.00002 2.07177 R12 2.07361 0.00000 -0.00001 -0.00001 -0.00002 2.07359 R13 2.07299 -0.00003 0.00001 -0.00008 -0.00007 2.07292 A1 1.94714 -0.00002 0.00001 -0.00020 -0.00019 1.94695 A2 1.94391 0.00000 -0.00002 -0.00004 -0.00007 1.94384 A3 1.93450 0.00004 0.00001 0.00037 0.00038 1.93488 A4 1.87823 0.00002 0.00000 0.00033 0.00032 1.87855 A5 1.88151 -0.00003 0.00001 -0.00041 -0.00040 1.88111 A6 1.87546 -0.00002 0.00000 -0.00005 -0.00005 1.87541 A7 1.98218 0.00002 0.00001 0.00005 0.00005 1.98223 A8 1.91653 -0.00084 -0.00098 -0.00028 -0.00127 1.91527 A9 1.88971 0.00081 0.00097 -0.00020 0.00077 1.89048 A10 1.92207 0.00005 0.00006 -0.00025 -0.00020 1.92187 A11 1.90398 -0.00002 0.00000 0.00073 0.00073 1.90471 A12 1.84391 -0.00001 -0.00003 -0.00004 -0.00006 1.84385 A13 1.98162 0.00008 -0.00001 0.00058 0.00057 1.98219 A14 1.92255 0.00000 0.00008 -0.00074 -0.00067 1.92187 A15 1.90381 -0.00002 0.00000 0.00070 0.00069 1.90450 A16 1.91653 -0.00083 -0.00098 -0.00020 -0.00118 1.91535 A17 1.89001 0.00079 0.00097 -0.00025 0.00072 1.89073 A18 1.84389 0.00000 -0.00002 -0.00011 -0.00012 1.84376 A19 1.94767 -0.00010 0.00004 -0.00081 -0.00077 1.94690 A20 1.94379 0.00005 -0.00004 0.00022 0.00018 1.94398 A21 1.93444 0.00001 0.00001 0.00035 0.00036 1.93480 A22 1.87839 0.00001 0.00001 -0.00004 -0.00003 1.87836 A23 1.88115 0.00004 -0.00001 0.00022 0.00021 1.88135 A24 1.87528 -0.00002 -0.00001 0.00008 0.00008 1.87536 D1 -3.13790 0.00036 0.00029 -0.00140 -0.00111 -3.13900 D2 -0.97733 -0.00020 -0.00039 -0.00192 -0.00230 -0.97962 D3 1.02785 -0.00021 -0.00039 -0.00222 -0.00262 1.02523 D4 -1.03874 0.00037 0.00028 -0.00115 -0.00087 -1.03961 D5 1.12183 -0.00019 -0.00040 -0.00167 -0.00206 1.11977 D6 3.12701 -0.00019 -0.00041 -0.00197 -0.00238 3.12463 D7 1.04838 0.00038 0.00027 -0.00099 -0.00073 1.04765 D8 -3.07424 -0.00018 -0.00041 -0.00151 -0.00192 -3.07615 D9 -1.06906 -0.00018 -0.00042 -0.00182 -0.00224 -1.07129 D10 -2.32478 -0.00201 0.00000 0.00000 0.00000 -2.32478 D11 1.80089 -0.00097 0.00124 0.00041 0.00166 1.80254 D12 -0.21545 -0.00097 0.00123 0.00056 0.00179 -0.21367 D13 1.80085 -0.00096 0.00124 0.00054 0.00178 1.80263 D14 -0.35667 0.00007 0.00248 0.00095 0.00343 -0.35323 D15 -2.37301 0.00008 0.00247 0.00110 0.00356 -2.36944 D16 -0.21535 -0.00098 0.00124 0.00030 0.00154 -0.21381 D17 -2.37286 0.00006 0.00248 0.00072 0.00320 -2.36967 D18 1.89398 0.00007 0.00246 0.00086 0.00333 1.89731 D19 3.14143 0.00039 0.00029 -0.00030 -0.00001 3.14142 D20 -1.04211 0.00037 0.00031 -0.00076 -0.00045 -1.04256 D21 1.04467 0.00040 0.00028 -0.00027 0.00001 1.04467 D22 -0.98096 -0.00019 -0.00038 -0.00101 -0.00139 -0.98235 D23 1.11869 -0.00021 -0.00036 -0.00147 -0.00182 1.11686 D24 -3.07773 -0.00018 -0.00039 -0.00098 -0.00137 -3.07910 D25 1.02436 -0.00020 -0.00038 -0.00138 -0.00177 1.02259 D26 3.12401 -0.00021 -0.00036 -0.00184 -0.00220 3.12180 D27 -1.07240 -0.00019 -0.00039 -0.00136 -0.00175 -1.07416 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003729 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-6.288923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683902 -0.606261 0.567869 2 6 0 0.528619 0.318079 0.409966 3 6 0 1.858347 -0.317758 0.885810 4 6 0 2.694574 0.606021 1.778456 5 1 0 3.626613 0.123803 2.095820 6 1 0 2.961486 1.533211 1.255827 7 1 0 2.137684 0.885859 2.681145 8 1 0 2.454525 -0.637343 0.021425 9 1 0 1.637362 -1.235403 1.448919 10 1 0 0.616575 0.638659 -0.636067 11 1 0 0.341284 1.235042 0.986241 12 1 0 -1.605264 -0.125053 0.219294 13 1 0 -0.556628 -1.534046 -0.003951 14 1 0 -0.828465 -0.884810 1.618952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532822 0.000000 3 C 2.578245 1.548836 0.000000 4 C 3.788040 2.578185 1.532795 0.000000 5 H 4.631216 3.532338 2.187662 1.096335 0.000000 6 H 4.282461 2.847958 2.186302 1.097299 1.770428 7 H 3.828016 2.840725 2.179438 1.096943 1.772074 8 H 3.185795 2.184699 1.097600 2.165811 2.501249 9 H 2.561315 2.173026 1.099089 2.148751 2.494601 10 H 2.165762 1.097585 2.184683 3.185760 4.097391 11 H 2.148590 1.099095 2.173190 2.561493 3.641346 12 H 1.096346 2.187734 3.532418 4.631853 5.563795 13 H 1.097252 2.186197 2.846600 4.281025 4.965582 14 H 1.096934 2.179511 2.842182 3.828814 4.592648 6 7 8 9 10 6 H 0.000000 7 H 1.768968 0.000000 8 H 2.547952 3.081338 0.000000 9 H 3.075030 2.503688 1.750192 0.000000 10 H 3.142944 3.657701 2.332067 2.983501 0.000000 11 H 2.650856 2.494330 2.983703 2.827895 1.750240 12 H 4.967841 4.592637 4.096765 3.641357 2.500293 13 H 4.834484 4.508326 3.141936 2.648323 2.548847 14 H 4.510256 3.614078 3.659420 2.496423 3.081267 11 12 13 14 11 H 0.000000 12 H 2.495419 0.000000 13 H 3.074830 1.770519 0.000000 14 H 2.502481 1.771917 1.768960 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6799591 3.6672419 3.5787247 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1478847546 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.97D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000070 0.000044 0.000259 Rot= 1.000000 0.000003 0.000019 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453424377 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328779 -0.000765621 -0.001944595 2 6 -0.000066060 0.001351216 0.002018043 3 6 -0.001223546 -0.001356560 0.001605644 4 6 0.000963009 0.000773263 -0.001689869 5 1 -0.000004595 0.000005679 0.000002866 6 1 -0.000004238 0.000005298 0.000003779 7 1 -0.000004668 0.000005581 0.000000961 8 1 0.000005116 0.000005945 0.000004147 9 1 0.000001743 0.000001215 0.000003215 10 1 -0.000000177 -0.000001978 -0.000001541 11 1 -0.000000175 -0.000003944 0.000001498 12 1 0.000000371 -0.000008959 -0.000002655 13 1 0.000008388 -0.000004182 -0.000001439 14 1 -0.000003948 -0.000006953 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018043 RMS 0.000701619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910346 RMS 0.000408037 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.38D-07 DEPred=-6.29D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.08D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00265 0.00293 0.01281 0.03914 0.04080 Eigenvalues --- 0.04195 0.04805 0.04816 0.04931 0.05249 Eigenvalues --- 0.07342 0.07669 0.09315 0.12323 0.12682 Eigenvalues --- 0.12834 0.13826 0.14495 0.15830 0.16418 Eigenvalues --- 0.19017 0.23312 0.28318 0.28895 0.31181 Eigenvalues --- 0.32958 0.33044 0.33319 0.33443 0.33555 Eigenvalues --- 0.33728 0.34000 0.34036 0.34504 0.34721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.38305585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00669 -0.00669 Iteration 1 RMS(Cart)= 0.00007381 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89661 0.00001 0.00000 0.00001 0.00001 2.89663 R2 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R3 2.07351 0.00000 0.00000 -0.00001 -0.00001 2.07350 R4 2.07290 0.00000 0.00000 0.00001 0.00001 2.07292 R5 2.92688 0.00000 0.00000 -0.00002 -0.00002 2.92685 R6 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R7 2.07699 0.00000 0.00000 0.00000 0.00000 2.07699 R8 2.89656 0.00000 0.00000 0.00001 0.00001 2.89657 R9 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R10 2.07698 0.00000 0.00000 0.00000 0.00001 2.07698 R11 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R12 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R13 2.07292 0.00000 0.00000 -0.00001 -0.00001 2.07292 A1 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A2 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A3 1.93488 0.00000 0.00000 0.00003 0.00003 1.93491 A4 1.87855 0.00000 0.00000 0.00002 0.00002 1.87857 A5 1.88111 0.00000 0.00000 -0.00004 -0.00004 1.88106 A6 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A7 1.98223 0.00001 0.00000 0.00007 0.00007 1.98230 A8 1.91527 -0.00076 -0.00001 -0.00001 -0.00002 1.91525 A9 1.89048 0.00077 0.00001 -0.00001 -0.00001 1.89047 A10 1.92187 0.00003 0.00000 0.00002 0.00002 1.92189 A11 1.90471 -0.00003 0.00000 -0.00008 -0.00007 1.90464 A12 1.84385 0.00000 0.00000 0.00001 0.00001 1.84386 A13 1.98219 0.00000 0.00000 0.00000 0.00000 1.98219 A14 1.92187 0.00003 0.00000 0.00003 0.00002 1.92190 A15 1.90450 -0.00002 0.00000 -0.00001 -0.00001 1.90449 A16 1.91535 -0.00076 -0.00001 -0.00002 -0.00002 1.91533 A17 1.89073 0.00077 0.00000 -0.00001 0.00000 1.89073 A18 1.84376 -0.00001 0.00000 0.00001 0.00001 1.84378 A19 1.94690 -0.00001 -0.00001 -0.00006 -0.00006 1.94684 A20 1.94398 0.00000 0.00000 0.00000 0.00000 1.94398 A21 1.93480 0.00000 0.00000 0.00004 0.00004 1.93484 A22 1.87836 0.00000 0.00000 0.00000 0.00000 1.87836 A23 1.88135 0.00000 0.00000 0.00001 0.00001 1.88136 A24 1.87536 0.00000 0.00000 0.00001 0.00001 1.87537 D1 -3.13900 0.00035 -0.00001 -0.00001 -0.00002 -3.13902 D2 -0.97962 -0.00018 -0.00002 0.00005 0.00004 -0.97959 D3 1.02523 -0.00017 -0.00002 0.00005 0.00003 1.02526 D4 -1.03961 0.00035 -0.00001 0.00000 0.00000 -1.03961 D5 1.11977 -0.00018 -0.00001 0.00007 0.00006 1.11983 D6 3.12463 -0.00017 -0.00002 0.00007 0.00005 3.12468 D7 1.04765 0.00035 0.00000 0.00002 0.00002 1.04767 D8 -3.07615 -0.00018 -0.00001 0.00009 0.00008 -3.07608 D9 -1.07129 -0.00017 -0.00001 0.00008 0.00007 -1.07123 D10 -2.32478 -0.00191 0.00000 0.00000 0.00000 -2.32478 D11 1.80254 -0.00094 0.00001 0.00000 0.00001 1.80256 D12 -0.21367 -0.00094 0.00001 -0.00002 -0.00001 -0.21368 D13 1.80263 -0.00094 0.00001 -0.00005 -0.00004 1.80259 D14 -0.35323 0.00002 0.00002 -0.00005 -0.00003 -0.35326 D15 -2.36944 0.00002 0.00002 -0.00007 -0.00005 -2.36949 D16 -0.21381 -0.00094 0.00001 -0.00003 -0.00001 -0.21382 D17 -2.36967 0.00003 0.00002 -0.00002 0.00000 -2.36967 D18 1.89731 0.00003 0.00002 -0.00005 -0.00002 1.89728 D19 3.14142 0.00035 0.00000 -0.00015 -0.00015 3.14127 D20 -1.04256 0.00035 0.00000 -0.00019 -0.00019 -1.04275 D21 1.04467 0.00035 0.00000 -0.00015 -0.00015 1.04452 D22 -0.98235 -0.00018 -0.00001 -0.00013 -0.00014 -0.98248 D23 1.11686 -0.00019 -0.00001 -0.00017 -0.00018 1.11668 D24 -3.07910 -0.00018 -0.00001 -0.00013 -0.00014 -3.07923 D25 1.02259 -0.00017 -0.00001 -0.00012 -0.00013 1.02246 D26 3.12180 -0.00017 -0.00001 -0.00016 -0.00018 3.12162 D27 -1.07416 -0.00017 -0.00001 -0.00012 -0.00014 -1.07429 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.161823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5488 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5522 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.374 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8602 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.633 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7796 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4532 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5734 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7367 -DE/DX = -0.0008 ! ! A9 A(1,2,11) 108.3162 -DE/DX = 0.0008 ! ! A10 A(3,2,10) 110.1149 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.132 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6448 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5709 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.1152 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1196 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7415 -DE/DX = -0.0008 ! ! A17 A(4,3,9) 108.3308 -DE/DX = 0.0008 ! ! A18 A(8,3,9) 105.6399 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.549 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3816 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8558 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6223 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7935 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.45 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.8516 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -56.1284 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 58.7416 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -59.5651 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 64.158 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 179.028 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 60.0262 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -176.2506 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -61.3807 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -133.2002 -DE/DX = -0.0019 ! ! D11 D(1,2,3,8) 103.2782 -DE/DX = -0.0009 ! ! D12 D(1,2,3,9) -12.2421 -DE/DX = -0.0009 ! ! D13 D(10,2,3,4) 103.2828 -DE/DX = -0.0009 ! ! D14 D(10,2,3,8) -20.2388 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -135.7591 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -12.2502 -DE/DX = -0.0009 ! ! D17 D(11,2,3,8) -135.7719 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 108.7078 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9902 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -59.734 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 59.8553 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -56.2844 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 63.9914 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.4193 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 58.5903 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 178.8661 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -61.5446 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00919311 RMS(Int)= 0.00636900 Iteration 2 RMS(Cart)= 0.00006126 RMS(Int)= 0.00636891 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636891 Iteration 1 RMS(Cart)= 0.00605694 RMS(Int)= 0.00418796 Iteration 2 RMS(Cart)= 0.00398833 RMS(Int)= 0.00463558 Iteration 3 RMS(Cart)= 0.00262515 RMS(Int)= 0.00532825 Iteration 4 RMS(Cart)= 0.00172745 RMS(Int)= 0.00589835 Iteration 5 RMS(Cart)= 0.00113653 RMS(Int)= 0.00630910 Iteration 6 RMS(Cart)= 0.00074767 RMS(Int)= 0.00659171 Iteration 7 RMS(Cart)= 0.00049182 RMS(Int)= 0.00678227 Iteration 8 RMS(Cart)= 0.00032351 RMS(Int)= 0.00690945 Iteration 9 RMS(Cart)= 0.00021279 RMS(Int)= 0.00699385 Iteration 10 RMS(Cart)= 0.00013996 RMS(Int)= 0.00704967 Iteration 11 RMS(Cart)= 0.00009205 RMS(Int)= 0.00708652 Iteration 12 RMS(Cart)= 0.00006055 RMS(Int)= 0.00711081 Iteration 13 RMS(Cart)= 0.00003982 RMS(Int)= 0.00712681 Iteration 14 RMS(Cart)= 0.00002619 RMS(Int)= 0.00713735 Iteration 15 RMS(Cart)= 0.00001723 RMS(Int)= 0.00714428 Iteration 16 RMS(Cart)= 0.00001133 RMS(Int)= 0.00714884 Iteration 17 RMS(Cart)= 0.00000745 RMS(Int)= 0.00715184 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715382 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00715512 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715597 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715653 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677955 -0.599827 0.583598 2 6 0 0.536255 0.314168 0.383506 3 6 0 1.869275 -0.313846 0.860498 4 6 0 2.679968 0.599584 1.786816 5 1 0 3.609448 0.118791 2.113715 6 1 0 2.949631 1.538507 1.286989 7 1 0 2.102970 0.858037 2.683272 8 1 0 2.466125 -0.631858 -0.004004 9 1 0 1.653623 -1.231412 1.425806 10 1 0 0.623754 0.633272 -0.663017 11 1 0 0.343458 1.231007 0.958181 12 1 0 -1.603446 -0.120151 0.243952 13 1 0 -0.567184 -1.539380 0.027733 14 1 0 -0.803112 -0.856891 1.642662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532884 0.000000 3 C 2.578147 1.548827 0.000000 4 C 3.763239 2.578031 1.532854 0.000000 5 H 4.608633 3.532182 2.187676 1.096338 0.000000 6 H 4.269264 2.853010 2.186383 1.097325 1.770432 7 H 3.777240 2.835368 2.179548 1.096977 1.772105 8 H 3.198678 2.183924 1.097600 2.183853 2.520991 9 H 2.558216 2.173411 1.099093 2.129849 2.474170 10 H 2.183811 1.097585 2.183907 3.198567 4.109659 11 H 2.129684 1.099098 2.173529 2.558243 3.638539 12 H 1.096350 2.187792 3.532342 4.609348 5.543228 13 H 1.097276 2.186274 2.851625 4.267732 4.954302 14 H 1.096979 2.179624 2.836958 3.778088 4.543625 6 7 8 9 10 6 H 0.000000 7 H 1.769033 0.000000 8 H 2.571172 3.094046 0.000000 9 H 3.061267 2.479704 1.750423 0.000000 10 H 3.167282 3.665548 2.330060 2.983430 0.000000 11 H 2.644769 2.492172 2.983585 2.828199 1.750467 12 H 4.956771 4.543639 4.109104 3.638706 2.520051 13 H 4.840155 4.464216 3.166318 2.642241 2.572136 14 H 4.466264 3.531170 3.667432 2.494562 3.093976 11 12 13 14 11 H 0.000000 12 H 2.475114 0.000000 13 H 3.061053 1.770537 0.000000 14 H 2.478398 1.771923 1.769025 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2290240 3.6842913 3.6174990 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2188272209 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.98D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002751 0.000454 -0.007691 Rot= 1.000000 -0.000030 0.000000 0.000084 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452863688 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542854 -0.001947846 -0.004635688 2 6 -0.000588935 0.002789265 0.005440953 3 6 -0.002984594 -0.002798047 0.004605478 4 6 0.002539345 0.001959642 -0.003927407 5 1 0.000025505 0.000008788 0.000019054 6 1 0.000210346 0.000252266 0.000291373 7 1 -0.000231206 -0.000264455 -0.000297729 8 1 0.001335695 0.001251490 0.000913584 9 1 -0.000921016 -0.001131108 -0.001580138 10 1 -0.001609970 -0.001255431 -0.000143212 11 1 0.001703922 0.001137673 -0.000649444 12 1 -0.000029617 -0.000008850 -0.000014810 13 1 -0.000357243 -0.000267072 0.000076038 14 1 0.000364913 0.000273684 -0.000098052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440953 RMS 0.001860725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004199386 RMS 0.001064089 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00293 0.01282 0.03893 0.04084 Eigenvalues --- 0.04197 0.04805 0.04817 0.04931 0.05248 Eigenvalues --- 0.07334 0.07668 0.09316 0.12318 0.12681 Eigenvalues --- 0.12831 0.13816 0.14498 0.15829 0.16415 Eigenvalues --- 0.18987 0.23307 0.28315 0.28899 0.31160 Eigenvalues --- 0.32957 0.33044 0.33320 0.33442 0.33555 Eigenvalues --- 0.33729 0.33998 0.34037 0.34503 0.34719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76782565D-04 EMin= 2.65337784D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01629265 RMS(Int)= 0.00027521 Iteration 2 RMS(Cart)= 0.00026263 RMS(Int)= 0.00008195 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008195 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000259 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89673 0.00014 0.00000 0.00014 0.00014 2.89687 R2 2.07180 0.00003 0.00000 0.00004 0.00004 2.07184 R3 2.07355 0.00015 0.00000 -0.00023 -0.00023 2.07333 R4 2.07299 -0.00020 0.00000 0.00024 0.00024 2.07323 R5 2.92686 0.00029 0.00000 0.00202 0.00202 2.92888 R6 2.07413 -0.00036 0.00000 -0.00016 -0.00016 2.07398 R7 2.07699 0.00031 0.00000 -0.00010 -0.00010 2.07689 R8 2.89667 0.00013 0.00000 0.00002 0.00002 2.89670 R9 2.07416 -0.00035 0.00000 -0.00016 -0.00016 2.07401 R10 2.07699 0.00031 0.00000 -0.00015 -0.00015 2.07683 R11 2.07178 0.00003 0.00000 0.00001 0.00001 2.07178 R12 2.07364 0.00013 0.00000 -0.00024 -0.00024 2.07340 R13 2.07299 -0.00019 0.00000 0.00000 0.00000 2.07299 A1 1.94695 0.00002 0.00000 0.00003 0.00003 1.94699 A2 1.94385 0.00075 0.00000 -0.00057 -0.00057 1.94328 A3 1.93491 -0.00075 0.00000 0.00088 0.00089 1.93579 A4 1.87854 -0.00026 0.00000 0.00046 0.00046 1.87900 A5 1.88106 0.00024 0.00000 -0.00077 -0.00077 1.88029 A6 1.87543 0.00000 0.00000 -0.00006 -0.00006 1.87537 A7 1.98206 0.00025 0.00000 0.00131 0.00116 1.98322 A8 1.94009 -0.00280 0.00000 -0.02725 -0.02720 1.91289 A9 1.86522 0.00268 0.00000 0.02583 0.02584 1.89106 A10 1.92082 0.00109 0.00000 0.00214 0.00197 1.92279 A11 1.90518 -0.00111 0.00000 -0.00025 -0.00044 1.90474 A12 1.84419 -0.00008 0.00000 -0.00076 -0.00056 1.84363 A13 1.98195 0.00025 0.00000 0.00046 0.00030 1.98225 A14 1.92082 0.00109 0.00000 0.00214 0.00196 1.92278 A15 1.90502 -0.00111 0.00000 0.00043 0.00025 1.90527 A16 1.94017 -0.00280 0.00000 -0.02712 -0.02708 1.91310 A17 1.86547 0.00269 0.00000 0.02588 0.02590 1.89137 A18 1.84411 -0.00007 0.00000 -0.00068 -0.00048 1.84363 A19 1.94684 0.00002 0.00000 -0.00063 -0.00063 1.94621 A20 1.94399 0.00073 0.00000 -0.00064 -0.00064 1.94334 A21 1.93484 -0.00075 0.00000 0.00098 0.00098 1.93582 A22 1.87833 -0.00025 0.00000 0.00032 0.00032 1.87865 A23 1.88136 0.00024 0.00000 -0.00008 -0.00008 1.88127 A24 1.87538 0.00000 0.00000 0.00008 0.00008 1.87547 D1 3.13252 0.00027 0.00000 0.00622 0.00622 3.13874 D2 -0.97341 -0.00032 0.00000 -0.01168 -0.01157 -0.98497 D3 1.03073 -0.00033 0.00000 -0.01193 -0.01204 1.01869 D4 -1.05128 0.00047 0.00000 0.00643 0.00643 -1.04485 D5 1.12598 -0.00012 0.00000 -0.01147 -0.01135 1.11463 D6 3.13012 -0.00013 0.00000 -0.01172 -0.01183 3.11829 D7 1.03603 0.00046 0.00000 0.00657 0.00657 1.04260 D8 -3.06989 -0.00013 0.00000 -0.01133 -0.01122 -3.08111 D9 -1.06576 -0.00014 0.00000 -0.01158 -0.01169 -1.07745 D10 -2.26195 -0.00420 0.00000 0.00000 0.00000 -2.26195 D11 1.83361 -0.00153 0.00000 0.03396 0.03398 1.86759 D12 -0.18273 -0.00141 0.00000 0.03333 0.03332 -0.14941 D13 1.83364 -0.00153 0.00000 0.03349 0.03351 1.86715 D14 -0.35398 0.00114 0.00000 0.06745 0.06749 -0.28649 D15 -2.37032 0.00126 0.00000 0.06682 0.06683 -2.30349 D16 -0.18288 -0.00142 0.00000 0.03334 0.03333 -0.14955 D17 -2.37050 0.00125 0.00000 0.06730 0.06731 -2.30319 D18 1.89635 0.00137 0.00000 0.06667 0.06665 1.96299 D19 3.12963 0.00027 0.00000 0.00582 0.00581 3.13544 D20 -1.05441 0.00047 0.00000 0.00535 0.00535 -1.04907 D21 1.03289 0.00046 0.00000 0.00569 0.00568 1.03856 D22 -0.97630 -0.00032 0.00000 -0.01263 -0.01251 -0.98881 D23 1.12284 -0.00012 0.00000 -0.01309 -0.01298 1.10986 D24 -3.07305 -0.00014 0.00000 -0.01276 -0.01264 -3.08569 D25 1.02792 -0.00033 0.00000 -0.01269 -0.01280 1.01512 D26 3.12706 -0.00012 0.00000 -0.01316 -0.01327 3.11380 D27 -1.06882 -0.00014 0.00000 -0.01283 -0.01293 -1.08176 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.057123 0.001800 NO RMS Displacement 0.016276 0.001200 NO Predicted change in Energy=-2.448124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681171 -0.598009 0.587448 2 6 0 0.534432 0.314442 0.388204 3 6 0 1.868211 -0.314598 0.865202 4 6 0 2.679627 0.597964 1.791762 5 1 0 3.611554 0.118208 2.113181 6 1 0 2.944726 1.538909 1.293578 7 1 0 2.105946 0.852260 2.691531 8 1 0 2.481443 -0.601630 0.001430 9 1 0 1.654656 -1.250217 1.400774 10 1 0 0.608725 0.603374 -0.667973 11 1 0 0.359531 1.249090 0.939328 12 1 0 -1.605037 -0.119347 0.241921 13 1 0 -0.568057 -1.539891 0.036251 14 1 0 -0.811775 -0.850553 1.647071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532957 0.000000 3 C 2.580082 1.549898 0.000000 4 C 3.765061 2.579189 1.532866 0.000000 5 H 4.611759 3.533091 2.187239 1.096341 0.000000 6 H 4.267572 2.851059 2.185836 1.097198 1.770537 7 H 3.781332 2.839757 2.180264 1.096978 1.772054 8 H 3.216451 2.186237 1.097516 2.164161 2.500962 9 H 2.557921 2.174478 1.099012 2.149235 2.491899 10 H 2.164079 1.097502 2.186230 3.215425 4.121551 11 H 2.149106 1.099043 2.174105 2.556062 3.637648 12 H 1.096373 2.187899 3.534127 4.612470 5.547149 13 H 1.097157 2.185842 2.850247 4.266110 4.952987 14 H 1.097104 2.180421 2.842692 3.782727 4.552098 6 7 8 9 10 6 H 0.000000 7 H 1.768986 0.000000 8 H 2.542869 3.080818 0.000000 9 H 3.074898 2.508013 1.749974 0.000000 10 H 3.190581 3.686446 2.325340 2.968078 0.000000 11 H 2.625400 2.505525 2.967714 2.852511 1.749989 12 H 4.955415 4.551484 4.121862 3.639698 2.500196 13 H 4.837306 4.463540 3.190768 2.624174 2.544471 14 H 4.466071 3.536038 3.689903 2.510712 3.080772 11 12 13 14 11 H 0.000000 12 H 2.493696 0.000000 13 H 3.074798 1.770754 0.000000 14 H 2.506264 1.771545 1.768990 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2388230 3.6794146 3.6126859 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1751278859 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.02D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001762 0.001092 0.005023 Rot= 1.000000 -0.000066 0.000008 0.000227 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453109667 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284478 -0.000699761 -0.001477937 2 6 -0.000075590 0.001342915 0.001778596 3 6 -0.001128902 -0.001301424 0.001437268 4 6 0.000868920 0.000629083 -0.001446653 5 1 0.000016932 0.000044948 0.000041421 6 1 -0.000010046 0.000023153 -0.000000607 7 1 -0.000029765 -0.000007618 0.000003330 8 1 -0.000005656 0.000046973 -0.000021081 9 1 -0.000001541 -0.000023437 -0.000079088 10 1 0.000023830 -0.000063440 -0.000015655 11 1 -0.000011723 0.000042867 -0.000104995 12 1 0.000025041 -0.000006550 -0.000043515 13 1 -0.000012394 -0.000028000 -0.000020061 14 1 0.000056415 0.000000290 -0.000051023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778596 RMS 0.000618129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596521 RMS 0.000343029 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.45D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 4.0363D+00 4.9607D-01 Trust test= 1.00D+00 RLast= 1.65D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00293 0.01251 0.03915 0.04079 Eigenvalues --- 0.04195 0.04805 0.04816 0.04932 0.05249 Eigenvalues --- 0.07345 0.07672 0.09460 0.12324 0.12683 Eigenvalues --- 0.12834 0.13826 0.14501 0.15780 0.16417 Eigenvalues --- 0.19029 0.23319 0.28318 0.28897 0.31198 Eigenvalues --- 0.32959 0.33053 0.33317 0.33440 0.33556 Eigenvalues --- 0.33728 0.33997 0.34038 0.34504 0.34720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11677510D-06 EMin= 2.65688047D-03 Quartic linear search produced a step of 0.03526. Iteration 1 RMS(Cart)= 0.00123230 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89687 -0.00005 0.00000 -0.00012 -0.00012 2.89675 R2 2.07184 -0.00001 0.00000 -0.00001 -0.00001 2.07184 R3 2.07333 0.00003 -0.00001 0.00007 0.00006 2.07338 R4 2.07323 -0.00006 0.00001 -0.00015 -0.00014 2.07308 R5 2.92888 -0.00002 0.00007 0.00007 0.00014 2.92902 R6 2.07398 0.00000 -0.00001 0.00004 0.00003 2.07401 R7 2.07689 -0.00001 0.00000 -0.00011 -0.00011 2.07678 R8 2.89670 0.00000 0.00000 -0.00011 -0.00011 2.89659 R9 2.07401 0.00000 -0.00001 0.00005 0.00005 2.07405 R10 2.07683 -0.00002 -0.00001 -0.00012 -0.00012 2.07671 R11 2.07178 0.00001 0.00000 0.00002 0.00002 2.07181 R12 2.07340 0.00001 -0.00001 0.00006 0.00005 2.07345 R13 2.07299 0.00001 0.00000 0.00006 0.00006 2.07305 A1 1.94699 -0.00003 0.00000 0.00003 0.00003 1.94701 A2 1.94328 0.00003 -0.00002 -0.00013 -0.00015 1.94314 A3 1.93579 -0.00004 0.00003 -0.00014 -0.00011 1.93568 A4 1.87900 -0.00001 0.00002 -0.00019 -0.00017 1.87882 A5 1.88029 0.00005 -0.00003 0.00047 0.00044 1.88073 A6 1.87537 0.00000 0.00000 -0.00002 -0.00002 1.87534 A7 1.98322 -0.00016 0.00004 -0.00093 -0.00089 1.98232 A8 1.91289 -0.00057 -0.00096 0.00029 -0.00067 1.91222 A9 1.89106 0.00068 0.00091 0.00021 0.00112 1.89218 A10 1.92279 0.00003 0.00007 -0.00083 -0.00077 1.92202 A11 1.90474 0.00008 -0.00002 0.00141 0.00138 1.90612 A12 1.84363 -0.00004 -0.00002 -0.00006 -0.00007 1.84356 A13 1.98225 0.00002 0.00001 0.00008 0.00009 1.98234 A14 1.92278 -0.00002 0.00007 -0.00109 -0.00103 1.92176 A15 1.90527 -0.00002 0.00001 0.00048 0.00048 1.90576 A16 1.91310 -0.00062 -0.00095 0.00030 -0.00065 1.91245 A17 1.89137 0.00067 0.00091 0.00029 0.00121 1.89258 A18 1.84363 -0.00001 -0.00002 -0.00006 -0.00007 1.84356 A19 1.94621 0.00009 -0.00002 0.00073 0.00070 1.94692 A20 1.94334 0.00000 -0.00002 -0.00020 -0.00022 1.94312 A21 1.93582 -0.00006 0.00003 -0.00028 -0.00025 1.93557 A22 1.87865 -0.00003 0.00001 -0.00002 -0.00001 1.87864 A23 1.88127 -0.00002 0.00000 -0.00012 -0.00012 1.88115 A24 1.87547 0.00001 0.00000 -0.00012 -0.00012 1.87535 D1 3.13874 0.00034 0.00022 -0.00009 0.00013 3.13886 D2 -0.98497 -0.00017 -0.00041 -0.00162 -0.00202 -0.98700 D3 1.01869 -0.00015 -0.00042 -0.00142 -0.00185 1.01683 D4 -1.04485 0.00032 0.00023 -0.00040 -0.00018 -1.04502 D5 1.11463 -0.00018 -0.00040 -0.00193 -0.00233 1.11230 D6 3.11829 -0.00016 -0.00042 -0.00174 -0.00216 3.11613 D7 1.04260 0.00032 0.00023 -0.00061 -0.00038 1.04222 D8 -3.08111 -0.00019 -0.00040 -0.00214 -0.00253 -3.08364 D9 -1.07745 -0.00017 -0.00041 -0.00194 -0.00236 -1.07981 D10 -2.26195 -0.00160 0.00000 0.00000 0.00000 -2.26195 D11 1.86759 -0.00078 0.00120 0.00037 0.00157 1.86916 D12 -0.14941 -0.00075 0.00117 0.00078 0.00195 -0.14746 D13 1.86715 -0.00076 0.00118 0.00093 0.00211 1.86926 D14 -0.28649 0.00006 0.00238 0.00130 0.00368 -0.28281 D15 -2.30349 0.00009 0.00236 0.00170 0.00406 -2.29943 D16 -0.14955 -0.00077 0.00118 0.00066 0.00183 -0.14771 D17 -2.30319 0.00004 0.00237 0.00103 0.00341 -2.29979 D18 1.96299 0.00007 0.00235 0.00144 0.00379 1.96678 D19 3.13544 0.00031 0.00020 0.00160 0.00181 3.13725 D20 -1.04907 0.00033 0.00019 0.00193 0.00212 -1.04695 D21 1.03856 0.00031 0.00020 0.00146 0.00166 1.04022 D22 -0.98881 -0.00018 -0.00044 0.00047 0.00003 -0.98878 D23 1.10986 -0.00015 -0.00046 0.00080 0.00035 1.11021 D24 -3.08569 -0.00017 -0.00045 0.00033 -0.00012 -3.08581 D25 1.01512 -0.00015 -0.00045 0.00073 0.00027 1.01539 D26 3.11380 -0.00013 -0.00047 0.00105 0.00058 3.11438 D27 -1.08176 -0.00015 -0.00046 0.00058 0.00012 -1.08164 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004436 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-8.332115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680918 -0.597689 0.587917 2 6 0 0.534363 0.314989 0.388220 3 6 0 1.867761 -0.314706 0.865656 4 6 0 2.679532 0.597479 1.792182 5 1 0 3.612167 0.118541 2.112804 6 1 0 2.943351 1.539025 1.294400 7 1 0 2.106250 0.850764 2.692527 8 1 0 2.480928 -0.600406 0.001364 9 1 0 1.654254 -1.251144 1.399682 10 1 0 0.609114 0.601423 -0.668624 11 1 0 0.359494 1.250963 0.936981 12 1 0 -1.604952 -0.119468 0.242246 13 1 0 -0.567553 -1.539624 0.036803 14 1 0 -0.810981 -0.850145 1.647549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532895 0.000000 3 C 2.579337 1.549971 0.000000 4 C 3.764479 2.579275 1.532809 0.000000 5 H 4.611815 3.533506 2.187701 1.096352 0.000000 6 H 4.266145 2.850027 2.185644 1.097223 1.770558 7 H 3.780966 2.840373 2.180059 1.097009 1.772010 8 H 3.215792 2.185571 1.097542 2.163654 2.500953 9 H 2.557145 2.174853 1.098948 2.150036 2.493592 10 H 2.163550 1.097520 2.185749 3.215931 4.121631 11 H 2.149841 1.098984 2.175150 2.557536 3.639344 12 H 1.096368 2.187859 3.533623 4.612279 5.547429 13 H 1.097187 2.185704 2.849241 4.265223 4.952711 14 H 1.097028 2.180228 2.841427 3.781562 4.551819 6 7 8 9 10 6 H 0.000000 7 H 1.768955 0.000000 8 H 2.542232 3.080364 0.000000 9 H 3.075370 2.508738 1.749898 0.000000 10 H 3.190803 3.687943 2.323136 2.966852 0.000000 11 H 2.624319 2.508637 2.967057 2.855002 1.749908 12 H 4.954260 4.551730 4.121133 3.639062 2.500291 13 H 4.835916 4.462740 3.190081 2.622420 2.542883 14 H 4.464063 3.534870 3.689032 2.509904 3.080321 11 12 13 14 11 H 0.000000 12 H 2.493950 0.000000 13 H 3.075242 1.770663 0.000000 14 H 2.507902 1.771766 1.768938 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.2332341 3.6803481 3.6135217 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1797331642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.02D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000072 0.000326 0.000344 Rot= 1.000000 -0.000017 0.000008 0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453110494 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229719 -0.000638173 -0.001483746 2 6 -0.000035263 0.001129505 0.001582707 3 6 -0.000980576 -0.001142514 0.001222393 4 6 0.000775260 0.000656292 -0.001317887 5 1 -0.000005651 0.000009801 0.000012637 6 1 -0.000007048 -0.000001352 0.000000766 7 1 -0.000007094 0.000008794 0.000006522 8 1 0.000006912 -0.000004598 0.000003327 9 1 -0.000004624 0.000007593 0.000000877 10 1 0.000010622 -0.000007681 -0.000002048 11 1 0.000004191 0.000002602 -0.000003822 12 1 0.000003634 -0.000010653 -0.000011128 13 1 0.000006210 -0.000007418 -0.000003303 14 1 0.000003707 -0.000002196 -0.000007296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582707 RMS 0.000555803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498150 RMS 0.000319975 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.27D-07 DEPred=-8.33D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.10D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00291 0.01257 0.03906 0.04077 Eigenvalues --- 0.04199 0.04804 0.04819 0.04928 0.05221 Eigenvalues --- 0.07384 0.07623 0.09528 0.12283 0.12665 Eigenvalues --- 0.12831 0.13838 0.14459 0.15798 0.16420 Eigenvalues --- 0.19182 0.23361 0.28316 0.28859 0.31202 Eigenvalues --- 0.32953 0.33039 0.33318 0.33441 0.33553 Eigenvalues --- 0.33735 0.33981 0.34027 0.34509 0.34711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.09951203D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99044 0.00956 Iteration 1 RMS(Cart)= 0.00013064 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89675 0.00000 0.00000 -0.00002 -0.00002 2.89673 R2 2.07184 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.07338 0.00000 0.00000 0.00001 0.00001 2.07340 R4 2.07308 -0.00001 0.00000 -0.00002 -0.00002 2.07306 R5 2.92902 -0.00001 0.00000 -0.00001 -0.00001 2.92901 R6 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R7 2.07678 0.00000 0.00000 0.00001 0.00001 2.07679 R8 2.89659 0.00000 0.00000 0.00001 0.00001 2.89660 R9 2.07405 0.00000 0.00000 0.00001 0.00001 2.07407 R10 2.07671 -0.00001 0.00000 -0.00002 -0.00001 2.07670 R11 2.07181 0.00000 0.00000 0.00000 0.00000 2.07180 R12 2.07345 -0.00001 0.00000 -0.00002 -0.00002 2.07343 R13 2.07305 0.00001 0.00000 0.00002 0.00002 2.07307 A1 1.94701 0.00000 0.00000 0.00001 0.00001 1.94702 A2 1.94314 0.00000 0.00000 -0.00006 -0.00006 1.94308 A3 1.93568 0.00000 0.00000 0.00002 0.00002 1.93571 A4 1.87882 0.00000 0.00000 -0.00004 -0.00004 1.87878 A5 1.88073 0.00000 0.00000 0.00007 0.00006 1.88079 A6 1.87534 0.00000 0.00000 0.00001 0.00001 1.87535 A7 1.98232 0.00001 0.00001 0.00003 0.00003 1.98236 A8 1.91222 -0.00059 0.00001 0.00002 0.00003 1.91225 A9 1.89218 0.00060 -0.00001 0.00008 0.00007 1.89225 A10 1.92202 0.00002 0.00001 -0.00007 -0.00007 1.92195 A11 1.90612 -0.00002 -0.00001 -0.00005 -0.00006 1.90606 A12 1.84356 0.00000 0.00000 0.00000 0.00000 1.84356 A13 1.98234 -0.00001 0.00000 -0.00005 -0.00005 1.98228 A14 1.92176 0.00003 0.00001 0.00005 0.00006 1.92182 A15 1.90576 -0.00002 0.00000 -0.00006 -0.00007 1.90569 A16 1.91245 -0.00059 0.00001 0.00002 0.00003 1.91247 A17 1.89258 0.00061 -0.00001 0.00004 0.00003 1.89261 A18 1.84356 -0.00001 0.00000 0.00000 0.00000 1.84356 A19 1.94692 0.00001 -0.00001 0.00006 0.00005 1.94697 A20 1.94312 0.00000 0.00000 -0.00002 -0.00001 1.94311 A21 1.93557 0.00000 0.00000 -0.00002 -0.00001 1.93556 A22 1.87864 0.00000 0.00000 0.00003 0.00003 1.87867 A23 1.88115 -0.00001 0.00000 -0.00006 -0.00006 1.88109 A24 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 D1 3.13886 0.00028 0.00000 0.00004 0.00004 3.13890 D2 -0.98700 -0.00014 0.00002 -0.00003 -0.00001 -0.98701 D3 1.01683 -0.00013 0.00002 0.00002 0.00004 1.01687 D4 -1.04502 0.00028 0.00000 -0.00005 -0.00005 -1.04507 D5 1.11230 -0.00015 0.00002 -0.00012 -0.00009 1.11221 D6 3.11613 -0.00013 0.00002 -0.00007 -0.00004 3.11609 D7 1.04222 0.00028 0.00000 -0.00007 -0.00007 1.04216 D8 -3.08364 -0.00015 0.00002 -0.00013 -0.00011 -3.08375 D9 -1.07981 -0.00013 0.00002 -0.00008 -0.00006 -1.07986 D10 -2.26195 -0.00150 0.00000 0.00000 0.00000 -2.26195 D11 1.86916 -0.00074 -0.00002 -0.00003 -0.00005 1.86912 D12 -0.14746 -0.00074 -0.00002 -0.00003 -0.00004 -0.14750 D13 1.86926 -0.00074 -0.00002 0.00001 -0.00001 1.86925 D14 -0.28281 0.00002 -0.00004 -0.00002 -0.00006 -0.28286 D15 -2.29943 0.00002 -0.00004 -0.00001 -0.00005 -2.29948 D16 -0.14771 -0.00074 -0.00002 0.00008 0.00007 -0.14765 D17 -2.29979 0.00002 -0.00003 0.00005 0.00002 -2.29977 D18 1.96678 0.00002 -0.00004 0.00006 0.00002 1.96680 D19 3.13725 0.00027 -0.00002 -0.00035 -0.00037 3.13688 D20 -1.04695 0.00027 -0.00002 -0.00029 -0.00031 -1.04726 D21 1.04022 0.00027 -0.00002 -0.00030 -0.00032 1.03990 D22 -0.98878 -0.00015 0.00000 -0.00030 -0.00030 -0.98908 D23 1.11021 -0.00014 0.00000 -0.00024 -0.00024 1.10997 D24 -3.08581 -0.00014 0.00000 -0.00025 -0.00025 -3.08606 D25 1.01539 -0.00013 0.00000 -0.00027 -0.00027 1.01512 D26 3.11438 -0.00013 -0.00001 -0.00020 -0.00021 3.11417 D27 -1.08164 -0.00013 0.00000 -0.00022 -0.00022 -1.08186 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.187802D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.55 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5557 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3335 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9065 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6487 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7578 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5788 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.5623 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 108.414 -DE/DX = 0.0006 ! ! A10 A(3,2,10) 110.1237 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2128 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6282 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5795 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.1085 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1919 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5751 -DE/DX = -0.0006 ! ! A17 A(4,3,9) 108.4369 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 105.6283 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5501 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3325 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9002 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6381 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7819 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4496 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.8435 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -56.5509 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 58.2602 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -59.8754 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 63.7302 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 178.5413 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 59.715 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -176.6794 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -61.8683 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -129.6001 -DE/DX = -0.0015 ! ! D11 D(1,2,3,8) 107.0952 -DE/DX = -0.0007 ! ! D12 D(1,2,3,9) -8.4487 -DE/DX = -0.0007 ! ! D13 D(10,2,3,4) 107.1009 -DE/DX = -0.0007 ! ! D14 D(10,2,3,8) -16.2038 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -131.7477 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -8.4634 -DE/DX = -0.0007 ! ! D17 D(11,2,3,8) -131.768 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 112.6881 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.7512 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -59.9858 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 59.6002 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -56.6528 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 63.6102 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.8038 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 58.1777 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 178.4407 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -61.9732 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00921777 RMS(Int)= 0.00636859 Iteration 2 RMS(Cart)= 0.00006060 RMS(Int)= 0.00636850 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636850 Iteration 1 RMS(Cart)= 0.00607288 RMS(Int)= 0.00418716 Iteration 2 RMS(Cart)= 0.00399852 RMS(Int)= 0.00463472 Iteration 3 RMS(Cart)= 0.00263159 RMS(Int)= 0.00532722 Iteration 4 RMS(Cart)= 0.00173148 RMS(Int)= 0.00589709 Iteration 5 RMS(Cart)= 0.00113904 RMS(Int)= 0.00630762 Iteration 6 RMS(Cart)= 0.00074922 RMS(Int)= 0.00659003 Iteration 7 RMS(Cart)= 0.00049277 RMS(Int)= 0.00678043 Iteration 8 RMS(Cart)= 0.00032409 RMS(Int)= 0.00690748 Iteration 9 RMS(Cart)= 0.00021314 RMS(Int)= 0.00699179 Iteration 10 RMS(Cart)= 0.00014017 RMS(Int)= 0.00704754 Iteration 11 RMS(Cart)= 0.00009218 RMS(Int)= 0.00708434 Iteration 12 RMS(Cart)= 0.00006062 RMS(Int)= 0.00710859 Iteration 13 RMS(Cart)= 0.00003987 RMS(Int)= 0.00712456 Iteration 14 RMS(Cart)= 0.00002622 RMS(Int)= 0.00713508 Iteration 15 RMS(Cart)= 0.00001724 RMS(Int)= 0.00714200 Iteration 16 RMS(Cart)= 0.00001134 RMS(Int)= 0.00714655 Iteration 17 RMS(Cart)= 0.00000746 RMS(Int)= 0.00714954 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715151 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00715281 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715366 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715422 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674297 -0.590794 0.603735 2 6 0 0.541731 0.310766 0.362133 3 6 0 1.878669 -0.310475 0.840723 4 6 0 2.664388 0.590581 1.800117 5 1 0 3.594472 0.113169 2.130295 6 1 0 2.930118 1.543419 1.325334 7 1 0 2.071326 0.822283 2.693496 8 1 0 2.492453 -0.594438 -0.023713 9 1 0 1.670954 -1.246853 1.377121 10 1 0 0.616100 0.595509 -0.695196 11 1 0 0.360943 1.246672 0.909101 12 1 0 -1.602394 -0.114195 0.266812 13 1 0 -0.576887 -1.544049 0.069216 14 1 0 -0.784765 -0.821597 1.670531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532940 0.000000 3 C 2.579221 1.549966 0.000000 4 C 3.738155 2.579103 1.532871 0.000000 5 H 4.587847 3.533366 2.187796 1.096355 0.000000 6 H 4.250574 2.855098 2.185707 1.097238 1.770577 7 H 3.728584 2.834884 2.180144 1.097057 1.772008 8 H 3.228314 2.184854 1.097549 2.181785 2.520893 9 H 2.555141 2.175207 1.098942 2.131197 2.473227 10 H 2.181665 1.097521 2.184934 3.228328 4.133613 11 H 2.131021 1.098990 2.175518 2.555431 3.637562 12 H 1.096370 2.187909 3.533511 4.588373 5.525548 13 H 1.097221 2.185737 2.854240 4.249533 4.939095 14 H 1.097054 2.180308 2.836144 3.729302 4.501432 6 7 8 9 10 6 H 0.000000 7 H 1.769019 0.000000 8 H 2.565523 3.093165 0.000000 9 H 3.061666 2.484848 1.750097 0.000000 10 H 3.214928 3.694908 2.321112 2.966734 0.000000 11 H 2.619537 2.507904 2.967012 2.855318 1.750111 12 H 4.940832 4.501334 4.133135 3.637376 2.520090 13 H 4.838324 4.415814 3.214226 2.617581 2.566175 14 H 4.417331 3.450515 3.696244 2.509480 3.093102 11 12 13 14 11 H 0.000000 12 H 2.473698 0.000000 13 H 3.061545 1.770647 0.000000 14 H 2.483980 1.771825 1.769000 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.7819393 3.6983672 3.6552394 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2554756358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.04D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002687 0.000523 -0.007549 Rot= 1.000000 -0.000037 -0.000007 0.000095 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452627279 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439589 -0.001895357 -0.004153792 2 6 -0.000470026 0.002655920 0.004956382 3 6 -0.002768918 -0.002665677 0.004150279 4 6 0.002314233 0.001907847 -0.003497639 5 1 0.000019401 0.000006047 0.000023877 6 1 0.000205417 0.000245904 0.000293481 7 1 -0.000219586 -0.000261565 -0.000304157 8 1 0.001299228 0.001262019 0.000964671 9 1 -0.000902157 -0.001108472 -0.001621411 10 1 -0.001609466 -0.001272378 -0.000085830 11 1 0.001712739 0.001119920 -0.000702984 12 1 -0.000025958 -0.000004426 -0.000006905 13 1 -0.000355385 -0.000260800 0.000090695 14 1 0.000360891 0.000271018 -0.000106669 ------------------------------------------------------------------- Cartesian Forces: Max 0.004956382 RMS 0.001723130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769752 RMS 0.000987902 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00291 0.01258 0.03886 0.04080 Eigenvalues --- 0.04201 0.04804 0.04820 0.04928 0.05219 Eigenvalues --- 0.07377 0.07623 0.09530 0.12278 0.12665 Eigenvalues --- 0.12828 0.13828 0.14463 0.15797 0.16417 Eigenvalues --- 0.19159 0.23356 0.28313 0.28862 0.31182 Eigenvalues --- 0.32952 0.33039 0.33319 0.33440 0.33553 Eigenvalues --- 0.33736 0.33980 0.34028 0.34508 0.34709 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.89453148D-04 EMin= 2.67615701D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01657021 RMS(Int)= 0.00029112 Iteration 2 RMS(Cart)= 0.00027951 RMS(Int)= 0.00008670 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008670 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000205 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89684 0.00012 0.00000 -0.00021 -0.00021 2.89663 R2 2.07184 0.00002 0.00000 -0.00003 -0.00003 2.07181 R3 2.07345 0.00015 0.00000 -0.00002 -0.00002 2.07343 R4 2.07313 -0.00020 0.00000 -0.00015 -0.00015 2.07298 R5 2.92901 0.00022 0.00000 0.00174 0.00174 2.93075 R6 2.07401 -0.00036 0.00000 -0.00009 -0.00009 2.07392 R7 2.07679 0.00033 0.00000 -0.00005 -0.00005 2.07674 R8 2.89671 0.00011 0.00000 0.00001 0.00001 2.89671 R9 2.07407 -0.00036 0.00000 0.00001 0.00001 2.07408 R10 2.07670 0.00032 0.00000 -0.00037 -0.00037 2.07633 R11 2.07181 0.00003 0.00000 0.00000 0.00000 2.07181 R12 2.07348 0.00013 0.00000 -0.00041 -0.00041 2.07307 R13 2.07314 -0.00019 0.00000 0.00030 0.00030 2.07344 A1 1.94703 0.00002 0.00000 0.00018 0.00018 1.94720 A2 1.94309 0.00074 0.00000 -0.00125 -0.00125 1.94184 A3 1.93571 -0.00074 0.00000 0.00088 0.00088 1.93659 A4 1.87876 -0.00025 0.00000 -0.00016 -0.00016 1.87859 A5 1.88078 0.00024 0.00000 0.00038 0.00038 1.88116 A6 1.87536 0.00000 0.00000 -0.00001 0.00000 1.87536 A7 1.98215 0.00020 0.00000 0.00047 0.00028 1.98243 A8 1.93711 -0.00262 0.00000 -0.02713 -0.02709 1.91002 A9 1.86702 0.00253 0.00000 0.02731 0.02733 1.89436 A10 1.92091 0.00109 0.00000 0.00085 0.00065 1.92156 A11 1.90662 -0.00110 0.00000 0.00030 0.00010 1.90672 A12 1.84386 -0.00007 0.00000 -0.00070 -0.00048 1.84338 A13 1.98208 0.00021 0.00000 -0.00014 -0.00031 1.98177 A14 1.92077 0.00108 0.00000 0.00202 0.00182 1.92260 A15 1.90625 -0.00112 0.00000 -0.00016 -0.00034 1.90591 A16 1.93733 -0.00262 0.00000 -0.02697 -0.02693 1.91040 A17 1.86738 0.00253 0.00000 0.02697 0.02700 1.89439 A18 1.84386 -0.00006 0.00000 -0.00063 -0.00042 1.84344 A19 1.94697 0.00002 0.00000 0.00070 0.00070 1.94767 A20 1.94312 0.00073 0.00000 -0.00094 -0.00094 1.94217 A21 1.93556 -0.00074 0.00000 0.00045 0.00045 1.93601 A22 1.87864 -0.00024 0.00000 0.00066 0.00066 1.87931 A23 1.88108 0.00024 0.00000 -0.00093 -0.00093 1.88015 A24 1.87537 0.00000 0.00000 0.00004 0.00004 1.87541 D1 3.12726 0.00019 0.00000 0.00697 0.00696 3.13422 D2 -0.98086 -0.00029 0.00000 -0.01310 -0.01297 -0.99383 D3 1.02237 -0.00029 0.00000 -0.01246 -0.01258 1.00979 D4 -1.05674 0.00039 0.00000 0.00602 0.00602 -1.05072 D5 1.11833 -0.00009 0.00000 -0.01405 -0.01392 1.10441 D6 3.12156 -0.00009 0.00000 -0.01341 -0.01353 3.10803 D7 1.03052 0.00038 0.00000 0.00577 0.00577 1.03629 D8 -3.07759 -0.00010 0.00000 -0.01430 -0.01417 -3.09177 D9 -1.07436 -0.00010 0.00000 -0.01366 -0.01377 -1.08814 D10 -2.19912 -0.00377 0.00000 0.00000 0.00000 -2.19912 D11 1.90016 -0.00131 0.00000 0.03426 0.03429 1.93445 D12 -0.11655 -0.00120 0.00000 0.03398 0.03396 -0.08259 D13 1.90030 -0.00131 0.00000 0.03494 0.03496 1.93525 D14 -0.28361 0.00115 0.00000 0.06920 0.06924 -0.21437 D15 -2.30032 0.00126 0.00000 0.06891 0.06892 -2.23140 D16 -0.11670 -0.00121 0.00000 0.03513 0.03511 -0.08159 D17 -2.30061 0.00125 0.00000 0.06939 0.06940 -2.23121 D18 1.96587 0.00136 0.00000 0.06910 0.06907 2.03494 D19 3.12524 0.00019 0.00000 0.00428 0.00427 3.12951 D20 -1.05892 0.00039 0.00000 0.00496 0.00495 -1.05397 D21 1.02826 0.00038 0.00000 0.00469 0.00467 1.03294 D22 -0.98294 -0.00029 0.00000 -0.01457 -0.01445 -0.99738 D23 1.11609 -0.00009 0.00000 -0.01389 -0.01377 1.10232 D24 -3.07991 -0.00010 0.00000 -0.01417 -0.01405 -3.09396 D25 1.02062 -0.00029 0.00000 -0.01396 -0.01407 1.00654 D26 3.11964 -0.00008 0.00000 -0.01329 -0.01340 3.10624 D27 -1.07636 -0.00009 0.00000 -0.01356 -0.01367 -1.09003 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.058254 0.001800 NO RMS Displacement 0.016556 0.001200 NO Predicted change in Energy=-2.518167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677033 -0.588604 0.608357 2 6 0 0.539868 0.311699 0.367171 3 6 0 1.877237 -0.311459 0.845054 4 6 0 2.663781 0.588499 1.804809 5 1 0 3.595907 0.112675 2.131499 6 1 0 2.925144 1.542993 1.331429 7 1 0 2.073165 0.816453 2.700966 8 1 0 2.506599 -0.563867 -0.017977 9 1 0 1.671364 -1.265261 1.350151 10 1 0 0.601392 0.564682 -0.698973 11 1 0 0.377789 1.265372 0.888667 12 1 0 -1.603897 -0.113731 0.265699 13 1 0 -0.576845 -1.543582 0.077462 14 1 0 -0.791660 -0.815869 1.675391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532829 0.000000 3 C 2.580142 1.550889 0.000000 4 C 3.738731 2.579618 1.532874 0.000000 5 H 4.590183 3.534380 2.188300 1.096355 0.000000 6 H 4.247613 2.852266 2.184870 1.097023 1.770831 7 H 3.730521 2.837671 2.180592 1.097218 1.771536 8 H 3.244752 2.187004 1.097556 2.162221 2.502908 9 H 2.554034 2.175623 1.098747 2.151285 2.492605 10 H 2.161839 1.097473 2.186189 3.243908 4.145239 11 H 2.151383 1.098962 2.176382 2.554062 3.637255 12 H 1.096356 2.187925 3.534550 4.590758 5.529054 13 H 1.097210 2.184731 2.851289 4.246311 4.937016 14 H 1.096974 2.180784 2.840230 3.732167 4.507880 6 7 8 9 10 6 H 0.000000 7 H 1.769000 0.000000 8 H 2.536717 3.079902 0.000000 9 H 3.075484 2.513897 1.749670 0.000000 10 H 3.237197 3.713366 2.316720 2.948294 0.000000 11 H 2.600409 2.521955 2.949567 2.879305 1.749733 12 H 4.938899 4.507389 4.144788 3.637223 2.500827 13 H 4.833560 4.413060 3.236755 2.598393 2.536902 14 H 4.415560 3.453043 3.716116 2.524722 3.079630 11 12 13 14 11 H 0.000000 12 H 2.493410 0.000000 13 H 3.075647 1.770520 0.000000 14 H 2.513585 1.771993 1.768923 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.7852242 3.6956533 3.6524082 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2272854050 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.08D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.002033 0.001484 0.005416 Rot= 1.000000 -0.000111 -0.000054 0.000262 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452878124 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212362 -0.000585963 -0.001242899 2 6 0.000169971 0.001021813 0.001105632 3 6 -0.000800575 -0.000952235 0.001009639 4 6 0.000490423 0.000451224 -0.000809138 5 1 0.000023211 -0.000006664 -0.000063099 6 1 0.000030707 0.000060463 -0.000015674 7 1 0.000018200 0.000009899 -0.000071233 8 1 -0.000034020 0.000092316 0.000016350 9 1 0.000043575 -0.000069414 0.000003377 10 1 -0.000064576 -0.000041578 -0.000020801 11 1 -0.000020271 -0.000014149 -0.000067006 12 1 -0.000014759 0.000023999 0.000050673 13 1 -0.000008429 0.000004197 0.000046627 14 1 -0.000045820 0.000006091 0.000057552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242899 RMS 0.000435032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098580 RMS 0.000237359 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-04 DEPred=-2.52D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.0363D+00 5.1351D-01 Trust test= 9.96D-01 RLast= 1.71D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00292 0.01244 0.03907 0.04077 Eigenvalues --- 0.04199 0.04804 0.04816 0.04928 0.05223 Eigenvalues --- 0.07381 0.07619 0.09624 0.12286 0.12666 Eigenvalues --- 0.12833 0.13839 0.14458 0.15788 0.16419 Eigenvalues --- 0.19187 0.23362 0.28316 0.28858 0.31202 Eigenvalues --- 0.32948 0.33024 0.33318 0.33440 0.33552 Eigenvalues --- 0.33733 0.33987 0.34023 0.34517 0.34716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06481037D-06 EMin= 2.68235755D-03 Quartic linear search produced a step of 0.02738. Iteration 1 RMS(Cart)= 0.00137767 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89663 0.00004 -0.00001 0.00022 0.00021 2.89684 R2 2.07181 0.00001 0.00000 0.00004 0.00004 2.07185 R3 2.07343 -0.00003 0.00000 -0.00013 -0.00013 2.07330 R4 2.07298 0.00006 0.00000 0.00022 0.00021 2.07319 R5 2.93075 0.00000 0.00005 -0.00011 -0.00006 2.93069 R6 2.07392 0.00001 0.00000 0.00002 0.00002 2.07394 R7 2.07674 -0.00004 0.00000 -0.00012 -0.00012 2.07662 R8 2.89671 -0.00002 0.00000 -0.00005 -0.00005 2.89666 R9 2.07408 -0.00005 0.00000 -0.00010 -0.00010 2.07398 R10 2.07633 0.00005 -0.00001 0.00010 0.00009 2.07642 R11 2.07181 0.00001 0.00000 0.00003 0.00003 2.07184 R12 2.07307 0.00006 -0.00001 0.00019 0.00018 2.07325 R13 2.07344 -0.00007 0.00001 -0.00022 -0.00021 2.07323 A1 1.94720 -0.00001 0.00000 -0.00010 -0.00010 1.94710 A2 1.94184 0.00004 -0.00003 0.00036 0.00032 1.94216 A3 1.93659 0.00001 0.00002 0.00004 0.00007 1.93666 A4 1.87859 0.00001 0.00000 0.00042 0.00041 1.87900 A5 1.88116 -0.00004 0.00001 -0.00068 -0.00067 1.88049 A6 1.87536 -0.00002 0.00000 -0.00005 -0.00005 1.87531 A7 1.98243 -0.00004 0.00001 -0.00024 -0.00023 1.98220 A8 1.91002 -0.00046 -0.00074 -0.00023 -0.00097 1.90905 A9 1.89436 0.00043 0.00075 -0.00047 0.00028 1.89464 A10 1.92156 0.00007 0.00002 0.00009 0.00010 1.92167 A11 1.90672 0.00003 0.00000 0.00087 0.00087 1.90759 A12 1.84338 -0.00001 -0.00001 -0.00001 -0.00002 1.84336 A13 1.98177 0.00009 -0.00001 0.00053 0.00052 1.98228 A14 1.92260 -0.00007 0.00005 -0.00117 -0.00113 1.92147 A15 1.90591 0.00002 -0.00001 0.00096 0.00095 1.90686 A16 1.91040 -0.00045 -0.00074 -0.00031 -0.00105 1.90935 A17 1.89439 0.00040 0.00074 -0.00013 0.00061 1.89499 A18 1.84344 0.00002 -0.00001 0.00012 0.00011 1.84356 A19 1.94767 -0.00007 0.00002 -0.00059 -0.00057 1.94710 A20 1.94217 0.00003 -0.00003 0.00001 -0.00002 1.94215 A21 1.93601 0.00001 0.00001 0.00035 0.00037 1.93638 A22 1.87931 -0.00001 0.00002 -0.00029 -0.00027 1.87903 A23 1.88015 0.00005 -0.00003 0.00056 0.00053 1.88068 A24 1.87541 -0.00001 0.00000 -0.00002 -0.00002 1.87539 D1 3.13422 0.00018 0.00019 -0.00054 -0.00034 3.13387 D2 -0.99383 -0.00012 -0.00036 -0.00076 -0.00111 -0.99494 D3 1.00979 -0.00014 -0.00034 -0.00115 -0.00150 1.00829 D4 -1.05072 0.00021 0.00016 0.00017 0.00033 -1.05039 D5 1.10441 -0.00008 -0.00038 -0.00005 -0.00043 1.10398 D6 3.10803 -0.00011 -0.00037 -0.00045 -0.00082 3.10721 D7 1.03629 0.00022 0.00016 0.00037 0.00053 1.03681 D8 -3.09177 -0.00007 -0.00039 0.00015 -0.00024 -3.09200 D9 -1.08814 -0.00010 -0.00038 -0.00025 -0.00063 -1.08876 D10 -2.19912 -0.00110 0.00000 0.00000 0.00000 -2.19912 D11 1.93445 -0.00052 0.00094 0.00092 0.00186 1.93630 D12 -0.08259 -0.00051 0.00093 0.00088 0.00181 -0.08078 D13 1.93525 -0.00052 0.00096 0.00040 0.00136 1.93661 D14 -0.21437 0.00007 0.00190 0.00132 0.00322 -0.21115 D15 -2.23140 0.00007 0.00189 0.00128 0.00317 -2.22823 D16 -0.08159 -0.00055 0.00096 -0.00013 0.00083 -0.08076 D17 -2.23121 0.00003 0.00190 0.00078 0.00268 -2.22853 D18 2.03494 0.00003 0.00189 0.00075 0.00264 2.03758 D19 3.12951 0.00027 0.00012 0.00326 0.00337 3.13288 D20 -1.05397 0.00024 0.00014 0.00249 0.00263 -1.05134 D21 1.03294 0.00025 0.00013 0.00271 0.00284 1.03577 D22 -0.99738 -0.00010 -0.00040 0.00187 0.00148 -0.99590 D23 1.10232 -0.00013 -0.00038 0.00111 0.00073 1.10305 D24 -3.09396 -0.00012 -0.00038 0.00132 0.00094 -3.09301 D25 1.00654 -0.00010 -0.00039 0.00178 0.00139 1.00793 D26 3.10624 -0.00013 -0.00037 0.00101 0.00064 3.10689 D27 -1.09003 -0.00012 -0.00037 0.00123 0.00085 -1.08918 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003801 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-7.054497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677126 -0.588449 0.608210 2 6 0 0.539975 0.311750 0.366937 3 6 0 1.876948 -0.311450 0.845770 4 6 0 2.663810 0.588278 1.805435 5 1 0 3.597080 0.112861 2.129488 6 1 0 2.923610 1.543607 1.332664 7 1 0 2.074567 0.814721 2.702741 8 1 0 2.506532 -0.562296 -0.017484 9 1 0 1.671789 -1.265999 1.349846 10 1 0 0.601470 0.562904 -0.699649 11 1 0 0.377485 1.266219 0.886714 12 1 0 -1.603858 -0.113508 0.265218 13 1 0 -0.576936 -1.543912 0.078331 14 1 0 -0.792536 -0.814727 1.675485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532940 0.000000 3 C 2.580012 1.550857 0.000000 4 C 3.738969 2.580004 1.532847 0.000000 5 H 4.590748 3.534407 2.187881 1.096369 0.000000 6 H 4.246858 2.851634 2.184903 1.097115 1.770741 7 H 3.731992 2.839707 2.180747 1.097106 1.771799 8 H 3.244666 2.186112 1.097501 2.161387 2.500924 9 H 2.554702 2.176328 1.098793 2.151747 2.493160 10 H 2.161230 1.097482 2.186244 3.244894 4.144905 11 H 2.151642 1.098900 2.176949 2.555570 3.638752 12 H 1.096378 2.187969 3.534435 4.591052 5.529602 13 H 1.097141 2.185009 2.851223 4.246358 4.937059 14 H 1.097086 2.181017 2.840398 3.732511 4.509464 6 7 8 9 10 6 H 0.000000 7 H 1.768972 0.000000 8 H 2.536076 3.079350 0.000000 9 H 3.075913 2.514350 1.749739 0.000000 10 H 3.237964 3.716139 2.315315 2.948033 0.000000 11 H 2.599725 2.526241 2.948539 2.881292 1.749676 12 H 4.937959 4.509317 4.144470 3.637927 2.500394 13 H 4.833213 4.413745 3.237364 2.598220 2.536251 14 H 4.414636 3.454076 3.716681 2.526378 3.079348 11 12 13 14 11 H 0.000000 12 H 2.493115 0.000000 13 H 3.075913 1.770748 0.000000 14 H 2.514248 1.771667 1.768925 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.7858547 3.6951304 3.6519449 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2229332147 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.08D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000149 0.000081 0.000010 Rot= 1.000000 0.000016 0.000062 0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452878829 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146753 -0.000468141 -0.001020999 2 6 0.000013198 0.000828861 0.001060277 3 6 -0.000681093 -0.000830956 0.000824576 4 6 0.000517264 0.000468059 -0.000860280 5 1 -0.000003168 0.000009261 0.000001898 6 1 0.000001719 0.000005005 -0.000006571 7 1 -0.000001577 0.000011914 -0.000003940 8 1 0.000001908 -0.000000160 0.000002398 9 1 0.000000365 0.000002527 0.000004478 10 1 0.000003991 -0.000008729 -0.000007238 11 1 0.000003963 -0.000010488 -0.000003975 12 1 -0.000001067 -0.000004842 -0.000001993 13 1 0.000003129 -0.000002432 0.000006728 14 1 -0.000005385 0.000000120 0.000004642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060277 RMS 0.000382856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019786 RMS 0.000217798 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.05D-07 DEPred=-7.05D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.47D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00291 0.01242 0.03851 0.04075 Eigenvalues --- 0.04198 0.04805 0.04824 0.04923 0.05176 Eigenvalues --- 0.07396 0.07633 0.09657 0.12245 0.12659 Eigenvalues --- 0.12827 0.13918 0.14411 0.15806 0.16416 Eigenvalues --- 0.19343 0.23379 0.28323 0.28846 0.31199 Eigenvalues --- 0.32954 0.33052 0.33317 0.33447 0.33550 Eigenvalues --- 0.33724 0.33935 0.34021 0.34439 0.34704 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.79351011D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99782 0.00218 Iteration 1 RMS(Cart)= 0.00011159 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89684 0.00000 0.00000 0.00000 0.00000 2.89684 R2 2.07185 0.00000 0.00000 0.00000 0.00000 2.07186 R3 2.07330 0.00000 0.00000 -0.00001 -0.00001 2.07328 R4 2.07319 0.00001 0.00000 0.00002 0.00002 2.07321 R5 2.93069 -0.00001 0.00000 -0.00002 -0.00002 2.93068 R6 2.07394 0.00000 0.00000 0.00001 0.00001 2.07395 R7 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R8 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R9 2.07398 0.00000 0.00000 0.00001 0.00001 2.07398 R10 2.07642 0.00000 0.00000 0.00000 0.00000 2.07641 R11 2.07184 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.07325 0.00000 0.00000 0.00001 0.00001 2.07326 R13 2.07323 0.00000 0.00000 -0.00001 -0.00001 2.07322 A1 1.94710 0.00000 0.00000 0.00000 0.00000 1.94710 A2 1.94216 0.00000 0.00000 0.00002 0.00002 1.94218 A3 1.93666 0.00000 0.00000 0.00002 0.00002 1.93669 A4 1.87900 0.00000 0.00000 0.00002 0.00001 1.87902 A5 1.88049 0.00000 0.00000 -0.00005 -0.00004 1.88045 A6 1.87531 0.00000 0.00000 -0.00001 -0.00001 1.87530 A7 1.98220 0.00001 0.00000 0.00007 0.00007 1.98227 A8 1.90905 -0.00041 0.00000 0.00000 0.00000 1.90904 A9 1.89464 0.00041 0.00000 -0.00003 -0.00003 1.89461 A10 1.92167 0.00001 0.00000 0.00000 0.00000 1.92167 A11 1.90759 -0.00002 0.00000 -0.00008 -0.00008 1.90751 A12 1.84336 0.00000 0.00000 0.00003 0.00003 1.84339 A13 1.98228 0.00000 0.00000 -0.00002 -0.00003 1.98226 A14 1.92147 0.00001 0.00000 -0.00002 -0.00002 1.92145 A15 1.90686 -0.00001 0.00000 0.00002 0.00002 1.90687 A16 1.90935 -0.00040 0.00000 -0.00003 -0.00002 1.90933 A17 1.89499 0.00041 0.00000 0.00005 0.00005 1.89504 A18 1.84356 0.00000 0.00000 0.00001 0.00001 1.84357 A19 1.94710 0.00000 0.00000 -0.00001 -0.00001 1.94709 A20 1.94215 0.00000 0.00000 -0.00003 -0.00003 1.94212 A21 1.93638 0.00001 0.00000 0.00006 0.00006 1.93644 A22 1.87903 0.00000 0.00000 -0.00004 -0.00004 1.87900 A23 1.88068 0.00000 0.00000 0.00002 0.00002 1.88070 A24 1.87539 0.00000 0.00000 0.00000 0.00000 1.87539 D1 3.13387 0.00019 0.00000 -0.00008 -0.00008 3.13379 D2 -0.99494 -0.00010 0.00000 -0.00004 -0.00003 -0.99498 D3 1.00829 -0.00009 0.00000 -0.00001 -0.00001 1.00829 D4 -1.05039 0.00019 0.00000 -0.00005 -0.00006 -1.05045 D5 1.10398 -0.00010 0.00000 -0.00001 -0.00001 1.10397 D6 3.10721 -0.00009 0.00000 0.00002 0.00002 3.10723 D7 1.03681 0.00019 0.00000 -0.00004 -0.00004 1.03677 D8 -3.09200 -0.00010 0.00000 0.00001 0.00001 -3.09199 D9 -1.08876 -0.00009 0.00000 0.00003 0.00003 -1.08873 D10 -2.19912 -0.00102 0.00000 0.00000 0.00000 -2.19912 D11 1.93630 -0.00050 0.00000 0.00007 0.00007 1.93637 D12 -0.08078 -0.00050 0.00000 0.00006 0.00006 -0.08072 D13 1.93661 -0.00051 0.00000 -0.00005 -0.00005 1.93656 D14 -0.21115 0.00001 -0.00001 0.00003 0.00002 -0.21113 D15 -2.22823 0.00001 -0.00001 0.00001 0.00001 -2.22823 D16 -0.08076 -0.00050 0.00000 -0.00004 -0.00005 -0.08081 D17 -2.22853 0.00001 -0.00001 0.00003 0.00002 -2.22850 D18 2.03758 0.00001 -0.00001 0.00002 0.00001 2.03759 D19 3.13288 0.00019 -0.00001 -0.00018 -0.00018 3.13270 D20 -1.05134 0.00019 -0.00001 -0.00026 -0.00026 -1.05161 D21 1.03577 0.00019 -0.00001 -0.00024 -0.00024 1.03553 D22 -0.99590 -0.00010 0.00000 -0.00025 -0.00025 -0.99615 D23 1.10305 -0.00010 0.00000 -0.00033 -0.00033 1.10273 D24 -3.09301 -0.00010 0.00000 -0.00031 -0.00031 -3.09332 D25 1.00793 -0.00009 0.00000 -0.00022 -0.00023 1.00770 D26 3.10689 -0.00009 0.00000 -0.00030 -0.00030 3.10658 D27 -1.08918 -0.00009 0.00000 -0.00028 -0.00028 -1.08947 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-2.616726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5509 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5608 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2775 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.9625 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6589 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7442 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5716 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3802 -DE/DX = -0.0004 ! ! A9 A(1,2,11) 108.5546 -DE/DX = 0.0004 ! ! A10 A(3,2,10) 110.1035 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2967 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6166 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5764 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.092 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2548 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3978 -DE/DX = -0.0004 ! ! A17 A(4,3,9) 108.5751 -DE/DX = 0.0004 ! ! A18 A(8,3,9) 105.628 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5609 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2772 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9464 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6608 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7551 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4518 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.5578 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -57.006 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 57.771 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -60.1831 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 63.2531 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 178.0302 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 59.4051 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -177.1587 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -62.3816 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -126.0001 -DE/DX = -0.001 ! ! D11 D(1,2,3,8) 110.9421 -DE/DX = -0.0005 ! ! D12 D(1,2,3,9) -4.6282 -DE/DX = -0.0005 ! ! D13 D(10,2,3,4) 110.9597 -DE/DX = -0.0005 ! ! D14 D(10,2,3,8) -12.0981 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -127.6684 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -4.6273 -DE/DX = -0.0005 ! ! D17 D(11,2,3,8) -127.6851 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 116.7446 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5011 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -60.2375 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 59.3454 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -57.061 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 63.2004 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -177.2166 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 57.75 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 178.0114 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -62.4056 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924206 RMS(Int)= 0.00636825 Iteration 2 RMS(Cart)= 0.00005991 RMS(Int)= 0.00636815 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636815 Iteration 1 RMS(Cart)= 0.00608860 RMS(Int)= 0.00418649 Iteration 2 RMS(Cart)= 0.00400861 RMS(Int)= 0.00463399 Iteration 3 RMS(Cart)= 0.00263800 RMS(Int)= 0.00532635 Iteration 4 RMS(Cart)= 0.00173552 RMS(Int)= 0.00589602 Iteration 5 RMS(Cart)= 0.00114157 RMS(Int)= 0.00630636 Iteration 6 RMS(Cart)= 0.00075080 RMS(Int)= 0.00658861 Iteration 7 RMS(Cart)= 0.00049375 RMS(Int)= 0.00677887 Iteration 8 RMS(Cart)= 0.00032469 RMS(Int)= 0.00690582 Iteration 9 RMS(Cart)= 0.00021351 RMS(Int)= 0.00699004 Iteration 10 RMS(Cart)= 0.00014040 RMS(Int)= 0.00704573 Iteration 11 RMS(Cart)= 0.00009232 RMS(Int)= 0.00708248 Iteration 12 RMS(Cart)= 0.00006070 RMS(Int)= 0.00710670 Iteration 13 RMS(Cart)= 0.00003992 RMS(Int)= 0.00712265 Iteration 14 RMS(Cart)= 0.00002625 RMS(Int)= 0.00713315 Iteration 15 RMS(Cart)= 0.00001726 RMS(Int)= 0.00714006 Iteration 16 RMS(Cart)= 0.00001135 RMS(Int)= 0.00714460 Iteration 17 RMS(Cart)= 0.00000746 RMS(Int)= 0.00714759 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00714955 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715085 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715170 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715225 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669899 -0.581114 0.623983 2 6 0 0.547108 0.307141 0.341187 3 6 0 1.887838 -0.306888 0.821336 4 6 0 2.648170 0.580941 1.813023 5 1 0 3.579025 0.107151 2.146277 6 1 0 2.908961 1.547163 1.363425 7 1 0 2.039695 0.785533 2.702749 8 1 0 2.517996 -0.555670 -0.042101 9 1 0 1.689101 -1.261454 1.327944 10 1 0 0.608263 0.556403 -0.725868 11 1 0 0.378084 1.261522 0.859019 12 1 0 -1.600591 -0.107794 0.289561 13 1 0 -0.585181 -1.547530 0.111513 14 1 0 -0.765759 -0.785404 1.697658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532996 0.000000 3 C 2.579956 1.550849 0.000000 4 C 3.711303 2.579870 1.532901 0.000000 5 H 4.565572 3.534243 2.187924 1.096370 0.000000 6 H 4.229016 2.856742 2.184961 1.097149 1.770728 7 H 3.678436 2.834369 2.180862 1.097138 1.771835 8 H 3.256838 2.185350 1.097504 2.179521 2.520737 9 H 2.554076 2.176770 1.098793 2.132964 2.472764 10 H 2.179390 1.097487 2.185503 3.256960 4.156498 11 H 2.132796 1.098891 2.177312 2.554721 3.638080 12 H 1.096383 2.188023 3.534340 4.565880 5.506543 13 H 1.097162 2.185094 2.856373 4.228484 4.921265 14 H 1.097133 2.181121 2.835225 3.679011 4.458146 6 7 8 9 10 6 H 0.000000 7 H 1.769037 0.000000 8 H 2.559348 3.092216 0.000000 9 H 3.062294 2.490615 1.749920 0.000000 10 H 3.261895 3.722487 2.313293 2.948043 0.000000 11 H 2.596411 2.527222 2.948462 2.881677 1.749869 12 H 4.922207 4.457936 4.156123 3.637477 2.520176 13 H 4.832539 4.364363 3.261456 2.594976 2.559697 14 H 4.365335 3.368772 3.723250 2.527775 3.092226 11 12 13 14 11 H 0.000000 12 H 2.472745 0.000000 13 H 3.062258 1.770762 0.000000 14 H 2.490302 1.771676 1.768983 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3384506 3.7138423 3.6964262 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3020542764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.10D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002674 0.000557 -0.007458 Rot= 1.000000 -0.000037 0.000001 0.000107 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452484326 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341939 -0.001794928 -0.003626762 2 6 -0.000368693 0.002432607 0.004410633 3 6 -0.002499697 -0.002439866 0.003655082 4 6 0.002046585 0.001801620 -0.003018412 5 1 0.000012820 0.000002406 0.000025523 6 1 0.000197601 0.000241768 0.000296605 7 1 -0.000210143 -0.000258669 -0.000315969 8 1 0.001261588 0.001273311 0.001014936 9 1 -0.000882599 -0.001083815 -0.001661613 10 1 -0.001608434 -0.001283160 -0.000026040 11 1 0.001724286 0.001089029 -0.000744092 12 1 -0.000022162 0.000001075 0.000001504 13 1 -0.000348792 -0.000248986 0.000102300 14 1 0.000355700 0.000267607 -0.000113695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004410633 RMS 0.001564586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003282176 RMS 0.000905049 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00291 0.01243 0.03835 0.04078 Eigenvalues --- 0.04198 0.04805 0.04825 0.04923 0.05175 Eigenvalues --- 0.07390 0.07633 0.09657 0.12238 0.12659 Eigenvalues --- 0.12823 0.13909 0.14416 0.15806 0.16413 Eigenvalues --- 0.19322 0.23374 0.28320 0.28849 0.31180 Eigenvalues --- 0.32954 0.33052 0.33318 0.33445 0.33551 Eigenvalues --- 0.33724 0.33934 0.34021 0.34436 0.34703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.93590077D-04 EMin= 2.72201061D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01683182 RMS(Int)= 0.00029792 Iteration 2 RMS(Cart)= 0.00028696 RMS(Int)= 0.00008853 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008853 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89694 0.00010 0.00000 0.00001 0.00001 2.89696 R2 2.07186 0.00002 0.00000 0.00005 0.00005 2.07192 R3 2.07334 0.00014 0.00000 -0.00030 -0.00030 2.07304 R4 2.07328 -0.00019 0.00000 0.00025 0.00025 2.07354 R5 2.93068 0.00013 0.00000 0.00118 0.00118 2.93186 R6 2.07395 -0.00036 0.00000 0.00001 0.00001 2.07396 R7 2.07660 0.00033 0.00000 -0.00031 -0.00031 2.07629 R8 2.89676 0.00009 0.00000 -0.00008 -0.00008 2.89668 R9 2.07398 -0.00036 0.00000 -0.00006 -0.00006 2.07392 R10 2.07642 0.00033 0.00000 -0.00024 -0.00024 2.07617 R11 2.07184 0.00002 0.00000 -0.00003 -0.00003 2.07181 R12 2.07331 0.00013 0.00000 -0.00008 -0.00008 2.07323 R13 2.07329 -0.00019 0.00000 -0.00005 -0.00005 2.07324 A1 1.94710 0.00001 0.00000 0.00007 0.00007 1.94717 A2 1.94219 0.00073 0.00000 -0.00065 -0.00065 1.94153 A3 1.93669 -0.00074 0.00000 0.00103 0.00103 1.93772 A4 1.87899 -0.00024 0.00000 0.00047 0.00047 1.87946 A5 1.88044 0.00023 0.00000 -0.00084 -0.00084 1.87960 A6 1.87531 0.00000 0.00000 -0.00011 -0.00011 1.87520 A7 1.98208 0.00015 0.00000 0.00070 0.00052 1.98261 A8 1.93392 -0.00241 0.00000 -0.02744 -0.02740 1.90652 A9 1.86940 0.00235 0.00000 0.02665 0.02668 1.89608 A10 1.92066 0.00109 0.00000 0.00128 0.00108 1.92174 A11 1.90810 -0.00110 0.00000 -0.00013 -0.00032 1.90778 A12 1.84365 -0.00006 0.00000 -0.00007 0.00014 1.84379 A13 1.98208 0.00016 0.00000 -0.00011 -0.00029 1.98179 A14 1.92043 0.00109 0.00000 0.00101 0.00079 1.92122 A15 1.90746 -0.00111 0.00000 0.00062 0.00043 1.90789 A16 1.93420 -0.00241 0.00000 -0.02759 -0.02756 1.90664 A17 1.86983 0.00236 0.00000 0.02739 0.02742 1.89725 A18 1.84383 -0.00006 0.00000 -0.00023 -0.00001 1.84382 A19 1.94710 0.00002 0.00000 0.00000 0.00000 1.94710 A20 1.94213 0.00072 0.00000 -0.00122 -0.00122 1.94092 A21 1.93644 -0.00074 0.00000 0.00126 0.00126 1.93770 A22 1.87897 -0.00024 0.00000 0.00001 0.00001 1.87898 A23 1.88070 0.00024 0.00000 -0.00015 -0.00015 1.88055 A24 1.87541 0.00000 0.00000 0.00009 0.00009 1.87550 D1 3.12215 0.00009 0.00000 0.00602 0.00601 3.12817 D2 -0.98887 -0.00025 0.00000 -0.01342 -0.01330 -1.00217 D3 1.01382 -0.00024 0.00000 -0.01268 -0.01279 1.00102 D4 -1.06211 0.00030 0.00000 0.00622 0.00622 -1.05589 D5 1.11005 -0.00005 0.00000 -0.01322 -0.01310 1.09696 D6 3.11274 -0.00004 0.00000 -0.01247 -0.01259 3.10015 D7 1.02514 0.00029 0.00000 0.00633 0.00633 1.03147 D8 -3.08588 -0.00005 0.00000 -0.01311 -0.01298 -3.09887 D9 -1.08320 -0.00005 0.00000 -0.01236 -0.01248 -1.09567 D10 -2.13629 -0.00328 0.00000 0.00000 0.00000 -2.13629 D11 1.96741 -0.00106 0.00000 0.03580 0.03582 2.00322 D12 -0.04977 -0.00096 0.00000 0.03515 0.03513 -0.01463 D13 1.96759 -0.00106 0.00000 0.03478 0.03480 2.00239 D14 -0.21190 0.00116 0.00000 0.07057 0.07062 -0.14128 D15 -2.22907 0.00126 0.00000 0.06993 0.06993 -2.15914 D16 -0.04986 -0.00097 0.00000 0.03422 0.03420 -0.01566 D17 -2.22935 0.00125 0.00000 0.07001 0.07002 -2.15933 D18 2.03666 0.00135 0.00000 0.06936 0.06933 2.10599 D19 3.12106 0.00009 0.00000 0.00618 0.00617 3.12723 D20 -1.06327 0.00030 0.00000 0.00536 0.00535 -1.05792 D21 1.02390 0.00029 0.00000 0.00551 0.00550 1.02940 D22 -0.99005 -0.00025 0.00000 -0.01435 -0.01422 -1.00427 D23 1.10881 -0.00004 0.00000 -0.01517 -0.01504 1.09377 D24 -3.08721 -0.00006 0.00000 -0.01502 -0.01489 -3.10210 D25 1.01323 -0.00024 0.00000 -0.01346 -0.01358 0.99965 D26 3.11209 -0.00003 0.00000 -0.01428 -0.01440 3.09769 D27 -1.08393 -0.00004 0.00000 -0.01413 -0.01425 -1.09818 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.060393 0.001800 NO RMS Displacement 0.016816 0.001200 NO Predicted change in Energy=-2.541389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672693 -0.578835 0.628106 2 6 0 0.545705 0.307744 0.345998 3 6 0 1.886361 -0.308136 0.826009 4 6 0 2.647302 0.578740 1.818015 5 1 0 3.580802 0.106808 2.146422 6 1 0 2.903579 1.546575 1.369389 7 1 0 2.042067 0.779705 2.710742 8 1 0 2.531658 -0.523712 -0.035130 9 1 0 1.690775 -1.279699 1.300219 10 1 0 0.593682 0.525044 -0.728698 11 1 0 0.395061 1.278498 0.838080 12 1 0 -1.602027 -0.106638 0.288268 13 1 0 -0.585764 -1.547203 0.120043 14 1 0 -0.773698 -0.778891 1.702243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533004 0.000000 3 C 2.580930 1.551475 0.000000 4 C 3.711904 2.580113 1.532859 0.000000 5 H 4.568108 3.534645 2.187876 1.096355 0.000000 6 H 4.225706 2.853350 2.184021 1.097108 1.770689 7 H 3.681430 2.837933 2.181711 1.097113 1.771709 8 H 3.272734 2.186455 1.097470 2.159380 2.501485 9 H 2.555177 2.177544 1.098664 2.153335 2.492120 10 H 2.159438 1.097494 2.186852 3.272000 4.167028 11 H 2.152644 1.098728 2.177505 2.553923 3.637796 12 H 1.096412 2.188103 3.535338 4.568004 5.509991 13 H 1.097005 2.184514 2.853958 4.225572 4.919576 14 H 1.097268 2.181972 2.839949 3.682364 4.465806 6 7 8 9 10 6 H 0.000000 7 H 1.769045 0.000000 8 H 2.529246 3.078702 0.000000 9 H 3.076280 2.520739 1.749787 0.000000 10 H 3.283462 3.740645 2.310125 2.928688 0.000000 11 H 2.578142 2.543283 2.928395 2.904620 1.749839 12 H 4.919595 4.464684 4.167239 3.639046 2.500876 13 H 4.827819 4.362535 3.284803 2.578178 2.530941 14 H 4.363594 3.372658 3.742854 2.546774 3.078872 11 12 13 14 11 H 0.000000 12 H 2.491837 0.000000 13 H 3.076065 1.770965 0.000000 14 H 2.519053 1.771265 1.768892 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3451323 3.7109599 3.6935248 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2753837645 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.14D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001748 0.001306 0.005086 Rot= 1.000000 -0.000077 0.000020 0.000289 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452738159 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061966 -0.000303793 -0.000463395 2 6 0.000012709 0.000527508 0.000691991 3 6 -0.000476593 -0.000553028 0.000454693 4 6 0.000390551 0.000339651 -0.000562768 5 1 0.000001568 -0.000006791 0.000034986 6 1 -0.000033083 -0.000009663 0.000030266 7 1 -0.000026349 -0.000012907 0.000015842 8 1 0.000008258 0.000027098 0.000017572 9 1 -0.000012657 -0.000024210 -0.000035139 10 1 0.000005175 -0.000046183 0.000018484 11 1 0.000009233 0.000099241 -0.000086433 12 1 0.000026855 -0.000010006 -0.000034846 13 1 -0.000003530 -0.000034299 -0.000031681 14 1 0.000035898 0.000007382 -0.000049571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691991 RMS 0.000240435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590089 RMS 0.000129269 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-04 DEPred=-2.54D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 4.0363D+00 5.1892D-01 Trust test= 9.99D-01 RLast= 1.73D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00292 0.01236 0.03854 0.04073 Eigenvalues --- 0.04198 0.04805 0.04823 0.04923 0.05174 Eigenvalues --- 0.07397 0.07634 0.09702 0.12244 0.12660 Eigenvalues --- 0.12826 0.13919 0.14411 0.15759 0.16416 Eigenvalues --- 0.19354 0.23382 0.28324 0.28846 0.31206 Eigenvalues --- 0.32954 0.33049 0.33318 0.33442 0.33551 Eigenvalues --- 0.33725 0.33930 0.34021 0.34436 0.34702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.98960835D-07 EMin= 2.72730479D-03 Quartic linear search produced a step of 0.03051. Iteration 1 RMS(Cart)= 0.00107562 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89696 -0.00001 0.00000 0.00001 0.00001 2.89696 R2 2.07192 -0.00001 0.00000 -0.00004 -0.00004 2.07188 R3 2.07304 0.00004 -0.00001 0.00011 0.00010 2.07314 R4 2.07354 -0.00005 0.00001 -0.00015 -0.00015 2.07339 R5 2.93186 -0.00004 0.00004 -0.00012 -0.00008 2.93178 R6 2.07396 -0.00003 0.00000 -0.00003 -0.00003 2.07393 R7 2.07629 0.00005 -0.00001 0.00010 0.00009 2.07639 R8 2.89668 0.00002 0.00000 0.00008 0.00008 2.89676 R9 2.07392 -0.00001 0.00000 0.00000 -0.00001 2.07391 R10 2.07617 0.00001 -0.00001 -0.00002 -0.00002 2.07615 R11 2.07181 0.00002 0.00000 0.00004 0.00003 2.07184 R12 2.07323 -0.00003 0.00000 -0.00011 -0.00011 2.07313 R13 2.07324 0.00002 0.00000 0.00009 0.00009 2.07333 A1 1.94717 -0.00002 0.00000 -0.00002 -0.00002 1.94716 A2 1.94153 0.00001 -0.00002 -0.00030 -0.00032 1.94121 A3 1.93772 -0.00003 0.00003 0.00002 0.00005 1.93777 A4 1.87946 -0.00001 0.00001 -0.00017 -0.00015 1.87931 A5 1.87960 0.00004 -0.00003 0.00040 0.00037 1.87997 A6 1.87520 0.00001 0.00000 0.00009 0.00009 1.87529 A7 1.98261 -0.00011 0.00002 -0.00053 -0.00052 1.98208 A8 1.90652 -0.00020 -0.00084 0.00010 -0.00073 1.90579 A9 1.89608 0.00029 0.00081 0.00045 0.00127 1.89735 A10 1.92174 0.00002 0.00003 -0.00062 -0.00059 1.92115 A11 1.90778 0.00005 -0.00001 0.00097 0.00095 1.90873 A12 1.84379 -0.00004 0.00000 -0.00034 -0.00033 1.84346 A13 1.98179 0.00003 -0.00001 0.00014 0.00012 1.98191 A14 1.92122 0.00000 0.00002 -0.00040 -0.00038 1.92084 A15 1.90789 -0.00002 0.00001 0.00018 0.00019 1.90808 A16 1.90664 -0.00024 -0.00084 0.00028 -0.00056 1.90608 A17 1.89725 0.00024 0.00084 -0.00018 0.00065 1.89790 A18 1.84382 0.00000 0.00000 -0.00003 -0.00002 1.84380 A19 1.94710 0.00002 0.00000 0.00017 0.00017 1.94727 A20 1.94092 0.00002 -0.00004 0.00010 0.00007 1.94098 A21 1.93770 -0.00004 0.00004 -0.00031 -0.00028 1.93742 A22 1.87898 0.00001 0.00000 0.00031 0.00031 1.87929 A23 1.88055 0.00000 0.00000 -0.00020 -0.00020 1.88035 A24 1.87550 0.00000 0.00000 -0.00008 -0.00007 1.87543 D1 3.12817 0.00014 0.00018 0.00035 0.00053 3.12869 D2 -1.00217 -0.00006 -0.00041 -0.00076 -0.00116 -1.00333 D3 1.00102 -0.00006 -0.00039 -0.00086 -0.00126 0.99977 D4 -1.05589 0.00013 0.00019 -0.00008 0.00010 -1.05579 D5 1.09696 -0.00008 -0.00040 -0.00119 -0.00158 1.09537 D6 3.10015 -0.00007 -0.00038 -0.00129 -0.00168 3.09847 D7 1.03147 0.00013 0.00019 -0.00016 0.00003 1.03150 D8 -3.09887 -0.00008 -0.00040 -0.00126 -0.00165 -3.10052 D9 -1.09567 -0.00007 -0.00038 -0.00137 -0.00175 -1.09742 D10 -2.13629 -0.00059 0.00000 0.00000 0.00000 -2.13629 D11 2.00322 -0.00029 0.00109 -0.00017 0.00093 2.00415 D12 -0.01463 -0.00028 0.00107 -0.00001 0.00106 -0.01357 D13 2.00239 -0.00026 0.00106 0.00072 0.00178 2.00417 D14 -0.14128 0.00003 0.00215 0.00055 0.00271 -0.13857 D15 -2.15914 0.00005 0.00213 0.00071 0.00284 -2.15630 D16 -0.01566 -0.00026 0.00104 0.00092 0.00196 -0.01369 D17 -2.15933 0.00004 0.00214 0.00076 0.00289 -2.15644 D18 2.10599 0.00006 0.00212 0.00091 0.00303 2.10902 D19 3.12723 0.00009 0.00019 0.00136 0.00154 3.12878 D20 -1.05792 0.00013 0.00016 0.00194 0.00210 -1.05581 D21 1.02940 0.00012 0.00017 0.00170 0.00187 1.03127 D22 -1.00427 -0.00007 -0.00043 0.00115 0.00072 -1.00355 D23 1.09377 -0.00004 -0.00046 0.00173 0.00128 1.09504 D24 -3.10210 -0.00005 -0.00045 0.00149 0.00104 -3.10106 D25 0.99965 -0.00007 -0.00041 0.00116 0.00074 1.00040 D26 3.09769 -0.00003 -0.00044 0.00175 0.00130 3.09899 D27 -1.09818 -0.00004 -0.00043 0.00151 0.00107 -1.09711 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-5.190109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672595 -0.578579 0.628489 2 6 0 0.545647 0.308117 0.346058 3 6 0 1.886016 -0.308136 0.826245 4 6 0 2.647317 0.578491 1.818263 5 1 0 3.581421 0.107002 2.145649 6 1 0 2.902179 1.546979 1.370384 7 1 0 2.042607 0.778038 2.711721 8 1 0 2.531403 -0.522997 -0.035000 9 1 0 1.690391 -1.280093 1.299600 10 1 0 0.593760 0.523376 -0.729027 11 1 0 0.395339 1.280059 0.836004 12 1 0 -1.601953 -0.106791 0.288219 13 1 0 -0.585242 -1.547011 0.120506 14 1 0 -0.773478 -0.778453 1.702593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533007 0.000000 3 C 2.580452 1.551431 0.000000 4 C 3.711629 2.580214 1.532901 0.000000 5 H 4.568200 3.534813 2.188051 1.096373 0.000000 6 H 4.224620 2.852589 2.184062 1.097051 1.770858 7 H 3.681384 2.838675 2.181585 1.097160 1.771631 8 H 3.272448 2.186135 1.097468 2.159004 2.500933 9 H 2.554646 2.177635 1.098651 2.153846 2.493156 10 H 2.158890 1.097479 2.186369 3.272434 4.166924 11 H 2.153620 1.098776 2.178205 2.555081 3.639005 12 H 1.096391 2.188077 3.534960 4.568035 5.510275 13 H 1.097059 2.184327 2.853067 4.224875 4.919151 14 H 1.097191 2.181952 2.839382 3.681917 4.466036 6 7 8 9 10 6 H 0.000000 7 H 1.768989 0.000000 8 H 2.529304 3.078326 0.000000 9 H 3.076651 2.520723 1.749759 0.000000 10 H 3.283914 3.742026 2.308903 2.927530 0.000000 11 H 2.577025 2.546337 2.927872 2.906280 1.749647 12 H 4.918663 4.465322 4.166814 3.638552 2.500611 13 H 4.826704 4.361861 3.284245 2.576822 2.529477 14 H 4.362162 3.372141 3.742557 2.546507 3.078454 11 12 13 14 11 H 0.000000 12 H 2.492508 0.000000 13 H 3.076654 1.770893 0.000000 14 H 2.520830 1.771427 1.768930 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3419638 3.7114409 3.6939775 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2773291029 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.14D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000102 0.000278 0.000284 Rot= 1.000000 -0.000014 -0.000006 0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452738688 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059335 -0.000243909 -0.000483997 2 6 0.000014258 0.000422355 0.000524569 3 6 -0.000343562 -0.000431148 0.000389299 4 6 0.000272358 0.000257995 -0.000432660 5 1 -0.000003879 0.000002178 0.000009440 6 1 -0.000006428 -0.000002091 0.000001745 7 1 -0.000005189 0.000005980 0.000004717 8 1 0.000004550 -0.000003770 0.000006293 9 1 -0.000002048 0.000003060 0.000006088 10 1 0.000005882 -0.000006020 -0.000001596 11 1 -0.000000999 0.000004481 -0.000007756 12 1 0.000002367 -0.000005993 -0.000008189 13 1 0.000002787 -0.000005116 -0.000001428 14 1 0.000000568 0.000001998 -0.000006526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524569 RMS 0.000191184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504775 RMS 0.000107815 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-07 DEPred=-5.19D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.86D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00292 0.01246 0.03814 0.04054 Eigenvalues --- 0.04197 0.04805 0.04822 0.04927 0.05121 Eigenvalues --- 0.07398 0.07637 0.09705 0.12219 0.12660 Eigenvalues --- 0.12819 0.13899 0.14442 0.15783 0.16412 Eigenvalues --- 0.19333 0.23498 0.28318 0.28845 0.31244 Eigenvalues --- 0.32954 0.33058 0.33315 0.33433 0.33547 Eigenvalues --- 0.33705 0.33867 0.34022 0.34403 0.34687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.45480584D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01885 -0.01885 Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89696 0.00000 0.00000 0.00000 0.00000 2.89696 R2 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R3 2.07314 0.00000 0.00000 0.00001 0.00001 2.07315 R4 2.07339 -0.00001 0.00000 -0.00001 -0.00002 2.07337 R5 2.93178 0.00000 0.00000 -0.00001 -0.00001 2.93176 R6 2.07393 0.00000 0.00000 0.00000 0.00000 2.07394 R7 2.07639 0.00000 0.00000 0.00001 0.00001 2.07640 R8 2.89676 0.00000 0.00000 0.00000 0.00001 2.89677 R9 2.07391 0.00000 0.00000 0.00000 0.00000 2.07392 R10 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 R11 2.07184 0.00000 0.00000 0.00000 0.00000 2.07185 R12 2.07313 -0.00001 0.00000 -0.00002 -0.00002 2.07310 R13 2.07333 0.00000 0.00000 0.00001 0.00002 2.07335 A1 1.94716 0.00000 0.00000 -0.00001 -0.00001 1.94715 A2 1.94121 0.00000 -0.00001 -0.00002 -0.00002 1.94119 A3 1.93777 0.00000 0.00000 0.00001 0.00001 1.93778 A4 1.87931 0.00000 0.00000 -0.00002 -0.00002 1.87929 A5 1.87997 0.00000 0.00001 0.00002 0.00003 1.88000 A6 1.87529 0.00000 0.00000 0.00001 0.00001 1.87530 A7 1.98208 0.00001 -0.00001 0.00004 0.00003 1.98211 A8 1.90579 -0.00020 -0.00001 0.00001 -0.00001 1.90578 A9 1.89735 0.00020 0.00002 0.00000 0.00002 1.89737 A10 1.92115 0.00000 -0.00001 -0.00002 -0.00003 1.92112 A11 1.90873 -0.00001 0.00002 0.00000 0.00002 1.90875 A12 1.84346 0.00000 -0.00001 -0.00003 -0.00003 1.84343 A13 1.98191 0.00001 0.00000 0.00004 0.00004 1.98195 A14 1.92084 0.00001 -0.00001 0.00003 0.00002 1.92086 A15 1.90808 -0.00001 0.00000 -0.00004 -0.00003 1.90805 A16 1.90608 -0.00020 -0.00001 0.00000 -0.00001 1.90607 A17 1.89790 0.00020 0.00001 -0.00003 -0.00002 1.89788 A18 1.84380 0.00000 0.00000 -0.00001 -0.00001 1.84379 A19 1.94727 0.00000 0.00000 -0.00002 -0.00002 1.94725 A20 1.94098 0.00000 0.00000 0.00002 0.00002 1.94100 A21 1.93742 0.00000 -0.00001 0.00000 -0.00001 1.93741 A22 1.87929 0.00000 0.00001 0.00004 0.00005 1.87934 A23 1.88035 0.00000 0.00000 -0.00004 -0.00004 1.88031 A24 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 D1 3.12869 0.00010 0.00001 0.00002 0.00003 3.12873 D2 -1.00333 -0.00005 -0.00002 0.00003 0.00001 -1.00332 D3 0.99977 -0.00005 -0.00002 0.00000 -0.00002 0.99974 D4 -1.05579 0.00009 0.00000 -0.00002 -0.00002 -1.05581 D5 1.09537 -0.00005 -0.00003 -0.00002 -0.00005 1.09533 D6 3.09847 -0.00005 -0.00003 -0.00004 -0.00008 3.09839 D7 1.03150 0.00009 0.00000 -0.00001 -0.00001 1.03149 D8 -3.10052 -0.00005 -0.00003 -0.00001 -0.00004 -3.10056 D9 -1.09742 -0.00005 -0.00003 -0.00004 -0.00007 -1.09749 D10 -2.13629 -0.00050 0.00000 0.00000 0.00000 -2.13629 D11 2.00415 -0.00025 0.00002 -0.00005 -0.00003 2.00412 D12 -0.01357 -0.00025 0.00002 -0.00004 -0.00002 -0.01359 D13 2.00417 -0.00025 0.00003 -0.00002 0.00001 2.00419 D14 -0.13857 0.00001 0.00005 -0.00007 -0.00002 -0.13860 D15 -2.15630 0.00001 0.00005 -0.00006 -0.00001 -2.15630 D16 -0.01369 -0.00025 0.00004 0.00002 0.00006 -0.01363 D17 -2.15644 0.00001 0.00005 -0.00003 0.00003 -2.15642 D18 2.10902 0.00001 0.00006 -0.00002 0.00004 2.10906 D19 3.12878 0.00009 0.00003 -0.00006 -0.00003 3.12875 D20 -1.05581 0.00009 0.00004 0.00000 0.00004 -1.05578 D21 1.03127 0.00009 0.00004 0.00001 0.00004 1.03131 D22 -1.00355 -0.00005 0.00001 0.00001 0.00002 -1.00353 D23 1.09504 -0.00004 0.00002 0.00006 0.00009 1.09513 D24 -3.10106 -0.00004 0.00002 0.00008 0.00010 -3.10096 D25 1.00040 -0.00005 0.00001 -0.00002 0.00000 1.00039 D26 3.09899 -0.00004 0.00002 0.00004 0.00006 3.09905 D27 -1.09711 -0.00004 0.00002 0.00005 0.00007 -1.09704 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-4.588974D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5514 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5639 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2233 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.026 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6767 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7145 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4461 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5651 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1935 -DE/DX = -0.0002 ! ! A9 A(1,2,11) 108.71 -DE/DX = 0.0002 ! ! A10 A(3,2,10) 110.0739 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.3622 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6227 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5549 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0562 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3252 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2102 -DE/DX = -0.0002 ! ! A17 A(4,3,9) 108.7418 -DE/DX = 0.0002 ! ! A18 A(8,3,9) 105.6418 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5704 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2101 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0061 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6754 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7361 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.454 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.261 -DE/DX = 0.0001 ! ! D2 D(12,1,2,10) -57.4864 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.2824 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.4923 -DE/DX = 0.0001 ! ! D5 D(13,1,2,10) 62.7603 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 177.5292 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.1008 -DE/DX = 0.0001 ! ! D8 D(14,1,2,10) -177.6466 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.8778 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -122.4002 -DE/DX = -0.0005 ! ! D11 D(1,2,3,8) 114.8295 -DE/DX = -0.0002 ! ! D12 D(1,2,3,9) -0.7776 -DE/DX = -0.0002 ! ! D13 D(10,2,3,4) 114.8307 -DE/DX = -0.0002 ! ! D14 D(10,2,3,8) -7.9397 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -123.5468 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -0.7846 -DE/DX = -0.0002 ! ! D17 D(11,2,3,8) -123.555 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 120.838 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.2658 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -60.4937 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 59.0874 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -57.4992 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.7414 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -177.6775 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 57.3184 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 177.559 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.8599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00926596 RMS(Int)= 0.00636809 Iteration 2 RMS(Cart)= 0.00005920 RMS(Int)= 0.00636800 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636800 Iteration 1 RMS(Cart)= 0.00610408 RMS(Int)= 0.00418600 Iteration 2 RMS(Cart)= 0.00401860 RMS(Int)= 0.00463346 Iteration 3 RMS(Cart)= 0.00264440 RMS(Int)= 0.00532571 Iteration 4 RMS(Cart)= 0.00173959 RMS(Int)= 0.00589524 Iteration 5 RMS(Cart)= 0.00114415 RMS(Int)= 0.00630543 Iteration 6 RMS(Cart)= 0.00075242 RMS(Int)= 0.00658756 Iteration 7 RMS(Cart)= 0.00049477 RMS(Int)= 0.00677771 Iteration 8 RMS(Cart)= 0.00032533 RMS(Int)= 0.00690458 Iteration 9 RMS(Cart)= 0.00021391 RMS(Int)= 0.00698873 Iteration 10 RMS(Cart)= 0.00014064 RMS(Int)= 0.00704438 Iteration 11 RMS(Cart)= 0.00009247 RMS(Int)= 0.00708109 Iteration 12 RMS(Cart)= 0.00006080 RMS(Int)= 0.00710529 Iteration 13 RMS(Cart)= 0.00003997 RMS(Int)= 0.00712122 Iteration 14 RMS(Cart)= 0.00002628 RMS(Int)= 0.00713170 Iteration 15 RMS(Cart)= 0.00001728 RMS(Int)= 0.00713860 Iteration 16 RMS(Cart)= 0.00001136 RMS(Int)= 0.00714314 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.00714612 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00714808 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00714937 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715022 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715078 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664766 -0.570789 0.644267 2 6 0 0.552488 0.303201 0.320673 3 6 0 1.896838 -0.303184 0.802280 4 6 0 2.631274 0.570704 1.825455 5 1 0 3.563115 0.100946 2.161678 6 1 0 2.886016 1.549774 1.401093 7 1 0 2.007925 0.747873 2.710840 8 1 0 2.542702 -0.515886 -0.059147 9 1 0 1.708124 -1.275132 1.278455 10 1 0 0.600371 0.516237 -0.754866 11 1 0 0.395043 1.275175 0.808327 12 1 0 -1.598002 -0.100794 0.312224 13 1 0 -0.592229 -1.549784 0.154458 14 1 0 -0.746087 -0.748341 1.723967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533062 0.000000 3 C 2.580386 1.551427 0.000000 4 C 3.682674 2.580170 1.532959 0.000000 5 H 4.541887 3.534697 2.188096 1.096379 0.000000 6 H 4.204477 2.857727 2.184148 1.097066 1.770891 7 H 3.626688 2.833537 2.181666 1.097206 1.771641 8 H 3.284152 2.185433 1.097469 2.177211 2.520673 9 H 2.555172 2.178068 1.098653 2.135070 2.472784 10 H 2.177102 1.097480 2.185630 3.284142 4.178103 11 H 2.134875 1.098785 2.178678 2.555691 3.639650 12 H 1.096393 2.188125 3.534830 4.541756 5.486192 13 H 1.097090 2.184390 2.858171 4.204720 4.901095 14 H 1.097219 2.182034 2.834206 3.627223 4.413853 6 7 8 9 10 6 H 0.000000 7 H 1.769047 0.000000 8 H 2.552864 3.091262 0.000000 9 H 3.063097 2.496829 1.749901 0.000000 10 H 3.307647 3.747797 2.306935 2.927544 0.000000 11 H 2.575214 2.549312 2.927943 2.906762 1.749778 12 H 4.900656 4.413196 4.177995 3.639113 2.520368 13 H 4.822816 4.309886 3.307925 2.574962 2.552961 14 H 4.310192 3.285903 3.748288 2.549342 3.091395 11 12 13 14 11 H 0.000000 12 H 2.472172 0.000000 13 H 3.063110 1.770887 0.000000 14 H 2.497037 1.771467 1.768994 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.9010840 3.7412740 3.7308387 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3600639444 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.17D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002617 0.000661 -0.007321 Rot= 1.000000 -0.000044 -0.000003 0.000120 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452439235 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253745 -0.001649783 -0.003076573 2 6 -0.000290332 0.002125945 0.003838619 3 6 -0.002197872 -0.002129097 0.003149568 4 6 0.001757577 0.001651467 -0.002533373 5 1 0.000005121 -0.000002465 0.000027301 6 1 0.000186560 0.000237279 0.000303912 7 1 -0.000204568 -0.000256940 -0.000325505 8 1 0.001223182 0.001281934 0.001062775 9 1 -0.000859294 -0.001058049 -0.001698330 10 1 -0.001605877 -0.001288798 0.000036651 11 1 0.001733587 0.001056994 -0.000779912 12 1 -0.000017269 0.000004206 0.000006659 13 1 -0.000339708 -0.000236616 0.000109373 14 1 0.000355147 0.000263922 -0.000121166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838619 RMS 0.001396285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761907 RMS 0.000822082 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00292 0.01246 0.03803 0.04054 Eigenvalues --- 0.04195 0.04805 0.04822 0.04926 0.05119 Eigenvalues --- 0.07392 0.07637 0.09705 0.12213 0.12660 Eigenvalues --- 0.12815 0.13893 0.14447 0.15783 0.16409 Eigenvalues --- 0.19326 0.23495 0.28316 0.28848 0.31225 Eigenvalues --- 0.32953 0.33059 0.33316 0.33432 0.33547 Eigenvalues --- 0.33705 0.33866 0.34023 0.34400 0.34686 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.93757391D-04 EMin= 2.72344188D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01694317 RMS(Int)= 0.00029623 Iteration 2 RMS(Cart)= 0.00028693 RMS(Int)= 0.00008800 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008800 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 0.00007 0.00000 0.00000 0.00000 2.89707 R2 2.07188 0.00002 0.00000 -0.00003 -0.00003 2.07185 R3 2.07320 0.00014 0.00000 -0.00010 -0.00010 2.07310 R4 2.07344 -0.00019 0.00000 -0.00013 -0.00013 2.07331 R5 2.93177 0.00004 0.00000 0.00062 0.00062 2.93239 R6 2.07394 -0.00036 0.00000 -0.00001 -0.00001 2.07393 R7 2.07640 0.00034 0.00000 0.00005 0.00005 2.07645 R8 2.89687 0.00007 0.00000 0.00005 0.00005 2.89692 R9 2.07392 -0.00036 0.00000 -0.00005 -0.00005 2.07386 R10 2.07615 0.00035 0.00000 -0.00017 -0.00017 2.07598 R11 2.07186 0.00002 0.00000 0.00005 0.00005 2.07191 R12 2.07316 0.00013 0.00000 -0.00047 -0.00047 2.07269 R13 2.07342 -0.00019 0.00000 0.00024 0.00024 2.07366 A1 1.94715 0.00001 0.00000 0.00002 0.00002 1.94717 A2 1.94120 0.00072 0.00000 -0.00119 -0.00119 1.94001 A3 1.93779 -0.00074 0.00000 0.00105 0.00105 1.93883 A4 1.87926 -0.00023 0.00000 0.00004 0.00004 1.87930 A5 1.88000 0.00023 0.00000 -0.00009 -0.00009 1.87990 A6 1.87531 0.00001 0.00000 0.00019 0.00019 1.87551 A7 1.98196 0.00010 0.00000 0.00045 0.00027 1.98222 A8 1.93068 -0.00219 0.00000 -0.02730 -0.02727 1.90341 A9 1.87219 0.00216 0.00000 0.02729 0.02731 1.89950 A10 1.92014 0.00108 0.00000 0.00064 0.00043 1.92058 A11 1.90937 -0.00110 0.00000 0.00038 0.00018 1.90955 A12 1.84365 -0.00005 0.00000 -0.00055 -0.00033 1.84332 A13 1.98180 0.00009 0.00000 0.00031 0.00014 1.98194 A14 1.91989 0.00109 0.00000 0.00141 0.00121 1.92109 A15 1.90867 -0.00111 0.00000 -0.00013 -0.00032 1.90835 A16 1.93096 -0.00219 0.00000 -0.02740 -0.02736 1.90360 A17 1.87269 0.00217 0.00000 0.02686 0.02689 1.89958 A18 1.84401 -0.00005 0.00000 -0.00013 0.00008 1.84409 A19 1.94726 0.00002 0.00000 -0.00007 -0.00007 1.94719 A20 1.94101 0.00072 0.00000 -0.00074 -0.00074 1.94028 A21 1.93741 -0.00074 0.00000 0.00066 0.00066 1.93808 A22 1.87931 -0.00023 0.00000 0.00104 0.00104 1.88035 A23 1.88030 0.00024 0.00000 -0.00094 -0.00094 1.87935 A24 1.87544 0.00001 0.00000 0.00005 0.00005 1.87549 D1 3.11709 -0.00001 0.00000 0.00730 0.00729 3.12439 D2 -0.99726 -0.00021 0.00000 -0.01292 -0.01280 -1.01006 D3 1.00531 -0.00019 0.00000 -0.01244 -0.01256 0.99275 D4 -1.06747 0.00020 0.00000 0.00654 0.00654 -1.06093 D5 1.10137 0.00000 0.00000 -0.01368 -0.01355 1.08781 D6 3.10394 0.00001 0.00000 -0.01319 -0.01331 3.09063 D7 1.01986 0.00019 0.00000 0.00669 0.00669 1.02655 D8 -3.09449 -0.00001 0.00000 -0.01353 -0.01340 -3.10790 D9 -1.09192 0.00001 0.00000 -0.01304 -0.01316 -1.10508 D10 -2.07346 -0.00276 0.00000 0.00000 0.00000 -2.07345 D11 2.03514 -0.00080 0.00000 0.03483 0.03485 2.07000 D12 0.01737 -0.00071 0.00000 0.03428 0.03426 0.05163 D13 2.03521 -0.00080 0.00000 0.03521 0.03523 2.07043 D14 -0.13938 0.00117 0.00000 0.07004 0.07008 -0.06930 D15 -2.15715 0.00125 0.00000 0.06948 0.06949 -2.08767 D16 0.01732 -0.00072 0.00000 0.03529 0.03528 0.05260 D17 -2.15727 0.00125 0.00000 0.07013 0.07013 -2.08713 D18 2.10814 0.00133 0.00000 0.06957 0.06954 2.17768 D19 3.11712 -0.00001 0.00000 0.00683 0.00682 3.12394 D20 -1.06743 0.00020 0.00000 0.00760 0.00759 -1.05984 D21 1.01969 0.00019 0.00000 0.00762 0.00761 1.02730 D22 -0.99747 -0.00021 0.00000 -0.01255 -0.01242 -1.00989 D23 1.10117 0.00000 0.00000 -0.01177 -0.01165 1.08952 D24 -3.09490 -0.00001 0.00000 -0.01176 -0.01163 -3.10653 D25 1.00596 -0.00019 0.00000 -0.01186 -0.01198 0.99398 D26 3.10459 0.00002 0.00000 -0.01109 -0.01121 3.09339 D27 -1.09147 0.00001 0.00000 -0.01107 -0.01119 -1.10266 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.060186 0.001800 NO RMS Displacement 0.016927 0.001200 NO Predicted change in Energy=-2.540940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667428 -0.568288 0.648619 2 6 0 0.551031 0.304160 0.325399 3 6 0 1.895034 -0.304099 0.806670 4 6 0 2.630781 0.568387 1.830137 5 1 0 3.565545 0.100391 2.160750 6 1 0 2.879466 1.549729 1.408075 7 1 0 2.011252 0.739928 2.719462 8 1 0 2.555326 -0.484631 -0.051116 9 1 0 1.709173 -1.291556 1.250767 10 1 0 0.585821 0.484388 -0.756619 11 1 0 0.411878 1.292256 0.785492 12 1 0 -1.599343 -0.100254 0.310217 13 1 0 -0.591943 -1.549205 0.163243 14 1 0 -0.753783 -0.741205 1.728610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533062 0.000000 3 C 2.580888 1.551755 0.000000 4 C 3.683231 2.580583 1.532984 0.000000 5 H 4.544417 3.535156 2.188093 1.096407 0.000000 6 H 4.200383 2.853986 2.183454 1.096819 1.771385 7 H 3.629757 2.837899 2.182263 1.097334 1.771156 8 H 3.298904 2.186585 1.097440 2.157233 2.501028 9 H 2.556155 2.178051 1.098561 2.155091 2.492328 10 H 2.157186 1.097477 2.186235 3.298518 4.187750 11 H 2.155286 1.098809 2.179117 2.557108 3.641084 12 H 1.096375 2.188125 3.535349 4.544358 5.490064 13 H 1.097035 2.183495 2.854705 4.201033 4.898561 14 H 1.097150 2.182735 2.838533 3.630512 4.421722 6 7 8 9 10 6 H 0.000000 7 H 1.768985 0.000000 8 H 2.524466 3.077607 0.000000 9 H 3.076887 2.524924 1.749858 0.000000 10 H 3.328912 3.765672 2.305576 2.906113 0.000000 11 H 2.557908 2.569689 2.907166 2.928402 1.749576 12 H 4.897700 4.421172 4.188029 3.640070 2.500977 13 H 4.817019 4.307088 3.329350 2.558168 2.523643 14 H 4.307159 3.289523 3.766094 2.568535 3.077821 11 12 13 14 11 H 0.000000 12 H 2.491983 0.000000 13 H 3.077133 1.770852 0.000000 14 H 2.526500 1.771335 1.769020 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.9096101 3.7386034 3.7282000 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3374988525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.20D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001872 0.001675 0.005151 Rot= 1.000000 -0.000102 -0.000026 0.000304 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452694333 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073469 -0.000100648 -0.000180386 2 6 0.000074846 0.000238392 0.000100696 3 6 -0.000139321 -0.000160992 0.000176532 4 6 -0.000093285 -0.000047973 0.000093636 5 1 0.000012626 0.000050707 -0.000044030 6 1 0.000055309 0.000067555 -0.000029975 7 1 0.000009871 0.000020698 -0.000063252 8 1 -0.000026884 0.000071633 -0.000028616 9 1 0.000025960 -0.000047617 -0.000068143 10 1 -0.000016584 -0.000070818 -0.000019755 11 1 0.000054206 -0.000037012 -0.000049245 12 1 -0.000005700 0.000019650 0.000023496 13 1 -0.000006481 0.000002331 0.000032531 14 1 -0.000018032 -0.000005905 0.000056511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238392 RMS 0.000079720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097274 RMS 0.000037255 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-04 DEPred=-2.54D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 4.0363D+00 5.1523D-01 Trust test= 1.00D+00 RLast= 1.72D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00292 0.01230 0.03816 0.04056 Eigenvalues --- 0.04198 0.04806 0.04821 0.04927 0.05126 Eigenvalues --- 0.07398 0.07640 0.09765 0.12223 0.12661 Eigenvalues --- 0.12820 0.13898 0.14442 0.15762 0.16411 Eigenvalues --- 0.19332 0.23503 0.28319 0.28844 0.31253 Eigenvalues --- 0.32956 0.33053 0.33312 0.33436 0.33546 Eigenvalues --- 0.33703 0.33877 0.34024 0.34408 0.34690 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.90144014D-07 EMin= 2.72266334D-03 Quartic linear search produced a step of 0.03530. Iteration 1 RMS(Cart)= 0.00091769 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 0.00000 0.00000 0.00002 0.00002 2.89709 R2 2.07185 0.00001 0.00000 0.00004 0.00004 2.07189 R3 2.07310 -0.00002 0.00000 -0.00009 -0.00009 2.07300 R4 2.07331 0.00006 0.00000 0.00022 0.00021 2.07352 R5 2.93239 -0.00010 0.00002 -0.00021 -0.00019 2.93221 R6 2.07393 0.00001 0.00000 0.00003 0.00003 2.07396 R7 2.07645 -0.00006 0.00000 -0.00023 -0.00023 2.07622 R8 2.89692 0.00001 0.00000 0.00000 0.00000 2.89692 R9 2.07386 0.00000 0.00000 0.00004 0.00003 2.07390 R10 2.07598 0.00001 -0.00001 -0.00005 -0.00005 2.07593 R11 2.07191 -0.00002 0.00000 -0.00005 -0.00005 2.07186 R12 2.07269 0.00008 -0.00002 0.00026 0.00024 2.07293 R13 2.07366 -0.00006 0.00001 -0.00018 -0.00017 2.07349 A1 1.94717 -0.00001 0.00000 0.00002 0.00002 1.94719 A2 1.94001 0.00004 -0.00004 0.00015 0.00011 1.94012 A3 1.93883 0.00000 0.00004 0.00004 0.00007 1.93891 A4 1.87930 0.00001 0.00000 0.00025 0.00025 1.87955 A5 1.87990 -0.00001 0.00000 -0.00036 -0.00036 1.87954 A6 1.87551 -0.00002 0.00001 -0.00011 -0.00011 1.87540 A7 1.98222 -0.00006 0.00001 -0.00026 -0.00026 1.98197 A8 1.90341 -0.00002 -0.00096 0.00012 -0.00084 1.90257 A9 1.89950 0.00007 0.00096 -0.00002 0.00095 1.90045 A10 1.92058 0.00003 0.00002 -0.00041 -0.00040 1.92017 A11 1.90955 -0.00001 0.00001 0.00029 0.00028 1.90983 A12 1.84332 0.00000 -0.00001 0.00033 0.00033 1.84365 A13 1.98194 -0.00009 0.00000 -0.00050 -0.00050 1.98144 A14 1.92109 -0.00003 0.00004 -0.00106 -0.00103 1.92007 A15 1.90835 0.00005 -0.00001 0.00092 0.00090 1.90925 A16 1.90360 0.00002 -0.00097 0.00022 -0.00075 1.90285 A17 1.89958 0.00007 0.00095 0.00042 0.00137 1.90095 A18 1.84409 -0.00002 0.00000 0.00006 0.00007 1.84416 A19 1.94719 0.00001 0.00000 0.00018 0.00018 1.94737 A20 1.94028 0.00001 -0.00003 -0.00036 -0.00039 1.93989 A21 1.93808 0.00000 0.00002 0.00032 0.00034 1.93842 A22 1.88035 -0.00004 0.00004 -0.00062 -0.00058 1.87977 A23 1.87935 0.00003 -0.00003 0.00049 0.00046 1.87982 A24 1.87549 0.00000 0.00000 -0.00002 -0.00002 1.87548 D1 3.12439 -0.00001 0.00026 -0.00057 -0.00031 3.12408 D2 -1.01006 -0.00004 -0.00045 -0.00119 -0.00164 -1.01170 D3 0.99275 -0.00001 -0.00044 -0.00074 -0.00119 0.99156 D4 -1.06093 0.00002 0.00023 -0.00013 0.00010 -1.06083 D5 1.08781 -0.00001 -0.00048 -0.00076 -0.00123 1.08658 D6 3.09063 0.00001 -0.00047 -0.00031 -0.00079 3.08984 D7 1.02655 0.00002 0.00024 -0.00015 0.00008 1.02663 D8 -3.10790 -0.00001 -0.00047 -0.00078 -0.00124 -3.10914 D9 -1.10508 0.00002 -0.00046 -0.00033 -0.00080 -1.10588 D10 -2.07345 -0.00007 0.00000 0.00000 0.00000 -2.07345 D11 2.07000 -0.00001 0.00123 0.00087 0.00210 2.07210 D12 0.05163 0.00000 0.00121 0.00087 0.00208 0.05371 D13 2.07043 -0.00001 0.00124 0.00034 0.00158 2.07202 D14 -0.06930 0.00004 0.00247 0.00121 0.00368 -0.06561 D15 -2.08767 0.00005 0.00245 0.00121 0.00366 -2.08401 D16 0.05260 -0.00003 0.00125 0.00001 0.00125 0.05385 D17 -2.08713 0.00003 0.00248 0.00088 0.00336 -2.08378 D18 2.17768 0.00004 0.00245 0.00088 0.00333 2.18101 D19 3.12394 0.00007 0.00024 0.00082 0.00106 3.12500 D20 -1.05984 0.00003 0.00027 -0.00009 0.00017 -1.05966 D21 1.02730 0.00003 0.00027 -0.00015 0.00012 1.02742 D22 -1.00989 -0.00001 -0.00044 -0.00075 -0.00118 -1.01107 D23 1.08952 -0.00005 -0.00041 -0.00166 -0.00206 1.08745 D24 -3.10653 -0.00005 -0.00041 -0.00171 -0.00212 -3.10865 D25 0.99398 0.00002 -0.00042 -0.00033 -0.00076 0.99322 D26 3.09339 -0.00002 -0.00040 -0.00124 -0.00164 3.09175 D27 -1.10266 -0.00002 -0.00040 -0.00129 -0.00169 -1.10436 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003268 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-6.907325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667358 -0.568053 0.648826 2 6 0 0.551247 0.304213 0.325618 3 6 0 1.894875 -0.304553 0.806980 4 6 0 2.630276 0.568115 1.830541 5 1 0 3.565458 0.100825 2.160879 6 1 0 2.878812 1.549439 1.408021 7 1 0 2.010808 0.739920 2.719746 8 1 0 2.555240 -0.482902 -0.051229 9 1 0 1.709826 -1.292952 1.249248 10 1 0 0.586062 0.482828 -0.756683 11 1 0 0.412775 1.292813 0.784544 12 1 0 -1.599256 -0.099723 0.310722 13 1 0 -0.592096 -1.548993 0.163573 14 1 0 -0.753859 -0.740976 1.728919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533072 0.000000 3 C 2.580597 1.551657 0.000000 4 C 3.682623 2.580077 1.532984 0.000000 5 H 4.544274 3.534829 2.188200 1.096380 0.000000 6 H 4.199461 2.853024 2.183271 1.096946 1.771090 7 H 3.629335 2.837606 2.182438 1.097244 1.771359 8 H 3.298858 2.185761 1.097458 2.156693 2.500940 9 H 2.556754 2.178608 1.098534 2.156084 2.493402 10 H 2.156587 1.097493 2.185865 3.298456 4.187469 11 H 2.155905 1.098689 2.179152 2.556679 3.640679 12 H 1.096394 2.188161 3.535134 4.543654 5.489769 13 H 1.096986 2.183544 2.854405 4.200548 4.898611 14 H 1.097262 2.182882 2.838349 3.629933 4.421732 6 7 8 9 10 6 H 0.000000 7 H 1.769004 0.000000 8 H 2.522800 3.077337 0.000000 9 H 3.077487 2.526959 1.749899 0.000000 10 H 3.328709 3.765840 2.303902 2.905169 0.000000 11 H 2.556545 2.569904 2.905484 2.929927 1.749709 12 H 4.896620 4.420515 4.187800 3.640694 2.500866 13 H 4.816237 4.306768 3.329927 2.557947 2.522543 14 H 4.306422 3.289099 3.766386 2.569923 3.077547 11 12 13 14 11 H 0.000000 12 H 2.492374 0.000000 13 H 3.077536 1.770990 0.000000 14 H 2.527681 1.771209 1.769002 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.9052111 3.7395704 3.7291294 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3427744436 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.20D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000007 0.000002 0.000183 Rot= 1.000000 0.000006 0.000032 0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452695031 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000215 0.000004468 0.000018672 2 6 0.000007646 -0.000016643 -0.000041172 3 6 0.000014144 0.000032422 -0.000007308 4 6 -0.000021804 -0.000023914 0.000041156 5 1 0.000000674 0.000010367 0.000002477 6 1 0.000001234 0.000007415 -0.000002470 7 1 -0.000005108 0.000006007 -0.000006315 8 1 0.000003069 -0.000002480 0.000002942 9 1 -0.000001946 0.000001848 0.000001208 10 1 -0.000004080 -0.000002683 -0.000005922 11 1 0.000003334 -0.000010817 -0.000004889 12 1 0.000002057 -0.000002318 -0.000002814 13 1 0.000003100 -0.000001911 0.000003424 14 1 -0.000002106 -0.000001764 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041172 RMS 0.000012927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029649 RMS 0.000007266 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.98D-07 DEPred=-6.91D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.80D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00291 0.01269 0.03787 0.04049 Eigenvalues --- 0.04194 0.04805 0.04822 0.04924 0.05073 Eigenvalues --- 0.07384 0.07639 0.09791 0.12173 0.12660 Eigenvalues --- 0.12822 0.13901 0.14422 0.15733 0.16405 Eigenvalues --- 0.19379 0.23441 0.28252 0.28844 0.31255 Eigenvalues --- 0.32949 0.33068 0.33295 0.33430 0.33541 Eigenvalues --- 0.33606 0.33839 0.34024 0.34348 0.34683 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00873 -0.00873 Iteration 1 RMS(Cart)= 0.00007810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89709 0.00000 0.00000 0.00002 0.00002 2.89711 R2 2.07189 0.00000 0.00000 0.00000 0.00000 2.07188 R3 2.07300 0.00000 0.00000 -0.00001 -0.00001 2.07299 R4 2.07352 0.00000 0.00000 0.00001 0.00001 2.07354 R5 2.93221 0.00000 0.00000 -0.00001 -0.00001 2.93220 R6 2.07396 0.00000 0.00000 0.00001 0.00001 2.07397 R7 2.07622 -0.00001 0.00000 -0.00003 -0.00003 2.07619 R8 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R9 2.07390 0.00000 0.00000 0.00001 0.00001 2.07390 R10 2.07593 0.00000 0.00000 0.00000 0.00000 2.07592 R11 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R12 2.07293 0.00001 0.00000 0.00002 0.00002 2.07295 R13 2.07349 -0.00001 0.00000 -0.00001 -0.00002 2.07347 A1 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A2 1.94012 0.00000 0.00000 0.00002 0.00002 1.94014 A3 1.93891 0.00000 0.00000 -0.00001 -0.00001 1.93890 A4 1.87955 0.00000 0.00000 0.00002 0.00002 1.87957 A5 1.87954 0.00000 0.00000 -0.00002 -0.00002 1.87952 A6 1.87540 0.00000 0.00000 -0.00001 -0.00002 1.87538 A7 1.98197 -0.00001 0.00000 -0.00007 -0.00007 1.98189 A8 1.90257 0.00001 -0.00001 -0.00001 -0.00002 1.90255 A9 1.90045 -0.00001 0.00001 -0.00001 0.00000 1.90045 A10 1.92017 0.00001 0.00000 0.00011 0.00011 1.92029 A11 1.90983 0.00000 0.00000 -0.00004 -0.00004 1.90979 A12 1.84365 0.00000 0.00000 0.00002 0.00002 1.84367 A13 1.98144 0.00000 0.00000 0.00003 0.00002 1.98146 A14 1.92007 0.00000 -0.00001 0.00001 0.00000 1.92007 A15 1.90925 0.00000 0.00001 -0.00005 -0.00004 1.90920 A16 1.90285 0.00001 -0.00001 0.00001 0.00000 1.90285 A17 1.90095 -0.00001 0.00001 0.00002 0.00003 1.90098 A18 1.84416 0.00000 0.00000 -0.00001 -0.00001 1.84415 A19 1.94737 0.00000 0.00000 0.00004 0.00004 1.94741 A20 1.93989 0.00000 0.00000 -0.00002 -0.00003 1.93986 A21 1.93842 0.00000 0.00000 -0.00001 -0.00001 1.93841 A22 1.87977 0.00000 -0.00001 -0.00005 -0.00005 1.87972 A23 1.87982 0.00000 0.00000 0.00005 0.00005 1.87987 A24 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87547 D1 3.12408 -0.00001 0.00000 -0.00018 -0.00018 3.12389 D2 -1.01170 0.00000 -0.00001 -0.00009 -0.00010 -1.01180 D3 0.99156 0.00000 -0.00001 -0.00007 -0.00008 0.99148 D4 -1.06083 -0.00001 0.00000 -0.00014 -0.00014 -1.06097 D5 1.08658 0.00000 -0.00001 -0.00005 -0.00006 1.08652 D6 3.08984 0.00001 -0.00001 -0.00003 -0.00004 3.08980 D7 1.02663 -0.00001 0.00000 -0.00015 -0.00015 1.02648 D8 -3.10914 0.00000 -0.00001 -0.00006 -0.00007 -3.10921 D9 -1.10588 0.00001 -0.00001 -0.00004 -0.00005 -1.10593 D10 -2.07345 0.00003 0.00000 0.00000 0.00000 -2.07345 D11 2.07210 0.00001 0.00002 -0.00004 -0.00002 2.07208 D12 0.05371 0.00002 0.00002 0.00000 0.00002 0.05373 D13 2.07202 0.00002 0.00001 -0.00002 -0.00001 2.07201 D14 -0.06561 0.00000 0.00003 -0.00006 -0.00003 -0.06564 D15 -2.08401 0.00000 0.00003 -0.00002 0.00001 -2.08400 D16 0.05385 0.00001 0.00001 -0.00009 -0.00008 0.05377 D17 -2.08378 0.00000 0.00003 -0.00013 -0.00010 -2.08388 D18 2.18101 0.00000 0.00003 -0.00009 -0.00006 2.18096 D19 3.12500 0.00000 0.00001 0.00001 0.00002 3.12502 D20 -1.05966 -0.00001 0.00000 -0.00004 -0.00004 -1.05970 D21 1.02742 -0.00001 0.00000 -0.00007 -0.00007 1.02735 D22 -1.01107 0.00001 -0.00001 0.00005 0.00004 -1.01103 D23 1.08745 0.00000 -0.00002 0.00000 -0.00002 1.08743 D24 -3.10865 0.00000 -0.00002 -0.00003 -0.00005 -3.10870 D25 0.99322 0.00001 -0.00001 0.00005 0.00004 0.99326 D26 3.09175 0.00000 -0.00001 0.00000 -0.00002 3.09173 D27 -1.10436 0.00000 -0.00001 -0.00003 -0.00005 -1.10440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-3.470491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.097 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5517 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.533 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5658 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1606 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0912 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6902 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6898 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4525 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5583 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.0092 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.8876 -DE/DX = 0.0 ! ! A10 A(3,2,10) 110.0179 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4252 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6332 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.528 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0118 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.392 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0253 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.9163 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.6627 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5761 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1474 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0632 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.703 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7055 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4568 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.9964 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -57.966 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 56.8123 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.7812 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.2564 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 177.0347 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.8217 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.1406 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -63.3623 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -118.8001 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 118.7227 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 3.0774 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 118.7178 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -3.7594 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -119.4048 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 3.0854 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -119.3917 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 124.9629 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0491 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.7142 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 58.8668 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -57.9301 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.3066 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -178.1124 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 56.9073 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 177.144 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -63.275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928871 RMS(Int)= 0.00636789 Iteration 2 RMS(Cart)= 0.00005845 RMS(Int)= 0.00636780 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636780 Iteration 1 RMS(Cart)= 0.00611895 RMS(Int)= 0.00418566 Iteration 2 RMS(Cart)= 0.00402828 RMS(Int)= 0.00463307 Iteration 3 RMS(Cart)= 0.00265065 RMS(Int)= 0.00532524 Iteration 4 RMS(Cart)= 0.00174360 RMS(Int)= 0.00589468 Iteration 5 RMS(Cart)= 0.00114671 RMS(Int)= 0.00630478 Iteration 6 RMS(Cart)= 0.00075406 RMS(Int)= 0.00658682 Iteration 7 RMS(Cart)= 0.00049581 RMS(Int)= 0.00677690 Iteration 8 RMS(Cart)= 0.00032599 RMS(Int)= 0.00690371 Iteration 9 RMS(Cart)= 0.00021433 RMS(Int)= 0.00698782 Iteration 10 RMS(Cart)= 0.00014091 RMS(Int)= 0.00704343 Iteration 11 RMS(Cart)= 0.00009264 RMS(Int)= 0.00708012 Iteration 12 RMS(Cart)= 0.00006090 RMS(Int)= 0.00710430 Iteration 13 RMS(Cart)= 0.00004004 RMS(Int)= 0.00712021 Iteration 14 RMS(Cart)= 0.00002632 RMS(Int)= 0.00713069 Iteration 15 RMS(Cart)= 0.00001731 RMS(Int)= 0.00713758 Iteration 16 RMS(Cart)= 0.00001138 RMS(Int)= 0.00714211 Iteration 17 RMS(Cart)= 0.00000748 RMS(Int)= 0.00714509 Iteration 18 RMS(Cart)= 0.00000492 RMS(Int)= 0.00714705 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00714834 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00714919 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00714974 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658905 -0.559839 0.664543 2 6 0 0.557848 0.298974 0.300588 3 6 0 1.905629 -0.299274 0.783521 4 6 0 2.613773 0.559874 1.837372 5 1 0 3.546798 0.094487 2.176389 6 1 0 2.861364 1.551297 1.438432 7 1 0 1.976141 0.709163 2.717796 8 1 0 2.566363 -0.475248 -0.074899 9 1 0 1.727994 -1.287684 1.228795 10 1 0 0.592477 0.475173 -0.782119 11 1 0 0.411675 1.287560 0.757121 12 1 0 -1.594650 -0.093358 0.334597 13 1 0 -0.597922 -1.550885 0.198137 14 1 0 -0.725774 -0.710240 1.749433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533137 0.000000 3 C 2.580481 1.551657 0.000000 4 C 3.652356 2.580039 1.533038 0.000000 5 H 4.516831 3.534723 2.188279 1.096382 0.000000 6 H 4.177092 2.858180 2.183335 1.096985 1.771072 7 H 3.573468 2.832438 2.182506 1.097273 1.771415 8 H 3.310027 2.185072 1.097461 2.174973 2.520744 9 H 2.558403 2.179058 1.098534 2.137391 2.473131 10 H 2.174865 1.097497 2.185261 3.309765 4.198297 11 H 2.137193 1.098677 2.179595 2.558457 3.642354 12 H 1.096398 2.188225 3.534952 4.516179 5.464611 13 H 1.097008 2.183639 2.859540 4.178203 4.878466 14 H 1.097305 2.182969 2.833048 3.574003 4.368610 6 7 8 9 10 6 H 0.000000 7 H 1.769063 0.000000 8 H 2.546386 3.090361 0.000000 9 H 3.064032 2.503217 1.750010 0.000000 10 H 3.352125 3.770766 2.302104 2.905312 0.000000 11 H 2.556310 2.574168 2.905585 2.930367 1.749835 12 H 4.876414 4.367405 4.198518 3.642248 2.520677 13 H 4.809213 4.252328 3.353243 2.557619 2.546147 14 H 4.251922 3.201995 3.771150 2.574001 3.090590 11 12 13 14 11 H 0.000000 12 H 2.472004 0.000000 13 H 3.064069 1.771009 0.000000 14 H 2.503933 1.771229 1.769053 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4727013 3.7898452 3.7493076 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4300365541 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.23D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002597 0.000730 -0.007223 Rot= 1.000000 -0.000050 0.000003 0.000133 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452493167 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182655 -0.001462959 -0.002524498 2 6 -0.000234824 0.001751912 0.003256212 3 6 -0.001877159 -0.001745557 0.002661225 4 6 0.001449551 0.001455827 -0.002056643 5 1 -0.000002100 -0.000004389 0.000026345 6 1 0.000178249 0.000234665 0.000310543 7 1 -0.000191588 -0.000253518 -0.000329686 8 1 0.001183670 0.001283753 0.001106655 9 1 -0.000837342 -0.001025982 -0.001728476 10 1 -0.001603056 -0.001290261 0.000099002 11 1 0.001739585 0.001025017 -0.000816785 12 1 -0.000011419 0.000005595 0.000010526 13 1 -0.000329405 -0.000227043 0.000118451 14 1 0.000353182 0.000252941 -0.000132872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256212 RMS 0.001226251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234186 RMS 0.000745018 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00291 0.01270 0.03779 0.04048 Eigenvalues --- 0.04189 0.04805 0.04822 0.04924 0.05070 Eigenvalues --- 0.07378 0.07639 0.09791 0.12167 0.12660 Eigenvalues --- 0.12819 0.13896 0.14427 0.15733 0.16402 Eigenvalues --- 0.19375 0.23437 0.28250 0.28848 0.31235 Eigenvalues --- 0.32948 0.33068 0.33297 0.33430 0.33541 Eigenvalues --- 0.33605 0.33839 0.34025 0.34345 0.34682 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95322838D-04 EMin= 2.72446273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01671202 RMS(Int)= 0.00029268 Iteration 2 RMS(Cart)= 0.00028546 RMS(Int)= 0.00008807 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008807 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89721 0.00005 0.00000 0.00028 0.00028 2.89749 R2 2.07189 0.00001 0.00000 -0.00002 -0.00002 2.07187 R3 2.07304 0.00013 0.00000 -0.00032 -0.00032 2.07272 R4 2.07361 -0.00018 0.00000 0.00019 0.00019 2.07379 R5 2.93221 -0.00005 0.00000 0.00008 0.00008 2.93229 R6 2.07397 -0.00036 0.00000 0.00010 0.00010 2.07407 R7 2.07620 0.00035 0.00000 -0.00042 -0.00042 2.07577 R8 2.89702 0.00004 0.00000 0.00000 0.00000 2.89702 R9 2.07390 -0.00036 0.00000 0.00004 0.00004 2.07394 R10 2.07593 0.00036 0.00000 -0.00018 -0.00018 2.07575 R11 2.07186 0.00001 0.00000 -0.00003 -0.00003 2.07183 R12 2.07300 0.00014 0.00000 0.00006 0.00006 2.07306 R13 2.07354 -0.00019 0.00000 -0.00014 -0.00014 2.07340 A1 1.94720 0.00001 0.00000 0.00017 0.00017 1.94737 A2 1.94015 0.00071 0.00000 -0.00080 -0.00080 1.93934 A3 1.93890 -0.00073 0.00000 0.00079 0.00079 1.93969 A4 1.87955 -0.00023 0.00000 0.00062 0.00062 1.88017 A5 1.87951 0.00023 0.00000 -0.00069 -0.00069 1.87882 A6 1.87540 0.00001 0.00000 -0.00010 -0.00010 1.87530 A7 1.98177 0.00005 0.00000 -0.00119 -0.00136 1.98040 A8 1.92748 -0.00196 0.00000 -0.02737 -0.02733 1.90014 A9 1.87528 0.00197 0.00000 0.02740 0.02745 1.90273 A10 1.91935 0.00108 0.00000 0.00212 0.00190 1.92124 A11 1.91044 -0.00110 0.00000 -0.00045 -0.00061 1.90983 A12 1.84385 -0.00005 0.00000 0.00040 0.00061 1.84446 A13 1.98134 0.00005 0.00000 0.00005 -0.00013 1.98121 A14 1.91912 0.00109 0.00000 0.00085 0.00065 1.91977 A15 1.90986 -0.00110 0.00000 -0.00045 -0.00064 1.90922 A16 1.92779 -0.00196 0.00000 -0.02715 -0.02712 1.90066 A17 1.87580 0.00198 0.00000 0.02759 0.02762 1.90342 A18 1.84432 -0.00004 0.00000 -0.00004 0.00018 1.84450 A19 1.94741 0.00001 0.00000 0.00058 0.00058 1.94799 A20 1.93987 0.00071 0.00000 -0.00130 -0.00130 1.93857 A21 1.93842 -0.00074 0.00000 0.00076 0.00076 1.93917 A22 1.87969 -0.00023 0.00000 -0.00019 -0.00019 1.87951 A23 1.87986 0.00023 0.00000 0.00015 0.00015 1.88001 A24 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 D1 3.11227 -0.00011 0.00000 0.00506 0.00504 3.11731 D2 -1.00578 -0.00016 0.00000 -0.01431 -0.01418 -1.01996 D3 0.99709 -0.00014 0.00000 -0.01279 -0.01290 0.98418 D4 -1.07262 0.00010 0.00000 0.00542 0.00540 -1.06722 D5 1.09251 0.00004 0.00000 -0.01396 -0.01382 1.07869 D6 3.09539 0.00007 0.00000 -0.01244 -0.01255 3.08284 D7 1.01486 0.00009 0.00000 0.00529 0.00527 1.02012 D8 -3.10319 0.00003 0.00000 -0.01409 -0.01396 -3.11715 D9 -1.10032 0.00006 0.00000 -0.01257 -0.01268 -1.11300 D10 -2.01062 -0.00223 0.00000 0.00000 0.00000 -2.01062 D11 2.10310 -0.00053 0.00000 0.03504 0.03506 2.13816 D12 0.08470 -0.00046 0.00000 0.03487 0.03485 0.11954 D13 2.10302 -0.00053 0.00000 0.03527 0.03529 2.13831 D14 -0.06644 0.00117 0.00000 0.07031 0.07035 0.00391 D15 -2.08485 0.00124 0.00000 0.07013 0.07014 -2.01471 D16 0.08473 -0.00046 0.00000 0.03384 0.03382 0.11855 D17 -2.08473 0.00124 0.00000 0.06888 0.06888 -2.01585 D18 2.18005 0.00131 0.00000 0.06870 0.06867 2.24872 D19 3.11340 -0.00011 0.00000 0.00831 0.00831 3.12171 D20 -1.07134 0.00010 0.00000 0.00758 0.00758 -1.06377 D21 1.01574 0.00009 0.00000 0.00721 0.00721 1.02294 D22 -1.00502 -0.00016 0.00000 -0.01163 -0.01150 -1.01652 D23 1.09342 0.00005 0.00000 -0.01236 -0.01224 1.08119 D24 -3.10268 0.00004 0.00000 -0.01273 -0.01260 -3.11529 D25 0.99887 -0.00013 0.00000 -0.01043 -0.01054 0.98832 D26 3.09731 0.00007 0.00000 -0.01116 -0.01128 3.08603 D27 -1.09880 0.00006 0.00000 -0.01152 -0.01164 -1.11044 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.058710 0.001800 NO RMS Displacement 0.016700 0.001200 NO Predicted change in Energy=-2.549970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660593 -0.557287 0.668637 2 6 0 0.556951 0.300572 0.304461 3 6 0 1.903308 -0.300535 0.787954 4 6 0 2.612549 0.557107 1.842291 5 1 0 3.548788 0.094401 2.176026 6 1 0 2.854860 1.550437 1.444770 7 1 0 1.978191 0.701891 2.725732 8 1 0 2.577985 -0.444635 -0.065575 9 1 0 1.727783 -1.303399 1.200291 10 1 0 0.577444 0.444105 -0.783471 11 1 0 0.429498 1.303544 0.733878 12 1 0 -1.595708 -0.092578 0.334465 13 1 0 -0.597124 -1.549896 0.206308 14 1 0 -0.731120 -0.703726 1.753939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533284 0.000000 3 C 2.579486 1.551699 0.000000 4 C 3.651410 2.579963 1.533036 0.000000 5 H 4.518385 3.535017 2.188681 1.096367 0.000000 6 H 4.171725 2.853568 2.182420 1.097015 1.770964 7 H 3.574961 2.836112 2.182992 1.097197 1.771439 8 H 3.322671 2.185598 1.097481 2.155141 2.501558 9 H 2.558062 2.178551 1.098439 2.157883 2.494386 10 H 2.155027 1.097551 2.186729 3.324011 4.208302 11 H 2.157602 1.098452 2.179017 2.559582 3.643047 12 H 1.096388 2.188472 3.534404 4.517196 5.467371 13 H 1.096836 2.183061 2.855061 4.173476 4.875663 14 H 1.097405 2.183742 2.834766 3.574581 4.374103 6 7 8 9 10 6 H 0.000000 7 H 1.769024 0.000000 8 H 2.517561 3.076633 0.000000 9 H 3.078060 2.531968 1.750067 0.000000 10 H 3.372782 3.787223 2.303780 2.883117 0.000000 11 H 2.539430 2.593824 2.882925 2.949448 1.750107 12 H 4.872354 4.372882 4.207576 3.641612 2.502079 13 H 4.802296 4.248563 3.372957 2.540464 2.517005 14 H 4.246891 3.203202 3.785226 2.590818 3.077061 11 12 13 14 11 H 0.000000 12 H 2.492017 0.000000 13 H 3.078052 1.771263 0.000000 14 H 2.533119 1.770853 1.768932 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4725849 3.7896936 3.7492179 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4235198172 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001534 0.001807 0.004611 Rot= 1.000000 -0.000116 0.000049 0.000331 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452747607 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075712 0.000341892 0.000513515 2 6 -0.000062750 -0.000576776 -0.000241345 3 6 0.000285913 0.000373649 -0.000449418 4 6 -0.000244443 -0.000076825 0.000229055 5 1 -0.000046941 -0.000055975 0.000027114 6 1 -0.000032713 -0.000042681 0.000039299 7 1 0.000004331 0.000001413 0.000072797 8 1 0.000011114 0.000057168 -0.000006783 9 1 0.000049482 -0.000034873 -0.000034669 10 1 0.000116370 -0.000071975 0.000033311 11 1 -0.000016094 0.000122138 -0.000066598 12 1 -0.000002902 -0.000020386 -0.000035741 13 1 0.000003577 -0.000023650 -0.000042675 14 1 0.000010768 0.000006881 -0.000037863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576776 RMS 0.000182045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463751 RMS 0.000110445 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-04 DEPred=-2.55D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.0363D+00 5.1369D-01 Trust test= 9.98D-01 RLast= 1.71D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00291 0.01240 0.03788 0.04048 Eigenvalues --- 0.04195 0.04805 0.04819 0.04923 0.05072 Eigenvalues --- 0.07389 0.07640 0.10000 0.12169 0.12661 Eigenvalues --- 0.12823 0.13901 0.14422 0.15800 0.16405 Eigenvalues --- 0.19378 0.23438 0.28251 0.28844 0.31259 Eigenvalues --- 0.32947 0.33064 0.33298 0.33428 0.33542 Eigenvalues --- 0.33607 0.33833 0.34025 0.34345 0.34681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81334212D-06 EMin= 2.72339862D-03 Quartic linear search produced a step of 0.02810. Iteration 1 RMS(Cart)= 0.00127519 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89749 -0.00002 0.00001 -0.00024 -0.00023 2.89725 R2 2.07187 0.00001 0.00000 0.00000 0.00000 2.07187 R3 2.07272 0.00004 -0.00001 0.00010 0.00010 2.07282 R4 2.07379 -0.00004 0.00001 -0.00009 -0.00008 2.07371 R5 2.93229 -0.00009 0.00000 -0.00030 -0.00030 2.93199 R6 2.07407 -0.00004 0.00000 -0.00002 -0.00002 2.07405 R7 2.07577 0.00009 -0.00001 0.00022 0.00021 2.07599 R8 2.89702 0.00000 0.00000 0.00006 0.00006 2.89708 R9 2.07394 0.00001 0.00000 0.00007 0.00007 2.07401 R10 2.07575 0.00001 -0.00001 -0.00001 -0.00001 2.07573 R11 2.07183 0.00000 0.00000 0.00001 0.00001 2.07184 R12 2.07306 -0.00006 0.00000 -0.00024 -0.00024 2.07282 R13 2.07340 0.00005 0.00000 0.00017 0.00017 2.07357 A1 1.94737 0.00001 0.00000 -0.00009 -0.00008 1.94729 A2 1.93934 -0.00002 -0.00002 -0.00032 -0.00035 1.93900 A3 1.93969 0.00000 0.00002 0.00028 0.00030 1.93999 A4 1.88017 -0.00001 0.00002 -0.00023 -0.00021 1.87996 A5 1.87882 0.00001 -0.00002 0.00024 0.00022 1.87904 A6 1.87530 0.00002 0.00000 0.00013 0.00013 1.87543 A7 1.98040 0.00018 -0.00004 0.00111 0.00106 1.98146 A8 1.90014 0.00020 -0.00077 0.00021 -0.00055 1.89959 A9 1.90273 -0.00024 0.00077 0.00020 0.00097 1.90370 A10 1.92124 -0.00018 0.00005 -0.00211 -0.00206 1.91918 A11 1.90983 0.00002 -0.00002 0.00090 0.00088 1.91071 A12 1.84446 0.00002 0.00002 -0.00040 -0.00038 1.84408 A13 1.98121 -0.00008 0.00000 -0.00048 -0.00049 1.98072 A14 1.91977 -0.00001 0.00002 -0.00055 -0.00054 1.91923 A15 1.90922 0.00006 -0.00002 0.00116 0.00114 1.91036 A16 1.90066 0.00021 -0.00076 -0.00006 -0.00082 1.89984 A17 1.90342 -0.00017 0.00078 0.00002 0.00079 1.90421 A18 1.84450 -0.00002 0.00001 -0.00006 -0.00005 1.84446 A19 1.94799 -0.00008 0.00002 -0.00055 -0.00053 1.94746 A20 1.93857 0.00003 -0.00004 0.00022 0.00018 1.93875 A21 1.93917 0.00005 0.00002 0.00033 0.00035 1.93953 A22 1.87951 0.00004 -0.00001 0.00052 0.00051 1.88002 A23 1.88001 -0.00002 0.00000 -0.00057 -0.00057 1.87944 A24 1.87548 -0.00002 0.00000 0.00006 0.00006 1.87554 D1 3.11731 -0.00001 0.00014 0.00129 0.00143 3.11874 D2 -1.01996 0.00003 -0.00040 -0.00051 -0.00091 -1.02087 D3 0.98418 0.00003 -0.00036 -0.00077 -0.00113 0.98305 D4 -1.06722 -0.00004 0.00015 0.00072 0.00087 -1.06635 D5 1.07869 0.00000 -0.00039 -0.00108 -0.00146 1.07723 D6 3.08284 0.00000 -0.00035 -0.00133 -0.00169 3.08115 D7 1.02012 -0.00003 0.00015 0.00085 0.00100 1.02113 D8 -3.11715 0.00001 -0.00039 -0.00095 -0.00133 -3.11848 D9 -1.11300 0.00001 -0.00036 -0.00120 -0.00156 -1.11456 D10 -2.01062 0.00046 0.00000 0.00000 0.00000 -2.01062 D11 2.13816 0.00025 0.00099 0.00083 0.00182 2.13998 D12 0.11954 0.00024 0.00098 0.00055 0.00153 0.12107 D13 2.13831 0.00021 0.00099 0.00051 0.00150 2.13981 D14 0.00391 0.00000 0.00198 0.00134 0.00332 0.00722 D15 -2.01471 -0.00001 0.00197 0.00106 0.00303 -2.01168 D16 0.11855 0.00028 0.00095 0.00167 0.00262 0.12118 D17 -2.01585 0.00007 0.00194 0.00250 0.00444 -2.01141 D18 2.24872 0.00006 0.00193 0.00222 0.00415 2.25287 D19 3.12171 -0.00009 0.00023 -0.00052 -0.00029 3.12142 D20 -1.06377 -0.00006 0.00021 -0.00009 0.00013 -1.06364 D21 1.02294 -0.00004 0.00020 0.00035 0.00056 1.02350 D22 -1.01652 0.00000 -0.00032 -0.00161 -0.00193 -1.01845 D23 1.08119 0.00003 -0.00034 -0.00118 -0.00152 1.07967 D24 -3.11529 0.00005 -0.00035 -0.00074 -0.00109 -3.11637 D25 0.98832 0.00001 -0.00030 -0.00170 -0.00200 0.98632 D26 3.08603 0.00003 -0.00032 -0.00127 -0.00159 3.08444 D27 -1.11044 0.00006 -0.00033 -0.00083 -0.00116 -1.11160 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004367 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-1.099848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661204 -0.556935 0.669086 2 6 0 0.556877 0.300147 0.305396 3 6 0 1.903441 -0.300782 0.788024 4 6 0 2.612439 0.557167 1.842319 5 1 0 3.548776 0.094361 2.175659 6 1 0 2.854047 1.550655 1.445109 7 1 0 1.978637 0.701258 2.726384 8 1 0 2.578046 -0.442514 -0.066003 9 1 0 1.729768 -1.304553 1.198917 10 1 0 0.578386 0.441794 -0.782755 11 1 0 0.429804 1.304215 0.732646 12 1 0 -1.595810 -0.092045 0.333739 13 1 0 -0.597642 -1.549648 0.206873 14 1 0 -0.732755 -0.703120 1.754309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533160 0.000000 3 C 2.580148 1.551541 0.000000 4 C 3.651634 2.579443 1.533066 0.000000 5 H 4.518615 3.534359 2.188332 1.096372 0.000000 6 H 4.171466 2.853017 2.182483 1.096890 1.771198 7 H 3.575511 2.836102 2.183340 1.097286 1.771146 8 H 3.323581 2.185087 1.097517 2.154585 2.501120 9 H 2.560547 2.179246 1.098432 2.158489 2.493948 10 H 2.154503 1.097541 2.185071 3.322905 4.206678 11 H 2.158290 1.098564 2.179607 2.559951 3.643353 12 H 1.096389 2.188305 3.534784 4.517371 5.467557 13 H 1.096887 2.182741 2.855314 4.173484 4.875620 14 H 1.097360 2.183814 2.836390 3.575806 4.375502 6 7 8 9 10 6 H 0.000000 7 H 1.769034 0.000000 8 H 2.516418 3.076512 0.000000 9 H 3.078445 2.533450 1.750060 0.000000 10 H 3.372178 3.787093 2.300951 2.881394 0.000000 11 H 2.538758 2.595656 2.881640 2.951777 1.749939 12 H 4.871840 4.373871 4.207576 3.643923 2.501733 13 H 4.802006 4.248732 3.374197 2.541861 2.515600 14 H 4.247382 3.204505 3.787196 2.595034 3.076786 11 12 13 14 11 H 0.000000 12 H 2.492344 0.000000 13 H 3.078411 1.771169 0.000000 14 H 2.534705 1.770959 1.769018 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4749174 3.7893783 3.7487971 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4225084138 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000302 -0.000033 0.000552 Rot= 1.000000 0.000018 -0.000034 0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452748678 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051366 0.000293161 0.000529148 2 6 -0.000023726 -0.000563964 -0.000573560 3 6 0.000387050 0.000565622 -0.000401044 4 6 -0.000269584 -0.000303310 0.000434217 5 1 -0.000000200 0.000006562 0.000014467 6 1 -0.000007395 -0.000001306 0.000002075 7 1 -0.000005327 0.000002614 0.000008549 8 1 -0.000010501 0.000010939 0.000004334 9 1 -0.000013578 0.000005531 0.000010273 10 1 -0.000005639 -0.000004333 -0.000000759 11 1 0.000003699 0.000000392 -0.000001896 12 1 0.000000485 -0.000008937 -0.000010788 13 1 -0.000000614 -0.000005500 -0.000005324 14 1 -0.000003303 0.000002529 -0.000009693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573560 RMS 0.000218293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548705 RMS 0.000117562 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-06 DEPred=-1.10D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 4.0363D+00 3.2143D-02 Trust test= 9.74D-01 RLast= 1.07D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00293 0.01222 0.03767 0.04045 Eigenvalues --- 0.04190 0.04812 0.04817 0.04904 0.05049 Eigenvalues --- 0.07482 0.07634 0.10063 0.12210 0.12661 Eigenvalues --- 0.12823 0.13932 0.14332 0.15789 0.16426 Eigenvalues --- 0.20163 0.23189 0.28216 0.28836 0.31354 Eigenvalues --- 0.32946 0.33058 0.33286 0.33411 0.33504 Eigenvalues --- 0.33573 0.33830 0.34045 0.34373 0.34668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.11379770D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97560 0.02440 Iteration 1 RMS(Cart)= 0.00023616 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 0.00001 0.00001 0.00001 0.00002 2.89727 R2 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R3 2.07282 0.00000 0.00000 0.00001 0.00001 2.07283 R4 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07369 R5 2.93199 -0.00001 0.00001 -0.00005 -0.00004 2.93194 R6 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 R7 2.07599 0.00000 -0.00001 0.00002 0.00001 2.07600 R8 2.89708 0.00001 0.00000 0.00001 0.00000 2.89708 R9 2.07401 -0.00001 0.00000 -0.00002 -0.00002 2.07398 R10 2.07573 0.00000 0.00000 0.00001 0.00001 2.07574 R11 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 R12 2.07282 -0.00001 0.00001 -0.00002 -0.00002 2.07281 R13 2.07357 0.00001 0.00000 0.00003 0.00002 2.07359 A1 1.94729 0.00000 0.00000 -0.00003 -0.00003 1.94726 A2 1.93900 0.00000 0.00001 0.00000 0.00000 1.93900 A3 1.93999 0.00000 -0.00001 0.00006 0.00005 1.94004 A4 1.87996 -0.00001 0.00001 -0.00007 -0.00006 1.87989 A5 1.87904 0.00000 -0.00001 0.00001 0.00001 1.87905 A6 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A7 1.98146 0.00001 -0.00003 0.00005 0.00002 1.98148 A8 1.89959 0.00021 0.00001 -0.00011 -0.00009 1.89950 A9 1.90370 -0.00022 -0.00002 0.00005 0.00003 1.90372 A10 1.91918 0.00000 0.00005 0.00001 0.00006 1.91924 A11 1.91071 0.00000 -0.00002 0.00002 0.00000 1.91071 A12 1.84408 0.00000 0.00001 -0.00003 -0.00002 1.84407 A13 1.98072 0.00006 0.00001 0.00025 0.00026 1.98098 A14 1.91923 -0.00003 0.00001 -0.00015 -0.00014 1.91909 A15 1.91036 -0.00002 -0.00003 -0.00013 -0.00015 1.91020 A16 1.89984 0.00021 0.00002 -0.00003 -0.00001 1.89983 A17 1.90421 -0.00024 -0.00002 -0.00003 -0.00005 1.90416 A18 1.84446 0.00002 0.00000 0.00008 0.00009 1.84454 A19 1.94746 0.00001 0.00001 -0.00001 0.00001 1.94747 A20 1.93875 0.00000 0.00000 0.00001 0.00001 1.93876 A21 1.93953 0.00000 -0.00001 0.00002 0.00002 1.93954 A22 1.88002 0.00000 -0.00001 0.00005 0.00003 1.88005 A23 1.87944 -0.00001 0.00001 -0.00008 -0.00006 1.87938 A24 1.87554 0.00000 0.00000 0.00000 0.00000 1.87554 D1 3.11874 -0.00010 -0.00003 0.00041 0.00037 3.11911 D2 -1.02087 0.00006 0.00002 0.00037 0.00039 -1.02048 D3 0.98305 0.00005 0.00003 0.00031 0.00034 0.98339 D4 -1.06635 -0.00011 -0.00002 0.00030 0.00027 -1.06608 D5 1.07723 0.00005 0.00004 0.00026 0.00030 1.07752 D6 3.08115 0.00005 0.00004 0.00020 0.00024 3.08139 D7 1.02113 -0.00010 -0.00002 0.00037 0.00035 1.02148 D8 -3.11848 0.00006 0.00003 0.00034 0.00037 -3.11811 D9 -1.11456 0.00005 0.00004 0.00028 0.00032 -1.11424 D10 -2.01062 0.00055 0.00000 0.00000 0.00000 -2.01062 D11 2.13998 0.00026 -0.00004 -0.00002 -0.00006 2.13991 D12 0.12107 0.00027 -0.00004 0.00004 0.00000 0.12107 D13 2.13981 0.00027 -0.00004 0.00010 0.00006 2.13987 D14 0.00722 -0.00001 -0.00008 0.00008 0.00000 0.00722 D15 -2.01168 0.00000 -0.00007 0.00013 0.00006 -2.01162 D16 0.12118 0.00027 -0.00006 0.00011 0.00005 0.12123 D17 -2.01141 -0.00001 -0.00011 0.00009 -0.00002 -2.01143 D18 2.25287 0.00000 -0.00010 0.00015 0.00005 2.25292 D19 3.12142 -0.00010 0.00001 0.00007 0.00008 3.12150 D20 -1.06364 -0.00010 0.00000 0.00013 0.00013 -1.06352 D21 1.02350 -0.00010 -0.00001 0.00016 0.00014 1.02364 D22 -1.01845 0.00005 0.00005 0.00002 0.00007 -1.01839 D23 1.07967 0.00005 0.00004 0.00008 0.00012 1.07979 D24 -3.11637 0.00005 0.00003 0.00011 0.00013 -3.11624 D25 0.98632 0.00005 0.00005 0.00008 0.00013 0.98646 D26 3.08444 0.00005 0.00004 0.00015 0.00019 3.08463 D27 -1.11160 0.00005 0.00003 0.00017 0.00020 -1.11140 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.852430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5714 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0964 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1535 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7136 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6611 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.454 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5295 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.8386 -DE/DX = 0.0002 ! ! A9 A(1,2,11) 109.0737 -DE/DX = -0.0002 ! ! A10 A(3,2,10) 109.961 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4757 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6583 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4871 -DE/DX = 0.0001 ! ! A14 A(2,3,8) 109.9637 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4553 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8528 -DE/DX = 0.0002 ! ! A17 A(4,3,9) 109.1033 -DE/DX = -0.0002 ! ! A18 A(8,3,9) 105.6796 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5813 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0822 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1267 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7171 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6841 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4604 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.6905 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) -58.4916 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 56.3248 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -61.0974 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 61.7205 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.5369 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.5062 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) -178.6759 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -63.8596 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -115.2001 -DE/DX = 0.0005 ! ! D11 D(1,2,3,8) 122.6116 -DE/DX = 0.0003 ! ! D12 D(1,2,3,9) 6.9367 -DE/DX = 0.0003 ! ! D13 D(10,2,3,4) 122.6022 -DE/DX = 0.0003 ! ! D14 D(10,2,3,8) 0.4139 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -115.2609 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 6.9429 -DE/DX = 0.0003 ! ! D17 D(11,2,3,8) -115.2454 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 129.0797 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.8442 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -60.9423 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 58.6422 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -58.353 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 61.8605 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -178.555 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.5121 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.7256 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -63.6899 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931022 RMS(Int)= 0.00636787 Iteration 2 RMS(Cart)= 0.00005768 RMS(Int)= 0.00636778 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636778 Iteration 1 RMS(Cart)= 0.00613308 RMS(Int)= 0.00418554 Iteration 2 RMS(Cart)= 0.00403755 RMS(Int)= 0.00463291 Iteration 3 RMS(Cart)= 0.00265669 RMS(Int)= 0.00532505 Iteration 4 RMS(Cart)= 0.00174753 RMS(Int)= 0.00589445 Iteration 5 RMS(Cart)= 0.00114925 RMS(Int)= 0.00630450 Iteration 6 RMS(Cart)= 0.00075570 RMS(Int)= 0.00658650 Iteration 7 RMS(Cart)= 0.00049687 RMS(Int)= 0.00677655 Iteration 8 RMS(Cart)= 0.00032667 RMS(Int)= 0.00690333 Iteration 9 RMS(Cart)= 0.00021477 RMS(Int)= 0.00698742 Iteration 10 RMS(Cart)= 0.00014119 RMS(Int)= 0.00704301 Iteration 11 RMS(Cart)= 0.00009282 RMS(Int)= 0.00707969 Iteration 12 RMS(Cart)= 0.00006102 RMS(Int)= 0.00710386 Iteration 13 RMS(Cart)= 0.00004011 RMS(Int)= 0.00711977 Iteration 14 RMS(Cart)= 0.00002637 RMS(Int)= 0.00713024 Iteration 15 RMS(Cart)= 0.00001734 RMS(Int)= 0.00713713 Iteration 16 RMS(Cart)= 0.00001140 RMS(Int)= 0.00714165 Iteration 17 RMS(Cart)= 0.00000749 RMS(Int)= 0.00714463 Iteration 18 RMS(Cart)= 0.00000493 RMS(Int)= 0.00714659 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00714788 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00714873 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00714928 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00714965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652285 -0.548311 0.684733 2 6 0 0.563134 0.294543 0.280842 3 6 0 1.914111 -0.295011 0.765101 4 6 0 2.595734 0.548472 1.848793 5 1 0 3.530069 0.087601 2.190352 6 1 0 2.835340 1.551681 1.475471 7 1 0 1.944561 0.669554 2.723698 8 1 0 2.588797 -0.434033 -0.089292 9 1 0 1.748425 -1.298813 1.179221 10 1 0 0.584619 0.433423 -0.807666 11 1 0 0.427696 1.298683 0.705371 12 1 0 -1.590594 -0.085634 0.356737 13 1 0 -0.602137 -1.550838 0.242400 14 1 0 -0.704660 -0.671316 1.773945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533223 0.000000 3 C 2.580117 1.551522 0.000000 4 C 3.620441 2.579615 1.533122 0.000000 5 H 4.490363 3.534369 2.188391 1.096379 0.000000 6 H 4.147138 2.858401 2.182558 1.096908 1.771224 7 H 3.519116 2.831346 2.183441 1.097335 1.771147 8 H 3.334184 2.184293 1.097504 2.172910 2.520888 9 H 2.563432 2.179630 1.098438 2.139794 2.473618 10 H 2.172783 1.097542 2.184435 3.333855 4.217035 11 H 2.139666 1.098575 2.180105 2.563321 3.646451 12 H 1.096392 2.188341 3.534622 4.489283 5.441815 13 H 1.096920 2.182834 2.860388 4.148973 4.853260 14 H 1.097386 2.183928 2.831490 3.519387 4.322301 6 7 8 9 10 6 H 0.000000 7 H 1.769097 0.000000 8 H 2.540143 3.089637 0.000000 9 H 3.065039 2.509650 1.750199 0.000000 10 H 3.395432 3.791534 2.298971 2.881459 0.000000 11 H 2.540435 2.601985 2.881692 2.952261 1.750023 12 H 4.849872 4.320895 4.217539 3.646551 2.521270 13 H 4.791903 4.191974 3.396959 2.542891 2.539354 14 H 4.190752 3.117425 3.791414 2.600976 3.089887 11 12 13 14 11 H 0.000000 12 H 2.472120 0.000000 13 H 3.065073 1.771141 0.000000 14 H 2.510972 1.770983 1.769096 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0555446 3.8421651 3.7691765 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5120896311 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002527 0.000852 -0.007031 Rot= 1.000000 -0.000065 -0.000004 0.000145 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452640567 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131148 -0.001246196 -0.001996124 2 6 -0.000202990 0.001326424 0.002692879 3 6 -0.001548104 -0.001313936 0.002203906 4 6 0.001151895 0.001232663 -0.001622303 5 1 -0.000006988 -0.000003768 0.000026085 6 1 0.000170947 0.000231254 0.000315282 7 1 -0.000176029 -0.000243131 -0.000332716 8 1 0.001138586 0.001280087 0.001150021 9 1 -0.000818717 -0.000989378 -0.001749135 10 1 -0.001598188 -0.001287737 0.000163742 11 1 0.001743520 0.000988860 -0.000842904 12 1 -0.000007919 0.000004043 0.000011119 13 1 -0.000322741 -0.000222055 0.000126126 14 1 0.000345581 0.000242870 -0.000145977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692879 RMS 0.001066279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788444 RMS 0.000680405 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00293 0.01221 0.03762 0.04042 Eigenvalues --- 0.04185 0.04812 0.04817 0.04904 0.05046 Eigenvalues --- 0.07475 0.07634 0.10065 0.12205 0.12661 Eigenvalues --- 0.12819 0.13927 0.14338 0.15789 0.16422 Eigenvalues --- 0.20160 0.23196 0.28214 0.28839 0.31333 Eigenvalues --- 0.32945 0.33059 0.33287 0.33411 0.33503 Eigenvalues --- 0.33573 0.33830 0.34046 0.34369 0.34668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97076681D-04 EMin= 2.72599619D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01753443 RMS(Int)= 0.00030678 Iteration 2 RMS(Cart)= 0.00030068 RMS(Int)= 0.00009074 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009074 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89737 0.00003 0.00000 0.00007 0.00007 2.89744 R2 2.07188 0.00001 0.00000 -0.00002 -0.00002 2.07186 R3 2.07288 0.00013 0.00000 -0.00010 -0.00010 2.07278 R4 2.07376 -0.00019 0.00000 -0.00011 -0.00011 2.07365 R5 2.93195 -0.00014 0.00000 -0.00085 -0.00085 2.93110 R6 2.07405 -0.00036 0.00000 0.00005 0.00005 2.07410 R7 2.07601 0.00037 0.00000 0.00004 0.00004 2.07605 R8 2.89718 0.00002 0.00000 0.00003 0.00003 2.89721 R9 2.07398 -0.00036 0.00000 -0.00010 -0.00010 2.07388 R10 2.07575 0.00037 0.00000 -0.00005 -0.00005 2.07570 R11 2.07186 0.00001 0.00000 0.00002 0.00002 2.07188 R12 2.07286 0.00014 0.00000 -0.00033 -0.00033 2.07253 R13 2.07366 -0.00019 0.00000 0.00021 0.00021 2.07388 A1 1.94726 0.00001 0.00000 -0.00010 -0.00010 1.94716 A2 1.93901 0.00070 0.00000 -0.00109 -0.00109 1.93793 A3 1.94005 -0.00072 0.00000 0.00139 0.00139 1.94144 A4 1.87987 -0.00022 0.00000 -0.00013 -0.00013 1.87973 A5 1.87904 0.00023 0.00000 -0.00037 -0.00037 1.87867 A6 1.87547 0.00001 0.00000 0.00030 0.00030 1.87577 A7 1.98139 0.00001 0.00000 -0.00002 -0.00021 1.98117 A8 1.92446 -0.00175 0.00000 -0.02777 -0.02774 1.89672 A9 1.87858 0.00179 0.00000 0.02797 0.02800 1.90658 A10 1.91834 0.00108 0.00000 0.00045 0.00023 1.91857 A11 1.91140 -0.00110 0.00000 -0.00001 -0.00020 1.91119 A12 1.84420 -0.00004 0.00000 0.00014 0.00036 1.84456 A13 1.98089 0.00003 0.00000 0.00130 0.00112 1.98201 A14 1.91818 0.00108 0.00000 -0.00049 -0.00068 1.91750 A15 1.91089 -0.00111 0.00000 -0.00082 -0.00103 1.90986 A16 1.92480 -0.00175 0.00000 -0.02725 -0.02722 1.89758 A17 1.87900 0.00178 0.00000 0.02719 0.02722 1.90621 A18 1.84467 -0.00003 0.00000 0.00078 0.00099 1.84567 A19 1.94747 0.00001 0.00000 -0.00001 -0.00001 1.94746 A20 1.93877 0.00071 0.00000 -0.00088 -0.00088 1.93789 A21 1.93955 -0.00072 0.00000 0.00119 0.00119 1.94074 A22 1.88003 -0.00023 0.00000 0.00065 0.00065 1.88068 A23 1.87937 0.00023 0.00000 -0.00104 -0.00104 1.87833 A24 1.87555 0.00000 0.00000 0.00007 0.00007 1.87562 D1 3.10749 -0.00020 0.00000 0.00983 0.00982 3.11732 D2 -1.01451 -0.00012 0.00000 -0.01102 -0.01089 -1.02540 D3 0.98904 -0.00008 0.00000 -0.00983 -0.00996 0.97908 D4 -1.07772 0.00000 0.00000 0.00885 0.00885 -1.06887 D5 1.08347 0.00008 0.00000 -0.01200 -0.01187 1.07160 D6 3.08702 0.00012 0.00000 -0.01081 -0.01094 3.07608 D7 1.00986 -0.00001 0.00000 0.00943 0.00942 1.01928 D8 -3.11214 0.00008 0.00000 -0.01142 -0.01129 -3.12343 D9 -1.10859 0.00011 0.00000 -0.01024 -0.01036 -1.11895 D10 -1.94779 -0.00173 0.00000 0.00000 0.00000 -1.94779 D11 2.17092 -0.00028 0.00000 0.03518 0.03520 2.20612 D12 0.15204 -0.00022 0.00000 0.03499 0.03497 0.18701 D13 2.17088 -0.00028 0.00000 0.03613 0.03615 2.20703 D14 0.00640 0.00117 0.00000 0.07131 0.07135 0.07775 D15 -2.01248 0.00123 0.00000 0.07112 0.07112 -1.94135 D16 0.15219 -0.00022 0.00000 0.03572 0.03570 0.18789 D17 -2.01228 0.00123 0.00000 0.07090 0.07090 -1.94139 D18 2.25202 0.00129 0.00000 0.07071 0.07067 2.32269 D19 3.10989 -0.00020 0.00000 0.00847 0.00847 3.11836 D20 -1.07515 0.00000 0.00000 0.00869 0.00869 -1.06646 D21 1.01204 -0.00001 0.00000 0.00898 0.00899 1.02102 D22 -1.01242 -0.00011 0.00000 -0.01222 -0.01210 -1.02452 D23 1.08573 0.00009 0.00000 -0.01199 -0.01188 1.07385 D24 -3.11027 0.00008 0.00000 -0.01170 -0.01158 -3.12186 D25 0.99210 -0.00008 0.00000 -0.01043 -0.01056 0.98154 D26 3.09025 0.00012 0.00000 -0.01021 -0.01034 3.07991 D27 -1.10575 0.00012 0.00000 -0.00992 -0.01004 -1.11580 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.061938 0.001800 NO RMS Displacement 0.017520 0.001200 NO Predicted change in Energy=-2.560021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654577 -0.545592 0.688906 2 6 0 0.561911 0.295967 0.285392 3 6 0 1.911601 -0.295500 0.769468 4 6 0 2.595536 0.545465 1.853684 5 1 0 3.533349 0.086543 2.188308 6 1 0 2.828808 1.551020 1.483181 7 1 0 1.949438 0.660222 2.733333 8 1 0 2.598451 -0.401257 -0.079915 9 1 0 1.749088 -1.313015 1.149949 10 1 0 0.569865 0.400893 -0.807121 11 1 0 0.444857 1.314262 0.680726 12 1 0 -1.591644 -0.086579 0.352363 13 1 0 -0.600125 -1.550638 0.252969 14 1 0 -0.713747 -0.661791 1.778461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533261 0.000000 3 C 2.579594 1.551073 0.000000 4 C 3.620822 2.580198 1.533139 0.000000 5 H 4.492942 3.534741 2.188408 1.096392 0.000000 6 H 4.142539 2.854589 2.181809 1.096735 1.771517 7 H 3.523431 2.837310 2.184399 1.097449 1.770574 8 H 3.345760 2.183361 1.097451 2.152927 2.501363 9 H 2.564977 2.178456 1.098414 2.160015 2.494101 10 H 2.152484 1.097569 2.184228 3.347257 4.225358 11 H 2.160528 1.098598 2.179576 2.567548 3.649505 12 H 1.096379 2.188292 3.534169 4.492874 5.446670 13 H 1.096870 2.182047 2.854980 4.143451 4.848867 14 H 1.097331 2.184916 2.836316 3.523419 4.331952 6 7 8 9 10 6 H 0.000000 7 H 1.769094 0.000000 8 H 2.511517 3.076088 0.000000 9 H 3.078885 2.537894 1.750795 0.000000 10 H 3.416299 3.808580 2.299442 2.856251 0.000000 11 H 2.526502 2.627685 2.856492 2.970484 1.750303 12 H 4.847770 4.331973 4.224071 3.647023 2.500830 13 H 4.784484 4.188123 3.415081 2.525835 2.510207 14 H 4.187293 3.122827 3.806848 2.623867 3.076068 11 12 13 14 11 H 0.000000 12 H 2.493494 0.000000 13 H 3.079386 1.771004 0.000000 14 H 2.540113 1.770686 1.769205 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0704711 3.8400784 3.7669058 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5005595533 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001792 0.002192 0.005074 Rot= 1.000000 -0.000173 -0.000018 0.000340 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452892421 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106191 0.000540268 0.000840301 2 6 -0.000097161 -0.000839510 -0.000833636 3 6 0.000578425 0.000852057 -0.000653236 4 6 -0.000671151 -0.000530023 0.000839186 5 1 -0.000003365 0.000018529 -0.000051326 6 1 0.000037699 0.000047183 -0.000004800 7 1 0.000004158 0.000025435 -0.000063282 8 1 0.000086351 -0.000037979 -0.000011739 9 1 0.000089607 -0.000031427 -0.000087433 10 1 0.000062913 -0.000026362 -0.000011175 11 1 -0.000006372 -0.000031148 -0.000045901 12 1 -0.000005987 0.000019652 0.000021367 13 1 0.000023197 0.000016140 0.000025575 14 1 0.000007878 -0.000022818 0.000036101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852057 RMS 0.000358252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972647 RMS 0.000213990 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-04 DEPred=-2.56D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.0363D+00 5.2139D-01 Trust test= 9.84D-01 RLast= 1.74D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00293 0.01240 0.03768 0.04045 Eigenvalues --- 0.04191 0.04811 0.04818 0.04904 0.05050 Eigenvalues --- 0.07482 0.07634 0.10088 0.12210 0.12662 Eigenvalues --- 0.12824 0.13933 0.14332 0.15751 0.16429 Eigenvalues --- 0.20181 0.23216 0.28213 0.28836 0.31366 Eigenvalues --- 0.32948 0.33067 0.33282 0.33421 0.33503 Eigenvalues --- 0.33573 0.33830 0.34048 0.34372 0.34673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21928436D-06 EMin= 2.72512148D-03 Quartic linear search produced a step of 0.01356. Iteration 1 RMS(Cart)= 0.00140504 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89744 0.00000 0.00000 0.00003 0.00003 2.89747 R2 2.07186 0.00001 0.00000 0.00003 0.00003 2.07189 R3 2.07278 -0.00003 0.00000 -0.00011 -0.00012 2.07267 R4 2.07365 0.00004 0.00000 0.00014 0.00014 2.07379 R5 2.93110 -0.00003 -0.00001 -0.00004 -0.00005 2.93105 R6 2.07410 0.00001 0.00000 0.00003 0.00003 2.07413 R7 2.07605 -0.00004 0.00000 -0.00018 -0.00018 2.07586 R8 2.89721 -0.00002 0.00000 0.00002 0.00002 2.89723 R9 2.07388 0.00007 0.00000 0.00022 0.00022 2.07410 R10 2.07570 -0.00001 0.00000 -0.00008 -0.00008 2.07562 R11 2.07188 -0.00002 0.00000 -0.00003 -0.00003 2.07185 R12 2.07253 0.00005 0.00000 0.00016 0.00016 2.07269 R13 2.07388 -0.00005 0.00000 -0.00019 -0.00019 2.07369 A1 1.94716 0.00000 0.00000 0.00015 0.00015 1.94731 A2 1.93793 -0.00001 -0.00001 -0.00002 -0.00003 1.93789 A3 1.94144 0.00000 0.00002 -0.00019 -0.00017 1.94127 A4 1.87973 0.00002 0.00000 0.00035 0.00034 1.88008 A5 1.87867 0.00000 -0.00001 -0.00011 -0.00012 1.87855 A6 1.87577 -0.00001 0.00000 -0.00018 -0.00017 1.87560 A7 1.98117 0.00000 0.00000 0.00016 0.00015 1.98133 A8 1.89672 0.00043 -0.00038 0.00043 0.00006 1.89677 A9 1.90658 -0.00040 0.00038 -0.00013 0.00025 1.90683 A10 1.91857 -0.00006 0.00000 -0.00065 -0.00065 1.91792 A11 1.91119 0.00003 0.00000 0.00013 0.00012 1.91132 A12 1.84456 0.00000 0.00000 0.00005 0.00006 1.84462 A13 1.98201 -0.00029 0.00002 -0.00131 -0.00130 1.98071 A14 1.91750 0.00011 -0.00001 0.00041 0.00040 1.91790 A15 1.90986 0.00013 -0.00001 0.00107 0.00106 1.91092 A16 1.89758 0.00044 -0.00037 -0.00011 -0.00047 1.89710 A17 1.90621 -0.00028 0.00037 0.00064 0.00101 1.90723 A18 1.84567 -0.00009 0.00001 -0.00068 -0.00066 1.84500 A19 1.94746 -0.00004 0.00000 0.00002 0.00002 1.94747 A20 1.93789 0.00003 -0.00001 -0.00018 -0.00019 1.93770 A21 1.94074 0.00000 0.00002 0.00011 0.00012 1.94086 A22 1.88068 -0.00002 0.00001 -0.00043 -0.00042 1.88026 A23 1.87833 0.00004 -0.00001 0.00052 0.00051 1.87884 A24 1.87562 -0.00001 0.00000 -0.00003 -0.00003 1.87559 D1 3.11732 -0.00018 0.00013 -0.00249 -0.00236 3.11495 D2 -1.02540 0.00006 -0.00015 -0.00291 -0.00305 -1.02845 D3 0.97908 0.00007 -0.00013 -0.00268 -0.00281 0.97627 D4 -1.06887 -0.00016 0.00012 -0.00196 -0.00184 -1.07072 D5 1.07160 0.00008 -0.00016 -0.00237 -0.00253 1.06907 D6 3.07608 0.00010 -0.00015 -0.00215 -0.00230 3.07378 D7 1.01928 -0.00018 0.00013 -0.00233 -0.00220 1.01709 D8 -3.12343 0.00006 -0.00015 -0.00274 -0.00289 -3.12632 D9 -1.11895 0.00008 -0.00014 -0.00251 -0.00265 -1.12160 D10 -1.94779 0.00097 0.00000 0.00000 0.00000 -1.94779 D11 2.20612 0.00052 0.00048 0.00074 0.00122 2.20734 D12 0.18701 0.00050 0.00047 0.00072 0.00119 0.18820 D13 2.20703 0.00046 0.00049 -0.00019 0.00030 2.20733 D14 0.07775 0.00001 0.00097 0.00056 0.00152 0.07927 D15 -1.94135 -0.00002 0.00096 0.00053 0.00149 -1.93986 D16 0.18789 0.00047 0.00048 0.00004 0.00052 0.18842 D17 -1.94139 0.00002 0.00096 0.00079 0.00175 -1.93964 D18 2.32269 0.00000 0.00096 0.00076 0.00172 2.32441 D19 3.11836 -0.00016 0.00011 -0.00025 -0.00014 3.11822 D20 -1.06646 -0.00018 0.00012 -0.00091 -0.00079 -1.06724 D21 1.02102 -0.00018 0.00012 -0.00100 -0.00087 1.02015 D22 -1.02452 0.00011 -0.00016 -0.00069 -0.00085 -1.02537 D23 1.07385 0.00008 -0.00016 -0.00134 -0.00150 1.07235 D24 -3.12186 0.00008 -0.00016 -0.00143 -0.00159 -3.12344 D25 0.98154 0.00009 -0.00014 -0.00121 -0.00135 0.98019 D26 3.07991 0.00006 -0.00014 -0.00186 -0.00201 3.07791 D27 -1.11580 0.00006 -0.00014 -0.00195 -0.00209 -1.11789 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004626 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-6.564865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654621 -0.545367 0.689113 2 6 0 0.562253 0.295681 0.285644 3 6 0 1.911781 -0.296290 0.769471 4 6 0 2.594644 0.545622 1.853641 5 1 0 3.532458 0.087361 2.189115 6 1 0 2.828195 1.550890 1.482289 7 1 0 1.947802 0.661256 2.732502 8 1 0 2.599304 -0.401191 -0.079624 9 1 0 1.750314 -1.314300 1.148952 10 1 0 0.570649 0.400183 -0.806922 11 1 0 0.445730 1.314090 0.680574 12 1 0 -1.591738 -0.084778 0.354811 13 1 0 -0.601563 -1.549705 0.251528 14 1 0 -0.712398 -0.663452 1.778612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533276 0.000000 3 C 2.579713 1.551046 0.000000 4 C 3.619960 2.579088 1.533148 0.000000 5 H 4.492437 3.533938 2.188418 1.096377 0.000000 6 H 4.141671 2.853419 2.181742 1.096819 1.771301 7 H 3.521930 2.835578 2.184418 1.097348 1.770808 8 H 3.346607 2.183719 1.097568 2.152671 2.501327 9 H 2.566403 2.179181 1.098372 2.160738 2.494520 10 H 2.152550 1.097584 2.183740 3.346087 4.224500 11 H 2.160654 1.098500 2.179571 2.566020 3.648075 12 H 1.096398 2.188427 3.534307 4.491067 5.445336 13 H 1.096809 2.181991 2.855908 4.144020 4.850192 14 H 1.097402 2.184863 2.835400 3.521934 4.330247 6 7 8 9 10 6 H 0.000000 7 H 1.769060 0.000000 8 H 2.510495 3.075923 0.000000 9 H 3.079327 2.539578 1.750415 0.000000 10 H 3.414839 3.806866 2.299261 2.855960 0.000000 11 H 2.524868 2.625418 2.856216 2.971490 1.750278 12 H 4.845867 4.328779 4.225362 3.648520 2.502145 13 H 4.784527 4.188418 3.416767 2.528263 2.509275 14 H 4.186516 3.121125 3.806468 2.623933 3.076120 11 12 13 14 11 H 0.000000 12 H 2.492835 0.000000 13 H 3.079322 1.771193 0.000000 14 H 2.541185 1.770681 1.769100 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0631628 3.8414739 3.7683177 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5068127599 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000025 -0.000300 0.000009 Rot= 1.000000 0.000058 0.000026 0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452893093 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080402 0.000575576 0.000945118 2 6 -0.000087480 -0.001021100 -0.001010572 3 6 0.000698146 0.001028006 -0.000710927 4 6 -0.000536939 -0.000569674 0.000792244 5 1 -0.000008043 0.000004084 0.000003714 6 1 -0.000005401 0.000001785 0.000001064 7 1 -0.000008067 0.000007480 -0.000000016 8 1 0.000005423 -0.000004013 -0.000003106 9 1 0.000003596 -0.000001978 0.000002137 10 1 -0.000001206 -0.000000042 -0.000010989 11 1 -0.000002428 -0.000001069 -0.000008973 12 1 0.000013528 -0.000002896 -0.000003312 13 1 0.000009065 -0.000008763 0.000001677 14 1 0.000000209 -0.000007396 0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028006 RMS 0.000396221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016128 RMS 0.000217113 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.73D-07 DEPred=-6.56D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.75D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00289 0.01251 0.03794 0.04052 Eigenvalues --- 0.04181 0.04798 0.04818 0.04876 0.05061 Eigenvalues --- 0.07528 0.07634 0.10100 0.12225 0.12661 Eigenvalues --- 0.12819 0.13988 0.14267 0.15757 0.16427 Eigenvalues --- 0.21201 0.22231 0.28129 0.28898 0.30925 Eigenvalues --- 0.32929 0.33061 0.33330 0.33456 0.33478 Eigenvalues --- 0.33572 0.33833 0.34004 0.34387 0.34631 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03402653D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02471 -0.02471 Iteration 1 RMS(Cart)= 0.00027018 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89747 -0.00001 0.00000 -0.00002 -0.00002 2.89746 R2 2.07189 -0.00001 0.00000 -0.00003 -0.00003 2.07186 R3 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 R4 2.07379 0.00001 0.00000 0.00001 0.00002 2.07381 R5 2.93105 -0.00001 0.00000 -0.00003 -0.00003 2.93102 R6 2.07413 0.00001 0.00000 0.00003 0.00003 2.07416 R7 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 R8 2.89723 0.00000 0.00000 0.00000 0.00000 2.89723 R9 2.07410 0.00001 0.00001 0.00002 0.00003 2.07413 R10 2.07562 0.00000 0.00000 0.00001 0.00000 2.07563 R11 2.07185 0.00000 0.00000 -0.00001 -0.00001 2.07184 R12 2.07269 0.00000 0.00000 -0.00001 -0.00001 2.07268 R13 2.07369 0.00000 0.00000 0.00001 0.00000 2.07369 A1 1.94731 -0.00001 0.00000 -0.00001 0.00000 1.94730 A2 1.93789 0.00000 0.00000 -0.00004 -0.00004 1.93785 A3 1.94127 0.00000 0.00000 0.00000 0.00000 1.94127 A4 1.88008 0.00001 0.00001 0.00006 0.00007 1.88015 A5 1.87855 0.00000 0.00000 0.00003 0.00003 1.87858 A6 1.87560 0.00000 0.00000 -0.00005 -0.00005 1.87555 A7 1.98133 -0.00004 0.00000 -0.00021 -0.00021 1.98112 A8 1.89677 0.00041 0.00000 0.00002 0.00002 1.89679 A9 1.90683 -0.00039 0.00001 0.00006 0.00007 1.90690 A10 1.91792 0.00000 -0.00002 0.00010 0.00009 1.91800 A11 1.91132 0.00003 0.00000 0.00006 0.00007 1.91138 A12 1.84462 -0.00001 0.00000 -0.00002 -0.00001 1.84461 A13 1.98071 -0.00001 -0.00003 -0.00002 -0.00005 1.98066 A14 1.91790 -0.00001 0.00001 0.00001 0.00002 1.91792 A15 1.91092 0.00002 0.00003 -0.00002 0.00001 1.91093 A16 1.89710 0.00041 -0.00001 0.00005 0.00004 1.89714 A17 1.90723 -0.00040 0.00003 0.00000 0.00003 1.90725 A18 1.84500 0.00000 -0.00002 -0.00003 -0.00004 1.84496 A19 1.94747 0.00000 0.00000 -0.00001 0.00000 1.94747 A20 1.93770 0.00000 0.00000 0.00000 -0.00001 1.93769 A21 1.94086 0.00000 0.00000 -0.00003 -0.00003 1.94083 A22 1.88026 0.00000 -0.00001 0.00004 0.00003 1.88029 A23 1.87884 0.00000 0.00001 0.00001 0.00002 1.87886 A24 1.87559 0.00000 0.00000 -0.00001 -0.00001 1.87558 D1 3.11495 -0.00019 -0.00006 -0.00008 -0.00014 3.11481 D2 -1.02845 0.00009 -0.00008 -0.00008 -0.00016 -1.02861 D3 0.97627 0.00010 -0.00007 -0.00006 -0.00013 0.97614 D4 -1.07072 -0.00019 -0.00005 -0.00004 -0.00008 -1.07080 D5 1.06907 0.00009 -0.00006 -0.00004 -0.00010 1.06896 D6 3.07378 0.00010 -0.00006 -0.00002 -0.00007 3.07371 D7 1.01709 -0.00019 -0.00005 -0.00012 -0.00017 1.01691 D8 -3.12632 0.00009 -0.00007 -0.00012 -0.00019 -3.12651 D9 -1.12160 0.00009 -0.00007 -0.00010 -0.00016 -1.12177 D10 -1.94779 0.00102 0.00000 0.00000 0.00000 -1.94779 D11 2.20734 0.00050 0.00003 -0.00006 -0.00003 2.20731 D12 0.18820 0.00050 0.00003 -0.00002 0.00001 0.18821 D13 2.20733 0.00050 0.00001 0.00006 0.00006 2.20739 D14 0.07927 -0.00001 0.00004 0.00000 0.00003 0.07931 D15 -1.93986 -0.00001 0.00004 0.00003 0.00007 -1.93979 D16 0.18842 0.00050 0.00001 -0.00002 -0.00001 0.18841 D17 -1.93964 -0.00002 0.00004 -0.00008 -0.00004 -1.93968 D18 2.32441 -0.00002 0.00004 -0.00004 0.00000 2.32441 D19 3.11822 -0.00019 0.00000 -0.00049 -0.00049 3.11773 D20 -1.06724 -0.00019 -0.00002 -0.00044 -0.00046 -1.06770 D21 1.02015 -0.00019 -0.00002 -0.00048 -0.00050 1.01965 D22 -1.02537 0.00009 -0.00002 -0.00045 -0.00047 -1.02585 D23 1.07235 0.00009 -0.00004 -0.00040 -0.00044 1.07191 D24 -3.12344 0.00009 -0.00004 -0.00044 -0.00048 -3.12392 D25 0.98019 0.00009 -0.00003 -0.00046 -0.00049 0.97970 D26 3.07791 0.00009 -0.00005 -0.00041 -0.00046 3.07745 D27 -1.11789 0.00009 -0.00005 -0.00044 -0.00049 -1.11838 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.413003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5724 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0332 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2265 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7206 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6329 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5216 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.6772 -DE/DX = 0.0004 ! ! A9 A(1,2,11) 109.2535 -DE/DX = -0.0004 ! ! A10 A(3,2,10) 109.8886 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5105 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.689 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4865 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8878 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4875 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6961 -DE/DX = 0.0004 ! ! A17 A(4,3,9) 109.2761 -DE/DX = -0.0004 ! ! A18 A(8,3,9) 105.7108 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.582 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0218 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2032 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7309 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6495 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4634 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.4737 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) -58.9257 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 55.9361 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -61.3476 -DE/DX = -0.0002 ! ! D5 D(13,1,2,10) 61.253 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.1147 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 58.2747 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) -179.1247 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -64.263 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -111.6001 -DE/DX = 0.001 ! ! D11 D(1,2,3,8) 126.4713 -DE/DX = 0.0005 ! ! D12 D(1,2,3,9) 10.7833 -DE/DX = 0.0005 ! ! D13 D(10,2,3,4) 126.4707 -DE/DX = 0.0005 ! ! D14 D(10,2,3,8) 4.542 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -111.1459 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 10.7955 -DE/DX = 0.0005 ! ! D17 D(11,2,3,8) -111.1332 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 133.1789 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.6609 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -61.1486 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 58.4502 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -58.7494 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 61.441 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -178.9602 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.1606 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 176.351 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -64.0502 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932892 RMS(Int)= 0.00636784 Iteration 2 RMS(Cart)= 0.00005687 RMS(Int)= 0.00636775 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636775 Iteration 1 RMS(Cart)= 0.00614555 RMS(Int)= 0.00418561 Iteration 2 RMS(Cart)= 0.00404585 RMS(Int)= 0.00463296 Iteration 3 RMS(Cart)= 0.00266218 RMS(Int)= 0.00532510 Iteration 4 RMS(Cart)= 0.00175115 RMS(Int)= 0.00589453 Iteration 5 RMS(Cart)= 0.00115164 RMS(Int)= 0.00630461 Iteration 6 RMS(Cart)= 0.00075727 RMS(Int)= 0.00658662 Iteration 7 RMS(Cart)= 0.00049790 RMS(Int)= 0.00677669 Iteration 8 RMS(Cart)= 0.00032735 RMS(Int)= 0.00690347 Iteration 9 RMS(Cart)= 0.00021521 RMS(Int)= 0.00698757 Iteration 10 RMS(Cart)= 0.00014148 RMS(Int)= 0.00704316 Iteration 11 RMS(Cart)= 0.00009301 RMS(Int)= 0.00707984 Iteration 12 RMS(Cart)= 0.00006115 RMS(Int)= 0.00710401 Iteration 13 RMS(Cart)= 0.00004020 RMS(Int)= 0.00711992 Iteration 14 RMS(Cart)= 0.00002643 RMS(Int)= 0.00713039 Iteration 15 RMS(Cart)= 0.00001737 RMS(Int)= 0.00713728 Iteration 16 RMS(Cart)= 0.00001142 RMS(Int)= 0.00714181 Iteration 17 RMS(Cart)= 0.00000751 RMS(Int)= 0.00714479 Iteration 18 RMS(Cart)= 0.00000494 RMS(Int)= 0.00714675 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00714804 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00714888 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00714944 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00714980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645037 -0.536314 0.704755 2 6 0 0.568279 0.289810 0.261525 3 6 0 1.922358 -0.290282 0.746987 4 6 0 2.577365 0.536528 1.859670 5 1 0 3.513007 0.080168 2.203681 6 1 0 2.808466 1.550845 1.512086 7 1 0 1.913351 0.629399 2.728416 8 1 0 2.609889 -0.392260 -0.102475 9 1 0 1.769525 -1.308358 1.129870 10 1 0 0.576819 0.391367 -0.831332 11 1 0 0.442840 1.308258 0.653606 12 1 0 -1.585910 -0.077895 0.378148 13 1 0 -0.604880 -1.549837 0.287363 14 1 0 -0.683262 -0.631427 1.797406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533320 0.000000 3 C 2.579502 1.551035 0.000000 4 C 3.587296 2.579024 1.533203 0.000000 5 H 4.462753 3.533744 2.188460 1.096373 0.000000 6 H 4.115179 2.858767 2.181814 1.096842 1.771320 7 H 3.464020 2.830211 2.184480 1.097387 1.770848 8 H 3.356623 2.183092 1.097581 2.171110 2.521342 9 H 2.570386 2.179715 1.098378 2.142152 2.474026 10 H 2.170965 1.097599 2.183166 3.356300 4.234306 11 H 2.142087 1.098498 2.180143 2.570283 3.651967 12 H 1.096386 2.188455 3.533991 4.461533 5.418165 13 H 1.096840 2.182034 2.860886 4.117251 4.825577 14 H 1.097448 2.184940 2.830019 3.464056 4.275523 6 7 8 9 10 6 H 0.000000 7 H 1.769111 0.000000 8 H 2.534146 3.089158 0.000000 9 H 3.066028 2.516135 1.750462 0.000000 10 H 3.437477 3.809827 2.297537 2.856208 0.000000 11 H 2.528245 2.632126 2.856488 2.972137 1.750338 12 H 4.821737 4.274207 4.234920 3.652132 2.521992 13 H 4.771280 4.129080 3.438997 2.530994 2.533015 14 H 4.127455 3.032962 3.809408 2.630590 3.089365 11 12 13 14 11 H 0.000000 12 H 2.472473 0.000000 13 H 3.066033 1.771235 0.000000 14 H 2.517690 1.770724 1.769138 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6532672 3.8977867 3.7899131 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6038821355 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.35D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002463 0.000925 -0.006913 Rot= 1.000000 -0.000069 -0.000004 0.000159 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452869412 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102320 -0.001025602 -0.001530927 2 6 -0.000192146 0.000908780 0.002198360 3 6 -0.001244298 -0.000896360 0.001805819 4 6 0.000883691 0.001014437 -0.001255071 5 1 -0.000011887 -0.000003953 0.000022773 6 1 0.000162466 0.000227548 0.000318382 7 1 -0.000170057 -0.000231300 -0.000336828 8 1 0.001095467 0.001269135 0.001190712 9 1 -0.000796741 -0.000957973 -0.001768148 10 1 -0.001594944 -0.001277395 0.000223437 11 1 0.001744050 0.000951071 -0.000863014 12 1 0.000000549 0.000004396 0.000012827 13 1 -0.000318300 -0.000222499 0.000134930 14 1 0.000339830 0.000239714 -0.000153251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198360 RMS 0.000934335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619633 RMS 0.000632491 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00289 0.01251 0.03791 0.04048 Eigenvalues --- 0.04174 0.04799 0.04818 0.04876 0.05058 Eigenvalues --- 0.07518 0.07634 0.10103 0.12221 0.12661 Eigenvalues --- 0.12816 0.13982 0.14273 0.15756 0.16422 Eigenvalues --- 0.21202 0.22225 0.28127 0.28903 0.30908 Eigenvalues --- 0.32929 0.33062 0.33332 0.33456 0.33477 Eigenvalues --- 0.33573 0.33833 0.34005 0.34382 0.34632 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84215851D-04 EMin= 2.68290197D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01659185 RMS(Int)= 0.00028882 Iteration 2 RMS(Cart)= 0.00028513 RMS(Int)= 0.00008657 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008657 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89755 0.00000 0.00000 -0.00010 -0.00010 2.89745 R2 2.07187 0.00000 0.00000 -0.00020 -0.00020 2.07167 R3 2.07273 0.00014 0.00000 -0.00010 -0.00010 2.07262 R4 2.07388 -0.00018 0.00000 0.00010 0.00010 2.07398 R5 2.93103 -0.00022 0.00000 -0.00127 -0.00127 2.92976 R6 2.07416 -0.00035 0.00000 0.00023 0.00023 2.07440 R7 2.07586 0.00038 0.00000 -0.00008 -0.00008 2.07578 R8 2.89733 -0.00001 0.00000 -0.00001 -0.00001 2.89733 R9 2.07413 -0.00035 0.00000 0.00022 0.00022 2.07435 R10 2.07563 0.00038 0.00000 0.00002 0.00002 2.07566 R11 2.07184 0.00000 0.00000 -0.00011 -0.00011 2.07174 R12 2.07273 0.00014 0.00000 -0.00021 -0.00021 2.07252 R13 2.07376 -0.00019 0.00000 0.00008 0.00008 2.07384 A1 1.94730 0.00001 0.00000 0.00003 0.00003 1.94734 A2 1.93787 0.00069 0.00000 -0.00121 -0.00121 1.93665 A3 1.94127 -0.00071 0.00000 0.00103 0.00103 1.94231 A4 1.88012 -0.00022 0.00000 0.00059 0.00059 1.88071 A5 1.87857 0.00023 0.00000 -0.00029 -0.00029 1.87828 A6 1.87556 0.00001 0.00000 -0.00015 -0.00015 1.87541 A7 1.98104 -0.00003 0.00000 -0.00156 -0.00174 1.97931 A8 1.92178 -0.00155 0.00000 -0.02656 -0.02655 1.89524 A9 1.88177 0.00162 0.00000 0.02773 0.02777 1.90954 A10 1.91713 0.00108 0.00000 0.00088 0.00065 1.91778 A11 1.91211 -0.00110 0.00000 -0.00013 -0.00030 1.91181 A12 1.84470 -0.00003 0.00000 0.00040 0.00061 1.84531 A13 1.98059 -0.00003 0.00000 -0.00050 -0.00068 1.97992 A14 1.91705 0.00108 0.00000 0.00046 0.00025 1.91730 A15 1.91165 -0.00109 0.00000 -0.00041 -0.00059 1.91106 A16 1.92214 -0.00155 0.00000 -0.02634 -0.02632 1.89582 A17 1.88211 0.00162 0.00000 0.02731 0.02734 1.90945 A18 1.84505 -0.00003 0.00000 0.00015 0.00035 1.84540 A19 1.94747 0.00001 0.00000 0.00004 0.00004 1.94751 A20 1.93770 0.00070 0.00000 -0.00093 -0.00093 1.93677 A21 1.94084 -0.00071 0.00000 0.00090 0.00090 1.94174 A22 1.88026 -0.00022 0.00000 0.00050 0.00050 1.88076 A23 1.87885 0.00023 0.00000 -0.00045 -0.00045 1.87840 A24 1.87559 0.00000 0.00000 -0.00006 -0.00006 1.87553 D1 3.10320 -0.00029 0.00000 0.00761 0.00759 3.11080 D2 -1.02269 -0.00008 0.00000 -0.01271 -0.01258 -1.03527 D3 0.98182 -0.00003 0.00000 -0.01084 -0.01095 0.97087 D4 -1.08244 -0.00009 0.00000 0.00756 0.00754 -1.07489 D5 1.07486 0.00012 0.00000 -0.01276 -0.01263 1.06222 D6 3.07937 0.00017 0.00000 -0.01089 -0.01100 3.06837 D7 1.00530 -0.00009 0.00000 0.00725 0.00723 1.01253 D8 -3.12059 0.00012 0.00000 -0.01308 -0.01295 -3.13353 D9 -1.11608 0.00017 0.00000 -0.01120 -0.01131 -1.12739 D10 -1.88496 -0.00128 0.00000 0.00000 0.00000 -1.88496 D11 2.23831 -0.00005 0.00000 0.03449 0.03451 2.27282 D12 0.21919 -0.00001 0.00000 0.03429 0.03427 0.25346 D13 2.23839 -0.00005 0.00000 0.03524 0.03526 2.27365 D14 0.07848 0.00117 0.00000 0.06973 0.06977 0.14825 D15 -1.94065 0.00122 0.00000 0.06953 0.06953 -1.87111 D16 0.21938 0.00000 0.00000 0.03434 0.03433 0.25371 D17 -1.94053 0.00122 0.00000 0.06883 0.06883 -1.87170 D18 2.32353 0.00126 0.00000 0.06863 0.06860 2.39213 D19 3.10613 -0.00029 0.00000 0.00534 0.00533 3.11146 D20 -1.07933 -0.00009 0.00000 0.00536 0.00536 -1.07397 D21 1.00805 -0.00010 0.00000 0.00527 0.00526 1.01331 D22 -1.01993 -0.00008 0.00000 -0.01458 -0.01446 -1.03438 D23 1.07780 0.00012 0.00000 -0.01455 -0.01443 1.06337 D24 -3.11800 0.00012 0.00000 -0.01465 -0.01453 -3.13253 D25 0.98538 -0.00003 0.00000 -0.01312 -0.01323 0.97215 D26 3.08310 0.00017 0.00000 -0.01309 -0.01320 3.06990 D27 -1.11270 0.00016 0.00000 -0.01319 -0.01330 -1.12600 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.058408 0.001800 NO RMS Displacement 0.016586 0.001200 NO Predicted change in Energy=-2.491878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646028 -0.533545 0.709260 2 6 0 0.567538 0.291920 0.265671 3 6 0 1.919671 -0.291455 0.750471 4 6 0 2.575679 0.533477 1.863952 5 1 0 3.513050 0.078113 2.204381 6 1 0 2.803413 1.548950 1.517880 7 1 0 1.914219 0.623064 2.735042 8 1 0 2.619221 -0.361352 -0.092550 9 1 0 1.770128 -1.322069 1.099658 10 1 0 0.562158 0.361095 -0.829857 11 1 0 0.460570 1.322784 0.629650 12 1 0 -1.586398 -0.078194 0.377310 13 1 0 -0.602024 -1.548797 0.296628 14 1 0 -0.688385 -0.623989 1.802209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533266 0.000000 3 C 2.577425 1.550362 0.000000 4 C 3.584864 2.577884 1.533199 0.000000 5 H 4.461776 3.532754 2.188445 1.096317 0.000000 6 H 4.109659 2.854345 2.181056 1.096729 1.771505 7 H 3.463582 2.832137 2.185154 1.097430 1.770546 8 H 3.366660 2.182771 1.097697 2.151863 2.503587 9 H 2.571379 2.178697 1.098390 2.162431 2.493732 10 H 2.151505 1.097723 2.183140 3.367579 4.241985 11 H 2.162604 1.098455 2.179298 2.572974 3.653302 12 H 1.096281 2.188353 3.532315 4.461741 5.419132 13 H 1.096785 2.181071 2.854090 4.109765 4.818734 14 H 1.097503 2.185676 2.831728 3.463762 4.278638 6 7 8 9 10 6 H 0.000000 7 H 1.769015 0.000000 8 H 2.505327 3.075935 0.000000 9 H 3.079827 2.545346 1.750798 0.000000 10 H 3.456311 3.821675 2.301534 2.831123 0.000000 11 H 2.515753 2.652429 2.831547 2.988495 1.750807 12 H 4.818603 4.278432 4.241247 3.651750 2.503302 13 H 4.762824 4.122417 3.455127 2.514631 2.504391 14 H 4.122518 3.032962 3.820908 2.650506 3.076039 11 12 13 14 11 H 0.000000 12 H 2.493290 0.000000 13 H 3.079933 1.771490 0.000000 14 H 2.546550 1.770496 1.769041 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6494264 3.9006199 3.7925451 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6196412210 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001771 0.002196 0.004653 Rot= 1.000000 -0.000183 -0.000022 0.000333 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453117621 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126109 0.000805198 0.001268116 2 6 -0.000089299 -0.001555830 -0.001256828 3 6 0.000945199 0.001491345 -0.000971624 4 6 -0.000762121 -0.000819815 0.001028102 5 1 0.000027583 0.000016297 0.000007630 6 1 0.000015954 0.000018676 0.000003225 7 1 0.000015951 -0.000001177 -0.000006778 8 1 0.000010237 0.000057095 0.000027339 9 1 0.000002326 0.000001692 -0.000052488 10 1 0.000035291 -0.000060817 0.000039765 11 1 0.000023971 0.000012529 -0.000031295 12 1 -0.000065777 -0.000012492 -0.000013051 13 1 -0.000029708 0.000023749 -0.000013459 14 1 -0.000003498 0.000023550 -0.000028655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555830 RMS 0.000549390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360175 RMS 0.000293707 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.49D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.0363D+00 5.1196D-01 Trust test= 9.96D-01 RLast= 1.71D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00289 0.01250 0.03795 0.04052 Eigenvalues --- 0.04182 0.04798 0.04818 0.04877 0.05061 Eigenvalues --- 0.07523 0.07635 0.10140 0.12224 0.12662 Eigenvalues --- 0.12821 0.13988 0.14269 0.15739 0.16426 Eigenvalues --- 0.21213 0.22221 0.28127 0.28899 0.30923 Eigenvalues --- 0.32926 0.33065 0.33327 0.33460 0.33478 Eigenvalues --- 0.33572 0.33830 0.34004 0.34386 0.34628 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.01972290D-07 EMin= 2.69020859D-03 Quartic linear search produced a step of 0.02546. Iteration 1 RMS(Cart)= 0.00140244 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89745 0.00008 0.00000 0.00014 0.00014 2.89759 R2 2.07167 0.00006 -0.00001 0.00016 0.00016 2.07183 R3 2.07262 -0.00002 0.00000 -0.00006 -0.00007 2.07256 R4 2.07398 -0.00003 0.00000 -0.00008 -0.00008 2.07390 R5 2.92976 -0.00004 -0.00003 -0.00022 -0.00026 2.92950 R6 2.07440 -0.00004 0.00001 -0.00007 -0.00007 2.07433 R7 2.07578 0.00000 0.00000 0.00001 0.00001 2.07578 R8 2.89733 0.00002 0.00000 0.00002 0.00002 2.89735 R9 2.07435 -0.00002 0.00001 -0.00002 -0.00001 2.07434 R10 2.07566 -0.00002 0.00000 -0.00007 -0.00007 2.07558 R11 2.07174 0.00002 0.00000 0.00008 0.00008 2.07182 R12 2.07252 0.00002 -0.00001 0.00004 0.00003 2.07255 R13 2.07384 -0.00002 0.00000 -0.00004 -0.00004 2.07380 A1 1.94734 0.00004 0.00000 -0.00006 -0.00006 1.94728 A2 1.93665 0.00002 -0.00003 0.00014 0.00011 1.93676 A3 1.94231 -0.00002 0.00003 0.00014 0.00017 1.94248 A4 1.88071 -0.00004 0.00002 -0.00035 -0.00033 1.88038 A5 1.87828 -0.00002 -0.00001 -0.00015 -0.00015 1.87813 A6 1.87541 0.00001 0.00000 0.00026 0.00026 1.87567 A7 1.97931 0.00025 -0.00004 0.00130 0.00125 1.98056 A8 1.89524 0.00049 -0.00068 -0.00008 -0.00075 1.89449 A9 1.90954 -0.00061 0.00071 -0.00032 0.00039 1.90993 A10 1.91778 -0.00013 0.00002 -0.00093 -0.00092 1.91686 A11 1.91181 -0.00006 -0.00001 0.00003 0.00002 1.91183 A12 1.84531 0.00004 0.00002 -0.00010 -0.00007 1.84523 A13 1.97992 0.00004 -0.00002 0.00020 0.00017 1.98009 A14 1.91730 -0.00003 0.00001 -0.00046 -0.00046 1.91685 A15 1.91106 0.00000 -0.00001 0.00034 0.00032 1.91138 A16 1.89582 0.00051 -0.00067 -0.00026 -0.00093 1.89490 A17 1.90945 -0.00053 0.00070 0.00009 0.00079 1.91024 A18 1.84540 0.00001 0.00001 0.00008 0.00009 1.84549 A19 1.94751 0.00001 0.00000 0.00000 0.00000 1.94751 A20 1.93677 0.00001 -0.00002 -0.00007 -0.00010 1.93668 A21 1.94174 0.00001 0.00002 0.00030 0.00032 1.94206 A22 1.88076 -0.00002 0.00001 -0.00023 -0.00022 1.88054 A23 1.87840 -0.00001 -0.00001 -0.00006 -0.00007 1.87834 A24 1.87553 0.00000 0.00000 0.00005 0.00005 1.87558 D1 3.11080 -0.00024 0.00019 -0.00027 -0.00008 3.11072 D2 -1.03527 0.00012 -0.00032 -0.00065 -0.00096 -1.03623 D3 0.97087 0.00011 -0.00028 -0.00097 -0.00125 0.96962 D4 -1.07489 -0.00025 0.00019 -0.00065 -0.00046 -1.07536 D5 1.06222 0.00011 -0.00032 -0.00103 -0.00135 1.06088 D6 3.06837 0.00010 -0.00028 -0.00136 -0.00164 3.06673 D7 1.01253 -0.00023 0.00018 -0.00014 0.00005 1.01258 D8 -3.13353 0.00013 -0.00033 -0.00051 -0.00084 -3.13437 D9 -1.12739 0.00012 -0.00029 -0.00084 -0.00113 -1.12852 D10 -1.88496 0.00136 0.00000 0.00000 0.00000 -1.88496 D11 2.27282 0.00069 0.00088 0.00053 0.00141 2.27423 D12 0.25346 0.00070 0.00087 0.00051 0.00138 0.25484 D13 2.27365 0.00065 0.00090 -0.00012 0.00078 2.27443 D14 0.14825 -0.00002 0.00178 0.00041 0.00219 0.15044 D15 -1.87111 -0.00001 0.00177 0.00039 0.00216 -1.86895 D16 0.25371 0.00070 0.00087 0.00051 0.00139 0.25509 D17 -1.87170 0.00004 0.00175 0.00104 0.00280 -1.86890 D18 2.39213 0.00004 0.00175 0.00102 0.00276 2.39489 D19 3.11146 -0.00023 0.00014 0.00199 0.00212 3.11358 D20 -1.07397 -0.00024 0.00014 0.00164 0.00178 -1.07220 D21 1.01331 -0.00024 0.00013 0.00185 0.00199 1.01530 D22 -1.03438 0.00013 -0.00037 0.00135 0.00098 -1.03340 D23 1.06337 0.00012 -0.00037 0.00100 0.00064 1.06401 D24 -3.13253 0.00013 -0.00037 0.00121 0.00085 -3.13168 D25 0.97215 0.00013 -0.00034 0.00135 0.00101 0.97315 D26 3.06990 0.00012 -0.00034 0.00100 0.00066 3.07056 D27 -1.12600 0.00013 -0.00034 0.00121 0.00087 -1.12513 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003942 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-5.599426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646858 -0.533323 0.709181 2 6 0 0.567661 0.291195 0.266181 3 6 0 1.919882 -0.291648 0.750940 4 6 0 2.575966 0.533535 1.864204 5 1 0 3.514597 0.079485 2.203046 6 1 0 2.801793 1.549551 1.518417 7 1 0 1.915715 0.621624 2.736337 8 1 0 2.619500 -0.359992 -0.092143 9 1 0 1.771267 -1.322701 1.099104 10 1 0 0.562797 0.359009 -0.829399 11 1 0 0.461056 1.322595 0.628755 12 1 0 -1.586723 -0.077169 0.376628 13 1 0 -0.603732 -1.548510 0.296392 14 1 0 -0.690111 -0.623651 1.802062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533341 0.000000 3 C 2.578431 1.550226 0.000000 4 C 3.585926 2.577925 1.533209 0.000000 5 H 4.463729 3.532803 2.188485 1.096359 0.000000 6 H 4.109309 2.853577 2.181010 1.096747 1.771412 7 H 3.465551 2.833391 2.185379 1.097409 1.770519 8 H 3.367679 2.182312 1.097691 2.151181 2.502445 9 H 2.573420 2.178782 1.098350 2.162992 2.494797 10 H 2.150988 1.097688 2.182317 3.367315 4.241106 11 H 2.162955 1.098458 2.179194 2.573285 3.653468 12 H 1.096364 2.188438 3.533042 4.462491 5.420683 13 H 1.096750 2.181190 2.855686 4.111378 4.821444 14 H 1.097460 2.185832 2.833222 3.465574 4.281910 6 7 8 9 10 6 H 0.000000 7 H 1.769042 0.000000 8 H 2.504694 3.075578 0.000000 9 H 3.080201 2.545938 1.750822 0.000000 10 H 3.455826 3.822803 2.300116 2.829783 0.000000 11 H 2.514371 2.655051 2.830137 2.989227 1.750732 12 H 4.817570 4.280609 4.241703 3.653686 2.503036 13 H 4.763290 4.124370 3.457276 2.517132 2.503363 14 H 4.122700 3.035442 3.822441 2.653527 3.075709 11 12 13 14 11 H 0.000000 12 H 2.493252 0.000000 13 H 3.080176 1.771314 0.000000 14 H 2.547491 1.770429 1.769143 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6576394 3.8988027 3.7906746 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6107870224 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.37D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000007 -0.000212 0.000243 Rot= 1.000000 0.000050 0.000019 0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453118216 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109816 0.000856764 0.001307462 2 6 -0.000153811 -0.001536732 -0.001409879 3 6 0.001009743 0.001542760 -0.000986497 4 6 -0.000753082 -0.000860006 0.001092647 5 1 -0.000000603 0.000009548 0.000002515 6 1 -0.000000077 0.000006194 -0.000001829 7 1 -0.000000935 0.000006288 -0.000001270 8 1 -0.000007565 0.000001785 0.000000885 9 1 0.000006589 -0.000002819 0.000000528 10 1 0.000011065 -0.000006857 0.000003088 11 1 -0.000000300 -0.000006607 -0.000004909 12 1 -0.000004093 -0.000008178 -0.000003951 13 1 0.000003741 -0.000003184 0.000002428 14 1 -0.000000858 0.000001045 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542760 RMS 0.000571187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430775 RMS 0.000305585 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.95D-07 DEPred=-5.60D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.87D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00269 0.00294 0.01211 0.03789 0.04027 Eigenvalues --- 0.04201 0.04810 0.04818 0.04881 0.05058 Eigenvalues --- 0.07516 0.07631 0.10109 0.12228 0.12662 Eigenvalues --- 0.12811 0.13983 0.14229 0.15779 0.16427 Eigenvalues --- 0.21224 0.21526 0.28115 0.28914 0.30543 Eigenvalues --- 0.32930 0.33071 0.33303 0.33445 0.33481 Eigenvalues --- 0.33574 0.33834 0.33942 0.34415 0.34643 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.94347780D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06977 -0.06977 Iteration 1 RMS(Cart)= 0.00024178 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 0.00001 0.00001 0.00000 0.00001 2.89761 R2 2.07183 0.00000 0.00001 0.00000 0.00001 2.07183 R3 2.07256 0.00000 0.00000 0.00000 0.00000 2.07255 R4 2.07390 0.00000 -0.00001 0.00001 0.00000 2.07390 R5 2.92950 0.00000 -0.00002 0.00001 -0.00001 2.92949 R6 2.07433 0.00000 0.00000 -0.00001 -0.00001 2.07432 R7 2.07578 -0.00001 0.00000 -0.00001 -0.00001 2.07577 R8 2.89735 0.00001 0.00000 0.00002 0.00002 2.89737 R9 2.07434 0.00000 0.00000 -0.00001 -0.00001 2.07433 R10 2.07558 0.00000 -0.00001 0.00001 0.00001 2.07559 R11 2.07182 0.00000 0.00001 -0.00001 0.00000 2.07182 R12 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 R13 2.07380 0.00000 0.00000 0.00000 -0.00001 2.07380 A1 1.94728 0.00001 0.00000 0.00004 0.00003 1.94731 A2 1.93676 0.00000 0.00001 -0.00001 -0.00001 1.93676 A3 1.94248 0.00000 0.00001 -0.00002 0.00000 1.94247 A4 1.88038 0.00000 -0.00002 0.00001 -0.00001 1.88037 A5 1.87813 0.00000 -0.00001 0.00000 -0.00001 1.87812 A6 1.87567 0.00000 0.00002 -0.00002 -0.00001 1.87566 A7 1.98056 0.00002 0.00009 0.00002 0.00011 1.98067 A8 1.89449 0.00057 -0.00005 0.00006 0.00000 1.89449 A9 1.90993 -0.00058 0.00003 -0.00002 0.00001 1.90993 A10 1.91686 -0.00003 -0.00006 -0.00008 -0.00014 1.91671 A11 1.91183 0.00001 0.00000 0.00001 0.00002 1.91184 A12 1.84523 0.00000 -0.00001 0.00000 0.00000 1.84523 A13 1.98009 0.00003 0.00001 0.00012 0.00013 1.98022 A14 1.91685 -0.00003 -0.00003 -0.00012 -0.00015 1.91669 A15 1.91138 0.00002 0.00002 0.00003 0.00005 1.91143 A16 1.89490 0.00057 -0.00006 0.00004 -0.00003 1.89487 A17 1.91024 -0.00058 0.00006 -0.00003 0.00003 1.91027 A18 1.84549 0.00000 0.00001 -0.00005 -0.00004 1.84545 A19 1.94751 0.00000 0.00000 -0.00001 -0.00001 1.94750 A20 1.93668 0.00000 -0.00001 -0.00001 -0.00001 1.93666 A21 1.94206 0.00000 0.00002 0.00003 0.00005 1.94211 A22 1.88054 0.00000 -0.00002 -0.00002 -0.00003 1.88051 A23 1.87834 0.00000 0.00000 0.00001 0.00001 1.87835 A24 1.87558 0.00000 0.00000 -0.00001 0.00000 1.87557 D1 3.11072 -0.00026 -0.00001 0.00045 0.00045 3.11117 D2 -1.03623 0.00013 -0.00007 0.00041 0.00034 -1.03589 D3 0.96962 0.00013 -0.00009 0.00043 0.00035 0.96997 D4 -1.07536 -0.00026 -0.00003 0.00049 0.00046 -1.07490 D5 1.06088 0.00013 -0.00009 0.00044 0.00035 1.06123 D6 3.06673 0.00013 -0.00011 0.00047 0.00035 3.06708 D7 1.01258 -0.00026 0.00000 0.00044 0.00044 1.01302 D8 -3.13437 0.00013 -0.00006 0.00039 0.00034 -3.13404 D9 -1.12852 0.00013 -0.00008 0.00042 0.00034 -1.12818 D10 -1.88496 0.00143 0.00000 0.00000 0.00000 -1.88496 D11 2.27423 0.00070 0.00010 -0.00004 0.00006 2.27429 D12 0.25484 0.00071 0.00010 0.00007 0.00017 0.25501 D13 2.27443 0.00070 0.00005 -0.00003 0.00003 2.27446 D14 0.15044 -0.00003 0.00015 -0.00007 0.00008 0.15052 D15 -1.86895 -0.00002 0.00015 0.00004 0.00019 -1.86876 D16 0.25509 0.00071 0.00010 0.00000 0.00010 0.25519 D17 -1.86890 -0.00002 0.00020 -0.00004 0.00016 -1.86875 D18 2.39489 -0.00001 0.00019 0.00007 0.00026 2.39516 D19 3.11358 -0.00026 0.00015 -0.00001 0.00014 3.11372 D20 -1.07220 -0.00026 0.00012 -0.00004 0.00008 -1.07211 D21 1.01530 -0.00026 0.00014 -0.00004 0.00010 1.01540 D22 -1.03340 0.00013 0.00007 -0.00006 0.00001 -1.03339 D23 1.06401 0.00013 0.00004 -0.00009 -0.00004 1.06396 D24 -3.13168 0.00013 0.00006 -0.00009 -0.00003 -3.13171 D25 0.97315 0.00013 0.00007 -0.00011 -0.00004 0.97311 D26 3.07056 0.00013 0.00005 -0.00014 -0.00010 3.07047 D27 -1.12513 0.00013 0.00006 -0.00014 -0.00008 -1.12521 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.575643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5502 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5332 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5707 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9683 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2957 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.738 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6088 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4776 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.5461 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 109.4307 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 109.8278 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5397 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.724 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4508 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8272 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5139 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.5697 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 109.4489 -DE/DX = -0.0006 ! ! A18 A(8,3,9) 105.7389 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5842 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9634 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2719 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7472 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6208 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4626 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.2312 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -59.3717 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 55.5551 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -61.6134 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 60.7837 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 175.7105 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 58.0166 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -179.5863 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -64.6596 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -108.0001 -DE/DX = 0.0014 ! ! D11 D(1,2,3,8) 130.3039 -DE/DX = 0.0007 ! ! D12 D(1,2,3,9) 14.6014 -DE/DX = 0.0007 ! ! D13 D(10,2,3,4) 130.3154 -DE/DX = 0.0007 ! ! D14 D(10,2,3,8) 8.6194 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -107.0831 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 14.6158 -DE/DX = 0.0007 ! ! D17 D(11,2,3,8) -107.0802 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 137.2173 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.3949 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -61.4323 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.1722 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -59.2096 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 60.9632 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -179.4323 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 55.7574 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 175.9303 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -64.4652 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934627 RMS(Int)= 0.00636812 Iteration 2 RMS(Cart)= 0.00005604 RMS(Int)= 0.00636803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636803 Iteration 1 RMS(Cart)= 0.00615707 RMS(Int)= 0.00418592 Iteration 2 RMS(Cart)= 0.00405359 RMS(Int)= 0.00463324 Iteration 3 RMS(Cart)= 0.00266736 RMS(Int)= 0.00532545 Iteration 4 RMS(Cart)= 0.00175460 RMS(Int)= 0.00589495 Iteration 5 RMS(Cart)= 0.00115394 RMS(Int)= 0.00630510 Iteration 6 RMS(Cart)= 0.00075880 RMS(Int)= 0.00658718 Iteration 7 RMS(Cart)= 0.00049892 RMS(Int)= 0.00677729 Iteration 8 RMS(Cart)= 0.00032803 RMS(Int)= 0.00690411 Iteration 9 RMS(Cart)= 0.00021566 RMS(Int)= 0.00698824 Iteration 10 RMS(Cart)= 0.00014178 RMS(Int)= 0.00704385 Iteration 11 RMS(Cart)= 0.00009321 RMS(Int)= 0.00708054 Iteration 12 RMS(Cart)= 0.00006128 RMS(Int)= 0.00710472 Iteration 13 RMS(Cart)= 0.00004028 RMS(Int)= 0.00712064 Iteration 14 RMS(Cart)= 0.00002648 RMS(Int)= 0.00713111 Iteration 15 RMS(Cart)= 0.00001741 RMS(Int)= 0.00713801 Iteration 16 RMS(Cart)= 0.00001145 RMS(Int)= 0.00714254 Iteration 17 RMS(Cart)= 0.00000752 RMS(Int)= 0.00714552 Iteration 18 RMS(Cart)= 0.00000495 RMS(Int)= 0.00714748 Iteration 19 RMS(Cart)= 0.00000325 RMS(Int)= 0.00714876 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00714961 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715017 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637060 -0.523801 0.724629 2 6 0 0.573362 0.284830 0.242639 3 6 0 1.930409 -0.285241 0.729098 4 6 0 2.558585 0.523986 1.869919 5 1 0 3.495542 0.072285 2.216448 6 1 0 2.780486 1.548770 1.548199 7 1 0 1.882220 0.588534 2.731746 8 1 0 2.629687 -0.350170 -0.114532 9 1 0 1.791236 -1.316429 1.080773 10 1 0 0.569091 0.349327 -0.853138 11 1 0 0.457223 1.316301 0.602060 12 1 0 -1.580516 -0.070174 0.398836 13 1 0 -0.606014 -1.547875 0.333189 14 1 0 -0.661441 -0.590342 1.819837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533401 0.000000 3 C 2.578532 1.550226 0.000000 4 C 3.552702 2.578050 1.533273 0.000000 5 H 4.433874 3.532737 2.188533 1.096360 0.000000 6 H 4.080862 2.858921 2.181090 1.096780 1.771403 7 H 3.407723 2.828604 2.185499 1.097444 1.770552 8 H 3.377273 2.181574 1.097687 2.169619 2.522229 9 H 2.579093 2.179384 1.098360 2.144459 2.474459 10 H 2.169448 1.097682 2.181590 3.376926 4.250085 11 H 2.144400 1.098455 2.179760 2.578943 3.658580 12 H 1.096370 2.188519 3.532976 4.432749 5.393549 13 H 1.096776 2.181268 2.860844 4.082748 4.795242 14 H 1.097498 2.185913 2.828513 3.407756 4.228107 6 7 8 9 10 6 H 0.000000 7 H 1.769101 0.000000 8 H 2.528515 3.088878 0.000000 9 H 3.066997 2.522474 1.750831 0.000000 10 H 3.477837 3.825300 2.298018 2.829911 0.000000 11 H 2.519280 2.663799 2.830234 2.989987 1.750758 12 H 4.791696 4.226926 4.250617 3.658811 2.522743 13 H 4.746982 4.063081 3.479182 2.521756 2.527373 14 H 4.061582 2.948142 3.825047 2.662526 3.089010 11 12 13 14 11 H 0.000000 12 H 2.473053 0.000000 13 H 3.066963 1.771317 0.000000 14 H 2.523822 1.770456 1.769199 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2647428 3.9572612 3.8120020 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7082381349 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002395 0.001021 -0.006722 Rot= 1.000000 -0.000073 -0.000002 0.000184 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453169911 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084153 -0.000807939 -0.001129626 2 6 -0.000200772 0.000495814 0.001763858 3 6 -0.000968812 -0.000486097 0.001466839 4 6 0.000644701 0.000799341 -0.000937406 5 1 -0.000013692 -0.000002393 0.000017084 6 1 0.000157275 0.000226629 0.000320788 7 1 -0.000160814 -0.000229267 -0.000331223 8 1 0.001047528 0.001256267 0.001231824 9 1 -0.000774138 -0.000927699 -0.001785851 10 1 -0.001587031 -0.001262678 0.000285008 11 1 0.001743050 0.000916041 -0.000886980 12 1 0.000005654 0.000005001 0.000014195 13 1 -0.000317802 -0.000223176 0.000145490 14 1 0.000340699 0.000240156 -0.000174001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785851 RMS 0.000831484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467200 RMS 0.000599774 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00269 0.00294 0.01209 0.03786 0.04024 Eigenvalues --- 0.04194 0.04810 0.04818 0.04881 0.05055 Eigenvalues --- 0.07507 0.07632 0.10113 0.12225 0.12662 Eigenvalues --- 0.12809 0.13979 0.14234 0.15778 0.16422 Eigenvalues --- 0.21197 0.21550 0.28113 0.28920 0.30528 Eigenvalues --- 0.32930 0.33073 0.33305 0.33445 0.33480 Eigenvalues --- 0.33574 0.33834 0.33943 0.34410 0.34643 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.73281299D-04 EMin= 2.69105811D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01731358 RMS(Int)= 0.00028967 Iteration 2 RMS(Cart)= 0.00028849 RMS(Int)= 0.00008476 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008476 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89771 -0.00003 0.00000 0.00001 0.00001 2.89772 R2 2.07184 -0.00001 0.00000 -0.00007 -0.00007 2.07177 R3 2.07261 0.00014 0.00000 -0.00013 -0.00013 2.07248 R4 2.07397 -0.00019 0.00000 0.00003 0.00003 2.07400 R5 2.92950 -0.00029 0.00000 -0.00160 -0.00160 2.92790 R6 2.07432 -0.00035 0.00000 0.00005 0.00005 2.07436 R7 2.07578 0.00039 0.00000 -0.00013 -0.00013 2.07565 R8 2.89747 -0.00002 0.00000 0.00018 0.00018 2.89765 R9 2.07433 -0.00035 0.00000 0.00006 0.00006 2.07439 R10 2.07560 0.00040 0.00000 0.00021 0.00021 2.07581 R11 2.07182 0.00000 0.00000 -0.00013 -0.00013 2.07169 R12 2.07261 0.00015 0.00000 -0.00003 -0.00003 2.07258 R13 2.07387 -0.00018 0.00000 0.00000 0.00000 2.07387 A1 1.94731 0.00001 0.00000 0.00049 0.00049 1.94780 A2 1.93677 0.00069 0.00000 -0.00102 -0.00102 1.93575 A3 1.94248 -0.00072 0.00000 0.00074 0.00074 1.94322 A4 1.88035 -0.00022 0.00000 0.00034 0.00034 1.88069 A5 1.87812 0.00023 0.00000 -0.00046 -0.00046 1.87766 A6 1.87567 0.00001 0.00000 -0.00011 -0.00011 1.87556 A7 1.98062 -0.00005 0.00000 0.00001 -0.00016 1.98046 A8 1.91952 -0.00137 0.00000 -0.02576 -0.02575 1.89377 A9 1.88481 0.00147 0.00000 0.02710 0.02713 1.91194 A10 1.91587 0.00107 0.00000 -0.00085 -0.00105 1.91482 A11 1.91260 -0.00109 0.00000 -0.00056 -0.00074 1.91186 A12 1.84528 -0.00002 0.00000 0.00063 0.00083 1.84612 A13 1.98018 -0.00006 0.00000 0.00090 0.00072 1.98089 A14 1.91585 0.00108 0.00000 -0.00117 -0.00136 1.91449 A15 1.91219 -0.00108 0.00000 -0.00012 -0.00032 1.91187 A16 1.91990 -0.00137 0.00000 -0.02598 -0.02596 1.89395 A17 1.88513 0.00146 0.00000 0.02698 0.02699 1.91213 A18 1.84550 -0.00003 0.00000 -0.00014 0.00006 1.84557 A19 1.94750 0.00001 0.00000 -0.00007 -0.00007 1.94743 A20 1.93668 0.00070 0.00000 -0.00099 -0.00099 1.93569 A21 1.94211 -0.00070 0.00000 0.00144 0.00144 1.94355 A22 1.88049 -0.00022 0.00000 -0.00001 -0.00001 1.88048 A23 1.87834 0.00022 0.00000 -0.00035 -0.00035 1.87799 A24 1.87558 0.00000 0.00000 -0.00004 -0.00004 1.87554 D1 3.09957 -0.00036 0.00000 0.01277 0.01277 3.11234 D2 -1.03001 -0.00004 0.00000 -0.00792 -0.00780 -1.03781 D3 0.97568 0.00002 0.00000 -0.00579 -0.00591 0.96977 D4 -1.08653 -0.00016 0.00000 0.01284 0.01284 -1.07369 D5 1.06708 0.00016 0.00000 -0.00785 -0.00773 1.05935 D6 3.07277 0.00022 0.00000 -0.00573 -0.00584 3.06693 D7 1.00142 -0.00017 0.00000 0.01251 0.01251 1.01393 D8 -3.12816 0.00015 0.00000 -0.00817 -0.00806 -3.13621 D9 -1.12246 0.00021 0.00000 -0.00605 -0.00617 -1.12863 D10 -1.82213 -0.00087 0.00000 0.00000 0.00001 -1.82212 D11 2.30529 0.00015 0.00000 0.03416 0.03418 2.33947 D12 0.28599 0.00018 0.00000 0.03507 0.03505 0.32104 D13 2.30545 0.00015 0.00000 0.03428 0.03430 2.33975 D14 0.14968 0.00117 0.00000 0.06845 0.06847 0.21815 D15 -1.86961 0.00120 0.00000 0.06935 0.06934 -1.80027 D16 0.28617 0.00019 0.00000 0.03433 0.03431 0.32049 D17 -1.86960 0.00121 0.00000 0.06849 0.06849 -1.80111 D18 2.39429 0.00124 0.00000 0.06939 0.06936 2.46365 D19 3.10212 -0.00036 0.00000 0.00883 0.00884 3.11096 D20 -1.08373 -0.00017 0.00000 0.00810 0.00810 -1.07563 D21 1.00381 -0.00017 0.00000 0.00834 0.00835 1.01215 D22 -1.02751 -0.00004 0.00000 -0.01179 -0.01168 -1.03919 D23 1.06982 0.00016 0.00000 -0.01252 -0.01241 1.05741 D24 -3.12583 0.00015 0.00000 -0.01228 -0.01217 -3.13800 D25 0.97882 0.00002 0.00000 -0.01076 -0.01088 0.96794 D26 3.07615 0.00021 0.00000 -0.01150 -0.01161 3.06454 D27 -1.11950 0.00021 0.00000 -0.01125 -0.01137 -1.13087 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.060594 0.001800 NO RMS Displacement 0.017301 0.001200 NO Predicted change in Energy=-2.432912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639370 -0.520599 0.728458 2 6 0 0.572315 0.286562 0.247164 3 6 0 1.927619 -0.286026 0.732821 4 6 0 2.558062 0.520342 1.874546 5 1 0 3.498651 0.071011 2.214038 6 1 0 2.774155 1.547214 1.555604 7 1 0 1.886659 0.578943 2.740667 8 1 0 2.636917 -0.318105 -0.104348 9 1 0 1.793366 -1.329153 1.049848 10 1 0 0.555877 0.318928 -0.849942 11 1 0 0.474229 1.329287 0.578159 12 1 0 -1.581951 -0.072668 0.392540 13 1 0 -0.602288 -1.547845 0.346144 14 1 0 -0.671430 -0.577891 1.824007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533406 0.000000 3 C 2.577689 1.549378 0.000000 4 C 3.552555 2.578026 1.533370 0.000000 5 H 4.436233 3.532492 2.188520 1.096293 0.000000 6 H 4.075803 2.854707 2.180450 1.096762 1.771328 7 H 3.411569 2.833822 2.186617 1.097444 1.770268 8 H 3.386536 2.179854 1.097718 2.150635 2.503779 9 H 2.583652 2.178486 1.098473 2.164605 2.494753 10 H 2.150528 1.097706 2.180088 3.387056 4.255508 11 H 2.164434 1.098387 2.178417 2.584061 3.661487 12 H 1.096331 2.188845 3.532477 4.437084 5.399168 13 H 1.096710 2.180490 2.853443 4.074459 4.788258 14 H 1.097514 2.186462 2.833890 3.411494 4.238251 6 7 8 9 10 6 H 0.000000 7 H 1.769060 0.000000 8 H 2.500737 3.075987 0.000000 9 H 3.080782 2.551157 1.750989 0.000000 10 H 3.495152 3.838107 2.300532 2.802990 0.000000 11 H 2.508495 2.689687 2.803023 3.004982 1.751275 12 H 4.790865 4.239051 4.255113 3.661089 2.503481 13 H 4.737356 4.056084 3.493945 2.506428 2.501362 14 H 4.057113 2.953363 3.838125 2.690528 3.075804 11 12 13 14 11 H 0.000000 12 H 2.495558 0.000000 13 H 3.080683 1.771451 0.000000 14 H 2.549902 1.770140 1.769087 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2763129 3.9563566 3.8108507 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7054972176 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.43D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001930 0.002598 0.004735 Rot= 1.000000 -0.000228 -0.000022 0.000402 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453414527 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034702 0.001016534 0.001608483 2 6 -0.000132698 -0.001935702 -0.001507037 3 6 0.001154137 0.001805513 -0.001122343 4 6 -0.000974658 -0.000969723 0.001144372 5 1 0.000008402 -0.000024335 0.000011685 6 1 -0.000009202 -0.000011463 0.000020632 7 1 -0.000014735 -0.000021522 -0.000001819 8 1 0.000111964 0.000058062 0.000036581 9 1 -0.000052264 0.000032955 -0.000047695 10 1 -0.000075672 -0.000041803 -0.000028464 11 1 0.000029006 0.000068392 -0.000051556 12 1 0.000018356 0.000030278 -0.000012964 13 1 -0.000029992 0.000002095 -0.000026092 14 1 0.000002058 -0.000009281 -0.000023786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935702 RMS 0.000668234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703010 RMS 0.000366338 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-04 DEPred=-2.43D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.0363D+00 5.0534D-01 Trust test= 1.01D+00 RLast= 1.68D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00294 0.01233 0.03789 0.04027 Eigenvalues --- 0.04203 0.04809 0.04817 0.04881 0.05058 Eigenvalues --- 0.07516 0.07629 0.09910 0.12228 0.12663 Eigenvalues --- 0.12811 0.13985 0.14229 0.15688 0.16429 Eigenvalues --- 0.21225 0.21543 0.28108 0.28913 0.30554 Eigenvalues --- 0.32927 0.33087 0.33305 0.33442 0.33482 Eigenvalues --- 0.33574 0.33832 0.33942 0.34414 0.34640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09734828D-06 EMin= 2.69234224D-03 Quartic linear search produced a step of 0.03503. Iteration 1 RMS(Cart)= 0.00193399 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 -0.00003 0.00000 0.00000 0.00000 2.89772 R2 2.07177 0.00000 0.00000 0.00003 0.00003 2.07179 R3 2.07248 0.00000 0.00000 -0.00001 -0.00002 2.07246 R4 2.07400 -0.00002 0.00000 -0.00006 -0.00006 2.07394 R5 2.92790 -0.00011 -0.00006 -0.00035 -0.00041 2.92749 R6 2.07436 0.00003 0.00000 0.00014 0.00014 2.07450 R7 2.07565 0.00005 0.00000 0.00009 0.00009 2.07574 R8 2.89765 -0.00008 0.00001 -0.00012 -0.00012 2.89753 R9 2.07439 0.00004 0.00000 0.00014 0.00015 2.07453 R10 2.07581 -0.00004 0.00001 -0.00019 -0.00018 2.07563 R11 2.07169 0.00002 0.00000 0.00009 0.00009 2.07178 R12 2.07258 -0.00002 0.00000 -0.00008 -0.00008 2.07250 R13 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 A1 1.94780 -0.00007 0.00002 -0.00053 -0.00052 1.94728 A2 1.93575 0.00003 -0.00004 0.00009 0.00005 1.93581 A3 1.94322 0.00002 0.00003 0.00032 0.00035 1.94356 A4 1.88069 0.00000 0.00001 -0.00011 -0.00010 1.88059 A5 1.87766 0.00002 -0.00002 0.00004 0.00002 1.87768 A6 1.87556 0.00000 0.00000 0.00021 0.00021 1.87577 A7 1.98046 -0.00004 -0.00001 -0.00013 -0.00014 1.98032 A8 1.89377 0.00064 -0.00090 -0.00029 -0.00119 1.89258 A9 1.91194 -0.00064 0.00095 -0.00005 0.00090 1.91284 A10 1.91482 0.00005 -0.00004 0.00046 0.00041 1.91523 A11 1.91186 0.00001 -0.00003 0.00017 0.00014 1.91199 A12 1.84612 -0.00002 0.00003 -0.00017 -0.00014 1.84598 A13 1.98089 -0.00016 0.00003 -0.00099 -0.00097 1.97992 A14 1.91449 0.00011 -0.00005 0.00080 0.00075 1.91524 A15 1.91187 0.00001 -0.00001 -0.00012 -0.00014 1.91173 A16 1.89395 0.00066 -0.00091 -0.00010 -0.00100 1.89294 A17 1.91213 -0.00059 0.00095 0.00004 0.00098 1.91311 A18 1.84557 -0.00001 0.00000 0.00046 0.00047 1.84604 A19 1.94743 -0.00002 0.00000 0.00006 0.00006 1.94749 A20 1.93569 0.00003 -0.00003 0.00007 0.00004 1.93572 A21 1.94355 -0.00004 0.00005 -0.00021 -0.00016 1.94339 A22 1.88048 0.00001 0.00000 0.00009 0.00009 1.88056 A23 1.87799 0.00001 -0.00001 -0.00012 -0.00013 1.87786 A24 1.87554 0.00001 0.00000 0.00011 0.00011 1.87566 D1 3.11234 -0.00034 0.00045 -0.00439 -0.00395 3.10839 D2 -1.03781 0.00016 -0.00027 -0.00410 -0.00437 -1.04218 D3 0.96977 0.00015 -0.00021 -0.00449 -0.00470 0.96508 D4 -1.07369 -0.00036 0.00045 -0.00483 -0.00438 -1.07807 D5 1.05935 0.00015 -0.00027 -0.00454 -0.00480 1.05455 D6 3.06693 0.00013 -0.00020 -0.00493 -0.00513 3.06180 D7 1.01393 -0.00033 0.00044 -0.00430 -0.00386 1.01008 D8 -3.13621 0.00017 -0.00028 -0.00400 -0.00428 -3.14049 D9 -1.12863 0.00016 -0.00022 -0.00439 -0.00461 -1.13324 D10 -1.82212 0.00170 0.00000 0.00000 0.00000 -1.82212 D11 2.33947 0.00089 0.00120 0.00021 0.00141 2.34088 D12 0.32104 0.00084 0.00123 -0.00073 0.00049 0.32154 D13 2.33975 0.00087 0.00120 0.00012 0.00132 2.34107 D14 0.21815 0.00005 0.00240 0.00033 0.00273 0.22089 D15 -1.80027 0.00000 0.00243 -0.00061 0.00182 -1.79845 D16 0.32049 0.00085 0.00120 -0.00003 0.00117 0.32166 D17 -1.80111 0.00004 0.00240 0.00018 0.00258 -1.79853 D18 2.46365 -0.00001 0.00243 -0.00076 0.00167 2.46532 D19 3.11096 -0.00036 0.00031 0.00004 0.00035 3.11131 D20 -1.07563 -0.00034 0.00028 0.00024 0.00053 -1.07510 D21 1.01215 -0.00034 0.00029 0.00030 0.00059 1.01274 D22 -1.03919 0.00015 -0.00041 0.00034 -0.00006 -1.03925 D23 1.05741 0.00016 -0.00043 0.00054 0.00011 1.05752 D24 -3.13800 0.00017 -0.00043 0.00060 0.00017 -3.13783 D25 0.96794 0.00018 -0.00038 0.00086 0.00048 0.96841 D26 3.06454 0.00019 -0.00041 0.00106 0.00065 3.06519 D27 -1.13087 0.00020 -0.00040 0.00111 0.00071 -1.13016 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006400 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-8.246246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638964 -0.520551 0.728812 2 6 0 0.572869 0.286202 0.247206 3 6 0 1.927789 -0.286629 0.732967 4 6 0 2.557318 0.520747 1.874401 5 1 0 3.498081 0.072184 2.214569 6 1 0 2.772787 1.547573 1.555029 7 1 0 1.885532 0.579184 2.740245 8 1 0 2.638157 -0.318148 -0.103416 9 1 0 1.793152 -1.329681 1.049743 10 1 0 0.555508 0.317185 -0.849998 11 1 0 0.475520 1.329478 0.576833 12 1 0 -1.581329 -0.069875 0.395926 13 1 0 -0.604485 -1.546636 0.343178 14 1 0 -0.669126 -0.581032 1.824210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533407 0.000000 3 C 2.577393 1.549163 0.000000 4 C 3.551463 2.576977 1.533308 0.000000 5 H 4.435532 3.531739 2.188540 1.096338 0.000000 6 H 4.074287 2.853260 2.180391 1.096721 1.771388 7 H 3.410038 2.832696 2.186455 1.097450 1.770226 8 H 3.387196 2.180273 1.097795 2.149893 2.502974 9 H 2.583191 2.178127 1.098377 2.165201 2.495762 10 H 2.149700 1.097779 2.180258 3.386891 4.255623 11 H 2.165128 1.098433 2.178362 2.582946 3.660442 12 H 1.096346 2.188488 3.531924 4.434312 5.397040 13 H 1.096700 2.180521 2.855164 4.076238 4.791005 14 H 1.097481 2.186685 2.832217 3.409747 4.236117 6 7 8 9 10 6 H 0.000000 7 H 1.769106 0.000000 8 H 2.499896 3.075396 0.000000 9 H 3.081167 2.551490 1.751288 0.000000 10 H 3.494901 3.837636 2.301839 2.802311 0.000000 11 H 2.506365 2.689131 2.802572 3.005150 1.751280 12 H 4.787273 4.235119 4.256177 3.660835 2.503641 13 H 4.738004 4.057736 3.496192 2.508977 2.498616 14 H 4.055883 2.951525 3.837053 2.687581 3.075372 11 12 13 14 11 H 0.000000 12 H 2.494303 0.000000 13 H 3.081077 1.771392 0.000000 14 H 2.552687 1.770138 1.769188 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2719069 3.9582454 3.8126290 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7171553613 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.43D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000201 -0.000446 -0.000001 Rot= 1.000000 0.000086 0.000027 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453415367 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099046 0.001123954 0.001621329 2 6 -0.000211383 -0.002008185 -0.001727219 3 6 0.001275299 0.001999228 -0.001197975 4 6 -0.000947426 -0.001111090 0.001301059 5 1 -0.000004551 -0.000004255 0.000005795 6 1 -0.000009474 -0.000003731 0.000002085 7 1 -0.000006160 0.000005579 0.000009734 8 1 0.000001417 -0.000000151 -0.000000116 9 1 0.000004420 0.000000308 0.000004446 10 1 0.000001277 0.000003338 -0.000004524 11 1 -0.000008565 0.000003049 -0.000010212 12 1 0.000000980 -0.000004203 -0.000002726 13 1 0.000003026 -0.000001651 -0.000000436 14 1 0.000000185 -0.000002191 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008185 RMS 0.000721218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799836 RMS 0.000384412 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.40D-07 DEPred=-8.25D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.46D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00294 0.01233 0.03784 0.04031 Eigenvalues --- 0.04189 0.04805 0.04821 0.04892 0.05051 Eigenvalues --- 0.07501 0.07609 0.10026 0.12225 0.12663 Eigenvalues --- 0.12813 0.13966 0.14291 0.15803 0.16442 Eigenvalues --- 0.21134 0.21380 0.28048 0.28914 0.30266 Eigenvalues --- 0.32927 0.33082 0.33293 0.33436 0.33481 Eigenvalues --- 0.33573 0.33839 0.33930 0.34410 0.34642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.02728271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01846 -0.01846 Iteration 1 RMS(Cart)= 0.00014662 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 0.00000 0.00000 0.00000 0.00000 2.89771 R2 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R3 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246 R4 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 R5 2.92749 -0.00001 -0.00001 -0.00003 -0.00003 2.92746 R6 2.07450 0.00000 0.00000 0.00001 0.00002 2.07452 R7 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 R8 2.89753 -0.00001 0.00000 -0.00002 -0.00002 2.89752 R9 2.07453 0.00000 0.00000 0.00000 0.00001 2.07454 R10 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R11 2.07178 0.00000 0.00000 0.00000 0.00001 2.07179 R12 2.07250 -0.00001 0.00000 -0.00002 -0.00003 2.07248 R13 2.07388 0.00001 0.00000 0.00003 0.00003 2.07391 A1 1.94728 0.00000 -0.00001 0.00005 0.00004 1.94732 A2 1.93581 0.00000 0.00000 -0.00002 -0.00002 1.93578 A3 1.94356 0.00000 0.00001 -0.00001 -0.00001 1.94355 A4 1.88059 0.00000 0.00000 0.00000 0.00000 1.88059 A5 1.87768 0.00000 0.00000 0.00001 0.00001 1.87768 A6 1.87577 0.00000 0.00000 -0.00002 -0.00001 1.87576 A7 1.98032 -0.00001 0.00000 -0.00010 -0.00010 1.98022 A8 1.89258 0.00073 -0.00002 0.00004 0.00002 1.89260 A9 1.91284 -0.00072 0.00002 -0.00001 0.00001 1.91285 A10 1.91523 -0.00002 0.00001 0.00003 0.00004 1.91527 A11 1.91199 0.00004 0.00000 0.00011 0.00011 1.91210 A12 1.84598 -0.00001 0.00000 -0.00007 -0.00007 1.84591 A13 1.97992 -0.00001 -0.00002 -0.00005 -0.00007 1.97985 A14 1.91524 -0.00002 0.00001 0.00000 0.00002 1.91525 A15 1.91173 0.00003 0.00000 0.00004 0.00004 1.91177 A16 1.89294 0.00072 -0.00002 0.00004 0.00002 1.89297 A17 1.91311 -0.00072 0.00002 -0.00002 0.00000 1.91311 A18 1.84604 -0.00001 0.00001 0.00000 0.00000 1.84604 A19 1.94749 -0.00001 0.00000 -0.00002 -0.00001 1.94747 A20 1.93572 0.00000 0.00000 0.00000 0.00000 1.93572 A21 1.94339 0.00001 0.00000 0.00001 0.00000 1.94340 A22 1.88056 0.00001 0.00000 0.00008 0.00008 1.88065 A23 1.87786 0.00000 0.00000 -0.00004 -0.00004 1.87782 A24 1.87566 0.00000 0.00000 -0.00003 -0.00003 1.87563 D1 3.10839 -0.00033 -0.00007 -0.00002 -0.00009 3.10830 D2 -1.04218 0.00016 -0.00008 -0.00002 -0.00010 -1.04228 D3 0.96508 0.00017 -0.00009 -0.00008 -0.00017 0.96491 D4 -1.07807 -0.00033 -0.00008 0.00000 -0.00008 -1.07815 D5 1.05455 0.00016 -0.00009 0.00000 -0.00009 1.05446 D6 3.06180 0.00017 -0.00009 -0.00006 -0.00016 3.06164 D7 1.01008 -0.00033 -0.00007 -0.00005 -0.00012 1.00996 D8 -3.14049 0.00016 -0.00008 -0.00005 -0.00013 -3.14062 D9 -1.13324 0.00017 -0.00009 -0.00011 -0.00020 -1.13344 D10 -1.82212 0.00180 0.00000 0.00000 0.00000 -1.82212 D11 2.34088 0.00089 0.00003 -0.00002 0.00001 2.34089 D12 0.32154 0.00089 0.00001 -0.00003 -0.00003 0.32151 D13 2.34107 0.00089 0.00002 0.00000 0.00002 2.34109 D14 0.22089 -0.00003 0.00005 -0.00002 0.00003 0.22092 D15 -1.79845 -0.00003 0.00003 -0.00004 0.00000 -1.79846 D16 0.32166 0.00089 0.00002 0.00000 0.00002 0.32168 D17 -1.79853 -0.00002 0.00005 -0.00001 0.00003 -1.79849 D18 2.46532 -0.00002 0.00003 -0.00003 0.00000 2.46532 D19 3.11131 -0.00033 0.00001 -0.00028 -0.00028 3.11104 D20 -1.07510 -0.00033 0.00001 -0.00019 -0.00018 -1.07528 D21 1.01274 -0.00033 0.00001 -0.00023 -0.00022 1.01252 D22 -1.03925 0.00016 0.00000 -0.00029 -0.00029 -1.03954 D23 1.05752 0.00016 0.00000 -0.00020 -0.00019 1.05733 D24 -3.13783 0.00016 0.00000 -0.00023 -0.00023 -3.13805 D25 0.96841 0.00017 0.00001 -0.00028 -0.00027 0.96814 D26 3.06519 0.00017 0.00001 -0.00019 -0.00018 3.06501 D27 -1.13016 0.00017 0.00001 -0.00022 -0.00021 -1.13037 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-5.851354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5492 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5712 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9135 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.358 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7497 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5829 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4737 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.464 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.437 -DE/DX = 0.0007 ! ! A9 A(1,2,11) 109.5974 -DE/DX = -0.0007 ! ! A10 A(3,2,10) 109.7348 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5492 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7669 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4413 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.7351 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5341 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.4577 -DE/DX = 0.0007 ! ! A17 A(4,3,9) 109.6131 -DE/DX = -0.0007 ! ! A18 A(8,3,9) 105.7703 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5828 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9088 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3483 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7484 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5934 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4672 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.0977 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -59.7123 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.2948 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.769 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 60.421 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.428 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 57.8731 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -179.9369 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.9299 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -104.3999 -DE/DX = 0.0018 ! ! D11 D(1,2,3,8) 134.1224 -DE/DX = 0.0009 ! ! D12 D(1,2,3,9) 18.4228 -DE/DX = 0.0009 ! ! D13 D(10,2,3,4) 134.1336 -DE/DX = 0.0009 ! ! D14 D(10,2,3,8) 12.6559 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -103.0437 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 18.4297 -DE/DX = 0.0009 ! ! D17 D(11,2,3,8) -103.0481 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 141.2524 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.265 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -61.5987 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.0257 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -59.5449 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.5914 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -179.7842 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.4859 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.6222 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.7534 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00936023 RMS(Int)= 0.00636795 Iteration 2 RMS(Cart)= 0.00005518 RMS(Int)= 0.00636786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636786 Iteration 1 RMS(Cart)= 0.00616675 RMS(Int)= 0.00418626 Iteration 2 RMS(Cart)= 0.00406021 RMS(Int)= 0.00463356 Iteration 3 RMS(Cart)= 0.00267187 RMS(Int)= 0.00532583 Iteration 4 RMS(Cart)= 0.00175767 RMS(Int)= 0.00589544 Iteration 5 RMS(Cart)= 0.00115602 RMS(Int)= 0.00630571 Iteration 6 RMS(Cart)= 0.00076021 RMS(Int)= 0.00658789 Iteration 7 RMS(Cart)= 0.00049988 RMS(Int)= 0.00677808 Iteration 8 RMS(Cart)= 0.00032867 RMS(Int)= 0.00690496 Iteration 9 RMS(Cart)= 0.00021610 RMS(Int)= 0.00698913 Iteration 10 RMS(Cart)= 0.00014208 RMS(Int)= 0.00704477 Iteration 11 RMS(Cart)= 0.00009341 RMS(Int)= 0.00708149 Iteration 12 RMS(Cart)= 0.00006141 RMS(Int)= 0.00710569 Iteration 13 RMS(Cart)= 0.00004038 RMS(Int)= 0.00712162 Iteration 14 RMS(Cart)= 0.00002654 RMS(Int)= 0.00713210 Iteration 15 RMS(Cart)= 0.00001745 RMS(Int)= 0.00713900 Iteration 16 RMS(Cart)= 0.00001147 RMS(Int)= 0.00714353 Iteration 17 RMS(Cart)= 0.00000754 RMS(Int)= 0.00714652 Iteration 18 RMS(Cart)= 0.00000496 RMS(Int)= 0.00714848 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00714977 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00715061 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715117 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628542 -0.510642 0.744192 2 6 0 0.578364 0.279534 0.224108 3 6 0 1.938217 -0.279925 0.711628 4 6 0 2.539529 0.510835 1.879656 5 1 0 3.478550 0.064657 2.227701 6 1 0 2.750359 1.545792 1.584290 7 1 0 1.852042 0.545758 2.734441 8 1 0 2.648097 -0.307917 -0.125299 9 1 0 1.813467 -1.323019 1.032304 10 1 0 0.561693 0.307000 -0.873209 11 1 0 0.470847 1.322867 0.550399 12 1 0 -1.574560 -0.062474 0.418349 13 1 0 -0.605674 -1.544922 0.380113 14 1 0 -0.639580 -0.547544 1.841034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533456 0.000000 3 C 2.577313 1.549151 0.000000 4 C 3.517011 2.576917 1.533351 0.000000 5 H 4.404540 3.531520 2.188571 1.096344 0.000000 6 H 4.043719 2.858507 2.180448 1.096735 1.771440 7 H 3.351175 2.827526 2.186539 1.097504 1.770246 8 H 3.396098 2.179674 1.097798 2.168406 2.522910 9 H 2.589666 2.178723 1.098381 2.146669 2.475302 10 H 2.168221 1.097787 2.179681 3.395828 4.264086 11 H 2.146618 1.098440 2.179015 2.589548 3.666430 12 H 1.096347 2.188557 3.531699 4.403388 5.368783 13 H 1.096727 2.180578 2.860332 4.045622 4.762899 14 H 1.097519 2.186755 2.827050 3.350878 4.181303 6 7 8 9 10 6 H 0.000000 7 H 1.769149 0.000000 8 H 2.523765 3.088783 0.000000 9 H 3.067985 2.528060 1.751309 0.000000 10 H 3.516272 3.838899 2.300125 2.802656 0.000000 11 H 2.512926 2.698450 2.802935 3.005923 1.751257 12 H 4.759292 4.180410 4.264578 3.666693 2.523531 13 H 4.718634 3.994267 3.517478 2.515320 2.522533 14 H 3.992450 2.863855 3.838321 2.696821 3.088757 11 12 13 14 11 H 0.000000 12 H 2.473923 0.000000 13 H 3.067915 1.771398 0.000000 14 H 2.529273 1.770174 1.769238 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8921248 4.0201330 3.8349280 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8222795171 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.46D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002370 0.001090 -0.006606 Rot= 1.000000 -0.000075 -0.000002 0.000198 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453531958 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077800 -0.000601231 -0.000789005 2 6 -0.000217680 0.000099977 0.001389463 3 6 -0.000731818 -0.000097037 0.001194136 4 6 0.000437081 0.000602756 -0.000673943 5 1 -0.000016801 -0.000004559 0.000012844 6 1 0.000150764 0.000223806 0.000325890 7 1 -0.000133819 -0.000227318 -0.000332075 8 1 0.001002571 0.001240961 0.001273695 9 1 -0.000751132 -0.000894174 -0.001802699 10 1 -0.001578789 -0.001240801 0.000344278 11 1 0.001737029 0.000881558 -0.000909287 12 1 0.000011084 0.000006123 0.000012960 13 1 -0.000319361 -0.000223527 0.000153801 14 1 0.000333071 0.000233466 -0.000200059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802699 RMS 0.000759873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331491 RMS 0.000579973 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00294 0.01232 0.03782 0.04029 Eigenvalues --- 0.04178 0.04805 0.04820 0.04893 0.05048 Eigenvalues --- 0.07494 0.07608 0.10031 0.12222 0.12663 Eigenvalues --- 0.12810 0.13962 0.14293 0.15801 0.16438 Eigenvalues --- 0.21118 0.21389 0.28046 0.28920 0.30253 Eigenvalues --- 0.32927 0.33084 0.33295 0.33437 0.33480 Eigenvalues --- 0.33573 0.33839 0.33931 0.34405 0.34642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65762120D-04 EMin= 2.67589485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01651967 RMS(Int)= 0.00027663 Iteration 2 RMS(Cart)= 0.00027729 RMS(Int)= 0.00008228 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008228 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 -0.00006 0.00000 -0.00014 -0.00014 2.89768 R2 2.07180 -0.00001 0.00000 -0.00008 -0.00008 2.07171 R3 2.07251 0.00015 0.00000 -0.00012 -0.00012 2.07239 R4 2.07401 -0.00021 0.00000 -0.00007 -0.00007 2.07394 R5 2.92747 -0.00034 0.00000 -0.00234 -0.00234 2.92513 R6 2.07452 -0.00035 0.00000 0.00029 0.00029 2.07481 R7 2.07575 0.00040 0.00000 0.00010 0.00010 2.07585 R8 2.89761 -0.00003 0.00000 -0.00016 -0.00016 2.89746 R9 2.07454 -0.00035 0.00000 0.00019 0.00019 2.07473 R10 2.07564 0.00041 0.00000 0.00016 0.00016 2.07580 R11 2.07179 -0.00001 0.00000 -0.00001 -0.00001 2.07178 R12 2.07253 0.00015 0.00000 -0.00033 -0.00033 2.07220 R13 2.07398 -0.00018 0.00000 0.00031 0.00031 2.07429 A1 1.94732 0.00000 0.00000 0.00049 0.00049 1.94781 A2 1.93580 0.00070 0.00000 -0.00101 -0.00101 1.93479 A3 1.94356 -0.00071 0.00000 0.00075 0.00075 1.94430 A4 1.88056 -0.00022 0.00000 0.00022 0.00022 1.88079 A5 1.87768 0.00023 0.00000 -0.00037 -0.00037 1.87731 A6 1.87577 0.00000 0.00000 -0.00010 -0.00010 1.87567 A7 1.98019 -0.00006 0.00000 -0.00118 -0.00135 1.97884 A8 1.91766 -0.00123 0.00000 -0.02548 -0.02547 1.89220 A9 1.88773 0.00133 0.00000 0.02699 0.02702 1.91475 A10 1.91445 0.00106 0.00000 0.00008 -0.00012 1.91433 A11 1.91289 -0.00110 0.00000 0.00013 -0.00004 1.91285 A12 1.84593 -0.00001 0.00000 -0.00006 0.00014 1.84607 A13 1.97982 -0.00006 0.00000 -0.00059 -0.00076 1.97907 A14 1.91443 0.00106 0.00000 -0.00018 -0.00038 1.91406 A15 1.91255 -0.00108 0.00000 -0.00029 -0.00046 1.91209 A16 1.91803 -0.00123 0.00000 -0.02560 -0.02559 1.89244 A17 1.88798 0.00133 0.00000 0.02676 0.02679 1.91477 A18 1.84606 -0.00002 0.00000 0.00039 0.00059 1.84665 A19 1.94747 0.00000 0.00000 -0.00026 -0.00026 1.94721 A20 1.93574 0.00069 0.00000 -0.00083 -0.00083 1.93491 A21 1.94340 -0.00068 0.00000 0.00137 0.00137 1.94477 A22 1.88062 -0.00022 0.00000 0.00089 0.00089 1.88151 A23 1.87782 0.00021 0.00000 -0.00095 -0.00095 1.87686 A24 1.87564 -0.00001 0.00000 -0.00023 -0.00023 1.87541 D1 3.09671 -0.00043 0.00000 0.00935 0.00934 3.10605 D2 -1.03643 -0.00001 0.00000 -0.01062 -0.01050 -1.04694 D3 0.97065 0.00006 0.00000 -0.00932 -0.00942 0.96123 D4 -1.08977 -0.00023 0.00000 0.00928 0.00927 -1.08050 D5 1.06027 0.00018 0.00000 -0.01069 -0.01057 1.04970 D6 3.06736 0.00025 0.00000 -0.00939 -0.00949 3.05787 D7 0.99837 -0.00023 0.00000 0.00897 0.00896 1.00733 D8 -3.13478 0.00018 0.00000 -0.01100 -0.01088 3.13753 D9 -1.12769 0.00025 0.00000 -0.00969 -0.00980 -1.13749 D10 -1.75930 -0.00053 0.00000 0.00000 0.00000 -1.75929 D11 2.37188 0.00031 0.00000 0.03390 0.03392 2.40580 D12 0.35250 0.00035 0.00000 0.03370 0.03368 0.38619 D13 2.37209 0.00031 0.00000 0.03397 0.03398 2.40607 D14 0.22007 0.00116 0.00000 0.06787 0.06790 0.28797 D15 -1.79930 0.00119 0.00000 0.06767 0.06766 -1.73164 D16 0.35267 0.00035 0.00000 0.03392 0.03391 0.38657 D17 -1.79934 0.00119 0.00000 0.06782 0.06782 -1.73152 D18 2.46447 0.00123 0.00000 0.06762 0.06759 2.53205 D19 3.09945 -0.00042 0.00000 0.00739 0.00738 3.10683 D20 -1.08689 -0.00023 0.00000 0.00778 0.00777 -1.07912 D21 1.00094 -0.00023 0.00000 0.00784 0.00783 1.00877 D22 -1.03370 -0.00001 0.00000 -0.01259 -0.01247 -1.04618 D23 1.06314 0.00018 0.00000 -0.01220 -0.01209 1.05105 D24 -3.13221 0.00019 0.00000 -0.01214 -0.01202 3.13895 D25 0.97388 0.00005 0.00000 -0.01094 -0.01105 0.96283 D26 3.07073 0.00024 0.00000 -0.01055 -0.01066 3.06006 D27 -1.12463 0.00025 0.00000 -0.01049 -0.01060 -1.13523 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.057499 0.001800 NO RMS Displacement 0.016513 0.001200 NO Predicted change in Energy=-2.392882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629459 -0.507312 0.748379 2 6 0 0.578150 0.281547 0.228136 3 6 0 1.935466 -0.281382 0.714798 4 6 0 2.537769 0.507392 1.883548 5 1 0 3.479496 0.063169 2.226734 6 1 0 2.743208 1.543892 1.590457 7 1 0 1.854078 0.537290 2.741770 8 1 0 2.655505 -0.277812 -0.114003 9 1 0 1.814934 -1.334797 1.001876 10 1 0 0.548301 0.277614 -0.869393 11 1 0 0.488321 1.335204 0.525493 12 1 0 -1.575140 -0.063290 0.416097 13 1 0 -0.602447 -1.543583 0.390494 14 1 0 -0.645372 -0.537934 1.845319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533385 0.000000 3 C 2.575075 1.547913 0.000000 4 C 3.514194 2.575170 1.533268 0.000000 5 H 4.403917 3.529857 2.188309 1.096339 0.000000 6 H 4.036262 2.852527 2.179645 1.096559 1.771866 7 H 3.351530 2.830504 2.187570 1.097666 1.769755 8 H 3.404021 2.178381 1.097898 2.149562 2.504851 9 H 2.593077 2.177355 1.098465 2.166448 2.495065 10 H 2.149514 1.097943 2.178616 3.404331 4.268946 11 H 2.166558 1.098492 2.177938 2.594190 3.668708 12 H 1.096303 2.188812 3.530034 4.403988 5.370637 13 H 1.096663 2.179740 2.852950 4.036912 4.755595 14 H 1.097483 2.187198 2.829244 3.350605 4.185850 6 7 8 9 10 6 H 0.000000 7 H 1.768989 0.000000 8 H 2.496294 3.076055 0.000000 9 H 3.081391 2.556066 1.751846 0.000000 10 H 3.531563 3.848764 2.306387 2.775947 0.000000 11 H 2.502441 2.722837 2.776232 3.019230 1.751514 12 H 4.755027 4.186763 4.269119 3.667761 2.505534 13 H 4.708059 3.986608 3.531422 2.502221 2.495655 14 H 3.985151 2.864783 3.847388 2.720201 3.075653 11 12 13 14 11 H 0.000000 12 H 2.495120 0.000000 13 H 3.081463 1.771455 0.000000 14 H 2.556530 1.769868 1.769092 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8903211 4.0241155 3.8383415 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8476436496 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001607 0.002405 0.004294 Rot= 1.000000 -0.000179 -0.000012 0.000401 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453772405 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130647 0.001289126 0.001774074 2 6 -0.000345197 -0.002400290 -0.001941614 3 6 0.001394776 0.002422309 -0.001282559 4 6 -0.001093010 -0.001380409 0.001583356 5 1 0.000027983 0.000070353 -0.000021835 6 1 0.000074413 0.000060380 -0.000001033 7 1 0.000029508 -0.000029824 -0.000097700 8 1 0.000032805 0.000053373 0.000036074 9 1 -0.000048231 0.000008273 -0.000072196 10 1 -0.000019591 -0.000091964 0.000027217 11 1 0.000105375 -0.000018373 0.000027852 12 1 0.000002616 0.000018773 -0.000013405 13 1 -0.000023569 -0.000012082 -0.000008293 14 1 -0.000007230 0.000010356 -0.000009937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422309 RMS 0.000839568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997950 RMS 0.000429626 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-04 DEPred=-2.39D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 4.0363D+00 4.9795D-01 Trust test= 1.00D+00 RLast= 1.66D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00294 0.01244 0.03785 0.04031 Eigenvalues --- 0.04190 0.04804 0.04822 0.04894 0.05052 Eigenvalues --- 0.07498 0.07611 0.09948 0.12224 0.12664 Eigenvalues --- 0.12813 0.13965 0.14297 0.15690 0.16444 Eigenvalues --- 0.21107 0.21377 0.28046 0.28913 0.30266 Eigenvalues --- 0.32927 0.33083 0.33290 0.33441 0.33479 Eigenvalues --- 0.33573 0.33835 0.33931 0.34411 0.34641 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.75020229D-07 EMin= 2.68188855D-03 Quartic linear search produced a step of 0.03260. Iteration 1 RMS(Cart)= 0.00141571 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00005 0.00000 0.00009 0.00009 2.89776 R2 2.07171 0.00001 0.00000 0.00004 0.00003 2.07175 R3 2.07239 0.00001 0.00000 0.00003 0.00002 2.07241 R4 2.07394 -0.00001 0.00000 -0.00002 -0.00002 2.07392 R5 2.92513 -0.00002 -0.00008 -0.00004 -0.00012 2.92501 R6 2.07481 -0.00003 0.00001 -0.00007 -0.00006 2.07475 R7 2.07585 -0.00002 0.00000 -0.00007 -0.00007 2.07578 R8 2.89746 0.00008 -0.00001 0.00021 0.00021 2.89766 R9 2.07473 -0.00001 0.00001 0.00002 0.00002 2.07475 R10 2.07580 -0.00002 0.00001 -0.00007 -0.00007 2.07573 R11 2.07178 -0.00001 0.00000 -0.00004 -0.00004 2.07174 R12 2.07220 0.00007 -0.00001 0.00023 0.00022 2.07242 R13 2.07429 -0.00010 0.00001 -0.00031 -0.00030 2.07399 A1 1.94781 -0.00004 0.00002 -0.00057 -0.00056 1.94725 A2 1.93479 0.00004 -0.00003 0.00022 0.00019 1.93498 A3 1.94430 0.00000 0.00002 0.00030 0.00032 1.94462 A4 1.88079 0.00000 0.00001 -0.00008 -0.00007 1.88071 A5 1.87731 0.00001 -0.00001 -0.00005 -0.00006 1.87725 A6 1.87567 0.00000 0.00000 0.00019 0.00019 1.87586 A7 1.97884 0.00021 -0.00004 0.00113 0.00108 1.97991 A8 1.89220 0.00071 -0.00083 -0.00021 -0.00104 1.89116 A9 1.91475 -0.00081 0.00088 -0.00020 0.00068 1.91544 A10 1.91433 -0.00007 0.00000 -0.00050 -0.00051 1.91382 A11 1.91285 -0.00011 0.00000 -0.00080 -0.00081 1.91204 A12 1.84607 0.00006 0.00000 0.00055 0.00057 1.84663 A13 1.97907 0.00011 -0.00002 0.00058 0.00055 1.97961 A14 1.91406 -0.00003 -0.00001 -0.00028 -0.00030 1.91376 A15 1.91209 -0.00006 -0.00002 -0.00021 -0.00023 1.91186 A16 1.89244 0.00073 -0.00083 -0.00020 -0.00103 1.89142 A17 1.91477 -0.00078 0.00087 -0.00001 0.00087 1.91564 A18 1.84665 0.00002 0.00002 0.00008 0.00011 1.84676 A19 1.94721 0.00005 -0.00001 0.00011 0.00010 1.94731 A20 1.93491 0.00005 -0.00003 0.00004 0.00002 1.93493 A21 1.94477 -0.00007 0.00004 -0.00006 -0.00002 1.94476 A22 1.88151 -0.00007 0.00003 -0.00079 -0.00076 1.88074 A23 1.87686 0.00003 -0.00003 0.00038 0.00035 1.87721 A24 1.87541 0.00002 -0.00001 0.00031 0.00030 1.87571 D1 3.10605 -0.00039 0.00030 -0.00028 0.00003 3.10607 D2 -1.04694 0.00017 -0.00034 -0.00032 -0.00066 -1.04760 D3 0.96123 0.00021 -0.00031 0.00011 -0.00020 0.96103 D4 -1.08050 -0.00040 0.00030 -0.00062 -0.00031 -1.08081 D5 1.04970 0.00017 -0.00034 -0.00066 -0.00100 1.04870 D6 3.05787 0.00020 -0.00031 -0.00022 -0.00054 3.05733 D7 1.00733 -0.00038 0.00029 -0.00003 0.00027 1.00760 D8 3.13753 0.00019 -0.00035 -0.00007 -0.00042 3.13711 D9 -1.13749 0.00022 -0.00032 0.00037 0.00004 -1.13745 D10 -1.75929 0.00200 0.00000 0.00000 0.00000 -1.75929 D11 2.40580 0.00100 0.00111 0.00006 0.00116 2.40696 D12 0.38619 0.00102 0.00110 0.00024 0.00134 0.38752 D13 2.40607 0.00099 0.00111 -0.00013 0.00097 2.40704 D14 0.28797 -0.00001 0.00221 -0.00008 0.00214 0.29011 D15 -1.73164 0.00001 0.00221 0.00011 0.00231 -1.72933 D16 0.38657 0.00101 0.00111 -0.00006 0.00104 0.38762 D17 -1.73152 0.00002 0.00221 0.00000 0.00221 -1.72932 D18 2.53205 0.00004 0.00220 0.00018 0.00238 2.53443 D19 3.10683 -0.00036 0.00024 0.00221 0.00245 3.10928 D20 -1.07912 -0.00039 0.00025 0.00131 0.00156 -1.07756 D21 1.00877 -0.00038 0.00026 0.00169 0.00194 1.01072 D22 -1.04618 0.00020 -0.00041 0.00210 0.00169 -1.04448 D23 1.05105 0.00018 -0.00039 0.00120 0.00081 1.05186 D24 3.13895 0.00019 -0.00039 0.00158 0.00119 3.14014 D25 0.96283 0.00021 -0.00036 0.00208 0.00172 0.96455 D26 3.06006 0.00018 -0.00035 0.00118 0.00083 3.06089 D27 -1.13523 0.00020 -0.00035 0.00156 0.00121 -1.13401 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-6.784797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630314 -0.507228 0.748195 2 6 0 0.578060 0.280921 0.228520 3 6 0 1.935527 -0.281374 0.715297 4 6 0 2.538266 0.507463 1.883924 5 1 0 3.481358 0.064759 2.225253 6 1 0 2.742167 1.544499 1.591215 7 1 0 1.855765 0.535684 2.742948 8 1 0 2.655684 -0.276535 -0.113409 9 1 0 1.815431 -1.335095 1.001294 10 1 0 0.548332 0.275538 -0.868974 11 1 0 0.489124 1.334853 0.525037 12 1 0 -1.575264 -0.062369 0.414897 13 1 0 -0.603951 -1.543558 0.390395 14 1 0 -0.647374 -0.537560 1.845114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533431 0.000000 3 C 2.575972 1.547851 0.000000 4 C 3.515590 2.575672 1.533377 0.000000 5 H 4.406213 3.530270 2.188462 1.096319 0.000000 6 H 4.036569 2.852529 2.179842 1.096676 1.771451 7 H 3.353699 2.831922 2.187536 1.097509 1.769839 8 H 3.404902 2.178117 1.097909 2.148901 2.503509 9 H 2.594434 2.177102 1.098429 2.167151 2.496594 10 H 2.148758 1.097909 2.178159 3.404713 4.268642 11 H 2.167072 1.098456 2.177262 2.594249 3.668424 12 H 1.096321 2.188468 3.530419 4.404983 5.372428 13 H 1.096675 2.179926 2.854403 4.038668 4.758480 14 H 1.097471 2.187459 2.830811 3.352891 4.189716 6 7 8 9 10 6 H 0.000000 7 H 1.769154 0.000000 8 H 2.495874 3.075442 0.000000 9 H 3.082030 2.556326 1.751896 0.000000 10 H 3.532096 3.850070 2.305774 2.774452 0.000000 11 H 2.501377 2.724979 2.774557 3.019029 1.751834 12 H 4.754572 4.189207 4.269180 3.668856 2.504429 13 H 4.708988 3.988478 3.533325 2.504010 2.494569 14 H 3.986028 2.867693 3.848914 2.722775 3.075242 11 12 13 14 11 H 0.000000 12 H 2.495207 0.000000 13 H 3.081913 1.771432 0.000000 14 H 2.557373 1.769832 1.769216 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8999591 4.0216117 3.8359611 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8360195172 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000044 -0.000163 0.000222 Rot= 1.000000 0.000035 0.000018 0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453773091 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101351 0.001356161 0.001838097 2 6 -0.000296525 -0.002418128 -0.001982202 3 6 0.001482981 0.002426552 -0.001336330 4 6 -0.001097359 -0.001359368 0.001492867 5 1 0.000003251 0.000002470 0.000001455 6 1 0.000000376 0.000001507 0.000000964 7 1 -0.000001455 0.000000654 -0.000004561 8 1 -0.000003997 0.000000139 -0.000002502 9 1 0.000006204 -0.000001222 -0.000000372 10 1 0.000006940 -0.000001713 -0.000000568 11 1 -0.000002655 -0.000003529 -0.000004232 12 1 0.000001954 -0.000000463 -0.000002994 13 1 0.000003555 -0.000000153 0.000001880 14 1 -0.000001920 -0.000002906 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426552 RMS 0.000848620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084798 RMS 0.000445290 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.86D-07 DEPred=-6.78D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.60D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00296 0.01209 0.03786 0.04032 Eigenvalues --- 0.04186 0.04803 0.04823 0.04907 0.05043 Eigenvalues --- 0.07495 0.07603 0.10149 0.12211 0.12665 Eigenvalues --- 0.12810 0.13961 0.14253 0.15764 0.16419 Eigenvalues --- 0.21149 0.21400 0.28044 0.28914 0.30133 Eigenvalues --- 0.32927 0.33084 0.33300 0.33421 0.33452 Eigenvalues --- 0.33572 0.33830 0.33921 0.34414 0.34644 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.02706283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00902 -0.00902 Iteration 1 RMS(Cart)= 0.00011603 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89776 0.00001 0.00000 0.00002 0.00002 2.89778 R2 2.07175 0.00000 0.00000 0.00000 0.00000 2.07174 R3 2.07241 0.00000 0.00000 -0.00001 -0.00001 2.07241 R4 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 R5 2.92501 0.00000 0.00000 0.00001 0.00001 2.92502 R6 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 R7 2.07578 0.00000 0.00000 -0.00001 -0.00001 2.07577 R8 2.89766 0.00000 0.00000 0.00001 0.00001 2.89768 R9 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 R10 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 R11 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R12 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R13 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07398 A1 1.94725 0.00000 -0.00001 -0.00001 -0.00001 1.94724 A2 1.93498 0.00000 0.00000 -0.00001 -0.00001 1.93496 A3 1.94462 0.00000 0.00000 0.00002 0.00002 1.94465 A4 1.88071 0.00000 0.00000 0.00002 0.00002 1.88073 A5 1.87725 0.00000 0.00000 0.00001 0.00001 1.87725 A6 1.87586 0.00000 0.00000 -0.00002 -0.00002 1.87583 A7 1.97991 0.00001 0.00001 0.00000 0.00001 1.97993 A8 1.89116 0.00084 -0.00001 0.00001 0.00000 1.89116 A9 1.91544 -0.00084 0.00001 0.00001 0.00001 1.91545 A10 1.91382 -0.00003 0.00000 -0.00008 -0.00008 1.91373 A11 1.91204 0.00003 -0.00001 0.00006 0.00005 1.91210 A12 1.84663 -0.00001 0.00001 0.00000 0.00000 1.84663 A13 1.97961 0.00001 0.00000 0.00004 0.00004 1.97966 A14 1.91376 -0.00003 0.00000 -0.00009 -0.00009 1.91367 A15 1.91186 0.00003 0.00000 0.00005 0.00005 1.91191 A16 1.89142 0.00084 -0.00001 0.00002 0.00001 1.89143 A17 1.91564 -0.00084 0.00001 0.00000 0.00001 1.91564 A18 1.84676 -0.00001 0.00000 -0.00003 -0.00003 1.84673 A19 1.94731 0.00000 0.00000 0.00000 0.00000 1.94732 A20 1.93493 0.00000 0.00000 0.00000 0.00000 1.93492 A21 1.94476 0.00000 0.00000 -0.00001 -0.00002 1.94474 A22 1.88074 0.00000 -0.00001 -0.00002 -0.00002 1.88072 A23 1.87721 0.00000 0.00000 0.00003 0.00003 1.87725 A24 1.87571 0.00000 0.00000 0.00000 0.00001 1.87572 D1 3.10607 -0.00038 0.00000 0.00024 0.00024 3.10631 D2 -1.04760 0.00019 -0.00001 0.00015 0.00014 -1.04746 D3 0.96103 0.00020 0.00000 0.00015 0.00015 0.96118 D4 -1.08081 -0.00038 0.00000 0.00025 0.00024 -1.08057 D5 1.04870 0.00019 -0.00001 0.00016 0.00015 1.04885 D6 3.05733 0.00020 0.00000 0.00016 0.00016 3.05749 D7 1.00760 -0.00038 0.00000 0.00022 0.00022 1.00782 D8 3.13711 0.00019 0.00000 0.00013 0.00013 3.13723 D9 -1.13745 0.00020 0.00000 0.00013 0.00013 -1.13731 D10 -1.75929 0.00208 0.00000 0.00000 0.00000 -1.75929 D11 2.40696 0.00102 0.00001 0.00001 0.00002 2.40698 D12 0.38752 0.00103 0.00001 0.00007 0.00008 0.38760 D13 2.40704 0.00103 0.00001 0.00004 0.00005 2.40709 D14 0.29011 -0.00003 0.00002 0.00005 0.00007 0.29018 D15 -1.72933 -0.00003 0.00002 0.00011 0.00013 -1.72920 D16 0.38762 0.00103 0.00001 0.00006 0.00007 0.38769 D17 -1.72932 -0.00003 0.00002 0.00006 0.00008 -1.72923 D18 2.53443 -0.00002 0.00002 0.00012 0.00014 2.53458 D19 3.10928 -0.00038 0.00002 0.00006 0.00008 3.10936 D20 -1.07756 -0.00038 0.00001 0.00004 0.00005 -1.07751 D21 1.01072 -0.00038 0.00002 0.00003 0.00005 1.01076 D22 -1.04448 0.00019 0.00002 -0.00001 0.00000 -1.04448 D23 1.05186 0.00019 0.00001 -0.00003 -0.00003 1.05183 D24 3.14014 0.00019 0.00001 -0.00004 -0.00003 3.14011 D25 0.96455 0.00020 0.00002 -0.00004 -0.00002 0.96453 D26 3.06089 0.00019 0.00001 -0.00006 -0.00005 3.06084 D27 -1.13401 0.00019 0.00001 -0.00007 -0.00006 -1.13407 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-8.174564D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5479 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5694 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8661 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4188 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7569 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5584 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4787 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4408 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.3554 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 109.7466 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 109.6536 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5521 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8042 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4235 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.6503 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5412 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.3701 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 109.758 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 105.8114 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5729 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8631 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4264 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7586 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5564 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4704 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.9648 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -60.0232 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.063 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.9261 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 60.0859 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.1721 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 57.731 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.743 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -65.1708 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -100.8 -DE/DX = 0.0021 ! ! D11 D(1,2,3,8) 137.9086 -DE/DX = 0.001 ! ! D12 D(1,2,3,9) 22.2035 -DE/DX = 0.001 ! ! D13 D(10,2,3,4) 137.9134 -DE/DX = 0.001 ! ! D14 D(10,2,3,8) 16.622 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -99.0832 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 22.2089 -DE/DX = 0.001 ! ! D17 D(11,2,3,8) -99.0825 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 145.2124 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.1486 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.7398 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 57.9098 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -59.8444 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.2671 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.9168 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.2646 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.3761 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.9742 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937148 RMS(Int)= 0.00636848 Iteration 2 RMS(Cart)= 0.00005430 RMS(Int)= 0.00636839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636839 Iteration 1 RMS(Cart)= 0.00617442 RMS(Int)= 0.00418696 Iteration 2 RMS(Cart)= 0.00406557 RMS(Int)= 0.00463426 Iteration 3 RMS(Cart)= 0.00267561 RMS(Int)= 0.00532667 Iteration 4 RMS(Cart)= 0.00176027 RMS(Int)= 0.00589647 Iteration 5 RMS(Cart)= 0.00115783 RMS(Int)= 0.00630693 Iteration 6 RMS(Cart)= 0.00076146 RMS(Int)= 0.00658926 Iteration 7 RMS(Cart)= 0.00050074 RMS(Int)= 0.00677957 Iteration 8 RMS(Cart)= 0.00032927 RMS(Int)= 0.00690655 Iteration 9 RMS(Cart)= 0.00021651 RMS(Int)= 0.00699079 Iteration 10 RMS(Cart)= 0.00014236 RMS(Int)= 0.00704648 Iteration 11 RMS(Cart)= 0.00009360 RMS(Int)= 0.00708324 Iteration 12 RMS(Cart)= 0.00006155 RMS(Int)= 0.00710746 Iteration 13 RMS(Cart)= 0.00004047 RMS(Int)= 0.00712341 Iteration 14 RMS(Cart)= 0.00002661 RMS(Int)= 0.00713391 Iteration 15 RMS(Cart)= 0.00001749 RMS(Int)= 0.00714081 Iteration 16 RMS(Cart)= 0.00001150 RMS(Int)= 0.00714535 Iteration 17 RMS(Cart)= 0.00000756 RMS(Int)= 0.00714834 Iteration 18 RMS(Cart)= 0.00000497 RMS(Int)= 0.00715031 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.00715160 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00715245 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715301 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619636 -0.496899 0.763373 2 6 0 0.583224 0.273851 0.205994 3 6 0 1.945834 -0.274269 0.694602 4 6 0 2.520390 0.497121 1.888866 5 1 0 3.462116 0.057216 2.237530 6 1 0 2.718474 1.541820 1.620297 7 1 0 1.823091 0.501305 2.736420 8 1 0 2.665124 -0.265523 -0.134827 9 1 0 1.836322 -1.328047 0.984636 10 1 0 0.554595 0.264564 -0.891503 11 1 0 0.483535 1.327817 0.498942 12 1 0 -1.568146 -0.054885 0.436458 13 1 0 -0.604018 -1.540962 0.428055 14 1 0 -0.618095 -0.503108 1.860862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533492 0.000000 3 C 2.576030 1.547863 0.000000 4 C 3.480599 2.575756 1.533435 0.000000 5 H 4.375029 3.530168 2.188520 1.096326 0.000000 6 H 4.004206 2.857847 2.179923 1.096706 1.771448 7 H 3.294880 2.827023 2.187602 1.097539 1.769890 8 H 3.413201 2.177474 1.097910 2.167465 2.523378 9 H 2.602209 2.177754 1.098435 2.148678 2.476268 10 H 2.167315 1.097910 2.177525 3.413046 4.276390 11 H 2.148604 1.098454 2.177908 2.602061 3.675467 12 H 1.096322 2.188510 3.530273 4.373823 5.344152 13 H 1.096699 2.180000 2.859598 4.006204 4.728828 14 H 1.097508 2.187561 2.825998 3.294136 4.135694 6 7 8 9 10 6 H 0.000000 7 H 1.769213 0.000000 8 H 2.519880 3.088868 0.000000 9 H 3.068940 2.532874 1.751875 0.000000 10 H 3.552871 3.850578 2.303884 2.774730 0.000000 11 H 2.509618 2.735661 2.774838 3.019858 1.751826 12 H 4.725045 4.135173 4.276834 3.675846 2.524195 13 H 4.686569 3.923041 3.553993 2.512045 2.518638 14 H 3.920752 2.781157 3.849513 2.733580 3.088695 11 12 13 14 11 H 0.000000 12 H 2.474907 0.000000 13 H 3.068825 1.771451 0.000000 14 H 2.533911 1.769867 1.769258 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5373929 4.0858468 3.8581545 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9432209894 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.50D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002293 0.001218 -0.006412 Rot= 1.000000 -0.000084 -0.000002 0.000222 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453938133 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073867 -0.000436500 -0.000537857 2 6 -0.000240000 -0.000229036 0.001108474 3 6 -0.000547359 0.000230350 0.000997241 4 6 0.000281961 0.000442329 -0.000472340 5 1 -0.000017983 -0.000004968 0.000006615 6 1 0.000146916 0.000221732 0.000331204 7 1 -0.000092046 -0.000219011 -0.000362787 8 1 0.000958541 0.001220746 0.001313318 9 1 -0.000724559 -0.000856855 -0.001818466 10 1 -0.001569308 -0.001216956 0.000402840 11 1 0.001725694 0.000840828 -0.000927487 12 1 0.000016328 0.000006039 0.000009903 13 1 -0.000322739 -0.000223354 0.000162562 14 1 0.000310688 0.000224655 -0.000213221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818466 RMS 0.000719834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219857 RMS 0.000569457 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00296 0.01208 0.03784 0.04031 Eigenvalues --- 0.04175 0.04803 0.04822 0.04908 0.05040 Eigenvalues --- 0.07489 0.07602 0.10153 0.12208 0.12665 Eigenvalues --- 0.12808 0.13958 0.14252 0.15763 0.16414 Eigenvalues --- 0.21150 0.21389 0.28042 0.28920 0.30122 Eigenvalues --- 0.32927 0.33087 0.33302 0.33421 0.33451 Eigenvalues --- 0.33573 0.33830 0.33922 0.34408 0.34644 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61509679D-04 EMin= 2.67679094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01725165 RMS(Int)= 0.00028213 Iteration 2 RMS(Cart)= 0.00028494 RMS(Int)= 0.00008246 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008246 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 -0.00006 0.00000 0.00011 0.00011 2.89799 R2 2.07175 -0.00001 0.00000 -0.00009 -0.00009 2.07166 R3 2.07246 0.00016 0.00000 -0.00013 -0.00013 2.07233 R4 2.07399 -0.00021 0.00000 -0.00013 -0.00013 2.07386 R5 2.92504 -0.00036 0.00000 -0.00231 -0.00231 2.92272 R6 2.07475 -0.00035 0.00000 0.00021 0.00021 2.07496 R7 2.07578 0.00040 0.00000 -0.00001 -0.00001 2.07577 R8 2.89777 -0.00004 0.00000 0.00011 0.00011 2.89788 R9 2.07475 -0.00035 0.00000 0.00018 0.00018 2.07493 R10 2.07574 0.00041 0.00000 0.00021 0.00021 2.07595 R11 2.07176 -0.00001 0.00000 0.00004 0.00004 2.07180 R12 2.07247 0.00016 0.00000 -0.00005 -0.00005 2.07242 R13 2.07405 -0.00022 0.00000 -0.00028 -0.00028 2.07377 A1 1.94724 -0.00001 0.00000 -0.00035 -0.00035 1.94688 A2 1.93498 0.00070 0.00000 -0.00077 -0.00077 1.93421 A3 1.94465 -0.00068 0.00000 0.00135 0.00135 1.94600 A4 1.88071 -0.00022 0.00000 0.00032 0.00032 1.88103 A5 1.87725 0.00022 0.00000 -0.00039 -0.00039 1.87686 A6 1.87585 -0.00001 0.00000 -0.00017 -0.00017 1.87568 A7 1.97991 -0.00001 0.00000 0.00024 0.00007 1.97998 A8 1.91626 -0.00114 0.00000 -0.02551 -0.02549 1.89076 A9 1.89034 0.00122 0.00000 0.02680 0.02683 1.91717 A10 1.91294 0.00104 0.00000 -0.00114 -0.00133 1.91161 A11 1.91291 -0.00111 0.00000 -0.00063 -0.00081 1.91210 A12 1.84662 0.00000 0.00000 0.00060 0.00080 1.84742 A13 1.97964 -0.00003 0.00000 0.00061 0.00044 1.98008 A14 1.91287 0.00105 0.00000 -0.00126 -0.00145 1.91142 A15 1.91272 -0.00109 0.00000 -0.00041 -0.00060 1.91212 A16 1.91653 -0.00114 0.00000 -0.02553 -0.02551 1.89102 A17 1.89053 0.00122 0.00000 0.02669 0.02672 1.91724 A18 1.84672 0.00000 0.00000 0.00021 0.00041 1.84712 A19 1.94732 0.00000 0.00000 -0.00020 -0.00020 1.94712 A20 1.93494 0.00069 0.00000 -0.00068 -0.00068 1.93426 A21 1.94475 -0.00067 0.00000 0.00112 0.00112 1.94587 A22 1.88069 -0.00022 0.00000 -0.00015 -0.00015 1.88054 A23 1.87724 0.00021 0.00000 -0.00023 -0.00023 1.87701 A24 1.87573 -0.00001 0.00000 0.00013 0.00013 1.87586 D1 3.09472 -0.00047 0.00000 0.01264 0.01265 3.10737 D2 -1.04165 0.00002 0.00000 -0.00783 -0.00772 -1.04937 D3 0.96695 0.00008 0.00000 -0.00593 -0.00604 0.96091 D4 -1.09218 -0.00028 0.00000 0.01229 0.01229 -1.07989 D5 1.05463 0.00020 0.00000 -0.00818 -0.00807 1.04656 D6 3.06324 0.00027 0.00000 -0.00628 -0.00640 3.05684 D7 0.99623 -0.00027 0.00000 0.01246 0.01246 1.00869 D8 -3.14014 0.00021 0.00000 -0.00801 -0.00790 3.13514 D9 -1.13154 0.00028 0.00000 -0.00612 -0.00623 -1.13777 D10 -1.69646 -0.00029 0.00000 0.00000 0.00001 -1.69646 D11 2.43797 0.00043 0.00000 0.03369 0.03370 2.47167 D12 0.41860 0.00046 0.00000 0.03438 0.03437 0.45297 D13 2.43808 0.00042 0.00000 0.03384 0.03386 2.47194 D14 0.28933 0.00115 0.00000 0.06753 0.06756 0.35689 D15 -1.73004 0.00118 0.00000 0.06823 0.06822 -1.66182 D16 0.41868 0.00046 0.00000 0.03412 0.03411 0.45279 D17 -1.73007 0.00118 0.00000 0.06781 0.06780 -1.66227 D18 2.53374 0.00122 0.00000 0.06851 0.06847 2.60221 D19 3.09778 -0.00046 0.00000 0.01077 0.01078 3.10856 D20 -1.08912 -0.00028 0.00000 0.00999 0.00999 -1.07913 D21 0.99918 -0.00027 0.00000 0.01044 0.01044 1.00962 D22 -1.03867 0.00002 0.00000 -0.00959 -0.00949 -1.04816 D23 1.05762 0.00020 0.00000 -0.01038 -0.01027 1.04734 D24 -3.13727 0.00021 0.00000 -0.00993 -0.00982 3.13609 D25 0.97030 0.00008 0.00000 -0.00823 -0.00835 0.96195 D26 3.06658 0.00026 0.00000 -0.00902 -0.00913 3.05745 D27 -1.12830 0.00027 0.00000 -0.00857 -0.00868 -1.13698 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.058368 0.001800 NO RMS Displacement 0.017239 0.001200 NO Predicted change in Energy=-2.371260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621822 -0.493300 0.767090 2 6 0 0.582708 0.275467 0.210421 3 6 0 1.943127 -0.275436 0.698128 4 6 0 2.519822 0.493317 1.893136 5 1 0 3.466181 0.057218 2.234015 6 1 0 2.710514 1.540225 1.627944 7 1 0 1.828110 0.489837 2.745072 8 1 0 2.671025 -0.234636 -0.122918 9 1 0 1.838956 -1.338739 0.953749 10 1 0 0.541900 0.234365 -0.886072 11 1 0 0.500749 1.338661 0.474033 12 1 0 -1.569081 -0.056403 0.429984 13 1 0 -0.600956 -1.540000 0.440618 14 1 0 -0.628422 -0.490577 1.864505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533550 0.000000 3 C 2.575109 1.546639 0.000000 4 C 3.480132 2.575150 1.533493 0.000000 5 H 4.377980 3.529445 2.188447 1.096347 0.000000 6 H 3.997594 2.852463 2.179464 1.096680 1.771345 7 H 3.298657 2.832214 2.188344 1.097393 1.769637 8 H 3.420798 2.175405 1.098006 2.148779 2.504514 9 H 2.608647 2.176317 1.098547 2.168514 2.497126 10 H 2.148649 1.098021 2.175551 3.420998 4.279923 11 H 2.168439 1.098448 2.176231 2.608662 3.678780 12 H 1.096275 2.188274 3.529233 4.377457 5.349888 13 H 1.096631 2.179443 2.852681 3.997929 4.723238 14 H 1.097438 2.188528 2.831887 3.298531 4.147576 6 7 8 9 10 6 H 0.000000 7 H 1.769159 0.000000 8 H 2.493434 3.075831 0.000000 9 H 3.082626 2.559813 1.752311 0.000000 10 H 3.567693 3.860674 2.309878 2.746261 0.000000 11 H 2.501041 2.764056 2.746217 3.031401 1.752440 12 H 4.722210 4.147158 4.279716 3.678782 2.504554 13 H 4.675827 3.915496 3.567549 2.501396 2.492909 14 H 3.915177 2.787680 3.860273 2.763478 3.075852 11 12 13 14 11 H 0.000000 12 H 2.496465 0.000000 13 H 3.082459 1.771564 0.000000 14 H 2.560186 1.769519 1.769038 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5485482 4.0856673 3.8576579 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9471889985 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001715 0.002654 0.004496 Rot= 1.000000 -0.000202 -0.000016 0.000455 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454173235 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024484 0.001530623 0.001907272 2 6 -0.000303281 -0.002824812 -0.001987657 3 6 0.001558288 0.002721583 -0.001405015 4 6 -0.001132289 -0.001483216 0.001439214 5 1 -0.000042384 -0.000006513 0.000001138 6 1 -0.000008449 0.000003435 0.000010716 7 1 -0.000004344 -0.000003929 0.000039739 8 1 0.000059161 0.000035150 0.000041477 9 1 -0.000054576 0.000019246 -0.000027902 10 1 -0.000059474 -0.000018060 0.000004943 11 1 0.000043338 0.000029597 0.000004216 12 1 -0.000013896 -0.000009692 0.000000607 13 1 -0.000030090 -0.000018553 -0.000028224 14 1 0.000012479 0.000025141 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824812 RMS 0.000917944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213656 RMS 0.000473747 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.37D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 4.0363D+00 4.9747D-01 Trust test= 9.91D-01 RLast= 1.66D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00296 0.01252 0.03786 0.04032 Eigenvalues --- 0.04187 0.04801 0.04822 0.04908 0.05043 Eigenvalues --- 0.07495 0.07602 0.09959 0.12212 0.12665 Eigenvalues --- 0.12811 0.13960 0.14253 0.15691 0.16416 Eigenvalues --- 0.21138 0.21399 0.28038 0.28913 0.30138 Eigenvalues --- 0.32928 0.33085 0.33298 0.33418 0.33454 Eigenvalues --- 0.33572 0.33832 0.33920 0.34413 0.34643 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10304317D-07 EMin= 2.67696822D-03 Quartic linear search produced a step of 0.01830. Iteration 1 RMS(Cart)= 0.00063132 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89799 -0.00004 0.00000 -0.00014 -0.00014 2.89785 R2 2.07166 0.00001 0.00000 0.00003 0.00003 2.07169 R3 2.07233 0.00003 0.00000 0.00007 0.00007 2.07240 R4 2.07386 0.00000 0.00000 0.00001 0.00000 2.07386 R5 2.92272 -0.00010 -0.00004 -0.00035 -0.00039 2.92234 R6 2.07496 0.00000 0.00000 0.00003 0.00003 2.07499 R7 2.07577 0.00003 0.00000 0.00007 0.00007 2.07584 R8 2.89788 -0.00003 0.00000 -0.00007 -0.00007 2.89781 R9 2.07493 0.00001 0.00000 0.00003 0.00004 2.07497 R10 2.07595 -0.00002 0.00000 -0.00008 -0.00007 2.07588 R11 2.07180 -0.00003 0.00000 -0.00009 -0.00009 2.07171 R12 2.07242 0.00000 0.00000 -0.00002 -0.00002 2.07240 R13 2.07377 0.00003 -0.00001 0.00013 0.00013 2.07390 A1 1.94688 0.00001 -0.00001 0.00002 0.00002 1.94690 A2 1.93421 0.00003 -0.00001 0.00016 0.00014 1.93435 A3 1.94600 -0.00004 0.00002 -0.00011 -0.00009 1.94592 A4 1.88103 -0.00003 0.00001 -0.00025 -0.00025 1.88078 A5 1.87686 0.00000 -0.00001 -0.00006 -0.00007 1.87679 A6 1.87568 0.00002 0.00000 0.00025 0.00025 1.87592 A7 1.97998 0.00004 0.00000 0.00014 0.00014 1.98012 A8 1.89076 0.00084 -0.00047 -0.00010 -0.00057 1.89019 A9 1.91717 -0.00087 0.00049 -0.00014 0.00035 1.91752 A10 1.91161 0.00002 -0.00002 0.00046 0.00043 1.91204 A11 1.91210 -0.00002 -0.00001 -0.00032 -0.00033 1.91176 A12 1.84742 0.00000 0.00001 -0.00004 -0.00002 1.84740 A13 1.98008 -0.00003 0.00001 -0.00029 -0.00028 1.97980 A14 1.91142 0.00005 -0.00003 0.00061 0.00058 1.91200 A15 1.91212 -0.00001 -0.00001 -0.00033 -0.00035 1.91177 A16 1.89102 0.00085 -0.00047 -0.00021 -0.00068 1.89034 A17 1.91724 -0.00084 0.00049 -0.00001 0.00048 1.91772 A18 1.84712 0.00000 0.00001 0.00028 0.00029 1.84741 A19 1.94712 -0.00002 0.00000 -0.00009 -0.00010 1.94702 A20 1.93426 0.00002 -0.00001 0.00008 0.00007 1.93433 A21 1.94587 0.00002 0.00002 0.00016 0.00018 1.94605 A22 1.88054 0.00001 0.00000 0.00019 0.00018 1.88072 A23 1.87701 -0.00002 0.00000 -0.00030 -0.00030 1.87671 A24 1.87586 -0.00001 0.00000 -0.00005 -0.00005 1.87581 D1 3.10737 -0.00044 0.00023 -0.00143 -0.00120 3.10617 D2 -1.04937 0.00021 -0.00014 -0.00082 -0.00096 -1.05033 D3 0.96091 0.00021 -0.00011 -0.00101 -0.00112 0.95979 D4 -1.07989 -0.00044 0.00022 -0.00163 -0.00140 -1.08129 D5 1.04656 0.00020 -0.00015 -0.00103 -0.00117 1.04539 D6 3.05684 0.00021 -0.00012 -0.00121 -0.00133 3.05551 D7 1.00869 -0.00043 0.00023 -0.00128 -0.00106 1.00763 D8 3.13514 0.00022 -0.00014 -0.00068 -0.00082 3.13432 D9 -1.13777 0.00022 -0.00011 -0.00086 -0.00098 -1.13875 D10 -1.69646 0.00221 0.00000 0.00000 0.00000 -1.69646 D11 2.47167 0.00112 0.00062 0.00003 0.00064 2.47232 D12 0.45297 0.00110 0.00063 -0.00046 0.00017 0.45313 D13 2.47194 0.00110 0.00062 -0.00029 0.00033 2.47227 D14 0.35689 0.00000 0.00124 -0.00027 0.00097 0.35786 D15 -1.66182 -0.00002 0.00125 -0.00075 0.00049 -1.66132 D16 0.45279 0.00110 0.00062 -0.00032 0.00030 0.45309 D17 -1.66227 0.00000 0.00124 -0.00030 0.00094 -1.66132 D18 2.60221 -0.00002 0.00125 -0.00079 0.00047 2.60268 D19 3.10856 -0.00045 0.00020 -0.00053 -0.00034 3.10822 D20 -1.07913 -0.00043 0.00018 -0.00030 -0.00012 -1.07925 D21 1.00962 -0.00043 0.00019 -0.00020 -0.00001 1.00961 D22 -1.04816 0.00020 -0.00017 -0.00010 -0.00027 -1.04843 D23 1.04734 0.00021 -0.00019 0.00013 -0.00005 1.04729 D24 3.13609 0.00022 -0.00018 0.00023 0.00006 3.13615 D25 0.96195 0.00022 -0.00015 0.00011 -0.00005 0.96190 D26 3.05745 0.00023 -0.00017 0.00034 0.00017 3.05762 D27 -1.13698 0.00024 -0.00016 0.00044 0.00028 -1.13670 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001856 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-2.250567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621655 -0.493363 0.767137 2 6 0 0.582911 0.275209 0.210484 3 6 0 1.943180 -0.275571 0.698096 4 6 0 2.519571 0.493518 1.892987 5 1 0 3.465752 0.057408 2.234198 6 1 0 2.710238 1.540378 1.627642 7 1 0 1.827840 0.490203 2.744994 8 1 0 2.671670 -0.234460 -0.122436 9 1 0 1.838710 -1.338849 0.953532 10 1 0 0.541479 0.233900 -0.885992 11 1 0 0.501414 1.338523 0.473916 12 1 0 -1.568896 -0.055675 0.430951 13 1 0 -0.601775 -1.539799 0.439636 14 1 0 -0.627631 -0.491422 1.864559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533475 0.000000 3 C 2.574992 1.546433 0.000000 4 C 3.479767 2.574709 1.533457 0.000000 5 H 4.377501 3.528969 2.188312 1.096301 0.000000 6 H 3.997260 2.852107 2.179474 1.096667 1.771416 7 H 3.298386 2.831927 2.188494 1.097460 1.769457 8 H 3.421164 2.175664 1.098025 2.148258 2.503892 9 H 2.608254 2.175853 1.098509 2.168806 2.497379 10 H 2.148169 1.098037 2.175698 3.420961 4.279966 11 H 2.168657 1.098488 2.175833 2.607826 3.677927 12 H 1.096293 2.188233 3.529080 4.376611 5.349034 13 H 1.096667 2.179505 2.853396 3.998675 4.724012 14 H 1.097440 2.188401 2.831307 3.297847 4.146520 6 7 8 9 10 6 H 0.000000 7 H 1.769172 0.000000 8 H 2.492852 3.075604 0.000000 9 H 3.082846 2.560251 1.752486 0.000000 10 H 3.567739 3.860632 2.310864 2.745942 0.000000 11 H 2.500147 2.763485 2.745892 3.030960 1.752469 12 H 4.721276 4.146154 4.280258 3.678506 2.504372 13 H 4.676353 3.916454 3.568652 2.502086 2.492052 14 H 3.914807 2.787130 3.859996 2.762416 3.075458 11 12 13 14 11 H 0.000000 12 H 2.496361 0.000000 13 H 3.082683 1.771447 0.000000 14 H 2.560728 1.769488 1.769228 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5494199 4.0863865 3.8583052 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9538756565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000069 -0.000234 -0.000045 Rot= 1.000000 0.000033 0.000006 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454173456 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074227 0.001534882 0.001955521 2 6 -0.000351905 -0.002742284 -0.002109957 3 6 0.001611421 0.002737526 -0.001400319 4 6 -0.001178883 -0.001535488 0.001556334 5 1 0.000000636 0.000001189 0.000000070 6 1 -0.000000468 0.000000556 -0.000001655 7 1 0.000000719 0.000001062 -0.000000211 8 1 -0.000004645 0.000001360 -0.000002123 9 1 0.000004017 0.000000253 0.000002042 10 1 -0.000000786 0.000000767 0.000001041 11 1 -0.000004740 0.000002375 -0.000001573 12 1 -0.000000792 -0.000001300 0.000000674 13 1 -0.000000920 -0.000000361 -0.000000444 14 1 0.000000572 -0.000000537 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742284 RMS 0.000932262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261447 RMS 0.000483083 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-07 DEPred=-2.25D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 4.16D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00266 0.00293 0.01243 0.03786 0.04032 Eigenvalues --- 0.04173 0.04794 0.04823 0.04902 0.05038 Eigenvalues --- 0.07480 0.07600 0.10318 0.12234 0.12663 Eigenvalues --- 0.12804 0.13983 0.14253 0.15779 0.16381 Eigenvalues --- 0.21189 0.21545 0.28037 0.28894 0.30095 Eigenvalues --- 0.32941 0.33083 0.33303 0.33397 0.33457 Eigenvalues --- 0.33575 0.33831 0.33917 0.34392 0.34637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72778681D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98046 0.01954 Iteration 1 RMS(Cart)= 0.00004995 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89785 0.00000 0.00000 0.00000 0.00000 2.89785 R2 2.07169 0.00000 0.00000 0.00000 0.00000 2.07170 R3 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 R4 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R5 2.92234 0.00000 0.00001 -0.00001 0.00000 2.92234 R6 2.07499 0.00000 0.00000 0.00000 0.00000 2.07499 R7 2.07584 0.00000 0.00000 0.00001 0.00001 2.07585 R8 2.89781 0.00000 0.00000 0.00000 0.00000 2.89782 R9 2.07497 0.00000 0.00000 0.00000 0.00000 2.07496 R10 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R11 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R12 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 R13 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 A1 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A2 1.93435 0.00000 0.00000 0.00000 0.00000 1.93435 A3 1.94592 0.00000 0.00000 0.00000 0.00000 1.94592 A4 1.88078 0.00000 0.00000 -0.00002 -0.00002 1.88076 A5 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A6 1.87592 0.00000 0.00000 0.00001 0.00001 1.87593 A7 1.98012 0.00000 0.00000 -0.00002 -0.00003 1.98009 A8 1.89019 0.00091 0.00001 -0.00001 0.00001 1.89019 A9 1.91752 -0.00090 -0.00001 -0.00001 -0.00001 1.91751 A10 1.91204 -0.00002 -0.00001 0.00001 0.00001 1.91204 A11 1.91176 0.00004 0.00001 0.00004 0.00004 1.91181 A12 1.84740 -0.00001 0.00000 -0.00001 -0.00001 1.84738 A13 1.97980 0.00001 0.00001 -0.00002 -0.00002 1.97978 A14 1.91200 -0.00003 -0.00001 -0.00002 -0.00003 1.91197 A15 1.91177 0.00004 0.00001 0.00003 0.00004 1.91181 A16 1.89034 0.00091 0.00001 0.00000 0.00002 1.89036 A17 1.91772 -0.00091 -0.00001 0.00000 -0.00001 1.91771 A18 1.84741 -0.00001 -0.00001 0.00001 0.00001 1.84742 A19 1.94702 0.00000 0.00000 0.00002 0.00002 1.94704 A20 1.93433 0.00000 0.00000 -0.00001 -0.00001 1.93432 A21 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A22 1.88072 0.00000 0.00000 0.00001 0.00000 1.88072 A23 1.87671 0.00000 0.00001 -0.00001 0.00000 1.87670 A24 1.87581 0.00000 0.00000 -0.00001 -0.00001 1.87581 D1 3.10617 -0.00042 0.00002 -0.00010 -0.00008 3.10609 D2 -1.05033 0.00020 0.00002 -0.00010 -0.00008 -1.05042 D3 0.95979 0.00021 0.00002 -0.00013 -0.00010 0.95969 D4 -1.08129 -0.00042 0.00003 -0.00012 -0.00010 -1.08139 D5 1.04539 0.00020 0.00002 -0.00013 -0.00010 1.04528 D6 3.05551 0.00021 0.00003 -0.00015 -0.00012 3.05539 D7 1.00763 -0.00042 0.00002 -0.00011 -0.00009 1.00755 D8 3.13432 0.00020 0.00002 -0.00011 -0.00009 3.13422 D9 -1.13875 0.00021 0.00002 -0.00013 -0.00011 -1.13886 D10 -1.69646 0.00226 0.00000 0.00000 0.00000 -1.69646 D11 2.47232 0.00111 -0.00001 0.00003 0.00001 2.47233 D12 0.45313 0.00112 0.00000 0.00000 0.00000 0.45313 D13 2.47227 0.00111 -0.00001 0.00001 0.00001 2.47228 D14 0.35786 -0.00003 -0.00002 0.00004 0.00002 0.35788 D15 -1.66132 -0.00003 -0.00001 0.00002 0.00001 -1.66132 D16 0.45309 0.00112 -0.00001 0.00000 0.00000 0.45309 D17 -1.66132 -0.00003 -0.00002 0.00003 0.00001 -1.66131 D18 2.60268 -0.00003 -0.00001 0.00001 0.00000 2.60268 D19 3.10822 -0.00041 0.00001 -0.00005 -0.00005 3.10817 D20 -1.07925 -0.00041 0.00000 -0.00004 -0.00004 -1.07929 D21 1.00961 -0.00042 0.00000 -0.00005 -0.00005 1.00956 D22 -1.04843 0.00020 0.00001 -0.00009 -0.00009 -1.04852 D23 1.04729 0.00020 0.00000 -0.00008 -0.00008 1.04721 D24 3.13615 0.00020 0.00000 -0.00009 -0.00009 3.13606 D25 0.96190 0.00021 0.00000 -0.00008 -0.00008 0.96183 D26 3.05762 0.00021 0.00000 -0.00006 -0.00007 3.05755 D27 -1.13670 0.00021 -0.00001 -0.00008 -0.00008 -1.13678 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.400600D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5464 -DE/DX = 0.0 ! ! R6 R(2,10) 1.098 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.098 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5491 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8299 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4929 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7608 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5321 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4523 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2999 -DE/DX = 0.0009 ! ! A9 A(1,2,11) 109.8658 -DE/DX = -0.0009 ! ! A10 A(3,2,10) 109.5517 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.5361 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4342 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5497 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5364 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.3086 -DE/DX = 0.0009 ! ! A17 A(4,3,9) 109.8775 -DE/DX = -0.0009 ! ! A18 A(8,3,9) 105.8489 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5563 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8288 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.5004 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7574 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5274 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4762 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.9705 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -60.1796 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 54.9919 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.9536 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 59.8963 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.0679 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 57.7332 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.5831 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -65.2454 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -97.1999 -DE/DX = 0.0023 ! ! D11 D(1,2,3,8) 141.6532 -DE/DX = 0.0011 ! ! D12 D(1,2,3,9) 25.9626 -DE/DX = 0.0011 ! ! D13 D(10,2,3,4) 141.6507 -DE/DX = 0.0011 ! ! D14 D(10,2,3,8) 20.5038 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -95.1868 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 25.96 -DE/DX = 0.0011 ! ! D17 D(11,2,3,8) -95.1869 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 149.1225 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.0879 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.8364 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 57.8465 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -60.0705 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.0052 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.6882 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.1131 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.1888 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -65.1283 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937692 RMS(Int)= 0.00636871 Iteration 2 RMS(Cart)= 0.00005338 RMS(Int)= 0.00636862 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636862 Iteration 1 RMS(Cart)= 0.00617854 RMS(Int)= 0.00418773 Iteration 2 RMS(Cart)= 0.00406870 RMS(Int)= 0.00463503 Iteration 3 RMS(Cart)= 0.00267795 RMS(Int)= 0.00532759 Iteration 4 RMS(Cart)= 0.00176201 RMS(Int)= 0.00589762 Iteration 5 RMS(Cart)= 0.00115910 RMS(Int)= 0.00630830 Iteration 6 RMS(Cart)= 0.00076239 RMS(Int)= 0.00659083 Iteration 7 RMS(Cart)= 0.00050141 RMS(Int)= 0.00678130 Iteration 8 RMS(Cart)= 0.00032975 RMS(Int)= 0.00690839 Iteration 9 RMS(Cart)= 0.00021685 RMS(Int)= 0.00699272 Iteration 10 RMS(Cart)= 0.00014260 RMS(Int)= 0.00704849 Iteration 11 RMS(Cart)= 0.00009377 RMS(Int)= 0.00708529 Iteration 12 RMS(Cart)= 0.00006166 RMS(Int)= 0.00710955 Iteration 13 RMS(Cart)= 0.00004055 RMS(Int)= 0.00712552 Iteration 14 RMS(Cart)= 0.00002666 RMS(Int)= 0.00713604 Iteration 15 RMS(Cart)= 0.00001753 RMS(Int)= 0.00714295 Iteration 16 RMS(Cart)= 0.00001153 RMS(Int)= 0.00714751 Iteration 17 RMS(Cart)= 0.00000758 RMS(Int)= 0.00715050 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00715247 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00715376 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00715461 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00715517 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610580 -0.482671 0.782126 2 6 0 0.587823 0.267749 0.188490 3 6 0 1.953363 -0.268124 0.678001 4 6 0 2.501505 0.482828 1.897535 5 1 0 3.446439 0.049759 2.246006 6 1 0 2.685454 1.536721 1.656264 7 1 0 1.795677 0.455344 2.737508 8 1 0 2.680699 -0.222862 -0.143332 9 1 0 1.860024 -1.331388 0.937789 10 1 0 0.547759 0.222288 -0.907872 11 1 0 0.494967 1.331059 0.448190 12 1 0 -1.561431 -0.047966 0.452308 13 1 0 -0.600871 -1.536156 0.477472 14 1 0 -0.598018 -0.456580 1.879221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533526 0.000000 3 C 2.575010 1.546441 0.000000 4 C 3.444038 2.574737 1.533510 0.000000 5 H 4.345783 3.528821 2.188370 1.096304 0.000000 6 H 3.963067 2.857395 2.179546 1.096695 1.771426 7 H 3.239362 2.826941 2.188570 1.097499 1.769488 8 H 3.428774 2.175072 1.098024 2.166852 2.523810 9 H 2.616952 2.176508 1.098514 2.150347 2.477037 10 H 2.166751 1.098036 2.175137 3.428602 4.287080 11 H 2.150201 1.098497 2.176493 2.616542 3.685792 12 H 1.096296 2.188280 3.528907 4.344867 5.320307 13 H 1.096695 2.179581 2.858711 3.964544 4.692926 14 H 1.097477 2.188479 2.826303 3.238806 4.092498 6 7 8 9 10 6 H 0.000000 7 H 1.769228 0.000000 8 H 2.516884 3.089089 0.000000 9 H 3.069787 2.536837 1.752473 0.000000 10 H 3.587795 3.860105 2.309137 2.746346 0.000000 11 H 2.509975 2.774834 2.746270 3.031785 1.752445 12 H 4.690072 4.092143 4.287313 3.686356 2.524245 13 H 4.651028 3.849322 3.588710 2.511937 2.516079 14 H 3.847616 2.701488 3.859447 2.773726 3.088941 11 12 13 14 11 H 0.000000 12 H 2.475985 0.000000 13 H 3.069632 1.771446 0.000000 14 H 2.537345 1.769522 1.769292 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2030059 4.1534192 3.8808418 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0664884931 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.54D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002253 0.001292 -0.006268 Rot= 1.000000 -0.000086 0.000000 0.000240 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454366955 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068775 -0.000339570 -0.000391700 2 6 -0.000256851 -0.000445750 0.000946405 3 6 -0.000426673 0.000443561 0.000876502 4 6 0.000198200 0.000342107 -0.000355926 5 1 -0.000016709 -0.000002654 -0.000002906 6 1 0.000143425 0.000220668 0.000334371 7 1 -0.000061115 -0.000215642 -0.000381469 8 1 0.000913792 0.001194868 0.001348552 9 1 -0.000700204 -0.000811657 -0.001825102 10 1 -0.001562277 -0.001191956 0.000460721 11 1 0.001708701 0.000807967 -0.000957592 12 1 0.000019639 0.000002711 0.000008072 13 1 -0.000327077 -0.000222569 0.000174383 14 1 0.000298374 0.000217916 -0.000234311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825102 RMS 0.000702790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207942 RMS 0.000564282 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00293 0.01241 0.03784 0.04031 Eigenvalues --- 0.04162 0.04794 0.04823 0.04902 0.05035 Eigenvalues --- 0.07476 0.07597 0.10323 0.12232 0.12663 Eigenvalues --- 0.12802 0.13979 0.14253 0.15778 0.16376 Eigenvalues --- 0.21203 0.21524 0.28036 0.28900 0.30084 Eigenvalues --- 0.32941 0.33086 0.33305 0.33396 0.33456 Eigenvalues --- 0.33575 0.33831 0.33918 0.34387 0.34637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50456169D-04 EMin= 2.66097824D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01667020 RMS(Int)= 0.00026878 Iteration 2 RMS(Cart)= 0.00027298 RMS(Int)= 0.00007906 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007906 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89794 -0.00006 0.00000 -0.00009 -0.00009 2.89785 R2 2.07170 -0.00002 0.00000 -0.00001 -0.00001 2.07169 R3 2.07245 0.00016 0.00000 -0.00001 -0.00001 2.07245 R4 2.07393 -0.00023 0.00000 -0.00023 -0.00023 2.07370 R5 2.92235 -0.00036 0.00000 -0.00267 -0.00267 2.91968 R6 2.07499 -0.00035 0.00000 0.00018 0.00018 2.07517 R7 2.07586 0.00041 0.00000 0.00031 0.00031 2.07617 R8 2.89791 -0.00005 0.00000 0.00004 0.00004 2.89795 R9 2.07496 -0.00035 0.00000 0.00010 0.00010 2.07506 R10 2.07589 0.00041 0.00000 0.00016 0.00016 2.07605 R11 2.07171 -0.00002 0.00000 -0.00006 -0.00006 2.07166 R12 2.07245 0.00016 0.00000 -0.00003 -0.00003 2.07242 R13 2.07397 -0.00024 0.00000 -0.00021 -0.00021 2.07376 A1 1.94690 -0.00002 0.00000 -0.00038 -0.00038 1.94652 A2 1.93436 0.00070 0.00000 -0.00043 -0.00043 1.93393 A3 1.94592 -0.00066 0.00000 0.00129 0.00129 1.94722 A4 1.88074 -0.00022 0.00000 -0.00036 -0.00036 1.88038 A5 1.87679 0.00022 0.00000 -0.00042 -0.00042 1.87638 A6 1.87594 -0.00001 0.00000 0.00027 0.00027 1.87621 A7 1.98008 0.00003 0.00000 0.00017 0.00000 1.98008 A8 1.91531 -0.00109 0.00000 -0.02535 -0.02532 1.88999 A9 1.89241 0.00114 0.00000 0.02619 0.02622 1.91862 A10 1.91127 0.00101 0.00000 -0.00045 -0.00063 1.91063 A11 1.91264 -0.00111 0.00000 -0.00065 -0.00082 1.91182 A12 1.84735 0.00001 0.00000 0.00036 0.00055 1.84790 A13 1.97977 0.00002 0.00000 0.00037 0.00021 1.97998 A14 1.91119 0.00102 0.00000 -0.00114 -0.00132 1.90987 A15 1.91265 -0.00111 0.00000 -0.00052 -0.00070 1.91194 A16 1.91548 -0.00110 0.00000 -0.02521 -0.02519 1.89029 A17 1.89260 0.00114 0.00000 0.02606 0.02608 1.91869 A18 1.84739 0.00001 0.00000 0.00072 0.00092 1.84830 A19 1.94704 -0.00001 0.00000 -0.00009 -0.00009 1.94695 A20 1.93433 0.00069 0.00000 -0.00057 -0.00057 1.93376 A21 1.94605 -0.00066 0.00000 0.00119 0.00119 1.94724 A22 1.88070 -0.00022 0.00000 0.00003 0.00003 1.88073 A23 1.87670 0.00021 0.00000 -0.00063 -0.00063 1.87608 A24 1.87582 -0.00001 0.00000 0.00004 0.00004 1.87586 D1 3.09450 -0.00048 0.00000 0.01059 0.01059 3.10509 D2 -1.04463 0.00004 0.00000 -0.00884 -0.00874 -1.05337 D3 0.96548 0.00010 0.00000 -0.00754 -0.00765 0.95784 D4 -1.09300 -0.00030 0.00000 0.00958 0.00958 -1.08342 D5 1.05105 0.00022 0.00000 -0.00985 -0.00974 1.04130 D6 3.06116 0.00028 0.00000 -0.00854 -0.00865 3.05251 D7 0.99596 -0.00029 0.00000 0.01049 0.01049 1.00645 D8 3.14001 0.00023 0.00000 -0.00894 -0.00883 3.13118 D9 -1.13306 0.00029 0.00000 -0.00763 -0.00774 -1.14080 D10 -1.63363 -0.00016 0.00000 0.00000 0.00001 -1.63362 D11 2.50332 0.00049 0.00000 0.03329 0.03330 2.53663 D12 0.48413 0.00053 0.00000 0.03336 0.03334 0.51748 D13 2.50327 0.00049 0.00000 0.03311 0.03313 2.53640 D14 0.35704 0.00113 0.00000 0.06640 0.06642 0.42346 D15 -1.66215 0.00117 0.00000 0.06647 0.06646 -1.59569 D16 0.48408 0.00053 0.00000 0.03330 0.03329 0.51737 D17 -1.66215 0.00117 0.00000 0.06659 0.06658 -1.59557 D18 2.60185 0.00121 0.00000 0.06665 0.06662 2.66847 D19 3.09659 -0.00049 0.00000 0.01043 0.01043 3.10702 D20 -1.09090 -0.00030 0.00000 0.01002 0.01002 -1.08088 D21 0.99798 -0.00029 0.00000 0.01048 0.01048 1.00845 D22 -1.04273 0.00004 0.00000 -0.00963 -0.00952 -1.05226 D23 1.05297 0.00022 0.00000 -0.01004 -0.00994 1.04303 D24 -3.14135 0.00023 0.00000 -0.00958 -0.00948 3.13236 D25 0.96762 0.00009 0.00000 -0.00789 -0.00800 0.95963 D26 3.06332 0.00027 0.00000 -0.00830 -0.00841 3.05491 D27 -1.13099 0.00029 0.00000 -0.00784 -0.00795 -1.13894 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.056706 0.001800 NO RMS Displacement 0.016659 0.001200 NO Predicted change in Energy=-2.311043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612327 -0.479077 0.785677 2 6 0 0.587694 0.269113 0.192622 3 6 0 1.950801 -0.269572 0.681373 4 6 0 2.500784 0.479168 1.901464 5 1 0 3.450064 0.050166 2.242987 6 1 0 2.677353 1.535019 1.663327 7 1 0 1.800440 0.444324 2.745599 8 1 0 2.686135 -0.193064 -0.130538 9 1 0 1.862821 -1.340981 0.907782 10 1 0 0.534932 0.192693 -0.901577 11 1 0 0.512039 1.340663 0.423078 12 1 0 -1.562056 -0.048453 0.447395 13 1 0 -0.599181 -1.534518 0.488012 14 1 0 -0.606689 -0.445482 1.882505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533478 0.000000 3 C 2.573790 1.545030 0.000000 4 C 3.443062 2.573748 1.533531 0.000000 5 H 4.348203 3.527761 2.188301 1.096273 0.000000 6 H 3.955862 2.851695 2.179141 1.096680 1.771405 7 H 3.242747 2.831810 2.189357 1.097387 1.768966 8 H 3.435274 2.172900 1.098076 2.148322 2.505268 9 H 2.623765 2.174811 1.098598 2.169642 2.497480 10 H 2.148093 1.098132 2.173500 3.435649 4.290291 11 H 2.169592 1.098659 2.174766 2.623529 3.689098 12 H 1.096293 2.187963 3.527577 4.347341 5.324963 13 H 1.096692 2.179224 2.853048 3.957596 4.689088 14 H 1.097357 2.189270 2.830975 3.242180 4.102788 6 7 8 9 10 6 H 0.000000 7 H 1.769154 0.000000 8 H 2.490843 3.076180 0.000000 9 H 3.083129 2.562963 1.753188 0.000000 10 H 3.601463 3.868685 2.317539 2.718312 0.000000 11 H 2.502913 2.803124 2.717628 3.041506 1.753017 12 H 4.685986 4.102554 4.289761 3.689494 2.505042 13 H 4.641023 3.843266 3.602140 2.505018 2.490066 14 H 3.841270 2.707574 3.867655 2.801872 3.075984 11 12 13 14 11 H 0.000000 12 H 2.496418 0.000000 13 H 3.083130 1.771205 0.000000 14 H 2.563551 1.769152 1.769369 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2134852 4.1541852 3.8812267 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0776692073 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.55D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001430 0.002409 0.004162 Rot= 1.000000 -0.000160 0.000001 0.000457 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454595987 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132623 0.001610975 0.001878962 2 6 -0.000446667 -0.002931658 -0.002016873 3 6 0.001628587 0.002998881 -0.001368441 4 6 -0.001189414 -0.001579005 0.001520541 5 1 0.000009038 -0.000006160 -0.000029201 6 1 0.000008030 0.000002793 0.000014014 7 1 0.000002054 -0.000014386 -0.000012323 8 1 0.000065141 -0.000009602 0.000012165 9 1 -0.000053974 0.000000297 -0.000057557 10 1 0.000006666 -0.000028381 -0.000004224 11 1 0.000072675 -0.000051040 0.000005171 12 1 0.000008845 0.000007932 0.000012531 13 1 0.000018220 -0.000006659 0.000038108 14 1 0.000003420 0.000006014 0.000007127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998881 RMS 0.000960738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290993 RMS 0.000490283 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-04 DEPred=-2.31D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 4.0363D+00 4.8688D-01 Trust test= 9.91D-01 RLast= 1.62D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00294 0.01274 0.03786 0.04032 Eigenvalues --- 0.04173 0.04793 0.04820 0.04901 0.05038 Eigenvalues --- 0.07483 0.07601 0.10212 0.12234 0.12664 Eigenvalues --- 0.12805 0.13979 0.14252 0.15696 0.16383 Eigenvalues --- 0.21167 0.21535 0.28032 0.28894 0.30095 Eigenvalues --- 0.32947 0.33095 0.33302 0.33399 0.33458 Eigenvalues --- 0.33575 0.33830 0.33917 0.34393 0.34638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.41008450D-07 EMin= 2.66594324D-03 Quartic linear search produced a step of 0.01587. Iteration 1 RMS(Cart)= 0.00150381 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89785 0.00003 0.00000 0.00006 0.00006 2.89791 R2 2.07169 -0.00001 0.00000 -0.00005 -0.00005 2.07165 R3 2.07245 0.00000 0.00000 -0.00002 -0.00002 2.07243 R4 2.07370 0.00000 0.00000 0.00003 0.00003 2.07373 R5 2.91968 -0.00005 -0.00004 -0.00011 -0.00015 2.91953 R6 2.07517 0.00001 0.00000 0.00003 0.00003 2.07520 R7 2.07617 -0.00005 0.00000 -0.00016 -0.00016 2.07601 R8 2.89795 -0.00001 0.00000 -0.00004 -0.00004 2.89791 R9 2.07506 0.00003 0.00000 0.00011 0.00011 2.07517 R10 2.07605 -0.00001 0.00000 0.00001 0.00001 2.07606 R11 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R12 2.07242 0.00000 0.00000 -0.00001 -0.00001 2.07242 R13 2.07376 -0.00001 0.00000 -0.00002 -0.00002 2.07374 A1 1.94652 0.00000 -0.00001 -0.00004 -0.00004 1.94648 A2 1.93393 0.00001 -0.00001 0.00001 0.00000 1.93393 A3 1.94722 -0.00001 0.00002 -0.00008 -0.00006 1.94716 A4 1.88038 0.00002 -0.00001 0.00033 0.00032 1.88070 A5 1.87638 0.00000 -0.00001 -0.00003 -0.00004 1.87634 A6 1.87621 -0.00001 0.00000 -0.00018 -0.00018 1.87604 A7 1.98008 0.00011 0.00000 0.00055 0.00055 1.98063 A8 1.88999 0.00089 -0.00040 0.00015 -0.00025 1.88974 A9 1.91862 -0.00091 0.00042 0.00004 0.00046 1.91908 A10 1.91063 -0.00007 -0.00001 -0.00043 -0.00044 1.91019 A11 1.91182 -0.00004 -0.00001 -0.00051 -0.00053 1.91129 A12 1.84790 0.00002 0.00001 0.00017 0.00018 1.84809 A13 1.97998 0.00004 0.00000 0.00033 0.00033 1.98031 A14 1.90987 0.00002 -0.00002 0.00031 0.00029 1.91016 A15 1.91194 -0.00004 -0.00001 -0.00047 -0.00048 1.91146 A16 1.89029 0.00087 -0.00040 -0.00007 -0.00047 1.88982 A17 1.91869 -0.00087 0.00041 0.00008 0.00050 1.91919 A18 1.84830 -0.00001 0.00001 -0.00021 -0.00019 1.84811 A19 1.94695 -0.00004 0.00000 -0.00033 -0.00033 1.94661 A20 1.93376 0.00004 -0.00001 0.00019 0.00018 1.93394 A21 1.94724 -0.00002 0.00002 0.00000 0.00002 1.94726 A22 1.88073 0.00000 0.00000 -0.00004 -0.00004 1.88069 A23 1.87608 0.00002 -0.00001 0.00010 0.00009 1.87617 A24 1.87586 0.00000 0.00000 0.00009 0.00009 1.87595 D1 3.10509 -0.00043 0.00017 0.00237 0.00253 3.10763 D2 -1.05337 0.00019 -0.00014 0.00229 0.00215 -1.05121 D3 0.95784 0.00023 -0.00012 0.00260 0.00248 0.96032 D4 -1.08342 -0.00041 0.00015 0.00276 0.00291 -1.08051 D5 1.04130 0.00022 -0.00015 0.00269 0.00254 1.04384 D6 3.05251 0.00025 -0.00014 0.00300 0.00286 3.05537 D7 1.00645 -0.00042 0.00017 0.00249 0.00266 1.00911 D8 3.13118 0.00020 -0.00014 0.00241 0.00228 3.13345 D9 -1.14080 0.00024 -0.00012 0.00272 0.00260 -1.13820 D10 -1.63362 0.00229 0.00000 0.00000 0.00000 -1.63363 D11 2.53663 0.00113 0.00053 -0.00035 0.00017 2.53680 D12 0.51748 0.00115 0.00053 -0.00001 0.00052 0.51799 D13 2.53640 0.00112 0.00053 -0.00026 0.00027 2.53667 D14 0.42346 -0.00004 0.00105 -0.00061 0.00044 0.42391 D15 -1.59569 -0.00002 0.00105 -0.00027 0.00079 -1.59490 D16 0.51737 0.00115 0.00053 0.00007 0.00059 0.51796 D17 -1.59557 0.00000 0.00106 -0.00029 0.00077 -1.59480 D18 2.66847 0.00002 0.00106 0.00005 0.00111 2.66958 D19 3.10702 -0.00045 0.00017 0.00173 0.00190 3.10892 D20 -1.08088 -0.00045 0.00016 0.00159 0.00175 -1.07913 D21 1.00845 -0.00044 0.00017 0.00183 0.00200 1.01045 D22 -1.05226 0.00022 -0.00015 0.00229 0.00214 -1.05011 D23 1.04303 0.00022 -0.00016 0.00215 0.00199 1.04502 D24 3.13236 0.00023 -0.00015 0.00239 0.00224 3.13461 D25 0.95963 0.00023 -0.00013 0.00205 0.00192 0.96155 D26 3.05491 0.00023 -0.00013 0.00190 0.00177 3.05668 D27 -1.13894 0.00024 -0.00013 0.00215 0.00202 -1.13692 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.001504 0.001200 NO Predicted change in Energy=-3.189392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612848 -0.478837 0.785545 2 6 0 0.587566 0.269109 0.192896 3 6 0 1.950722 -0.269413 0.681440 4 6 0 2.501102 0.478952 1.901553 5 1 0 3.451408 0.050757 2.241236 6 1 0 2.676051 1.535278 1.664350 7 1 0 1.801907 0.442209 2.746544 8 1 0 2.686280 -0.192658 -0.130325 9 1 0 1.862537 -1.340973 0.907087 10 1 0 0.535054 0.192363 -0.901307 11 1 0 0.512561 1.340660 0.423160 12 1 0 -1.562322 -0.049484 0.445022 13 1 0 -0.598312 -1.534897 0.490179 14 1 0 -0.608895 -0.443067 1.882326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533509 0.000000 3 C 2.574215 1.544951 0.000000 4 C 3.443765 2.573939 1.533507 0.000000 5 H 4.349446 3.527742 2.188043 1.096275 0.000000 6 H 3.955479 2.851338 2.179249 1.096675 1.771378 7 H 3.244207 2.832967 2.189339 1.097375 1.769018 8 H 3.435835 2.173085 1.098134 2.147994 2.503792 9 H 2.624038 2.174392 1.098606 2.169990 2.498275 10 H 2.147943 1.098148 2.173118 3.435623 4.289610 11 H 2.169893 1.098575 2.174246 2.623448 3.688641 12 H 1.096267 2.187942 3.527852 4.348809 5.326718 13 H 1.096683 2.179248 2.852298 3.956505 4.688362 14 H 1.097371 2.189266 2.832653 3.243851 4.105940 6 7 8 9 10 6 H 0.000000 7 H 1.769201 0.000000 8 H 2.491330 3.075962 0.000000 9 H 3.083516 2.562618 1.753112 0.000000 10 H 3.601373 3.869646 2.317419 2.717282 0.000000 11 H 2.501823 2.804949 2.717068 3.041015 1.753084 12 H 4.686368 4.105704 4.289772 3.689323 2.504012 13 H 4.639624 3.842028 3.602107 2.503437 2.490819 14 H 3.840864 2.709714 3.869321 2.804514 3.075875 11 12 13 14 11 H 0.000000 12 H 2.497622 0.000000 13 H 3.083400 1.771385 0.000000 14 H 2.562911 1.769117 1.769260 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2183113 4.1530076 3.8801852 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0738421739 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.55D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000144 0.000241 0.000118 Rot= 1.000000 -0.000022 -0.000009 0.000028 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454596309 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048819 0.001642415 0.001970795 2 6 -0.000401152 -0.002937974 -0.002121952 3 6 0.001658846 0.002934729 -0.001391058 4 6 -0.001204265 -0.001645335 0.001553365 5 1 0.000003357 0.000000553 -0.000005057 6 1 0.000002382 -0.000000741 -0.000004653 7 1 0.000004650 0.000001328 -0.000000673 8 1 -0.000001623 -0.000000354 -0.000005396 9 1 0.000001652 0.000005515 -0.000000612 10 1 -0.000004581 -0.000001862 -0.000002846 11 1 -0.000010199 -0.000002261 -0.000003318 12 1 0.000002067 0.000002520 0.000002102 13 1 -0.000001338 0.000000166 0.000004365 14 1 -0.000000977 0.000001302 0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937974 RMS 0.000972838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002332910 RMS 0.000498434 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.22D-07 DEPred=-3.19D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.00D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00262 0.00290 0.01253 0.03778 0.04021 Eigenvalues --- 0.04172 0.04797 0.04821 0.04917 0.05027 Eigenvalues --- 0.07574 0.07604 0.10468 0.12189 0.12664 Eigenvalues --- 0.12809 0.13823 0.14190 0.15816 0.16352 Eigenvalues --- 0.21118 0.21847 0.28145 0.28998 0.30092 Eigenvalues --- 0.32914 0.33053 0.33304 0.33389 0.33459 Eigenvalues --- 0.33578 0.33834 0.33917 0.34388 0.34637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.04342179D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00738 -0.00738 Iteration 1 RMS(Cart)= 0.00013167 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89791 -0.00001 0.00000 -0.00001 -0.00001 2.89790 R2 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R3 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R4 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R5 2.91953 0.00001 0.00000 0.00001 0.00000 2.91954 R6 2.07520 0.00000 0.00000 0.00001 0.00001 2.07521 R7 2.07601 0.00000 0.00000 -0.00001 -0.00001 2.07600 R8 2.89791 0.00000 0.00000 0.00001 0.00001 2.89792 R9 2.07517 0.00000 0.00000 0.00001 0.00001 2.07518 R10 2.07606 -0.00001 0.00000 -0.00002 -0.00002 2.07605 R11 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R12 2.07242 0.00000 0.00000 0.00000 0.00000 2.07241 R13 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A1 1.94648 -0.00001 0.00000 -0.00007 -0.00007 1.94640 A2 1.93393 0.00000 0.00000 0.00002 0.00002 1.93395 A3 1.94716 0.00000 0.00000 0.00004 0.00004 1.94720 A4 1.88070 0.00000 0.00000 0.00000 0.00000 1.88070 A5 1.87634 0.00000 0.00000 0.00000 0.00000 1.87634 A6 1.87604 0.00000 0.00000 0.00002 0.00001 1.87605 A7 1.98063 0.00001 0.00000 0.00002 0.00002 1.98066 A8 1.88974 0.00093 0.00000 -0.00004 -0.00004 1.88970 A9 1.91908 -0.00094 0.00000 -0.00004 -0.00003 1.91905 A10 1.91019 -0.00003 0.00000 -0.00003 -0.00003 1.91016 A11 1.91129 0.00004 0.00000 0.00010 0.00009 1.91139 A12 1.84809 -0.00001 0.00000 -0.00002 -0.00002 1.84807 A13 1.98031 0.00002 0.00000 0.00006 0.00006 1.98037 A14 1.91016 -0.00003 0.00000 -0.00003 -0.00003 1.91013 A15 1.91146 0.00003 0.00000 0.00000 0.00000 1.91146 A16 1.88982 0.00093 0.00000 -0.00001 -0.00001 1.88981 A17 1.91919 -0.00094 0.00000 -0.00002 -0.00002 1.91917 A18 1.84811 -0.00001 0.00000 0.00000 0.00000 1.84811 A19 1.94661 0.00000 0.00000 -0.00002 -0.00002 1.94659 A20 1.93394 0.00000 0.00000 0.00000 0.00000 1.93394 A21 1.94726 0.00000 0.00000 0.00002 0.00002 1.94728 A22 1.88069 0.00000 0.00000 -0.00001 -0.00001 1.88068 A23 1.87617 0.00000 0.00000 0.00000 0.00000 1.87617 A24 1.87595 0.00000 0.00000 0.00001 0.00001 1.87596 D1 3.10763 -0.00043 0.00002 0.00025 0.00027 3.10790 D2 -1.05121 0.00021 0.00002 0.00020 0.00021 -1.05100 D3 0.96032 0.00022 0.00002 0.00014 0.00016 0.96047 D4 -1.08051 -0.00043 0.00002 0.00021 0.00023 -1.08027 D5 1.04384 0.00021 0.00002 0.00016 0.00018 1.04402 D6 3.05537 0.00022 0.00002 0.00010 0.00012 3.05549 D7 1.00911 -0.00043 0.00002 0.00027 0.00029 1.00940 D8 3.13345 0.00021 0.00002 0.00022 0.00023 3.13369 D9 -1.13820 0.00022 0.00002 0.00016 0.00018 -1.13803 D10 -1.63363 0.00233 0.00000 0.00000 0.00000 -1.63363 D11 2.53680 0.00115 0.00000 0.00000 0.00000 2.53680 D12 0.51799 0.00115 0.00000 0.00002 0.00002 0.51801 D13 2.53667 0.00115 0.00000 0.00006 0.00006 2.53673 D14 0.42391 -0.00003 0.00000 0.00005 0.00006 0.42396 D15 -1.59490 -0.00003 0.00001 0.00007 0.00008 -1.59482 D16 0.51796 0.00115 0.00000 0.00004 0.00004 0.51801 D17 -1.59480 -0.00003 0.00001 0.00004 0.00004 -1.59475 D18 2.66958 -0.00003 0.00001 0.00006 0.00006 2.66965 D19 3.10892 -0.00043 0.00001 0.00002 0.00003 3.10895 D20 -1.07913 -0.00043 0.00001 -0.00001 0.00001 -1.07912 D21 1.01045 -0.00043 0.00001 0.00002 0.00003 1.01049 D22 -1.05011 0.00021 0.00002 0.00001 0.00002 -1.05009 D23 1.04502 0.00021 0.00001 -0.00002 0.00000 1.04502 D24 3.13461 0.00021 0.00002 0.00001 0.00002 3.13463 D25 0.96155 0.00022 0.00001 -0.00001 0.00000 0.96155 D26 3.05668 0.00022 0.00001 -0.00004 -0.00002 3.05666 D27 -1.13692 0.00022 0.00001 -0.00001 0.00000 -1.13692 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.851048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.545 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5249 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8061 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.564 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7559 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5061 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.489 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.482 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2739 -DE/DX = 0.0009 ! ! A9 A(1,2,11) 109.9554 -DE/DX = -0.0009 ! ! A10 A(3,2,10) 109.4459 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.509 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8876 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4633 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.4441 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5186 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.2787 -DE/DX = 0.0009 ! ! A17 A(4,3,9) 109.9613 -DE/DX = -0.0009 ! ! A18 A(8,3,9) 105.8889 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5327 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8068 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.5697 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7553 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4965 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4842 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.0539 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -60.23 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.022 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.9085 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 59.8076 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.0596 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 57.8176 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.5337 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -65.2142 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -93.5999 -DE/DX = 0.0023 ! ! D11 D(1,2,3,8) 145.348 -DE/DX = 0.0011 ! ! D12 D(1,2,3,9) 29.6788 -DE/DX = 0.0012 ! ! D13 D(10,2,3,4) 145.3403 -DE/DX = 0.0012 ! ! D14 D(10,2,3,8) 24.2881 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -91.3811 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 29.6771 -DE/DX = 0.0012 ! ! D17 D(11,2,3,8) -91.3751 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 152.9558 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.128 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.8295 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 57.8947 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -60.167 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 59.8755 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.5997 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.0925 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.135 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -65.1408 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937690 RMS(Int)= 0.00636920 Iteration 2 RMS(Cart)= 0.00005244 RMS(Int)= 0.00636911 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636911 Iteration 1 RMS(Cart)= 0.00617906 RMS(Int)= 0.00418874 Iteration 2 RMS(Cart)= 0.00406952 RMS(Int)= 0.00463604 Iteration 3 RMS(Cart)= 0.00267883 RMS(Int)= 0.00532881 Iteration 4 RMS(Cart)= 0.00176283 RMS(Int)= 0.00589912 Iteration 5 RMS(Cart)= 0.00115980 RMS(Int)= 0.00631008 Iteration 6 RMS(Cart)= 0.00076296 RMS(Int)= 0.00659285 Iteration 7 RMS(Cart)= 0.00050186 RMS(Int)= 0.00678352 Iteration 8 RMS(Cart)= 0.00033009 RMS(Int)= 0.00691076 Iteration 9 RMS(Cart)= 0.00021711 RMS(Int)= 0.00699521 Iteration 10 RMS(Cart)= 0.00014279 RMS(Int)= 0.00705105 Iteration 11 RMS(Cart)= 0.00009391 RMS(Int)= 0.00708792 Iteration 12 RMS(Cart)= 0.00006176 RMS(Int)= 0.00711222 Iteration 13 RMS(Cart)= 0.00004062 RMS(Int)= 0.00712822 Iteration 14 RMS(Cart)= 0.00002672 RMS(Int)= 0.00713876 Iteration 15 RMS(Cart)= 0.00001757 RMS(Int)= 0.00714569 Iteration 16 RMS(Cart)= 0.00001156 RMS(Int)= 0.00715026 Iteration 17 RMS(Cart)= 0.00000760 RMS(Int)= 0.00715326 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00715523 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00715653 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00715738 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00715795 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00715831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601528 -0.467780 0.800301 2 6 0 0.592160 0.261288 0.171527 3 6 0 1.960738 -0.261539 0.661988 4 6 0 2.483028 0.467865 1.905771 5 1 0 3.432354 0.043026 2.252351 6 1 0 2.650237 1.530592 1.692682 7 1 0 1.770669 0.406609 2.738301 8 1 0 2.694769 -0.180294 -0.150728 9 1 0 1.884285 -1.333039 0.892145 10 1 0 0.541392 0.180046 -0.922442 11 1 0 0.505129 1.332779 0.397814 12 1 0 -1.554617 -0.041910 0.465542 13 1 0 -0.596196 -1.530295 0.528626 14 1 0 -0.579612 -0.407349 1.895827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533554 0.000000 3 C 2.574271 1.544962 0.000000 4 C 3.407635 2.574035 1.533562 0.000000 5 H 4.317589 3.527629 2.188074 1.096278 0.000000 6 H 3.919670 2.856699 2.179328 1.096702 1.771380 7 H 3.185548 2.828132 2.189435 1.097413 1.769050 8 H 3.442772 2.172512 1.098139 2.166594 2.523626 9 H 2.633699 2.175030 1.098604 2.151554 2.477949 10 H 2.166515 1.098156 2.172547 3.442612 4.296015 11 H 2.151441 1.098578 2.174956 2.633267 3.697487 12 H 1.096270 2.187927 3.527683 4.317025 5.298092 13 H 1.096711 2.179330 2.857524 3.920560 4.655726 14 H 1.097410 2.189369 2.827896 3.185257 4.052878 6 7 8 9 10 6 H 0.000000 7 H 1.769265 0.000000 8 H 2.515407 3.089483 0.000000 9 H 3.070493 2.539207 1.753080 0.000000 10 H 3.620785 3.868268 2.315690 2.717630 0.000000 11 H 2.513424 2.817315 2.717500 3.041877 1.753050 12 H 4.653970 4.052669 4.296070 3.697978 2.523691 13 H 4.611224 3.773103 3.621392 2.514725 2.514950 14 H 3.772109 2.626044 3.868011 2.816924 3.089389 11 12 13 14 11 H 0.000000 12 H 2.477279 0.000000 13 H 3.070379 1.771395 0.000000 14 H 2.539439 1.769151 1.769328 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.8893943 4.2222991 3.9026208 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1898850551 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002175 0.001441 -0.006060 Rot= 1.000000 -0.000100 -0.000003 0.000262 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454800510 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062010 -0.000308506 -0.000334895 2 6 -0.000268440 -0.000540875 0.000876333 3 6 -0.000363465 0.000537970 0.000818025 4 6 0.000172975 0.000303001 -0.000308209 5 1 -0.000012902 0.000001874 -0.000013364 6 1 0.000139771 0.000221028 0.000338092 7 1 -0.000043817 -0.000212203 -0.000384926 8 1 0.000871922 0.001163671 0.001381395 9 1 -0.000674108 -0.000768581 -0.001832910 10 1 -0.001556482 -0.001164647 0.000515594 11 1 0.001688912 0.000775145 -0.000986452 12 1 0.000022182 -0.000001755 0.000004967 13 1 -0.000328776 -0.000220588 0.000187225 14 1 0.000290217 0.000214466 -0.000260875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832910 RMS 0.000695538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202645 RMS 0.000561105 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00290 0.01252 0.03776 0.04020 Eigenvalues --- 0.04163 0.04797 0.04821 0.04918 0.05025 Eigenvalues --- 0.07567 0.07605 0.10472 0.12187 0.12664 Eigenvalues --- 0.12806 0.13821 0.14185 0.15815 0.16346 Eigenvalues --- 0.21135 0.21812 0.28145 0.29005 0.30081 Eigenvalues --- 0.32914 0.33054 0.33306 0.33389 0.33458 Eigenvalues --- 0.33578 0.33834 0.33918 0.34383 0.34637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42354700D-04 EMin= 2.61666163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01780900 RMS(Int)= 0.00026890 Iteration 2 RMS(Cart)= 0.00027535 RMS(Int)= 0.00007728 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007728 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 -0.00006 0.00000 -0.00020 -0.00020 2.89780 R2 2.07165 -0.00002 0.00000 -0.00006 -0.00006 2.07159 R3 2.07248 0.00017 0.00000 -0.00002 -0.00002 2.07246 R4 2.07381 -0.00025 0.00000 -0.00025 -0.00025 2.07356 R5 2.91955 -0.00034 0.00000 -0.00261 -0.00261 2.91694 R6 2.07521 -0.00035 0.00000 0.00036 0.00036 2.07557 R7 2.07601 0.00042 0.00000 0.00016 0.00016 2.07617 R8 2.89801 -0.00005 0.00000 0.00007 0.00007 2.89808 R9 2.07518 -0.00035 0.00000 0.00025 0.00025 2.07544 R10 2.07606 0.00041 0.00000 0.00005 0.00005 2.07611 R11 2.07167 -0.00002 0.00000 -0.00004 -0.00004 2.07162 R12 2.07247 0.00017 0.00000 -0.00003 -0.00003 2.07244 R13 2.07381 -0.00025 0.00000 -0.00027 -0.00027 2.07354 A1 1.94640 -0.00003 0.00000 -0.00141 -0.00141 1.94498 A2 1.93396 0.00070 0.00000 -0.00003 -0.00003 1.93393 A3 1.94720 -0.00066 0.00000 0.00165 0.00165 1.94886 A4 1.88067 -0.00022 0.00000 -0.00007 -0.00007 1.88060 A5 1.87634 0.00021 0.00000 -0.00045 -0.00045 1.87589 A6 1.87606 -0.00001 0.00000 0.00031 0.00031 1.87637 A7 1.98065 0.00007 0.00000 0.00125 0.00108 1.98173 A8 1.91484 -0.00109 0.00000 -0.02540 -0.02538 1.88945 A9 1.89396 0.00111 0.00000 0.02548 0.02550 1.91946 A10 1.90939 0.00100 0.00000 -0.00117 -0.00133 1.90806 A11 1.91224 -0.00112 0.00000 -0.00040 -0.00059 1.91165 A12 1.84802 0.00002 0.00000 0.00039 0.00057 1.84860 A13 1.98036 0.00008 0.00000 0.00180 0.00164 1.98200 A14 1.90936 0.00100 0.00000 -0.00106 -0.00121 1.90816 A15 1.91232 -0.00112 0.00000 -0.00149 -0.00168 1.91063 A16 1.91495 -0.00109 0.00000 -0.02512 -0.02509 1.88986 A17 1.89408 0.00110 0.00000 0.02548 0.02550 1.91958 A18 1.84806 0.00002 0.00000 0.00049 0.00067 1.84873 A19 1.94658 -0.00002 0.00000 -0.00084 -0.00084 1.94575 A20 1.93396 0.00070 0.00000 -0.00022 -0.00022 1.93374 A21 1.94728 -0.00065 0.00000 0.00144 0.00144 1.94872 A22 1.88065 -0.00022 0.00000 -0.00020 -0.00020 1.88045 A23 1.87617 0.00020 0.00000 -0.00052 -0.00052 1.87565 A24 1.87597 -0.00001 0.00000 0.00032 0.00032 1.87629 D1 3.09630 -0.00048 0.00000 0.01657 0.01658 3.11288 D2 -1.04523 0.00005 0.00000 -0.00303 -0.00293 -1.04816 D3 0.96629 0.00010 0.00000 -0.00215 -0.00226 0.96403 D4 -1.09190 -0.00031 0.00000 0.01551 0.01552 -1.07637 D5 1.04977 0.00022 0.00000 -0.00409 -0.00399 1.04578 D6 3.06128 0.00028 0.00000 -0.00321 -0.00332 3.05796 D7 0.99780 -0.00029 0.00000 0.01698 0.01699 1.01479 D8 3.13946 0.00024 0.00000 -0.00262 -0.00252 3.13694 D9 -1.13221 0.00029 0.00000 -0.00174 -0.00185 -1.13406 D10 -1.57080 -0.00011 0.00000 0.00000 0.00001 -1.57079 D11 2.56780 0.00050 0.00000 0.03207 0.03208 2.59988 D12 0.54902 0.00054 0.00000 0.03292 0.03290 0.58192 D13 2.56772 0.00050 0.00000 0.03292 0.03293 2.60066 D14 0.42314 0.00112 0.00000 0.06499 0.06501 0.48815 D15 -1.59564 0.00116 0.00000 0.06583 0.06582 -1.52982 D16 0.54901 0.00055 0.00000 0.03334 0.03332 0.58234 D17 -1.59558 0.00116 0.00000 0.06541 0.06540 -1.53017 D18 2.66883 0.00120 0.00000 0.06625 0.06622 2.73505 D19 3.09736 -0.00049 0.00000 0.01335 0.01336 3.11072 D20 -1.09074 -0.00031 0.00000 0.01239 0.01241 -1.07833 D21 0.99889 -0.00029 0.00000 0.01360 0.01362 1.01251 D22 -1.04432 0.00005 0.00000 -0.00550 -0.00540 -1.04972 D23 1.05077 0.00023 0.00000 -0.00645 -0.00636 1.04441 D24 3.14040 0.00024 0.00000 -0.00524 -0.00515 3.13525 D25 0.96737 0.00010 0.00000 -0.00434 -0.00445 0.96292 D26 3.06245 0.00027 0.00000 -0.00530 -0.00541 3.05704 D27 -1.13110 0.00029 0.00000 -0.00408 -0.00420 -1.13530 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.057130 0.001800 NO RMS Displacement 0.017788 0.001200 NO Predicted change in Energy=-2.267875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604239 -0.463886 0.803293 2 6 0 0.591567 0.262820 0.176066 3 6 0 1.958088 -0.262295 0.665461 4 6 0 2.483746 0.463555 1.909947 5 1 0 3.439065 0.043788 2.246008 6 1 0 2.641469 1.528709 1.701876 7 1 0 1.779394 0.391816 2.748244 8 1 0 2.699187 -0.150477 -0.137330 9 1 0 1.886923 -1.340871 0.861913 10 1 0 0.528679 0.150914 -0.914751 11 1 0 0.520682 1.341380 0.372883 12 1 0 -1.555449 -0.045186 0.454539 13 1 0 -0.592611 -1.529297 0.543462 14 1 0 -0.593692 -0.390970 1.898095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533449 0.000000 3 C 2.573938 1.543578 0.000000 4 C 3.408882 2.574292 1.533597 0.000000 5 H 4.322900 3.527163 2.187489 1.096256 0.000000 6 H 3.913120 2.851784 2.179189 1.096687 1.771223 7 H 3.193237 2.836137 2.190383 1.097269 1.768579 8 H 3.449002 2.170505 1.098273 2.148207 2.503090 9 H 2.641672 2.172593 1.098628 2.170375 2.498428 10 H 2.147826 1.098345 2.170489 3.449485 4.297932 11 H 2.170180 1.098660 2.173365 2.643248 3.702608 12 H 1.096238 2.186799 3.526551 4.323438 5.306830 13 H 1.096699 2.179206 2.850657 3.911868 4.650556 14 H 1.097278 2.190356 2.836816 3.193896 4.071017 6 7 8 9 10 6 H 0.000000 7 H 1.769346 0.000000 8 H 2.491120 3.076790 0.000000 9 H 3.083727 2.563593 1.753653 0.000000 10 H 3.634411 3.878125 2.325150 2.688268 0.000000 11 H 2.509792 2.851030 2.689208 3.049629 1.753647 12 H 4.652646 4.071023 4.296896 3.700632 2.501400 13 H 4.599196 3.765388 3.633257 2.506992 2.491342 14 H 3.766953 2.639516 3.878639 2.851217 3.076598 11 12 13 14 11 H 0.000000 12 H 2.497910 0.000000 13 H 3.083716 1.771312 0.000000 14 H 2.563033 1.768727 1.769412 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9122210 4.2188489 3.8994942 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1832285652 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.58D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001565 0.003082 0.004353 Rot= 1.000000 -0.000257 -0.000032 0.000504 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455023950 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090840 0.001699150 0.001867978 2 6 -0.000395630 -0.003047099 -0.002066280 3 6 0.001607484 0.003043596 -0.001314251 4 6 -0.001178778 -0.001657822 0.001421748 5 1 0.000001549 0.000003640 -0.000007127 6 1 -0.000013373 0.000018875 0.000007655 7 1 -0.000003220 -0.000003933 -0.000018147 8 1 -0.000004687 0.000006895 0.000020148 9 1 -0.000010209 -0.000051113 -0.000023110 10 1 0.000012257 0.000003687 0.000049989 11 1 0.000082783 0.000020014 0.000018473 12 1 -0.000037360 -0.000031658 0.000035118 13 1 -0.000000025 -0.000010011 0.000013795 14 1 0.000030050 0.000005781 -0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047099 RMS 0.000974062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287333 RMS 0.000489851 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-04 DEPred=-2.27D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 4.0363D+00 4.8060D-01 Trust test= 9.85D-01 RLast= 1.60D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00290 0.01292 0.03777 0.04022 Eigenvalues --- 0.04173 0.04798 0.04820 0.04917 0.05028 Eigenvalues --- 0.07583 0.07610 0.10365 0.12191 0.12665 Eigenvalues --- 0.12809 0.13839 0.14194 0.15735 0.16351 Eigenvalues --- 0.21128 0.21830 0.28134 0.28998 0.30093 Eigenvalues --- 0.32904 0.33040 0.33303 0.33389 0.33459 Eigenvalues --- 0.33578 0.33830 0.33917 0.34388 0.34636 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.85728105D-07 EMin= 2.61630062D-03 Quartic linear search produced a step of 0.00925. Iteration 1 RMS(Cart)= 0.00087918 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89780 0.00006 0.00000 0.00013 0.00013 2.89793 R2 2.07159 0.00001 0.00000 0.00001 0.00001 2.07160 R3 2.07246 0.00001 0.00000 0.00002 0.00002 2.07248 R4 2.07356 -0.00001 0.00000 -0.00001 -0.00001 2.07355 R5 2.91694 -0.00008 -0.00002 -0.00015 -0.00017 2.91677 R6 2.07557 -0.00005 0.00000 -0.00015 -0.00015 2.07542 R7 2.07617 0.00002 0.00000 0.00005 0.00005 2.07622 R8 2.89808 -0.00004 0.00000 -0.00009 -0.00009 2.89799 R9 2.07544 -0.00002 0.00000 -0.00005 -0.00005 2.07539 R10 2.07611 0.00005 0.00000 0.00011 0.00011 2.07622 R11 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07162 R12 2.07244 0.00001 0.00000 0.00004 0.00004 2.07248 R13 2.07354 -0.00001 0.00000 -0.00001 -0.00001 2.07353 A1 1.94498 0.00009 -0.00001 0.00076 0.00075 1.94573 A2 1.93393 0.00000 0.00000 -0.00011 -0.00011 1.93382 A3 1.94886 -0.00006 0.00002 -0.00046 -0.00045 1.94841 A4 1.88060 -0.00003 0.00000 -0.00003 -0.00003 1.88057 A5 1.87589 -0.00001 0.00000 -0.00002 -0.00003 1.87586 A6 1.87637 0.00001 0.00000 -0.00014 -0.00014 1.87623 A7 1.98173 0.00002 0.00001 -0.00015 -0.00014 1.98159 A8 1.88945 0.00093 -0.00023 0.00045 0.00022 1.88967 A9 1.91946 -0.00087 0.00024 0.00026 0.00050 1.91996 A10 1.90806 -0.00002 -0.00001 0.00001 0.00000 1.90806 A11 1.91165 -0.00003 -0.00001 -0.00066 -0.00066 1.91098 A12 1.84860 0.00000 0.00001 0.00011 0.00011 1.84871 A13 1.98200 -0.00011 0.00002 -0.00074 -0.00072 1.98128 A14 1.90816 0.00002 -0.00001 0.00012 0.00011 1.90826 A15 1.91063 0.00006 -0.00002 0.00025 0.00023 1.91086 A16 1.88986 0.00094 -0.00023 0.00009 -0.00014 1.88972 A17 1.91958 -0.00086 0.00024 0.00028 0.00052 1.92010 A18 1.84873 -0.00003 0.00001 0.00004 0.00005 1.84878 A19 1.94575 0.00001 -0.00001 0.00028 0.00027 1.94602 A20 1.93374 0.00002 0.00000 -0.00002 -0.00002 1.93372 A21 1.94872 -0.00003 0.00001 -0.00024 -0.00023 1.94849 A22 1.88045 0.00000 0.00000 0.00010 0.00010 1.88055 A23 1.87565 0.00001 0.00000 0.00004 0.00003 1.87568 A24 1.87629 0.00000 0.00000 -0.00015 -0.00015 1.87614 D1 3.11288 -0.00045 0.00015 -0.00049 -0.00033 3.11254 D2 -1.04816 0.00019 -0.00003 -0.00024 -0.00027 -1.04842 D3 0.96403 0.00024 -0.00002 0.00028 0.00026 0.96428 D4 -1.07637 -0.00043 0.00014 -0.00010 0.00005 -1.07633 D5 1.04578 0.00021 -0.00004 0.00015 0.00011 1.04589 D6 3.05796 0.00026 -0.00003 0.00067 0.00063 3.05860 D7 1.01479 -0.00046 0.00016 -0.00066 -0.00050 1.01429 D8 3.13694 0.00018 -0.00002 -0.00042 -0.00044 3.13650 D9 -1.13406 0.00024 -0.00002 0.00010 0.00008 -1.13397 D10 -1.57079 0.00229 0.00000 0.00000 0.00000 -1.57079 D11 2.59988 0.00115 0.00030 0.00029 0.00058 2.60047 D12 0.58192 0.00114 0.00030 0.00003 0.00034 0.58225 D13 2.60066 0.00111 0.00030 -0.00049 -0.00019 2.60047 D14 0.48815 -0.00003 0.00060 -0.00020 0.00040 0.48854 D15 -1.52982 -0.00004 0.00061 -0.00046 0.00015 -1.52967 D16 0.58234 0.00114 0.00031 -0.00026 0.00005 0.58239 D17 -1.53017 0.00000 0.00060 0.00003 0.00063 -1.52954 D18 2.73505 -0.00001 0.00061 -0.00023 0.00039 2.73543 D19 3.11072 -0.00043 0.00012 0.00136 0.00148 3.11220 D20 -1.07833 -0.00041 0.00011 0.00165 0.00177 -1.07657 D21 1.01251 -0.00042 0.00013 0.00129 0.00141 1.01392 D22 -1.04972 0.00019 -0.00005 0.00109 0.00105 -1.04867 D23 1.04441 0.00021 -0.00006 0.00139 0.00133 1.04574 D24 3.13525 0.00020 -0.00005 0.00102 0.00098 3.13623 D25 0.96292 0.00022 -0.00004 0.00135 0.00131 0.96422 D26 3.05704 0.00024 -0.00005 0.00164 0.00159 3.05864 D27 -1.13530 0.00023 -0.00004 0.00128 0.00124 -1.13406 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004096 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-2.541239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604123 -0.463534 0.803373 2 6 0 0.591902 0.262789 0.175954 3 6 0 1.958128 -0.262845 0.665329 4 6 0 2.483188 0.463469 1.909739 5 1 0 3.439095 0.045007 2.245746 6 1 0 2.639302 1.528909 1.701816 7 1 0 1.778936 0.390709 2.748027 8 1 0 2.699467 -0.150877 -0.137185 9 1 0 1.886843 -1.341509 0.861590 10 1 0 0.529033 0.151036 -0.914802 11 1 0 0.522162 1.341416 0.372964 12 1 0 -1.555646 -0.044870 0.455416 13 1 0 -0.592731 -1.528967 0.543569 14 1 0 -0.592747 -0.390732 1.898169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533518 0.000000 3 C 2.573803 1.543487 0.000000 4 C 3.408059 2.573567 1.533550 0.000000 5 H 4.322807 3.526751 2.187637 1.096252 0.000000 6 H 3.911116 2.850116 2.179148 1.096707 1.771297 7 H 3.192237 2.835661 2.190176 1.097265 1.768593 8 H 3.449074 2.170485 1.098248 2.148045 2.502755 9 H 2.641806 2.172727 1.098689 2.170758 2.499560 10 H 2.147991 1.098267 2.170351 3.448822 4.297530 11 H 2.170625 1.098686 2.172815 2.641608 3.700876 12 H 1.096244 2.187400 3.526781 4.322690 5.306675 13 H 1.096711 2.179194 2.850399 3.911202 4.650852 14 H 1.097273 2.190093 2.836055 3.192361 4.070187 6 7 8 9 10 6 H 0.000000 7 H 1.769261 0.000000 8 H 2.491431 3.076546 0.000000 9 H 3.084068 2.563370 1.753714 0.000000 10 H 3.632968 3.877630 2.325215 2.688291 0.000000 11 H 2.506647 2.850306 2.688466 3.049458 1.753680 12 H 4.650579 4.070041 4.297488 3.700944 2.502352 13 H 4.597627 3.764252 3.633335 2.506904 2.491507 14 H 3.764268 2.637762 3.877998 2.850761 3.076477 11 12 13 14 11 H 0.000000 12 H 2.499175 0.000000 13 H 3.084021 1.771304 0.000000 14 H 2.563124 1.768709 1.769327 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9079104 4.2205568 3.9009097 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1915389166 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.59D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000041 -0.000043 -0.000175 Rot= 1.000000 0.000037 0.000017 0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455024201 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037632 0.001695943 0.001907314 2 6 -0.000430936 -0.003042759 -0.002079068 3 6 0.001634413 0.003049254 -0.001308051 4 6 -0.001172966 -0.001690620 0.001479727 5 1 0.000001991 -0.000000650 -0.000007080 6 1 0.000003728 -0.000001540 -0.000005346 7 1 0.000005176 0.000000058 -0.000000440 8 1 -0.000007387 -0.000001761 -0.000009109 9 1 0.000003897 -0.000002912 -0.000000218 10 1 -0.000011201 0.000000958 0.000001624 11 1 0.000007959 -0.000003673 0.000003525 12 1 -0.000000319 -0.000000582 0.000008619 13 1 -0.000000791 -0.000000999 0.000004842 14 1 0.000004070 -0.000000715 0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049254 RMS 0.000980605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312157 RMS 0.000494090 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.51D-07 DEPred=-2.54D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 4.69D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00266 0.00289 0.01295 0.03719 0.04049 Eigenvalues --- 0.04180 0.04788 0.04821 0.04951 0.04980 Eigenvalues --- 0.07487 0.07603 0.10257 0.12036 0.12665 Eigenvalues --- 0.12805 0.14137 0.14246 0.15731 0.16319 Eigenvalues --- 0.21333 0.21987 0.28231 0.28942 0.30154 Eigenvalues --- 0.32924 0.33018 0.33304 0.33383 0.33459 Eigenvalues --- 0.33575 0.33825 0.33917 0.34421 0.34668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.96280200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98521 0.01479 Iteration 1 RMS(Cart)= 0.00008760 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R2 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R3 2.07248 0.00000 0.00000 0.00001 0.00001 2.07249 R4 2.07355 0.00000 0.00000 -0.00001 -0.00001 2.07354 R5 2.91677 0.00000 0.00000 0.00000 0.00000 2.91677 R6 2.07542 0.00000 0.00000 -0.00001 0.00000 2.07542 R7 2.07622 0.00000 0.00000 0.00000 -0.00001 2.07621 R8 2.89799 0.00000 0.00000 -0.00001 -0.00001 2.89798 R9 2.07539 0.00000 0.00000 0.00000 0.00001 2.07539 R10 2.07622 0.00000 0.00000 0.00001 0.00001 2.07623 R11 2.07162 0.00000 0.00000 0.00000 0.00000 2.07161 R12 2.07248 0.00000 0.00000 0.00000 0.00000 2.07247 R13 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A1 1.94573 0.00000 -0.00001 0.00002 0.00001 1.94575 A2 1.93382 0.00000 0.00000 -0.00002 -0.00002 1.93380 A3 1.94841 0.00000 0.00001 0.00000 0.00000 1.94841 A4 1.88057 0.00000 0.00000 0.00000 0.00000 1.88056 A5 1.87586 0.00000 0.00000 0.00002 0.00002 1.87587 A6 1.87623 0.00000 0.00000 -0.00001 -0.00001 1.87622 A7 1.98159 0.00001 0.00000 0.00003 0.00003 1.98162 A8 1.88967 0.00092 0.00000 0.00000 0.00000 1.88967 A9 1.91996 -0.00092 -0.00001 0.00003 0.00002 1.91999 A10 1.90806 -0.00002 0.00000 0.00006 0.00006 1.90812 A11 1.91098 0.00002 0.00001 -0.00012 -0.00011 1.91087 A12 1.84871 -0.00001 0.00000 0.00000 0.00000 1.84871 A13 1.98128 0.00002 0.00001 0.00006 0.00007 1.98135 A14 1.90826 -0.00003 0.00000 -0.00005 -0.00005 1.90821 A15 1.91086 0.00003 0.00000 0.00003 0.00002 1.91089 A16 1.88972 0.00093 0.00000 0.00001 0.00001 1.88974 A17 1.92010 -0.00093 -0.00001 -0.00003 -0.00003 1.92007 A18 1.84878 -0.00001 0.00000 -0.00003 -0.00003 1.84875 A19 1.94602 0.00000 0.00000 -0.00002 -0.00002 1.94599 A20 1.93372 0.00000 0.00000 0.00002 0.00003 1.93374 A21 1.94849 0.00000 0.00000 0.00000 0.00000 1.94850 A22 1.88055 0.00000 0.00000 0.00000 0.00000 1.88055 A23 1.87568 0.00000 0.00000 -0.00001 -0.00001 1.87567 A24 1.87614 0.00000 0.00000 0.00001 0.00001 1.87615 D1 3.11254 -0.00043 0.00000 -0.00019 -0.00018 3.11236 D2 -1.04842 0.00021 0.00000 -0.00010 -0.00009 -1.04852 D3 0.96428 0.00022 0.00000 -0.00007 -0.00008 0.96421 D4 -1.07633 -0.00043 0.00000 -0.00019 -0.00019 -1.07652 D5 1.04589 0.00021 0.00000 -0.00010 -0.00010 1.04579 D6 3.05860 0.00022 -0.00001 -0.00008 -0.00009 3.05851 D7 1.01429 -0.00043 0.00001 -0.00022 -0.00022 1.01407 D8 3.13650 0.00021 0.00001 -0.00013 -0.00012 3.13638 D9 -1.13397 0.00022 0.00000 -0.00011 -0.00011 -1.13408 D10 -1.57079 0.00231 0.00000 0.00000 0.00000 -1.57079 D11 2.60047 0.00114 -0.00001 -0.00002 -0.00003 2.60044 D12 0.58225 0.00114 0.00000 0.00003 0.00003 0.58228 D13 2.60047 0.00114 0.00000 -0.00006 -0.00006 2.60041 D14 0.48854 -0.00004 -0.00001 -0.00008 -0.00009 0.48846 D15 -1.52967 -0.00003 0.00000 -0.00003 -0.00003 -1.52970 D16 0.58239 0.00114 0.00000 -0.00003 -0.00003 0.58235 D17 -1.52954 -0.00003 -0.00001 -0.00005 -0.00006 -1.52960 D18 2.73543 -0.00002 -0.00001 0.00000 -0.00001 2.73543 D19 3.11220 -0.00043 -0.00002 -0.00009 -0.00011 3.11209 D20 -1.07657 -0.00043 -0.00003 -0.00009 -0.00011 -1.07668 D21 1.01392 -0.00042 -0.00002 -0.00006 -0.00008 1.01384 D22 -1.04867 0.00021 -0.00002 -0.00011 -0.00012 -1.04880 D23 1.04574 0.00021 -0.00002 -0.00010 -0.00012 1.04562 D24 3.13623 0.00021 -0.00001 -0.00008 -0.00009 3.13614 D25 0.96422 0.00022 -0.00002 -0.00015 -0.00017 0.96405 D26 3.05864 0.00022 -0.00002 -0.00015 -0.00017 3.05847 D27 -1.13406 0.00022 -0.00002 -0.00012 -0.00014 -1.13420 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-5.063903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5435 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4823 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.7996 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6357 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7485 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4788 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5001 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5367 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2702 -DE/DX = 0.0009 ! ! A9 A(1,2,11) 110.0057 -DE/DX = -0.0009 ! ! A10 A(3,2,10) 109.3239 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4914 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9234 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5189 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3354 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4844 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.2732 -DE/DX = 0.0009 ! ! A17 A(4,3,9) 110.0137 -DE/DX = -0.0009 ! ! A18 A(8,3,9) 105.9274 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4985 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7939 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6405 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7476 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4685 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.495 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.3356 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -60.0703 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.2494 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.669 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 59.9251 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.2448 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.1143 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.7084 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.9719 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -89.9999 -DE/DX = 0.0023 ! ! D11 D(1,2,3,8) 148.9957 -DE/DX = 0.0011 ! ! D12 D(1,2,3,9) 33.3607 -DE/DX = 0.0011 ! ! D13 D(10,2,3,4) 148.9959 -DE/DX = 0.0011 ! ! D14 D(10,2,3,8) 27.9915 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -87.6436 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 33.3682 -DE/DX = 0.0011 ! ! D17 D(11,2,3,8) -87.6362 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 156.7288 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.3162 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.6827 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.0935 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -60.0846 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 59.9165 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.6927 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.2459 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.247 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.9767 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937119 RMS(Int)= 0.00636980 Iteration 2 RMS(Cart)= 0.00005149 RMS(Int)= 0.00636971 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636971 Iteration 1 RMS(Cart)= 0.00617584 RMS(Int)= 0.00418988 Iteration 2 RMS(Cart)= 0.00406792 RMS(Int)= 0.00463720 Iteration 3 RMS(Cart)= 0.00267816 RMS(Int)= 0.00533019 Iteration 4 RMS(Cart)= 0.00176265 RMS(Int)= 0.00590084 Iteration 5 RMS(Cart)= 0.00115988 RMS(Int)= 0.00631212 Iteration 6 RMS(Cart)= 0.00076313 RMS(Int)= 0.00659516 Iteration 7 RMS(Cart)= 0.00050206 RMS(Int)= 0.00678604 Iteration 8 RMS(Cart)= 0.00033028 RMS(Int)= 0.00691346 Iteration 9 RMS(Cart)= 0.00021727 RMS(Int)= 0.00699803 Iteration 10 RMS(Cart)= 0.00014292 RMS(Int)= 0.00705398 Iteration 11 RMS(Cart)= 0.00009401 RMS(Int)= 0.00709091 Iteration 12 RMS(Cart)= 0.00006184 RMS(Int)= 0.00711526 Iteration 13 RMS(Cart)= 0.00004068 RMS(Int)= 0.00713130 Iteration 14 RMS(Cart)= 0.00002676 RMS(Int)= 0.00714186 Iteration 15 RMS(Cart)= 0.00001760 RMS(Int)= 0.00714881 Iteration 16 RMS(Cart)= 0.00001158 RMS(Int)= 0.00715339 Iteration 17 RMS(Cart)= 0.00000762 RMS(Int)= 0.00715640 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00715838 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00715968 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00716054 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00716110 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592575 -0.452161 0.817853 2 6 0 0.596220 0.254538 0.155151 3 6 0 1.967965 -0.254594 0.646558 4 6 0 2.465057 0.452114 1.913594 5 1 0 3.420126 0.037332 2.256477 6 1 0 2.612567 1.523197 1.729621 7 1 0 1.748430 0.354765 2.738851 8 1 0 2.707378 -0.137896 -0.157063 9 1 0 1.909030 -1.333131 0.847627 10 1 0 0.535479 0.138053 -0.935230 11 1 0 0.514018 1.333031 0.348064 12 1 0 -1.547846 -0.037205 0.475771 13 1 0 -0.589735 -1.523237 0.581989 14 1 0 -0.563303 -0.354808 1.910441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533568 0.000000 3 C 2.573857 1.543496 0.000000 4 C 3.371569 2.573657 1.533596 0.000000 5 H 4.290805 3.526641 2.187654 1.096252 0.000000 6 H 3.873797 2.855540 2.179238 1.096733 1.771305 7 H 3.133954 2.830749 2.190251 1.097305 1.768619 8 H 3.455274 2.169902 1.098252 2.166669 2.522675 9 H 2.652361 2.173404 1.098701 2.152336 2.479201 10 H 2.166600 1.098266 2.169848 3.455098 4.303292 11 H 2.152246 1.098691 2.173387 2.652065 3.710301 12 H 1.096244 2.187448 3.526663 4.290705 5.277993 13 H 1.096741 2.179257 2.855776 3.873879 4.617171 14 H 1.097308 2.190169 2.831035 3.134022 4.017614 6 7 8 9 10 6 H 0.000000 7 H 1.769325 0.000000 8 H 2.515511 3.090083 0.000000 9 H 3.071072 2.539983 1.753667 0.000000 10 H 3.651623 3.875188 2.323540 2.688792 0.000000 11 H 2.519677 2.862977 2.688793 3.050252 1.753646 12 H 4.616929 4.017537 4.303202 3.710484 2.522277 13 H 4.566460 3.694044 3.651894 2.520026 2.515540 14 H 3.694015 2.556143 3.875433 2.863410 3.089996 11 12 13 14 11 H 0.000000 12 H 2.478939 0.000000 13 H 3.071036 1.771312 0.000000 14 H 2.539772 1.768749 1.769381 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.5960371 4.2921098 3.9233222 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3119478112 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002110 0.001510 -0.005909 Rot= 1.000000 -0.000098 0.000002 0.000281 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455220718 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047920 -0.000338727 -0.000352352 2 6 -0.000271007 -0.000513885 0.000872168 3 6 -0.000359458 0.000515769 0.000820291 4 6 0.000199386 0.000327703 -0.000316496 5 1 -0.000008616 0.000007119 -0.000023068 6 1 0.000136153 0.000222107 0.000344853 7 1 -0.000019781 -0.000194962 -0.000387730 8 1 0.000830047 0.001129715 0.001412888 9 1 -0.000648235 -0.000731748 -0.001837525 10 1 -0.001551891 -0.001132502 0.000567676 11 1 0.001672052 0.000735683 -0.001001844 12 1 0.000024073 -0.000007021 0.000000601 13 1 -0.000326228 -0.000219472 0.000196600 14 1 0.000275584 0.000200219 -0.000296064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837525 RMS 0.000691376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198880 RMS 0.000559100 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00289 0.01294 0.03717 0.04046 Eigenvalues --- 0.04171 0.04788 0.04820 0.04951 0.04979 Eigenvalues --- 0.07481 0.07600 0.10263 0.12034 0.12664 Eigenvalues --- 0.12803 0.14130 0.14245 0.15730 0.16314 Eigenvalues --- 0.21316 0.21988 0.28230 0.28951 0.30140 Eigenvalues --- 0.32925 0.33020 0.33306 0.33383 0.33458 Eigenvalues --- 0.33576 0.33825 0.33918 0.34416 0.34668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29181681D-04 EMin= 2.65705305D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01723211 RMS(Int)= 0.00025092 Iteration 2 RMS(Cart)= 0.00025813 RMS(Int)= 0.00007256 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007256 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 -0.00005 0.00000 -0.00007 -0.00007 2.89795 R2 2.07160 -0.00002 0.00000 -0.00010 -0.00010 2.07150 R3 2.07254 0.00017 0.00000 0.00007 0.00007 2.07262 R4 2.07361 -0.00028 0.00000 -0.00042 -0.00042 2.07319 R5 2.91679 -0.00030 0.00000 -0.00258 -0.00258 2.91420 R6 2.07542 -0.00036 0.00000 0.00013 0.00013 2.07555 R7 2.07622 0.00042 0.00000 0.00024 0.00024 2.07646 R8 2.89808 -0.00004 0.00000 -0.00011 -0.00011 2.89797 R9 2.07540 -0.00036 0.00000 0.00022 0.00022 2.07561 R10 2.07624 0.00042 0.00000 0.00034 0.00034 2.07659 R11 2.07162 -0.00002 0.00000 -0.00009 -0.00009 2.07153 R12 2.07253 0.00018 0.00000 0.00003 0.00003 2.07256 R13 2.07361 -0.00026 0.00000 -0.00029 -0.00029 2.07332 A1 1.94574 -0.00003 0.00000 -0.00063 -0.00063 1.94511 A2 1.93381 0.00070 0.00000 -0.00020 -0.00020 1.93361 A3 1.94842 -0.00064 0.00000 0.00122 0.00122 1.94963 A4 1.88054 -0.00022 0.00000 -0.00019 -0.00019 1.88035 A5 1.87588 0.00021 0.00000 -0.00032 -0.00032 1.87555 A6 1.87623 -0.00002 0.00000 0.00011 0.00011 1.87634 A7 1.98159 0.00014 0.00000 0.00171 0.00157 1.98317 A8 1.91482 -0.00113 0.00000 -0.02456 -0.02453 1.89029 A9 1.89492 0.00111 0.00000 0.02539 0.02542 1.92034 A10 1.90737 0.00098 0.00000 -0.00045 -0.00059 1.90678 A11 1.91175 -0.00114 0.00000 -0.00263 -0.00281 1.90894 A12 1.84866 0.00003 0.00000 0.00059 0.00076 1.84942 A13 1.98133 0.00015 0.00000 0.00215 0.00200 1.98333 A14 1.90745 0.00097 0.00000 -0.00130 -0.00143 1.90602 A15 1.91176 -0.00114 0.00000 -0.00148 -0.00167 1.91009 A16 1.91490 -0.00113 0.00000 -0.02443 -0.02440 1.89050 A17 1.89500 0.00110 0.00000 0.02486 0.02488 1.91988 A18 1.84869 0.00003 0.00000 0.00021 0.00038 1.84907 A19 1.94598 -0.00003 0.00000 -0.00096 -0.00096 1.94502 A20 1.93376 0.00069 0.00000 0.00014 0.00013 1.93389 A21 1.94850 -0.00062 0.00000 0.00130 0.00130 1.94980 A22 1.88053 -0.00023 0.00000 -0.00019 -0.00019 1.88034 A23 1.87567 0.00020 0.00000 -0.00054 -0.00054 1.87513 A24 1.87616 -0.00002 0.00000 0.00023 0.00023 1.87638 D1 3.10075 -0.00047 0.00000 0.01464 0.01465 3.11540 D2 -1.04275 0.00005 0.00000 -0.00306 -0.00297 -1.04572 D3 0.97005 0.00010 0.00000 -0.00155 -0.00166 0.96839 D4 -1.08816 -0.00030 0.00000 0.01384 0.01386 -1.07430 D5 1.05153 0.00022 0.00000 -0.00386 -0.00377 1.04777 D6 3.06433 0.00026 0.00000 -0.00235 -0.00245 3.06187 D7 1.00246 -0.00028 0.00000 0.01465 0.01466 1.01712 D8 -3.14104 0.00025 0.00000 -0.00305 -0.00296 3.13919 D9 -1.12824 0.00029 0.00000 -0.00154 -0.00165 -1.12989 D10 -1.50797 -0.00018 0.00000 0.00000 0.00001 -1.50796 D11 2.63144 0.00046 0.00000 0.03109 0.03110 2.66255 D12 0.61329 0.00051 0.00000 0.03239 0.03238 0.64567 D13 2.63142 0.00046 0.00000 0.03094 0.03095 2.66237 D14 0.48764 0.00110 0.00000 0.06203 0.06205 0.54969 D15 -1.53051 0.00115 0.00000 0.06333 0.06333 -1.46719 D16 0.61336 0.00051 0.00000 0.03195 0.03193 0.64529 D17 -1.53042 0.00115 0.00000 0.06304 0.06303 -1.46739 D18 2.73462 0.00120 0.00000 0.06434 0.06430 2.79892 D19 3.10048 -0.00047 0.00000 0.01396 0.01398 3.11446 D20 -1.08831 -0.00030 0.00000 0.01318 0.01320 -1.07511 D21 1.00223 -0.00028 0.00000 0.01442 0.01444 1.01667 D22 -1.04303 0.00005 0.00000 -0.00443 -0.00434 -1.04737 D23 1.05136 0.00022 0.00000 -0.00521 -0.00512 1.04624 D24 -3.14128 0.00025 0.00000 -0.00397 -0.00388 3.13803 D25 0.96989 0.00009 0.00000 -0.00359 -0.00370 0.96619 D26 3.06428 0.00026 0.00000 -0.00438 -0.00449 3.05979 D27 -1.12836 0.00028 0.00000 -0.00313 -0.00324 -1.13160 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.054809 0.001800 NO RMS Displacement 0.017216 0.001200 NO Predicted change in Energy=-2.196478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595789 -0.448169 0.820244 2 6 0 0.595690 0.255557 0.159287 3 6 0 1.965358 -0.255492 0.650210 4 6 0 2.465921 0.448146 1.917517 5 1 0 3.427182 0.039203 2.249795 6 1 0 2.603354 1.521453 1.738676 7 1 0 1.757748 0.339997 2.748505 8 1 0 2.710954 -0.109583 -0.143016 9 1 0 1.912097 -1.340087 0.818623 10 1 0 0.523033 0.110104 -0.926947 11 1 0 0.530877 1.340025 0.323986 12 1 0 -1.549395 -0.040044 0.465690 13 1 0 -0.587522 -1.521617 0.595368 14 1 0 -0.576695 -0.339493 1.911767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533530 0.000000 3 C 2.574007 1.542131 0.000000 4 C 3.373642 2.574147 1.533538 0.000000 5 H 4.297144 3.526242 2.186881 1.096205 0.000000 6 H 3.867486 2.850908 2.179296 1.096750 1.771158 7 H 3.143014 2.839288 2.191016 1.097154 1.768106 8 H 3.460789 2.167730 1.098367 2.148697 2.502133 9 H 2.661768 2.171112 1.098883 2.170729 2.499236 10 H 2.148513 1.098335 2.168269 3.461224 4.304742 11 H 2.171010 1.098817 2.170215 2.660675 3.713417 12 H 1.096192 2.186927 3.526181 4.297545 5.287308 13 H 1.096781 2.179106 2.850136 3.866725 4.614232 14 H 1.097087 2.190835 2.839123 3.142916 4.035927 6 7 8 9 10 6 H 0.000000 7 H 1.769362 0.000000 8 H 2.492513 3.077599 0.000000 9 H 3.084273 2.563386 1.754156 0.000000 10 H 3.664040 3.884111 2.334483 2.660746 0.000000 11 H 2.515835 2.895438 2.659359 3.055394 1.754309 12 H 4.615635 4.036442 4.304176 3.714377 2.501388 13 H 4.555120 3.688075 3.663195 2.516126 2.492648 14 H 3.688603 2.571276 3.883765 2.896590 3.077311 11 12 13 14 11 H 0.000000 12 H 2.500440 0.000000 13 H 3.084390 1.771179 0.000000 14 H 2.562918 1.768319 1.769305 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6224656 4.2871320 3.9191348 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3005682219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001507 0.002839 0.003900 Rot= 1.000000 -0.000186 0.000005 0.000519 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455437151 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037948 0.001595708 0.001712442 2 6 -0.000386484 -0.002789701 -0.001745369 3 6 0.001518332 0.002723810 -0.001289667 4 6 -0.001124206 -0.001618444 0.001325848 5 1 0.000021456 0.000007624 -0.000013380 6 1 -0.000011126 0.000014765 -0.000002254 7 1 0.000007947 0.000003722 -0.000014328 8 1 0.000015153 0.000015335 0.000030487 9 1 -0.000012713 0.000023413 -0.000015790 10 1 0.000032302 -0.000018414 0.000008225 11 1 -0.000086009 0.000019217 -0.000032595 12 1 -0.000005821 0.000007159 -0.000003000 13 1 -0.000007437 -0.000000938 0.000019764 14 1 0.000000658 0.000016743 0.000019617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789701 RMS 0.000893125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147624 RMS 0.000460006 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-04 DEPred=-2.20D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.0363D+00 4.6285D-01 Trust test= 9.85D-01 RLast= 1.54D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00289 0.01306 0.03719 0.04050 Eigenvalues --- 0.04179 0.04785 0.04820 0.04950 0.04983 Eigenvalues --- 0.07488 0.07605 0.10343 0.12026 0.12665 Eigenvalues --- 0.12806 0.14141 0.14265 0.15709 0.16316 Eigenvalues --- 0.21372 0.21986 0.28229 0.28943 0.30159 Eigenvalues --- 0.32919 0.33017 0.33303 0.33384 0.33457 Eigenvalues --- 0.33575 0.33826 0.33917 0.34420 0.34665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.60085178D-07 EMin= 2.65498886D-03 Quartic linear search produced a step of 0.00743. Iteration 1 RMS(Cart)= 0.00131813 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 -0.00002 0.00000 0.00000 0.00000 2.89795 R2 2.07150 0.00001 0.00000 0.00003 0.00003 2.07154 R3 2.07262 0.00000 0.00000 -0.00001 -0.00001 2.07260 R4 2.07319 0.00002 0.00000 0.00005 0.00005 2.07324 R5 2.91420 -0.00001 -0.00002 -0.00002 -0.00004 2.91417 R6 2.07555 -0.00001 0.00000 0.00002 0.00002 2.07557 R7 2.07646 0.00002 0.00000 0.00000 0.00001 2.07647 R8 2.89797 -0.00001 0.00000 0.00008 0.00008 2.89804 R9 2.07561 -0.00001 0.00000 -0.00006 -0.00006 2.07556 R10 2.07659 -0.00002 0.00000 -0.00011 -0.00011 2.07648 R11 2.07153 0.00001 0.00000 0.00003 0.00003 2.07156 R12 2.07256 0.00001 0.00000 0.00002 0.00002 2.07258 R13 2.07332 -0.00001 0.00000 -0.00002 -0.00003 2.07329 A1 1.94511 -0.00002 0.00000 -0.00016 -0.00016 1.94495 A2 1.93361 0.00002 0.00000 0.00018 0.00018 1.93379 A3 1.94963 -0.00001 0.00001 -0.00005 -0.00004 1.94959 A4 1.88035 0.00000 0.00000 0.00003 0.00003 1.88038 A5 1.87555 0.00001 0.00000 -0.00005 -0.00005 1.87550 A6 1.87634 0.00000 0.00000 0.00004 0.00004 1.87638 A7 1.98317 -0.00005 0.00001 -0.00019 -0.00018 1.98298 A8 1.89029 0.00091 -0.00018 0.00005 -0.00013 1.89016 A9 1.92034 -0.00090 0.00019 -0.00030 -0.00011 1.92023 A10 1.90678 -0.00007 0.00000 -0.00061 -0.00062 1.90617 A11 1.90894 0.00014 -0.00002 0.00109 0.00107 1.91001 A12 1.84942 -0.00002 0.00001 -0.00005 -0.00004 1.84938 A13 1.98333 -0.00012 0.00001 -0.00057 -0.00055 1.98277 A14 1.90602 0.00003 -0.00001 0.00015 0.00013 1.90616 A15 1.91009 0.00006 -0.00001 0.00014 0.00013 1.91022 A16 1.89050 0.00087 -0.00018 -0.00013 -0.00031 1.89018 A17 1.91988 -0.00081 0.00018 0.00020 0.00038 1.92026 A18 1.84907 -0.00002 0.00000 0.00027 0.00027 1.84934 A19 1.94502 0.00001 -0.00001 0.00018 0.00017 1.94519 A20 1.93389 0.00000 0.00000 -0.00017 -0.00016 1.93373 A21 1.94980 -0.00001 0.00001 -0.00002 -0.00001 1.94979 A22 1.88034 0.00000 0.00000 0.00000 0.00000 1.88034 A23 1.87513 0.00001 0.00000 0.00009 0.00009 1.87521 A24 1.87638 0.00000 0.00000 -0.00008 -0.00008 1.87630 D1 3.11540 -0.00036 0.00011 0.00235 0.00245 3.11785 D2 -1.04572 0.00018 -0.00002 0.00148 0.00145 -1.04426 D3 0.96839 0.00018 -0.00001 0.00129 0.00127 0.96966 D4 -1.07430 -0.00035 0.00010 0.00241 0.00251 -1.07179 D5 1.04777 0.00018 -0.00003 0.00154 0.00151 1.04928 D6 3.06187 0.00018 -0.00002 0.00135 0.00133 3.06320 D7 1.01712 -0.00035 0.00011 0.00255 0.00266 1.01978 D8 3.13919 0.00019 -0.00002 0.00168 0.00166 3.14085 D9 -1.12989 0.00019 -0.00001 0.00149 0.00148 -1.12841 D10 -1.50796 0.00215 0.00000 0.00000 0.00000 -1.50796 D11 2.66255 0.00109 0.00023 0.00045 0.00068 2.66322 D12 0.64567 0.00106 0.00024 -0.00004 0.00020 0.64587 D13 2.66237 0.00106 0.00023 0.00051 0.00074 2.66311 D14 0.54969 0.00000 0.00046 0.00095 0.00141 0.55110 D15 -1.46719 -0.00002 0.00047 0.00047 0.00094 -1.46624 D16 0.64529 0.00105 0.00024 0.00030 0.00053 0.64582 D17 -1.46739 -0.00001 0.00047 0.00074 0.00121 -1.46618 D18 2.79892 -0.00004 0.00048 0.00026 0.00074 2.79966 D19 3.11446 -0.00039 0.00010 0.00220 0.00231 3.11677 D20 -1.07511 -0.00039 0.00010 0.00221 0.00231 -1.07280 D21 1.01667 -0.00040 0.00011 0.00198 0.00209 1.01876 D22 -1.04737 0.00020 -0.00003 0.00192 0.00189 -1.04548 D23 1.04624 0.00020 -0.00004 0.00193 0.00189 1.04813 D24 3.13803 0.00019 -0.00003 0.00170 0.00167 3.13970 D25 0.96619 0.00022 -0.00003 0.00227 0.00224 0.96843 D26 3.05979 0.00022 -0.00003 0.00228 0.00225 3.06204 D27 -1.13160 0.00021 -0.00002 0.00205 0.00202 -1.12958 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004507 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-3.325976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595611 -0.447685 0.820453 2 6 0 0.595905 0.255917 0.159437 3 6 0 1.965399 -0.255901 0.649977 4 6 0 2.465757 0.447556 1.917515 5 1 0 3.428031 0.040153 2.248803 6 1 0 2.601075 1.521250 1.739315 7 1 0 1.758353 0.337612 2.748905 8 1 0 2.711179 -0.109455 -0.142936 9 1 0 1.911887 -1.340509 0.817835 10 1 0 0.523354 0.109928 -0.926744 11 1 0 0.530719 1.340452 0.323579 12 1 0 -1.549144 -0.040707 0.464338 13 1 0 -0.586478 -1.521499 0.597399 14 1 0 -0.577615 -0.337111 1.911830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533528 0.000000 3 C 2.573833 1.542110 0.000000 4 C 3.372977 2.573696 1.533578 0.000000 5 H 4.297425 3.526038 2.187048 1.096221 0.000000 6 H 3.865205 2.849173 2.179222 1.096761 1.771181 7 H 3.142732 2.839596 2.191033 1.097140 1.768165 8 H 3.460835 2.167789 1.098338 2.148477 2.501334 9 H 2.661708 2.171146 1.098824 2.171001 2.500518 10 H 2.148420 1.098347 2.167805 3.460741 4.304197 11 H 2.170929 1.098820 2.170987 2.661253 3.713715 12 H 1.096209 2.186821 3.526016 4.297622 5.288017 13 H 1.096774 2.179231 2.848961 3.864715 4.613260 14 H 1.097111 2.190824 2.840033 3.142903 4.037459 6 7 8 9 10 6 H 0.000000 7 H 1.769307 0.000000 8 H 2.492828 3.077416 0.000000 9 H 3.084440 2.562947 1.754264 0.000000 10 H 3.662872 3.884258 2.334323 2.659952 0.000000 11 H 2.514631 2.897409 2.659750 3.056054 1.754295 12 H 4.614065 4.037563 4.303936 3.713917 2.500609 13 H 4.552229 3.685581 3.662855 2.514593 2.493249 14 H 3.686100 2.571516 3.884592 2.898491 3.077251 11 12 13 14 11 H 0.000000 12 H 2.500649 0.000000 13 H 3.084456 1.771207 0.000000 14 H 2.562256 1.768320 1.769345 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6185076 4.2883884 3.9201279 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3049713522 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000041 0.000341 0.000075 Rot= 1.000000 -0.000033 -0.000010 0.000065 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455437502 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001294 0.001639093 0.001738401 2 6 -0.000429570 -0.002954395 -0.001871656 3 6 0.001530207 0.002951440 -0.001199890 4 6 -0.001099671 -0.001650200 0.001341162 5 1 0.000007627 0.000001556 -0.000008529 6 1 0.000003314 0.000003364 -0.000005808 7 1 0.000009264 0.000002741 -0.000004707 8 1 0.000007182 -0.000003401 -0.000005136 9 1 -0.000010402 0.000006187 -0.000005517 10 1 -0.000004497 0.000001895 -0.000000832 11 1 -0.000006622 -0.000001371 -0.000000038 12 1 -0.000004995 -0.000001259 0.000009417 13 1 -0.000003691 0.000001888 0.000007423 14 1 0.000000559 0.000002463 0.000005711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954395 RMS 0.000930297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168787 RMS 0.000463541 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.51D-07 DEPred=-3.33D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.94D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00254 0.00290 0.01337 0.03680 0.04061 Eigenvalues --- 0.04178 0.04780 0.04816 0.04949 0.04964 Eigenvalues --- 0.07466 0.07607 0.10493 0.11654 0.12665 Eigenvalues --- 0.12791 0.14162 0.14236 0.15704 0.16272 Eigenvalues --- 0.21454 0.21993 0.28216 0.28944 0.30149 Eigenvalues --- 0.32932 0.33051 0.33299 0.33366 0.33458 Eigenvalues --- 0.33575 0.33833 0.33919 0.34403 0.34658 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.36893100D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05280 -0.05280 Iteration 1 RMS(Cart)= 0.00013693 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 0.00000 0.00000 -0.00001 -0.00001 2.89794 R2 2.07154 0.00000 0.00000 0.00001 0.00001 2.07154 R3 2.07260 0.00000 0.00000 0.00000 -0.00001 2.07260 R4 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R5 2.91417 0.00000 0.00000 -0.00001 -0.00001 2.91416 R6 2.07557 0.00000 0.00000 0.00001 0.00001 2.07559 R7 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 R8 2.89804 0.00000 0.00000 -0.00001 0.00000 2.89804 R9 2.07556 0.00001 0.00000 0.00002 0.00001 2.07557 R10 2.07648 -0.00001 -0.00001 -0.00001 -0.00002 2.07646 R11 2.07156 0.00000 0.00000 0.00000 0.00001 2.07156 R12 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 R13 2.07329 0.00000 0.00000 -0.00001 -0.00001 2.07328 A1 1.94495 0.00000 -0.00001 0.00001 0.00000 1.94495 A2 1.93379 0.00000 0.00001 0.00002 0.00003 1.93382 A3 1.94959 0.00000 0.00000 0.00001 0.00001 1.94960 A4 1.88038 0.00000 0.00000 -0.00003 -0.00002 1.88036 A5 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87547 A6 1.87638 0.00000 0.00000 0.00001 0.00001 1.87639 A7 1.98298 0.00001 -0.00001 0.00001 0.00000 1.98298 A8 1.89016 0.00087 -0.00001 0.00002 0.00001 1.89017 A9 1.92023 -0.00087 -0.00001 -0.00002 -0.00003 1.92020 A10 1.90617 -0.00003 -0.00003 0.00001 -0.00002 1.90615 A11 1.91001 0.00004 0.00006 0.00001 0.00006 1.91007 A12 1.84938 -0.00001 0.00000 -0.00003 -0.00003 1.84935 A13 1.98277 0.00000 -0.00003 0.00002 -0.00001 1.98277 A14 1.90616 -0.00001 0.00001 0.00010 0.00011 1.90627 A15 1.91022 0.00002 0.00001 -0.00012 -0.00011 1.91011 A16 1.89018 0.00086 -0.00002 0.00001 -0.00001 1.89018 A17 1.92026 -0.00086 0.00002 -0.00001 0.00001 1.92028 A18 1.84934 -0.00001 0.00001 -0.00001 0.00001 1.84935 A19 1.94519 0.00000 0.00001 0.00000 0.00001 1.94520 A20 1.93373 0.00000 -0.00001 -0.00001 -0.00002 1.93372 A21 1.94979 0.00000 0.00000 0.00003 0.00003 1.94982 A22 1.88034 0.00000 0.00000 -0.00002 -0.00002 1.88032 A23 1.87521 0.00000 0.00000 0.00001 0.00001 1.87523 A24 1.87630 0.00000 0.00000 -0.00001 -0.00002 1.87629 D1 3.11785 -0.00040 0.00013 0.00019 0.00032 3.11818 D2 -1.04426 0.00019 0.00008 0.00023 0.00031 -1.04395 D3 0.96966 0.00021 0.00007 0.00020 0.00026 0.96993 D4 -1.07179 -0.00040 0.00013 0.00018 0.00032 -1.07148 D5 1.04928 0.00019 0.00008 0.00022 0.00030 1.04958 D6 3.06320 0.00021 0.00007 0.00018 0.00025 3.06346 D7 1.01978 -0.00040 0.00014 0.00021 0.00035 1.02013 D8 3.14085 0.00020 0.00009 0.00025 0.00034 3.14119 D9 -1.12841 0.00021 0.00008 0.00022 0.00029 -1.12812 D10 -1.50796 0.00217 0.00000 0.00000 0.00000 -1.50796 D11 2.66322 0.00107 0.00004 -0.00010 -0.00006 2.66316 D12 0.64587 0.00107 0.00001 -0.00008 -0.00007 0.64580 D13 2.66311 0.00107 0.00004 -0.00004 0.00000 2.66310 D14 0.55110 -0.00003 0.00007 -0.00014 -0.00007 0.55104 D15 -1.46624 -0.00003 0.00005 -0.00012 -0.00007 -1.46632 D16 0.64582 0.00107 0.00003 -0.00002 0.00001 0.64583 D17 -1.46618 -0.00003 0.00006 -0.00012 -0.00006 -1.46624 D18 2.79966 -0.00002 0.00004 -0.00010 -0.00006 2.79959 D19 3.11677 -0.00041 0.00012 -0.00003 0.00009 3.11686 D20 -1.07280 -0.00041 0.00012 -0.00006 0.00006 -1.07274 D21 1.01876 -0.00041 0.00011 -0.00006 0.00005 1.01881 D22 -1.04548 0.00020 0.00010 0.00012 0.00022 -1.04526 D23 1.04813 0.00020 0.00010 0.00009 0.00019 1.04832 D24 3.13970 0.00020 0.00009 0.00009 0.00018 3.13987 D25 0.96843 0.00021 0.00012 0.00011 0.00023 0.96866 D26 3.06204 0.00021 0.00012 0.00008 0.00020 3.06224 D27 -1.12958 0.00021 0.00011 0.00008 0.00019 -1.12939 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-5.321121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4373 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.7981 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7034 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7379 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4584 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5087 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6166 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2981 -DE/DX = 0.0009 ! ! A9 A(1,2,11) 110.021 -DE/DX = -0.0009 ! ! A10 A(3,2,10) 109.2154 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4355 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9618 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6045 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2147 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4476 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.2996 -DE/DX = 0.0009 ! ! A17 A(4,3,9) 110.023 -DE/DX = -0.0009 ! ! A18 A(8,3,9) 105.9596 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4513 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7946 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7149 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7356 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4418 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5042 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 178.6398 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -59.8319 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.5575 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.4092 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 60.1191 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.5085 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.429 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) 179.9573 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.6533 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -86.3999 -DE/DX = 0.0022 ! ! D11 D(1,2,3,8) 152.5914 -DE/DX = 0.0011 ! ! D12 D(1,2,3,9) 37.0058 -DE/DX = 0.0011 ! ! D13 D(10,2,3,4) 152.5847 -DE/DX = 0.0011 ! ! D14 D(10,2,3,8) 31.576 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -84.0096 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 37.0028 -DE/DX = 0.0011 ! ! D17 D(11,2,3,8) -84.006 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 160.4085 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.5778 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.4671 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.3707 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -59.9016 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.0535 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) 179.8913 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.487 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.442 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.7201 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00935908 RMS(Int)= 0.00637042 Iteration 2 RMS(Cart)= 0.00005054 RMS(Int)= 0.00637034 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637034 Iteration 1 RMS(Cart)= 0.00616842 RMS(Int)= 0.00419111 Iteration 2 RMS(Cart)= 0.00406357 RMS(Int)= 0.00463846 Iteration 3 RMS(Cart)= 0.00267572 RMS(Int)= 0.00533170 Iteration 4 RMS(Cart)= 0.00176134 RMS(Int)= 0.00590270 Iteration 5 RMS(Cart)= 0.00115921 RMS(Int)= 0.00631432 Iteration 6 RMS(Cart)= 0.00076283 RMS(Int)= 0.00659767 Iteration 7 RMS(Cart)= 0.00050195 RMS(Int)= 0.00678879 Iteration 8 RMS(Cart)= 0.00033027 RMS(Int)= 0.00691640 Iteration 9 RMS(Cart)= 0.00021730 RMS(Int)= 0.00700111 Iteration 10 RMS(Cart)= 0.00014297 RMS(Int)= 0.00705716 Iteration 11 RMS(Cart)= 0.00009407 RMS(Int)= 0.00709416 Iteration 12 RMS(Cart)= 0.00006189 RMS(Int)= 0.00711857 Iteration 13 RMS(Cart)= 0.00004072 RMS(Int)= 0.00713465 Iteration 14 RMS(Cart)= 0.00002679 RMS(Int)= 0.00714524 Iteration 15 RMS(Cart)= 0.00001762 RMS(Int)= 0.00715221 Iteration 16 RMS(Cart)= 0.00001160 RMS(Int)= 0.00715680 Iteration 17 RMS(Cart)= 0.00000763 RMS(Int)= 0.00715982 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.00716181 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00716311 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00716397 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00716454 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583825 -0.435956 0.834682 2 6 0 0.599966 0.247370 0.139307 3 6 0 1.975061 -0.247285 0.631804 4 6 0 2.447652 0.435783 1.921019 5 1 0 3.409417 0.032649 2.258961 6 1 0 2.573208 1.514387 1.766719 7 1 0 1.728868 0.300899 2.738907 8 1 0 2.718586 -0.095848 -0.162301 9 1 0 1.934265 -1.331666 0.804624 10 1 0 0.529982 0.096371 -0.946365 11 1 0 0.521628 1.331681 0.299156 12 1 0 -1.541234 -0.033429 0.483926 13 1 0 -0.582185 -1.514687 0.636428 14 1 0 -0.548581 -0.300266 1.922837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533571 0.000000 3 C 2.573840 1.542116 0.000000 4 C 3.336152 2.573702 1.533624 0.000000 5 H 4.265459 3.525911 2.187095 1.096227 0.000000 6 H 3.826145 2.854380 2.179289 1.096795 1.771185 7 H 3.085057 2.834643 2.191119 1.097172 1.768206 8 H 3.466348 2.167329 1.098347 2.167086 2.521164 9 H 2.672822 2.171717 1.098823 2.152621 2.480428 10 H 2.167040 1.098354 2.167248 3.466201 4.309213 11 H 2.152523 1.098826 2.171694 2.672572 3.723929 12 H 1.096216 2.186858 3.525894 4.265749 5.259664 13 H 1.096799 2.179325 2.854091 3.825496 4.578182 14 H 1.097149 2.190901 2.835197 3.085318 3.986171 6 7 8 9 10 6 H 0.000000 7 H 1.769354 0.000000 8 H 2.516964 3.090948 0.000000 9 H 3.071464 2.539470 1.754238 0.000000 10 H 3.680538 3.880771 2.332743 2.660312 0.000000 11 H 2.529051 2.910726 2.660339 3.056870 1.754247 12 H 4.579293 3.986262 4.309011 3.723890 2.520420 13 H 4.517671 3.613549 3.680511 2.528697 2.517470 14 H 3.614265 2.492818 3.881233 2.911822 3.090783 11 12 13 14 11 H 0.000000 12 H 2.480537 0.000000 13 H 3.071476 1.771202 0.000000 14 H 2.538689 1.768340 1.769405 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3230287 4.3621573 3.9425677 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4301498495 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.002047 0.001695 -0.005703 Rot= 1.000000 -0.000118 -0.000003 0.000308 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455603395 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030627 -0.000460532 -0.000462269 2 6 -0.000255330 -0.000316992 0.000976413 3 6 -0.000435094 0.000323552 0.000885434 4 6 0.000284976 0.000445334 -0.000385816 5 1 -0.000002494 0.000014647 -0.000031183 6 1 0.000132723 0.000224600 0.000355018 7 1 0.000012862 -0.000183475 -0.000396720 8 1 0.000794882 0.001094010 0.001444119 9 1 -0.000628863 -0.000695234 -0.001837124 10 1 -0.001544286 -0.001095040 0.000615346 11 1 0.001650939 0.000700701 -0.001022101 12 1 0.000023924 -0.000013048 -0.000005929 13 1 -0.000322561 -0.000219143 0.000202576 14 1 0.000257696 0.000180619 -0.000337763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837124 RMS 0.000694151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237626 RMS 0.000561375 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00290 0.01336 0.03679 0.04057 Eigenvalues --- 0.04168 0.04780 0.04816 0.04949 0.04963 Eigenvalues --- 0.07460 0.07604 0.10499 0.11654 0.12664 Eigenvalues --- 0.12790 0.14154 0.14234 0.15703 0.16267 Eigenvalues --- 0.21436 0.21996 0.28215 0.28953 0.30134 Eigenvalues --- 0.32933 0.33055 0.33301 0.33365 0.33457 Eigenvalues --- 0.33576 0.33833 0.33920 0.34397 0.34657 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15295037D-04 EMin= 2.53733190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01774594 RMS(Int)= 0.00024276 Iteration 2 RMS(Cart)= 0.00025249 RMS(Int)= 0.00006829 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006829 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89803 -0.00005 0.00000 -0.00017 -0.00017 2.89786 R2 2.07155 -0.00002 0.00000 -0.00002 -0.00002 2.07153 R3 2.07265 0.00018 0.00000 0.00006 0.00006 2.07271 R4 2.07331 -0.00031 0.00000 -0.00051 -0.00051 2.07280 R5 2.91418 -0.00024 0.00000 -0.00240 -0.00240 2.91177 R6 2.07559 -0.00036 0.00000 0.00019 0.00019 2.07578 R7 2.07648 0.00042 0.00000 0.00031 0.00031 2.07679 R8 2.89813 -0.00002 0.00000 -0.00010 -0.00010 2.89803 R9 2.07557 -0.00036 0.00000 0.00023 0.00023 2.07581 R10 2.07648 0.00042 0.00000 0.00026 0.00026 2.07673 R11 2.07157 -0.00002 0.00000 -0.00003 -0.00003 2.07154 R12 2.07264 0.00019 0.00000 0.00017 0.00017 2.07281 R13 2.07335 -0.00028 0.00000 -0.00047 -0.00047 2.07289 A1 1.94494 -0.00004 0.00000 -0.00086 -0.00086 1.94408 A2 1.93384 0.00069 0.00000 0.00025 0.00025 1.93409 A3 1.94961 -0.00062 0.00000 0.00130 0.00130 1.95091 A4 1.88033 -0.00022 0.00000 -0.00040 -0.00040 1.87993 A5 1.87548 0.00020 0.00000 -0.00053 -0.00053 1.87495 A6 1.87639 -0.00002 0.00000 0.00018 0.00018 1.87658 A7 1.98294 0.00023 0.00000 0.00202 0.00188 1.98483 A8 1.91533 -0.00123 0.00000 -0.02393 -0.02390 1.89143 A9 1.89515 0.00115 0.00000 0.02434 0.02436 1.91951 A10 1.90540 0.00095 0.00000 -0.00087 -0.00100 1.90440 A11 1.91096 -0.00116 0.00000 -0.00193 -0.00210 1.90885 A12 1.84929 0.00005 0.00000 0.00037 0.00053 1.84983 A13 1.98273 0.00026 0.00000 0.00232 0.00218 1.98491 A14 1.90552 0.00094 0.00000 -0.00036 -0.00048 1.90504 A15 1.91099 -0.00117 0.00000 -0.00260 -0.00278 1.90821 A16 1.91534 -0.00124 0.00000 -0.02404 -0.02401 1.89133 A17 1.89523 0.00114 0.00000 0.02427 0.02430 1.91952 A18 1.84929 0.00005 0.00000 0.00039 0.00055 1.84985 A19 1.94519 -0.00004 0.00000 -0.00100 -0.00100 1.94420 A20 1.93373 0.00069 0.00000 0.00010 0.00010 1.93384 A21 1.94982 -0.00060 0.00000 0.00156 0.00156 1.95138 A22 1.88030 -0.00023 0.00000 -0.00045 -0.00045 1.87985 A23 1.87523 0.00019 0.00000 -0.00036 -0.00036 1.87487 A24 1.87629 -0.00003 0.00000 0.00010 0.00010 1.87639 D1 3.10654 -0.00043 0.00000 0.01808 0.01810 3.12464 D2 -1.03818 0.00005 0.00000 0.00049 0.00058 -1.03760 D3 0.97578 0.00008 0.00000 0.00150 0.00140 0.97718 D4 -1.08314 -0.00026 0.00000 0.01718 0.01720 -1.06594 D5 1.05533 0.00021 0.00000 -0.00041 -0.00032 1.05500 D6 3.06929 0.00024 0.00000 0.00060 0.00050 3.06978 D7 1.00850 -0.00024 0.00000 0.01845 0.01847 1.02697 D8 -3.13623 0.00024 0.00000 0.00086 0.00095 -3.13528 D9 -1.12227 0.00027 0.00000 0.00187 0.00177 -1.12050 D10 -1.44514 -0.00037 0.00000 0.00000 0.00001 -1.44513 D11 2.69417 0.00035 0.00000 0.02977 0.02979 2.72396 D12 0.67681 0.00041 0.00000 0.03095 0.03093 0.70774 D13 2.69412 0.00036 0.00000 0.03022 0.03023 2.72435 D14 0.55024 0.00108 0.00000 0.05999 0.06001 0.61025 D15 -1.46712 0.00114 0.00000 0.06116 0.06116 -1.40596 D16 0.67684 0.00042 0.00000 0.03133 0.03131 0.70815 D17 -1.46704 0.00114 0.00000 0.06110 0.06110 -1.40594 D18 2.79879 0.00120 0.00000 0.06228 0.06224 2.86103 D19 3.10523 -0.00043 0.00000 0.01643 0.01645 3.12168 D20 -1.08440 -0.00027 0.00000 0.01527 0.01529 -1.06911 D21 1.00718 -0.00024 0.00000 0.01651 0.01653 1.02371 D22 -1.03949 0.00005 0.00000 -0.00036 -0.00028 -1.03977 D23 1.05407 0.00021 0.00000 -0.00152 -0.00144 1.05263 D24 -3.13754 0.00024 0.00000 -0.00028 -0.00020 -3.13774 D25 0.97451 0.00008 0.00000 0.00058 0.00047 0.97499 D26 3.06807 0.00023 0.00000 -0.00058 -0.00069 3.06739 D27 -1.12354 0.00027 0.00000 0.00066 0.00055 -1.12299 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.054344 0.001800 NO RMS Displacement 0.017726 0.001200 NO Predicted change in Energy=-2.123382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587218 -0.431603 0.836737 2 6 0 0.599442 0.248749 0.143536 3 6 0 1.972598 -0.248170 0.635179 4 6 0 2.449118 0.431168 1.924859 5 1 0 3.418226 0.035695 2.250606 6 1 0 2.562614 1.512066 1.776747 7 1 0 1.740390 0.283608 2.748979 8 1 0 2.722074 -0.069027 -0.147656 9 1 0 1.936266 -1.337482 0.775867 10 1 0 0.518043 0.069889 -0.937200 11 1 0 0.537345 1.338007 0.275594 12 1 0 -1.542885 -0.038207 0.471217 13 1 0 -0.578888 -1.512753 0.652122 14 1 0 -0.564315 -0.281941 1.923118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533483 0.000000 3 C 2.574283 1.540844 0.000000 4 C 3.338820 2.574430 1.533573 0.000000 5 H 4.273286 3.525716 2.186326 1.096212 0.000000 6 H 3.818758 2.849104 2.179387 1.096886 1.770956 7 H 3.096120 2.844523 2.191999 1.096925 1.767759 8 H 3.471585 2.165950 1.098471 2.149424 2.499451 9 H 2.681845 2.168657 1.098960 2.170559 2.501334 10 H 2.149407 1.098457 2.165472 3.471449 4.309795 11 H 2.170493 1.098989 2.169150 2.682779 3.727755 12 H 1.096205 2.186158 3.525563 4.274281 5.271082 13 H 1.096831 2.179452 2.847725 3.816741 4.574905 14 H 1.096881 2.191546 2.845322 3.096661 4.008587 6 7 8 9 10 6 H 0.000000 7 H 1.769293 0.000000 8 H 2.495719 3.078726 0.000000 9 H 3.084477 2.561147 1.754813 0.000000 10 H 3.691295 3.889438 2.345299 2.631853 0.000000 11 H 2.526949 2.945625 2.632855 3.060309 1.754812 12 H 4.578524 4.008948 4.309737 3.726315 2.498550 13 H 4.503704 3.605936 3.690574 2.524288 2.496790 14 H 3.607987 2.512679 3.890218 2.946737 3.078426 11 12 13 14 11 H 0.000000 12 H 2.501918 0.000000 13 H 3.084572 1.770962 0.000000 14 H 2.559731 1.767773 1.769334 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3512174 4.3557379 3.9374651 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4124633871 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001412 0.003334 0.003810 Rot= 1.000000 -0.000255 -0.000014 0.000576 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455813528 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022444 0.001481939 0.001464552 2 6 -0.000356855 -0.002524711 -0.001625824 3 6 0.001285737 0.002513868 -0.000984409 4 6 -0.000902078 -0.001425442 0.001094471 5 1 -0.000000633 -0.000000282 -0.000012501 6 1 -0.000008273 -0.000005356 0.000006591 7 1 -0.000019305 -0.000025439 0.000002979 8 1 -0.000056149 0.000031089 0.000015360 9 1 0.000055588 -0.000021847 0.000001193 10 1 -0.000008648 -0.000015575 0.000034463 11 1 -0.000019570 0.000008739 -0.000017648 12 1 0.000013152 0.000004833 -0.000002137 13 1 0.000009407 -0.000020983 0.000006664 14 1 0.000030070 -0.000000834 0.000016248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524711 RMS 0.000794101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886618 RMS 0.000403935 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-04 DEPred=-2.12D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.0363D+00 4.5305D-01 Trust test= 9.90D-01 RLast= 1.51D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00290 0.01341 0.03678 0.04061 Eigenvalues --- 0.04177 0.04778 0.04814 0.04949 0.04963 Eigenvalues --- 0.07469 0.07609 0.10579 0.11666 0.12665 Eigenvalues --- 0.12793 0.14163 0.14253 0.15671 0.16272 Eigenvalues --- 0.21486 0.21993 0.28217 0.28945 0.30152 Eigenvalues --- 0.32929 0.33034 0.33300 0.33365 0.33457 Eigenvalues --- 0.33575 0.33836 0.33919 0.34402 0.34657 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60780357D-07 EMin= 2.53823997D-03 Quartic linear search produced a step of 0.01085. Iteration 1 RMS(Cart)= 0.00085540 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 -0.00001 0.00000 0.00004 0.00004 2.89790 R2 2.07153 -0.00001 0.00000 -0.00003 -0.00003 2.07150 R3 2.07271 0.00002 0.00000 0.00005 0.00005 2.07276 R4 2.07280 0.00001 -0.00001 0.00004 0.00004 2.07284 R5 2.91177 0.00001 -0.00003 0.00005 0.00002 2.91180 R6 2.07578 -0.00003 0.00000 -0.00008 -0.00008 2.07570 R7 2.07679 0.00001 0.00000 -0.00002 -0.00002 2.07677 R8 2.89803 -0.00001 0.00000 0.00006 0.00006 2.89809 R9 2.07581 -0.00005 0.00000 -0.00011 -0.00011 2.07570 R10 2.07673 0.00002 0.00000 0.00000 0.00000 2.07674 R11 2.07154 -0.00001 0.00000 -0.00002 -0.00002 2.07152 R12 2.07281 -0.00001 0.00000 -0.00003 -0.00003 2.07278 R13 2.07289 0.00002 -0.00001 0.00007 0.00007 2.07296 A1 1.94408 -0.00001 -0.00001 0.00001 0.00000 1.94408 A2 1.93409 0.00000 0.00000 -0.00008 -0.00008 1.93401 A3 1.95091 -0.00003 0.00001 -0.00019 -0.00018 1.95073 A4 1.87993 0.00001 0.00000 0.00014 0.00013 1.88007 A5 1.87495 0.00003 -0.00001 0.00019 0.00018 1.87513 A6 1.87658 0.00001 0.00000 -0.00004 -0.00004 1.87654 A7 1.98483 -0.00004 0.00002 -0.00022 -0.00020 1.98463 A8 1.89143 0.00077 -0.00026 0.00001 -0.00025 1.89117 A9 1.91951 -0.00075 0.00026 -0.00002 0.00025 1.91976 A10 1.90440 -0.00001 -0.00001 -0.00021 -0.00023 1.90418 A11 1.90885 0.00006 -0.00002 0.00036 0.00033 1.90919 A12 1.84983 -0.00001 0.00001 0.00010 0.00011 1.84993 A13 1.98491 -0.00006 0.00002 -0.00033 -0.00030 1.98461 A14 1.90504 -0.00005 -0.00001 -0.00055 -0.00056 1.90448 A15 1.90821 0.00011 -0.00003 0.00078 0.00075 1.90897 A16 1.89133 0.00079 -0.00026 0.00004 -0.00022 1.89111 A17 1.91952 -0.00076 0.00026 -0.00005 0.00022 1.91974 A18 1.84985 -0.00001 0.00001 0.00012 0.00013 1.84997 A19 1.94420 0.00000 -0.00001 0.00008 0.00007 1.94427 A20 1.93384 0.00002 0.00000 0.00005 0.00005 1.93389 A21 1.95138 -0.00004 0.00002 -0.00027 -0.00025 1.95113 A22 1.87985 0.00000 0.00000 0.00009 0.00008 1.87993 A23 1.87487 0.00001 0.00000 0.00001 0.00001 1.87487 A24 1.87639 0.00001 0.00000 0.00005 0.00005 1.87644 D1 3.12464 -0.00034 0.00020 0.00022 0.00041 3.12505 D2 -1.03760 0.00016 0.00001 -0.00020 -0.00019 -1.03779 D3 0.97718 0.00017 0.00002 -0.00008 -0.00007 0.97711 D4 -1.06594 -0.00033 0.00019 0.00034 0.00052 -1.06541 D5 1.05500 0.00017 0.00000 -0.00007 -0.00008 1.05493 D6 3.06978 0.00018 0.00001 0.00004 0.00004 3.06983 D7 1.02697 -0.00034 0.00020 0.00010 0.00030 1.02727 D8 -3.13528 0.00016 0.00001 -0.00031 -0.00030 -3.13557 D9 -1.12050 0.00017 0.00002 -0.00020 -0.00018 -1.12067 D10 -1.44513 0.00189 0.00000 0.00000 0.00000 -1.44513 D11 2.72396 0.00095 0.00032 0.00057 0.00089 2.72485 D12 0.70774 0.00093 0.00034 0.00030 0.00064 0.70838 D13 2.72435 0.00094 0.00033 0.00029 0.00062 2.72497 D14 0.61025 0.00000 0.00065 0.00086 0.00152 0.61177 D15 -1.40596 -0.00001 0.00066 0.00060 0.00126 -1.40470 D16 0.70815 0.00093 0.00034 0.00010 0.00043 0.70859 D17 -1.40594 -0.00001 0.00066 0.00067 0.00133 -1.40461 D18 2.86103 -0.00002 0.00068 0.00040 0.00107 2.86210 D19 3.12168 -0.00032 0.00018 0.00175 0.00193 3.12361 D20 -1.06911 -0.00031 0.00017 0.00195 0.00212 -1.06699 D21 1.02371 -0.00031 0.00018 0.00187 0.00205 1.02575 D22 -1.03977 0.00015 0.00000 0.00086 0.00086 -1.03891 D23 1.05263 0.00016 -0.00002 0.00106 0.00105 1.05368 D24 -3.13774 0.00016 0.00000 0.00097 0.00097 -3.13677 D25 0.97499 0.00016 0.00001 0.00100 0.00100 0.97599 D26 3.06739 0.00018 -0.00001 0.00120 0.00119 3.06858 D27 -1.12299 0.00017 0.00001 0.00111 0.00112 -1.12187 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003716 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.968459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587186 -0.431150 0.836837 2 6 0 0.599608 0.248842 0.143464 3 6 0 1.972548 -0.248602 0.635219 4 6 0 2.448900 0.430914 1.924903 5 1 0 3.418736 0.036707 2.249984 6 1 0 2.560648 1.512040 1.777250 7 1 0 1.740733 0.281811 2.749276 8 1 0 2.721838 -0.068753 -0.147554 9 1 0 1.936747 -1.337972 0.775608 10 1 0 0.518168 0.069255 -0.937106 11 1 0 0.537778 1.338181 0.274877 12 1 0 -1.542776 -0.037827 0.471079 13 1 0 -0.578788 -1.512406 0.652695 14 1 0 -0.564143 -0.281042 1.923174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533504 0.000000 3 C 2.574142 1.540856 0.000000 4 C 3.338392 2.574210 1.533603 0.000000 5 H 4.273557 3.525608 2.186396 1.096202 0.000000 6 H 3.816965 2.847913 2.179440 1.096869 1.770989 7 H 3.095955 2.844910 2.191874 1.096961 1.767785 8 H 3.471311 2.165507 1.098415 2.149242 2.498995 9 H 2.682595 2.169223 1.098962 2.170746 2.501963 10 H 2.149206 1.098414 2.165285 3.471256 4.309512 11 H 2.170686 1.098978 2.169399 2.682929 3.727573 12 H 1.096191 2.186165 3.525460 4.273968 5.271306 13 H 1.096856 2.179433 2.847248 3.816006 4.575072 14 H 1.096901 2.191452 2.845115 3.096015 4.008877 6 7 8 9 10 6 H 0.000000 7 H 1.769339 0.000000 8 H 2.495949 3.078488 0.000000 9 H 3.084657 2.560758 1.754854 0.000000 10 H 3.690675 3.889634 2.344910 2.631737 0.000000 11 H 2.525738 2.947146 2.632115 3.060987 1.754840 12 H 4.576708 4.009212 4.309362 3.726956 2.498388 13 H 4.501994 3.604863 3.690348 2.524570 2.496484 14 H 3.605656 2.512309 3.889814 2.947619 3.078198 11 12 13 14 11 H 0.000000 12 H 2.502119 0.000000 13 H 3.084690 1.771057 0.000000 14 H 2.559882 1.767896 1.769347 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3483436 4.3566123 3.9381320 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4152519818 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000026 0.000146 -0.000024 Rot= 1.000000 0.000015 0.000013 0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455813735 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003177 0.001500065 0.001491222 2 6 -0.000394475 -0.002692386 -0.001623525 3 6 0.001331916 0.002694431 -0.000997068 4 6 -0.000943084 -0.001492791 0.001132010 5 1 0.000003117 -0.000003443 -0.000008590 6 1 -0.000000869 -0.000002855 -0.000001559 7 1 0.000005815 -0.000004537 0.000001372 8 1 -0.000006228 0.000001574 -0.000007850 9 1 0.000006555 0.000000126 -0.000002454 10 1 -0.000010537 0.000005628 -0.000003126 11 1 -0.000000837 -0.000002287 0.000004030 12 1 0.000000773 -0.000000370 0.000007981 13 1 0.000000359 -0.000000102 0.000003016 14 1 0.000004318 -0.000003050 0.000004539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694431 RMS 0.000830122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001913297 RMS 0.000409011 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-07 DEPred=-1.97D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.46D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00248 0.00285 0.01354 0.03633 0.04092 Eigenvalues --- 0.04175 0.04777 0.04807 0.04917 0.04963 Eigenvalues --- 0.07470 0.07599 0.10515 0.11423 0.12665 Eigenvalues --- 0.12774 0.14163 0.14426 0.15711 0.16263 Eigenvalues --- 0.21602 0.21970 0.28193 0.28952 0.30165 Eigenvalues --- 0.32931 0.33187 0.33291 0.33353 0.33460 Eigenvalues --- 0.33577 0.33819 0.33922 0.34402 0.34710 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.39718689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04663 -0.04663 Iteration 1 RMS(Cart)= 0.00014957 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89790 0.00000 0.00000 0.00000 0.00000 2.89791 R2 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 R3 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R4 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R5 2.91180 0.00000 0.00000 0.00001 0.00001 2.91181 R6 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 R7 2.07677 0.00000 0.00000 -0.00001 -0.00001 2.07676 R8 2.89809 0.00000 0.00000 0.00000 0.00000 2.89809 R9 2.07570 0.00000 0.00000 0.00001 0.00000 2.07570 R10 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R11 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R12 2.07278 0.00000 0.00000 -0.00001 -0.00001 2.07278 R13 2.07296 0.00000 0.00000 0.00000 0.00001 2.07296 A1 1.94408 0.00000 0.00000 -0.00001 -0.00001 1.94407 A2 1.93401 0.00000 0.00000 -0.00001 -0.00001 1.93400 A3 1.95073 0.00000 -0.00001 0.00001 0.00000 1.95073 A4 1.88007 0.00000 0.00001 0.00000 0.00001 1.88007 A5 1.87513 0.00000 0.00001 0.00001 0.00002 1.87515 A6 1.87654 0.00000 0.00000 0.00000 0.00000 1.87654 A7 1.98463 0.00001 -0.00001 0.00005 0.00004 1.98467 A8 1.89117 0.00076 -0.00001 0.00001 -0.00001 1.89117 A9 1.91976 -0.00076 0.00001 -0.00002 -0.00001 1.91975 A10 1.90418 -0.00002 -0.00001 0.00004 0.00003 1.90421 A11 1.90919 0.00002 0.00002 -0.00006 -0.00004 1.90915 A12 1.84993 -0.00001 0.00000 -0.00003 -0.00002 1.84991 A13 1.98461 0.00001 -0.00001 0.00003 0.00001 1.98462 A14 1.90448 -0.00003 -0.00003 -0.00003 -0.00006 1.90442 A15 1.90897 0.00004 0.00004 0.00005 0.00008 1.90905 A16 1.89111 0.00077 -0.00001 0.00001 0.00000 1.89111 A17 1.91974 -0.00077 0.00001 -0.00004 -0.00002 1.91972 A18 1.84997 -0.00001 0.00001 -0.00002 -0.00002 1.84996 A19 1.94427 0.00000 0.00000 -0.00003 -0.00002 1.94425 A20 1.93389 0.00000 0.00000 0.00001 0.00001 1.93390 A21 1.95113 0.00000 -0.00001 0.00001 0.00000 1.95113 A22 1.87993 0.00000 0.00000 0.00002 0.00003 1.87996 A23 1.87487 0.00000 0.00000 -0.00002 -0.00002 1.87486 A24 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 D1 3.12505 -0.00036 0.00002 -0.00002 0.00000 3.12505 D2 -1.03779 0.00017 -0.00001 0.00007 0.00006 -1.03773 D3 0.97711 0.00018 0.00000 0.00003 0.00003 0.97714 D4 -1.06541 -0.00036 0.00002 -0.00003 -0.00001 -1.06542 D5 1.05493 0.00017 0.00000 0.00006 0.00006 1.05498 D6 3.06983 0.00018 0.00000 0.00002 0.00003 3.06985 D7 1.02727 -0.00036 0.00001 -0.00003 -0.00002 1.02725 D8 -3.13557 0.00017 -0.00001 0.00006 0.00005 -3.13553 D9 -1.12067 0.00018 -0.00001 0.00002 0.00001 -1.12066 D10 -1.44513 0.00191 0.00000 0.00000 0.00000 -1.44513 D11 2.72485 0.00094 0.00004 -0.00001 0.00003 2.72488 D12 0.70838 0.00095 0.00003 0.00001 0.00004 0.70842 D13 2.72497 0.00094 0.00003 -0.00007 -0.00004 2.72493 D14 0.61177 -0.00003 0.00007 -0.00009 -0.00002 0.61175 D15 -1.40470 -0.00002 0.00006 -0.00006 -0.00001 -1.40471 D16 0.70859 0.00095 0.00002 -0.00003 -0.00002 0.70857 D17 -1.40461 -0.00002 0.00006 -0.00005 0.00001 -1.40460 D18 2.86210 -0.00002 0.00005 -0.00003 0.00002 2.86212 D19 3.12361 -0.00035 0.00009 0.00025 0.00034 3.12395 D20 -1.06699 -0.00035 0.00010 0.00027 0.00037 -1.06662 D21 1.02575 -0.00035 0.00010 0.00028 0.00037 1.02613 D22 -1.03891 0.00017 0.00004 0.00024 0.00028 -1.03863 D23 1.05368 0.00017 0.00005 0.00025 0.00030 1.05398 D24 -3.13677 0.00017 0.00005 0.00027 0.00031 -3.13646 D25 0.97599 0.00018 0.00005 0.00020 0.00024 0.97623 D26 3.06858 0.00018 0.00006 0.00021 0.00027 3.06884 D27 -1.12187 0.00018 0.00005 0.00023 0.00028 -1.12159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.008411D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,9) 1.099 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3876 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8108 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7684 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7199 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4372 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5179 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7107 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.3563 -DE/DX = 0.0008 ! ! A9 A(1,2,11) 109.9943 -DE/DX = -0.0008 ! ! A10 A(3,2,10) 109.1013 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.3885 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9934 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7096 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1185 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3757 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.3524 -DE/DX = 0.0008 ! ! A17 A(4,3,9) 109.9931 -DE/DX = -0.0008 ! ! A18 A(8,3,9) 105.9957 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3984 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8037 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7916 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7122 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4223 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.512 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.0524 -DE/DX = -0.0004 ! ! D2 D(12,1,2,10) -59.461 -DE/DX = 0.0002 ! ! D3 D(12,1,2,11) 55.9842 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -61.0437 -DE/DX = -0.0004 ! ! D5 D(13,1,2,10) 60.4428 -DE/DX = 0.0002 ! ! D6 D(13,1,2,11) 175.8881 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 58.8582 -DE/DX = -0.0004 ! ! D8 D(14,1,2,10) -179.6552 -DE/DX = 0.0002 ! ! D9 D(14,1,2,11) -64.2099 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -82.7999 -DE/DX = 0.0019 ! ! D11 D(1,2,3,8) 156.1227 -DE/DX = 0.0009 ! ! D12 D(1,2,3,9) 40.5872 -DE/DX = 0.0009 ! ! D13 D(10,2,3,4) 156.1293 -DE/DX = 0.0009 ! ! D14 D(10,2,3,8) 35.0518 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -80.4836 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 40.5992 -DE/DX = 0.0009 ! ! D17 D(11,2,3,8) -80.4783 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 163.9862 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9698 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.1338 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.7713 -DE/DX = -0.0004 ! ! D22 D(8,3,4,5) -59.5252 -DE/DX = 0.0002 ! ! D23 D(8,3,4,6) 60.3712 -DE/DX = 0.0002 ! ! D24 D(8,3,4,7) -179.7237 -DE/DX = 0.0002 ! ! D25 D(9,3,4,5) 55.92 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 175.8164 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -64.2785 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934064 RMS(Int)= 0.00637107 Iteration 2 RMS(Cart)= 0.00004959 RMS(Int)= 0.00637098 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637098 Iteration 1 RMS(Cart)= 0.00615678 RMS(Int)= 0.00419240 Iteration 2 RMS(Cart)= 0.00405645 RMS(Int)= 0.00463977 Iteration 3 RMS(Cart)= 0.00267145 RMS(Int)= 0.00533327 Iteration 4 RMS(Cart)= 0.00175883 RMS(Int)= 0.00590463 Iteration 5 RMS(Cart)= 0.00115778 RMS(Int)= 0.00631662 Iteration 6 RMS(Cart)= 0.00076204 RMS(Int)= 0.00660028 Iteration 7 RMS(Cart)= 0.00050152 RMS(Int)= 0.00679166 Iteration 8 RMS(Cart)= 0.00033006 RMS(Int)= 0.00691946 Iteration 9 RMS(Cart)= 0.00021721 RMS(Int)= 0.00700432 Iteration 10 RMS(Cart)= 0.00014294 RMS(Int)= 0.00706048 Iteration 11 RMS(Cart)= 0.00009406 RMS(Int)= 0.00709757 Iteration 12 RMS(Cart)= 0.00006190 RMS(Int)= 0.00712203 Iteration 13 RMS(Cart)= 0.00004073 RMS(Int)= 0.00713815 Iteration 14 RMS(Cart)= 0.00002680 RMS(Int)= 0.00714877 Iteration 15 RMS(Cart)= 0.00001764 RMS(Int)= 0.00715576 Iteration 16 RMS(Cart)= 0.00001161 RMS(Int)= 0.00716037 Iteration 17 RMS(Cart)= 0.00000764 RMS(Int)= 0.00716340 Iteration 18 RMS(Cart)= 0.00000503 RMS(Int)= 0.00716539 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00716670 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00716757 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00716814 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575330 -0.419077 0.850730 2 6 0 0.603413 0.239834 0.123966 3 6 0 1.981999 -0.239666 0.617794 4 6 0 2.430889 0.418884 1.928096 5 1 0 3.400527 0.029604 2.259647 6 1 0 2.531657 1.504087 1.804180 7 1 0 1.712437 0.244483 2.738545 8 1 0 2.728497 -0.054455 -0.166398 9 1 0 1.959676 -1.328717 0.763417 10 1 0 0.524989 0.054891 -0.955931 11 1 0 0.527986 1.328858 0.250855 12 1 0 -1.534856 -0.030458 0.490286 13 1 0 -0.573751 -1.504367 0.691668 14 1 0 -0.535323 -0.243903 1.932850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533554 0.000000 3 C 2.574175 1.540872 0.000000 4 C 3.301553 2.574221 1.533650 0.000000 5 H 4.241911 3.525504 2.186415 1.096204 0.000000 6 H 3.776374 2.852995 2.179521 1.096893 1.771013 7 H 3.039414 2.840067 2.191951 1.097003 1.767814 8 H 3.476028 2.164924 1.098417 2.167839 2.518806 9 H 2.694685 2.169954 1.098971 2.152355 2.481894 10 H 2.167803 1.098422 2.164775 3.475997 4.313850 11 H 2.152309 1.098983 2.170038 2.694853 3.738289 12 H 1.096190 2.186194 3.525378 4.242209 5.243306 13 H 1.096885 2.179505 2.852505 3.775647 4.539440 14 H 1.096937 2.191526 2.840123 3.039362 3.958854 6 7 8 9 10 6 H 0.000000 7 H 1.769396 0.000000 8 H 2.520114 3.091995 0.000000 9 H 3.071666 2.537168 1.754818 0.000000 10 H 3.707439 3.885245 2.343238 2.632272 0.000000 11 H 2.541304 2.960979 2.632471 3.061889 1.754803 12 H 4.540669 3.959188 4.313698 3.737891 2.518291 13 H 4.464532 3.531974 3.707205 2.540523 2.520535 14 H 3.532477 2.437230 3.885261 2.961320 3.091698 11 12 13 14 11 H 0.000000 12 H 2.482012 0.000000 13 H 3.071694 1.771068 0.000000 14 H 2.536397 1.767941 1.769401 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.0697613 4.4320089 3.9602414 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5434207382 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001986 0.001782 -0.005526 Rot= 1.000000 -0.000113 0.000003 0.000338 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455930071 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000355 -0.000671151 -0.000650117 2 6 -0.000215432 0.000049658 0.001162234 3 6 -0.000587772 -0.000036704 0.001011515 4 6 0.000428703 0.000664622 -0.000504941 5 1 0.000002242 0.000019947 -0.000038031 6 1 0.000125257 0.000221990 0.000369908 7 1 0.000050080 -0.000187351 -0.000423084 8 1 0.000761371 0.001057166 0.001472442 9 1 -0.000596912 -0.000666010 -0.001843996 10 1 -0.001538406 -0.001051878 0.000655784 11 1 0.001630968 0.000666069 -0.001041219 12 1 0.000024649 -0.000019076 -0.000015212 13 1 -0.000318833 -0.000218716 0.000207528 14 1 0.000234440 0.000171433 -0.000362811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843996 RMS 0.000715639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379423 RMS 0.000572326 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00285 0.01352 0.03630 0.04088 Eigenvalues --- 0.04166 0.04777 0.04806 0.04916 0.04963 Eigenvalues --- 0.07464 0.07595 0.10519 0.11424 0.12665 Eigenvalues --- 0.12774 0.14156 0.14423 0.15710 0.16259 Eigenvalues --- 0.21585 0.21971 0.28191 0.28960 0.30150 Eigenvalues --- 0.32931 0.33191 0.33293 0.33353 0.33459 Eigenvalues --- 0.33578 0.33818 0.33923 0.34397 0.34710 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06100843D-04 EMin= 2.47538891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01903688 RMS(Int)= 0.00025149 Iteration 2 RMS(Cart)= 0.00026469 RMS(Int)= 0.00006604 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006604 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 -0.00003 0.00000 -0.00011 -0.00011 2.89788 R2 2.07150 -0.00002 0.00000 -0.00010 -0.00010 2.07140 R3 2.07281 0.00019 0.00000 0.00012 0.00012 2.07293 R4 2.07291 -0.00033 0.00000 -0.00059 -0.00059 2.07232 R5 2.91183 -0.00016 0.00000 -0.00199 -0.00199 2.90983 R6 2.07572 -0.00036 0.00000 0.00030 0.00030 2.07601 R7 2.07678 0.00042 0.00000 0.00029 0.00029 2.07707 R8 2.89818 -0.00001 0.00000 -0.00012 -0.00012 2.89806 R9 2.07571 -0.00036 0.00000 0.00017 0.00017 2.07588 R10 2.07675 0.00043 0.00000 0.00036 0.00036 2.07711 R11 2.07153 -0.00002 0.00000 -0.00005 -0.00005 2.07147 R12 2.07283 0.00019 0.00000 0.00010 0.00010 2.07293 R13 2.07304 -0.00031 0.00000 -0.00047 -0.00047 2.07256 A1 1.94406 -0.00004 0.00000 -0.00122 -0.00122 1.94284 A2 1.93402 0.00069 0.00000 0.00026 0.00026 1.93428 A3 1.95073 -0.00059 0.00000 0.00135 0.00135 1.95208 A4 1.88005 -0.00022 0.00000 -0.00035 -0.00035 1.87970 A5 1.87516 0.00019 0.00000 -0.00027 -0.00027 1.87489 A6 1.87654 -0.00003 0.00000 0.00020 0.00020 1.87674 A7 1.98460 0.00034 0.00000 0.00311 0.00298 1.98758 A8 1.91633 -0.00138 0.00000 -0.02361 -0.02357 1.89276 A9 1.89473 0.00122 0.00000 0.02356 0.02358 1.91830 A10 1.90346 0.00092 0.00000 -0.00063 -0.00074 1.90272 A11 1.91004 -0.00119 0.00000 -0.00262 -0.00281 1.90723 A12 1.84986 0.00006 0.00000 0.00010 0.00025 1.85012 A13 1.98456 0.00036 0.00000 0.00298 0.00285 1.98741 A14 1.90367 0.00091 0.00000 -0.00128 -0.00140 1.90227 A15 1.90993 -0.00120 0.00000 -0.00164 -0.00182 1.90811 A16 1.91626 -0.00138 0.00000 -0.02355 -0.02352 1.89275 A17 1.89469 0.00121 0.00000 0.02331 0.02333 1.91801 A18 1.84991 0.00007 0.00000 0.00010 0.00026 1.85016 A19 1.94424 -0.00004 0.00000 -0.00144 -0.00144 1.94280 A20 1.93392 0.00070 0.00000 0.00048 0.00048 1.93439 A21 1.95114 -0.00060 0.00000 0.00142 0.00142 1.95256 A22 1.87994 -0.00023 0.00000 -0.00016 -0.00016 1.87978 A23 1.87486 0.00019 0.00000 -0.00054 -0.00054 1.87432 A24 1.87644 -0.00003 0.00000 0.00021 0.00021 1.87665 D1 3.11339 -0.00036 0.00000 0.01945 0.01947 3.13286 D2 -1.03194 0.00004 0.00000 0.00311 0.00319 -1.02875 D3 0.98301 0.00005 0.00000 0.00356 0.00346 0.98647 D4 -1.07711 -0.00021 0.00000 0.01837 0.01840 -1.05871 D5 1.06075 0.00019 0.00000 0.00204 0.00211 1.06287 D6 3.07569 0.00020 0.00000 0.00249 0.00239 3.07808 D7 1.01559 -0.00017 0.00000 0.01970 0.01973 1.03532 D8 -3.12974 0.00023 0.00000 0.00337 0.00345 -3.12629 D9 -1.11480 0.00024 0.00000 0.00382 0.00372 -1.11108 D10 -1.38230 -0.00065 0.00000 0.00000 0.00001 -1.38230 D11 2.75591 0.00020 0.00000 0.02938 0.02940 2.78530 D12 0.73943 0.00028 0.00000 0.03088 0.03087 0.77030 D13 2.75595 0.00021 0.00000 0.02888 0.02890 2.78485 D14 0.61098 0.00106 0.00000 0.05826 0.05829 0.66927 D15 -1.40550 0.00114 0.00000 0.05976 0.05976 -1.34574 D16 0.73959 0.00028 0.00000 0.03056 0.03055 0.77013 D17 -1.40539 0.00114 0.00000 0.05994 0.05994 -1.34545 D18 2.86132 0.00121 0.00000 0.06144 0.06141 2.92273 D19 3.11229 -0.00036 0.00000 0.02216 0.02218 3.13447 D20 -1.07830 -0.00021 0.00000 0.02132 0.02134 -1.05696 D21 1.01446 -0.00017 0.00000 0.02286 0.02288 1.03735 D22 -1.03284 0.00004 0.00000 0.00493 0.00501 -1.02784 D23 1.05975 0.00019 0.00000 0.00409 0.00417 1.06392 D24 -3.13067 0.00023 0.00000 0.00563 0.00571 -3.12496 D25 0.98209 0.00005 0.00000 0.00528 0.00518 0.98727 D26 3.07468 0.00020 0.00000 0.00444 0.00434 3.07903 D27 -1.11573 0.00024 0.00000 0.00598 0.00588 -1.10985 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.051455 0.001800 NO RMS Displacement 0.019013 0.001200 NO Predicted change in Energy=-2.076774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579925 -0.413791 0.852083 2 6 0 0.602965 0.240697 0.128190 3 6 0 1.979677 -0.241106 0.621718 4 6 0 2.433297 0.413957 1.932067 5 1 0 3.412677 0.036402 2.248091 6 1 0 2.516655 1.501563 1.816080 7 1 0 1.728469 0.222144 2.750169 8 1 0 2.730867 -0.028927 -0.151208 9 1 0 1.962975 -1.334162 0.736188 10 1 0 0.513486 0.028767 -0.946032 11 1 0 0.544118 1.333770 0.227349 12 1 0 -1.536891 -0.034982 0.474944 13 1 0 -0.571774 -1.501254 0.708386 14 1 0 -0.553786 -0.223077 1.931680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533494 0.000000 3 C 2.575742 1.539818 0.000000 4 C 3.306212 2.575676 1.533589 0.000000 5 H 4.253514 3.525649 2.185313 1.096177 0.000000 6 H 3.766521 2.846219 2.179849 1.096945 1.770928 7 H 3.055458 2.853397 2.192717 1.096752 1.767241 8 H 3.480813 2.163036 1.098509 2.150518 2.495149 9 H 2.706816 2.167826 1.099160 2.169620 2.503185 10 H 2.150494 1.098578 2.163421 3.481021 4.313675 11 H 2.169732 1.099138 2.167162 2.705756 3.741015 12 H 1.096136 2.185228 3.525660 4.252899 5.258077 13 H 1.096946 2.179686 2.846995 3.767742 4.539926 14 H 1.096624 2.192198 2.852149 3.054255 3.987515 6 7 8 9 10 6 H 0.000000 7 H 1.769371 0.000000 8 H 2.501701 3.079906 0.000000 9 H 3.084488 2.556013 1.755212 0.000000 10 H 3.716326 3.895572 2.356238 2.605467 0.000000 11 H 2.538330 3.000503 2.604250 3.064300 1.755219 12 H 4.537715 3.988150 4.313451 3.742350 2.495453 13 H 4.447728 3.525634 3.716730 2.540402 2.501170 14 H 3.523542 2.465123 3.894234 2.999633 3.079565 11 12 13 14 11 H 0.000000 12 H 2.503076 0.000000 13 H 3.084473 1.770847 0.000000 14 H 2.556151 1.767471 1.769324 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1046453 4.4213429 3.9521594 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5068511161 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001285 0.003529 0.003636 Rot= 1.000000 -0.000192 0.000026 0.000705 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456135989 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077888 0.001220154 0.001137545 2 6 -0.000329978 -0.002122496 -0.001265747 3 6 0.001051685 0.002124922 -0.000847824 4 6 -0.000763491 -0.001275100 0.000884727 5 1 0.000015162 0.000021394 -0.000007848 6 1 0.000016262 0.000021542 0.000009203 7 1 -0.000032339 -0.000017257 -0.000029246 8 1 -0.000003983 0.000029806 0.000039893 9 1 -0.000021290 -0.000003703 -0.000029109 10 1 0.000013346 -0.000026398 0.000080662 11 1 -0.000034278 0.000026319 -0.000017652 12 1 -0.000017050 0.000002713 0.000002600 13 1 -0.000002885 -0.000020114 0.000010604 14 1 0.000030951 0.000018219 0.000032192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124922 RMS 0.000661110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555507 RMS 0.000334653 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.08D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.0363D+00 4.5458D-01 Trust test= 9.92D-01 RLast= 1.52D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00285 0.01364 0.03630 0.04093 Eigenvalues --- 0.04173 0.04775 0.04807 0.04919 0.04962 Eigenvalues --- 0.07473 0.07602 0.10495 0.11426 0.12666 Eigenvalues --- 0.12775 0.14164 0.14489 0.15607 0.16260 Eigenvalues --- 0.21678 0.21969 0.28193 0.28954 0.30179 Eigenvalues --- 0.32932 0.33168 0.33290 0.33354 0.33458 Eigenvalues --- 0.33577 0.33818 0.33922 0.34401 0.34705 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.11367958D-07 EMin= 2.48273123D-03 Quartic linear search produced a step of 0.01357. Iteration 1 RMS(Cart)= 0.00093988 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 -0.00004 0.00000 -0.00005 -0.00005 2.89783 R2 2.07140 0.00002 0.00000 0.00005 0.00004 2.07144 R3 2.07293 0.00002 0.00000 0.00004 0.00004 2.07297 R4 2.07232 0.00003 -0.00001 0.00011 0.00010 2.07242 R5 2.90983 -0.00005 -0.00003 -0.00006 -0.00008 2.90975 R6 2.07601 -0.00007 0.00000 -0.00016 -0.00016 2.07585 R7 2.07707 0.00002 0.00000 -0.00002 -0.00001 2.07706 R8 2.89806 -0.00001 0.00000 0.00004 0.00004 2.89810 R9 2.07588 -0.00003 0.00000 -0.00007 -0.00007 2.07581 R10 2.07711 0.00000 0.00000 -0.00006 -0.00005 2.07706 R11 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07147 R12 2.07293 0.00003 0.00000 0.00006 0.00006 2.07299 R13 2.07256 0.00001 -0.00001 0.00004 0.00003 2.07259 A1 1.94284 0.00001 -0.00002 0.00024 0.00023 1.94307 A2 1.93428 0.00002 0.00000 0.00004 0.00005 1.93433 A3 1.95208 -0.00005 0.00002 -0.00036 -0.00034 1.95174 A4 1.87970 -0.00001 0.00000 0.00005 0.00005 1.87974 A5 1.87489 0.00002 0.00000 0.00004 0.00004 1.87493 A6 1.87674 0.00001 0.00000 -0.00001 -0.00001 1.87673 A7 1.98758 -0.00014 0.00004 -0.00088 -0.00084 1.98674 A8 1.89276 0.00067 -0.00032 0.00007 -0.00025 1.89251 A9 1.91830 -0.00060 0.00032 0.00010 0.00042 1.91872 A10 1.90272 -0.00001 -0.00001 -0.00029 -0.00030 1.90242 A11 1.90723 0.00011 -0.00004 0.00081 0.00077 1.90800 A12 1.85012 -0.00002 0.00000 0.00026 0.00027 1.85038 A13 1.98741 -0.00011 0.00004 -0.00068 -0.00064 1.98676 A14 1.90227 0.00004 -0.00002 0.00027 0.00025 1.90252 A15 1.90811 0.00004 -0.00002 -0.00002 -0.00005 1.90806 A16 1.89275 0.00063 -0.00032 0.00005 -0.00027 1.89248 A17 1.91801 -0.00057 0.00032 0.00016 0.00047 1.91849 A18 1.85016 -0.00001 0.00000 0.00030 0.00031 1.85047 A19 1.94280 0.00003 -0.00002 0.00040 0.00038 1.94318 A20 1.93439 0.00002 0.00001 -0.00002 -0.00002 1.93438 A21 1.95256 -0.00007 0.00002 -0.00044 -0.00042 1.95214 A22 1.87978 -0.00003 0.00000 -0.00014 -0.00015 1.87963 A23 1.87432 0.00003 -0.00001 0.00023 0.00022 1.87455 A24 1.87665 0.00001 0.00000 -0.00003 -0.00002 1.87663 D1 3.13286 -0.00027 0.00026 0.00113 0.00139 3.13425 D2 -1.02875 0.00011 0.00004 0.00022 0.00027 -1.02848 D3 0.98647 0.00014 0.00005 0.00063 0.00067 0.98714 D4 -1.05871 -0.00025 0.00025 0.00138 0.00163 -1.05708 D5 1.06287 0.00013 0.00003 0.00048 0.00051 1.06337 D6 3.07808 0.00016 0.00003 0.00088 0.00091 3.07899 D7 1.03532 -0.00026 0.00027 0.00115 0.00142 1.03674 D8 -3.12629 0.00012 0.00005 0.00025 0.00030 -3.12600 D9 -1.11108 0.00015 0.00005 0.00065 0.00070 -1.11038 D10 -1.38230 0.00156 0.00000 0.00000 0.00000 -1.38230 D11 2.78530 0.00079 0.00040 0.00019 0.00059 2.78590 D12 0.77030 0.00076 0.00042 -0.00030 0.00012 0.77042 D13 2.78485 0.00079 0.00039 0.00071 0.00110 2.78595 D14 0.66927 0.00003 0.00079 0.00091 0.00170 0.67096 D15 -1.34574 0.00000 0.00081 0.00041 0.00122 -1.34452 D16 0.77013 0.00076 0.00041 0.00012 0.00053 0.77066 D17 -1.34545 0.00000 0.00081 0.00031 0.00112 -1.34433 D18 2.92273 -0.00003 0.00083 -0.00018 0.00065 2.92338 D19 3.13447 -0.00030 0.00030 -0.00036 -0.00006 3.13441 D20 -1.05696 -0.00029 0.00029 -0.00029 0.00000 -1.05696 D21 1.03735 -0.00031 0.00031 -0.00064 -0.00033 1.03702 D22 -1.02784 0.00014 0.00007 -0.00043 -0.00036 -1.02820 D23 1.06392 0.00014 0.00006 -0.00036 -0.00030 1.06361 D24 -3.12496 0.00013 0.00008 -0.00071 -0.00063 -3.12558 D25 0.98727 0.00017 0.00007 0.00004 0.00011 0.98738 D26 3.07903 0.00017 0.00006 0.00011 0.00017 3.07919 D27 -1.10985 0.00016 0.00008 -0.00024 -0.00016 -1.11001 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003061 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-3.365189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579217 -0.413575 0.852435 2 6 0 0.603105 0.241333 0.128051 3 6 0 1.979573 -0.241307 0.621300 4 6 0 2.432734 0.413531 1.931942 5 1 0 3.411883 0.036003 2.248699 6 1 0 2.516291 1.501173 1.816112 7 1 0 1.727092 0.221737 2.749367 8 1 0 2.731101 -0.028722 -0.151137 9 1 0 1.962348 -1.334389 0.735178 10 1 0 0.513341 0.028748 -0.945933 11 1 0 0.544197 1.334428 0.226844 12 1 0 -1.536637 -0.035877 0.475267 13 1 0 -0.570154 -1.501175 0.709668 14 1 0 -0.552849 -0.221910 1.931913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533468 0.000000 3 C 2.574977 1.539773 0.000000 4 C 3.304737 2.575115 1.533607 0.000000 5 H 4.252123 3.525414 2.185598 1.096173 0.000000 6 H 3.765250 2.845528 2.179880 1.096979 1.770859 7 H 3.053037 2.852197 2.192448 1.096767 1.767395 8 H 3.480441 2.163155 1.098474 2.150309 2.495369 9 H 2.705772 2.167728 1.099133 2.169961 2.503971 10 H 2.150223 1.098495 2.163096 3.480559 4.313615 11 H 2.170009 1.099131 2.167681 2.705916 3.741313 12 H 1.096160 2.185384 3.525233 4.252033 5.257193 13 H 1.096968 2.179713 2.845380 3.765288 4.537417 14 H 1.096678 2.191972 2.851534 3.052457 3.985721 6 7 8 9 10 6 H 0.000000 7 H 1.769395 0.000000 8 H 2.501357 3.079559 0.000000 9 H 3.084750 2.556135 1.755364 0.000000 10 H 3.716011 3.894313 2.356579 2.604592 0.000000 11 H 2.538253 3.000074 2.604534 3.064660 1.755323 12 H 4.537248 3.986204 4.313470 3.741201 2.495275 13 H 4.445724 3.522235 3.715829 2.538117 2.501128 14 H 3.521654 2.462354 3.893680 2.999333 3.079218 11 12 13 14 11 H 0.000000 12 H 2.503862 0.000000 13 H 3.084728 1.770913 0.000000 14 H 2.555966 1.767559 1.769379 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.0979236 4.4243599 3.9544515 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5194159177 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000004 0.000333 -0.000027 Rot= 1.000000 -0.000050 -0.000016 0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456136341 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023899 0.001281153 0.001203087 2 6 -0.000351734 -0.002309104 -0.001309402 3 6 0.001104227 0.002315811 -0.000811033 4 6 -0.000778997 -0.001293311 0.000914901 5 1 0.000007262 -0.000002238 -0.000007255 6 1 0.000006130 -0.000002657 -0.000000783 7 1 0.000008458 -0.000006798 -0.000006439 8 1 -0.000002694 0.000002431 -0.000002112 9 1 -0.000004859 0.000000481 -0.000011601 10 1 0.000002015 0.000008514 0.000010635 11 1 -0.000010029 0.000006261 0.000006732 12 1 -0.000003309 0.000002143 0.000010152 13 1 -0.000000575 0.000001184 -0.000000266 14 1 0.000000205 -0.000003870 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315811 RMS 0.000700632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589077 RMS 0.000339776 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.52D-07 DEPred=-3.37D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.55D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00248 0.00282 0.01365 0.03574 0.04102 Eigenvalues --- 0.04176 0.04769 0.04803 0.04894 0.04976 Eigenvalues --- 0.07475 0.07602 0.10514 0.11208 0.12666 Eigenvalues --- 0.12777 0.14144 0.14382 0.15767 0.16176 Eigenvalues --- 0.21676 0.21971 0.28213 0.28986 0.30391 Eigenvalues --- 0.32938 0.33116 0.33288 0.33337 0.33459 Eigenvalues --- 0.33579 0.33827 0.33922 0.34365 0.34650 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.35532722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04320 -0.04320 Iteration 1 RMS(Cart)= 0.00011575 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89783 0.00000 0.00000 0.00001 0.00001 2.89784 R2 2.07144 0.00000 0.00000 0.00000 0.00000 2.07145 R3 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R4 2.07242 0.00000 0.00000 -0.00001 0.00000 2.07242 R5 2.90975 0.00000 0.00000 0.00003 0.00002 2.90977 R6 2.07585 -0.00001 -0.00001 -0.00002 -0.00003 2.07583 R7 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 R8 2.89810 0.00000 0.00000 0.00001 0.00001 2.89811 R9 2.07581 0.00000 0.00000 -0.00001 -0.00001 2.07580 R10 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 R11 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R12 2.07299 0.00000 0.00000 0.00000 0.00001 2.07300 R13 2.07259 -0.00001 0.00000 -0.00002 -0.00002 2.07257 A1 1.94307 0.00000 0.00001 -0.00002 -0.00001 1.94306 A2 1.93433 0.00000 0.00000 0.00001 0.00001 1.93434 A3 1.95174 0.00000 -0.00001 0.00003 0.00002 1.95176 A4 1.87974 0.00000 0.00000 0.00000 0.00000 1.87974 A5 1.87493 0.00000 0.00000 -0.00003 -0.00003 1.87490 A6 1.87673 0.00000 0.00000 0.00001 0.00000 1.87673 A7 1.98674 0.00000 -0.00004 0.00002 -0.00001 1.98672 A8 1.89251 0.00064 -0.00001 0.00004 0.00003 1.89253 A9 1.91872 -0.00064 0.00002 -0.00004 -0.00002 1.91870 A10 1.90242 -0.00003 -0.00001 -0.00008 -0.00009 1.90233 A11 1.90800 0.00003 0.00003 0.00006 0.00010 1.90809 A12 1.85038 0.00000 0.00001 -0.00001 0.00001 1.85039 A13 1.98676 0.00000 -0.00003 0.00002 -0.00001 1.98675 A14 1.90252 -0.00001 0.00001 0.00005 0.00006 1.90258 A15 1.90806 0.00002 0.00000 -0.00007 -0.00007 1.90799 A16 1.89248 0.00063 -0.00001 0.00001 0.00000 1.89248 A17 1.91849 -0.00063 0.00002 0.00001 0.00003 1.91851 A18 1.85047 -0.00001 0.00001 -0.00001 0.00000 1.85047 A19 1.94318 0.00000 0.00002 0.00002 0.00003 1.94322 A20 1.93438 0.00000 0.00000 -0.00003 -0.00003 1.93435 A21 1.95214 0.00000 -0.00002 0.00002 0.00000 1.95214 A22 1.87963 0.00000 -0.00001 -0.00003 -0.00004 1.87959 A23 1.87455 0.00000 0.00001 0.00002 0.00003 1.87458 A24 1.87663 0.00000 0.00000 0.00002 0.00002 1.87664 D1 3.13425 -0.00029 0.00006 0.00019 0.00025 3.13451 D2 -1.02848 0.00014 0.00001 0.00014 0.00015 -1.02833 D3 0.98714 0.00015 0.00003 0.00013 0.00016 0.98730 D4 -1.05708 -0.00029 0.00007 0.00018 0.00025 -1.05683 D5 1.06337 0.00014 0.00002 0.00013 0.00015 1.06352 D6 3.07899 0.00015 0.00004 0.00012 0.00016 3.07915 D7 1.03674 -0.00029 0.00006 0.00022 0.00028 1.03701 D8 -3.12600 0.00014 0.00001 0.00016 0.00017 -3.12582 D9 -1.11038 0.00015 0.00003 0.00015 0.00018 -1.11019 D10 -1.38230 0.00159 0.00000 0.00000 0.00000 -1.38230 D11 2.78590 0.00078 0.00003 -0.00006 -0.00003 2.78586 D12 0.77042 0.00079 0.00001 -0.00003 -0.00003 0.77039 D13 2.78595 0.00078 0.00005 -0.00001 0.00004 2.78599 D14 0.67096 -0.00002 0.00007 -0.00007 0.00001 0.67097 D15 -1.34452 -0.00002 0.00005 -0.00004 0.00001 -1.34450 D16 0.77066 0.00078 0.00002 0.00001 0.00003 0.77069 D17 -1.34433 -0.00002 0.00005 -0.00005 0.00000 -1.34433 D18 2.92338 -0.00002 0.00003 -0.00002 0.00000 2.92338 D19 3.13441 -0.00030 0.00000 -0.00012 -0.00012 3.13428 D20 -1.05696 -0.00030 0.00000 -0.00017 -0.00017 -1.05714 D21 1.03702 -0.00030 -0.00001 -0.00016 -0.00018 1.03684 D22 -1.02820 0.00015 -0.00002 -0.00004 -0.00006 -1.02826 D23 1.06361 0.00014 -0.00001 -0.00009 -0.00011 1.06351 D24 -3.12558 0.00014 -0.00003 -0.00009 -0.00011 -3.12570 D25 0.98738 0.00015 0.00000 -0.00005 -0.00004 0.98734 D26 3.07919 0.00015 0.00001 -0.00010 -0.00009 3.07910 D27 -1.11001 0.00015 -0.00001 -0.00009 -0.00010 -1.11010 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.926946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.097 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.097 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3296 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.829 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8265 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7014 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4255 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5287 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8317 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.4326 -DE/DX = 0.0006 ! ! A9 A(1,2,11) 109.9348 -DE/DX = -0.0006 ! ! A10 A(3,2,10) 109.0008 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.3201 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8331 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0065 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3236 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.431 -DE/DX = 0.0006 ! ! A17 A(4,3,9) 109.9212 -DE/DX = -0.0006 ! ! A18 A(8,3,9) 106.024 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3361 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8318 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8493 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6949 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4038 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5229 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.5795 -DE/DX = -0.0003 ! ! D2 D(12,1,2,10) -58.9275 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 56.5591 -DE/DX = 0.0002 ! ! D4 D(13,1,2,3) -60.5663 -DE/DX = -0.0003 ! ! D5 D(13,1,2,10) 60.9267 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 176.4133 -DE/DX = 0.0002 ! ! D7 D(14,1,2,3) 59.4005 -DE/DX = -0.0003 ! ! D8 D(14,1,2,10) -179.1065 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -63.6199 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -79.1999 -DE/DX = 0.0016 ! ! D11 D(1,2,3,8) 159.6202 -DE/DX = 0.0008 ! ! D12 D(1,2,3,9) 44.1417 -DE/DX = 0.0008 ! ! D13 D(10,2,3,4) 159.6233 -DE/DX = 0.0008 ! ! D14 D(10,2,3,8) 38.4433 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -77.0352 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 44.1557 -DE/DX = 0.0008 ! ! D17 D(11,2,3,8) -77.0243 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 167.4972 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5883 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.5596 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.417 -DE/DX = -0.0003 ! ! D22 D(8,3,4,5) -58.9115 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 60.9406 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -179.0828 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 56.5726 -DE/DX = 0.0002 ! ! D26 D(9,3,4,6) 176.4247 -DE/DX = 0.0002 ! ! D27 D(9,3,4,7) -63.5986 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931606 RMS(Int)= 0.00637170 Iteration 2 RMS(Cart)= 0.00004867 RMS(Int)= 0.00637162 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637162 Iteration 1 RMS(Cart)= 0.00614105 RMS(Int)= 0.00419369 Iteration 2 RMS(Cart)= 0.00404661 RMS(Int)= 0.00464109 Iteration 3 RMS(Cart)= 0.00266538 RMS(Int)= 0.00533485 Iteration 4 RMS(Cart)= 0.00175515 RMS(Int)= 0.00590658 Iteration 5 RMS(Cart)= 0.00115557 RMS(Int)= 0.00631894 Iteration 6 RMS(Cart)= 0.00076073 RMS(Int)= 0.00660291 Iteration 7 RMS(Cart)= 0.00050076 RMS(Int)= 0.00679455 Iteration 8 RMS(Cart)= 0.00032962 RMS(Int)= 0.00692255 Iteration 9 RMS(Cart)= 0.00021696 RMS(Int)= 0.00700756 Iteration 10 RMS(Cart)= 0.00014281 RMS(Int)= 0.00706383 Iteration 11 RMS(Cart)= 0.00009400 RMS(Int)= 0.00710101 Iteration 12 RMS(Cart)= 0.00006187 RMS(Int)= 0.00712553 Iteration 13 RMS(Cart)= 0.00004072 RMS(Int)= 0.00714169 Iteration 14 RMS(Cart)= 0.00002680 RMS(Int)= 0.00715234 Iteration 15 RMS(Cart)= 0.00001764 RMS(Int)= 0.00715936 Iteration 16 RMS(Cart)= 0.00001161 RMS(Int)= 0.00716398 Iteration 17 RMS(Cart)= 0.00000764 RMS(Int)= 0.00716702 Iteration 18 RMS(Cart)= 0.00000503 RMS(Int)= 0.00716902 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00717034 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00717120 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717177 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567222 -0.401285 0.866031 2 6 0 0.606611 0.232037 0.109262 3 6 0 1.988804 -0.231921 0.604498 4 6 0 2.414877 0.401188 1.934814 5 1 0 3.393826 0.028861 2.258290 6 1 0 2.486975 1.491918 1.842373 7 1 0 1.699747 0.184345 2.737639 8 1 0 2.737104 -0.013682 -0.169488 9 1 0 1.985442 -1.324575 0.723711 10 1 0 0.520402 0.013784 -0.963863 11 1 0 0.533417 1.324695 0.203371 12 1 0 -1.528780 -0.029046 0.493979 13 1 0 -0.563913 -1.492000 0.748868 14 1 0 -0.524483 -0.184319 1.940219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533519 0.000000 3 C 2.574947 1.539796 0.000000 4 C 3.267901 2.575087 1.533657 0.000000 5 H 4.220582 3.525361 2.185663 1.096178 0.000000 6 H 3.723651 2.850744 2.179938 1.097011 1.770848 7 H 2.997503 2.847030 2.192515 1.096796 1.767443 8 H 3.484409 2.162656 1.098470 2.168878 2.515392 9 H 2.718238 2.168355 1.099143 2.151614 2.484002 10 H 2.168807 1.098483 2.162483 3.484458 4.317299 11 H 2.151634 1.099143 2.168434 2.718575 3.752841 12 H 1.096165 2.185421 3.525162 4.220608 5.229550 13 H 1.096995 2.179799 2.850439 3.723415 4.500564 14 H 1.096714 2.192061 2.846582 2.997113 3.936974 6 7 8 9 10 6 H 0.000000 7 H 1.769456 0.000000 8 H 2.525267 3.093010 0.000000 9 H 3.071738 2.532660 1.755347 0.000000 10 H 3.731923 3.888581 2.354900 2.604891 0.000000 11 H 2.555519 3.013840 2.605094 3.065577 1.755304 12 H 4.500865 3.937376 4.317197 3.752456 2.515211 13 H 4.405387 3.448115 3.731691 2.554971 2.525188 14 H 3.447930 2.391441 3.888179 3.013271 3.092689 11 12 13 14 11 H 0.000000 12 H 2.483892 0.000000 13 H 3.071721 1.770924 0.000000 14 H 2.532374 1.767578 1.769436 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8354307 4.5013154 3.9763205 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6511567262 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001896 0.001955 -0.005295 Rot= 1.000000 -0.000137 -0.000004 0.000355 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456190400 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040396 -0.000948544 -0.000876081 2 6 -0.000160006 0.000534181 0.001388343 3 6 -0.000782915 -0.000521036 0.001160638 4 6 0.000600516 0.000946266 -0.000643675 5 1 0.000008867 0.000023616 -0.000044711 6 1 0.000117704 0.000214232 0.000384584 7 1 0.000103954 -0.000180573 -0.000451475 8 1 0.000731637 0.001018156 0.001499125 9 1 -0.000563384 -0.000633966 -0.001857560 10 1 -0.001532416 -0.001006025 0.000696005 11 1 0.001607967 0.000631451 -0.001058288 12 1 0.000023062 -0.000024281 -0.000023159 13 1 -0.000319183 -0.000215441 0.000217230 14 1 0.000204592 0.000161964 -0.000390975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857560 RMS 0.000765678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564625 RMS 0.000597259 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00282 0.01364 0.03572 0.04098 Eigenvalues --- 0.04170 0.04769 0.04802 0.04893 0.04977 Eigenvalues --- 0.07468 0.07599 0.10517 0.11208 0.12666 Eigenvalues --- 0.12777 0.14136 0.14381 0.15767 0.16170 Eigenvalues --- 0.21666 0.21967 0.28212 0.28994 0.30374 Eigenvalues --- 0.32939 0.33120 0.33290 0.33337 0.33458 Eigenvalues --- 0.33580 0.33825 0.33924 0.34359 0.34650 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00811634D-04 EMin= 2.47892363D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01978037 RMS(Int)= 0.00025807 Iteration 2 RMS(Cart)= 0.00027470 RMS(Int)= 0.00006413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006413 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 -0.00001 0.00000 -0.00006 -0.00006 2.89787 R2 2.07145 -0.00002 0.00000 -0.00003 -0.00003 2.07143 R3 2.07302 0.00019 0.00000 0.00015 0.00015 2.07317 R4 2.07249 -0.00035 0.00000 -0.00066 -0.00066 2.07183 R5 2.90979 -0.00006 0.00000 -0.00152 -0.00152 2.90827 R6 2.07583 -0.00036 0.00000 -0.00003 -0.00003 2.07580 R7 2.07708 0.00042 0.00000 0.00043 0.00043 2.07750 R8 2.89819 0.00000 0.00000 -0.00005 -0.00005 2.89815 R9 2.07581 -0.00036 0.00000 0.00002 0.00002 2.07583 R10 2.07708 0.00043 0.00000 0.00043 0.00043 2.07751 R11 2.07148 -0.00002 0.00000 -0.00001 -0.00001 2.07146 R12 2.07305 0.00019 0.00000 0.00021 0.00021 2.07327 R13 2.07264 -0.00036 0.00000 -0.00079 -0.00079 2.07185 A1 1.94305 -0.00006 0.00000 -0.00147 -0.00147 1.94158 A2 1.93436 0.00069 0.00000 0.00059 0.00059 1.93495 A3 1.95176 -0.00057 0.00000 0.00152 0.00152 1.95329 A4 1.87972 -0.00022 0.00000 -0.00041 -0.00041 1.87931 A5 1.87491 0.00018 0.00000 -0.00058 -0.00058 1.87433 A6 1.87674 -0.00003 0.00000 0.00031 0.00031 1.87705 A7 1.98663 0.00050 0.00000 0.00349 0.00336 1.98999 A8 1.91768 -0.00156 0.00000 -0.02302 -0.02298 1.89470 A9 1.89370 0.00131 0.00000 0.02269 0.02270 1.91640 A10 1.90158 0.00087 0.00000 -0.00183 -0.00193 1.89965 A11 1.90898 -0.00123 0.00000 -0.00162 -0.00181 1.90717 A12 1.85035 0.00008 0.00000 0.00019 0.00033 1.85069 A13 1.98666 0.00051 0.00000 0.00345 0.00332 1.98998 A14 1.90182 0.00086 0.00000 -0.00077 -0.00086 1.90096 A15 1.90887 -0.00123 0.00000 -0.00257 -0.00275 1.90612 A16 1.91762 -0.00156 0.00000 -0.02328 -0.02324 1.89439 A17 1.89351 0.00130 0.00000 0.02302 0.02304 1.91655 A18 1.85043 0.00008 0.00000 0.00002 0.00017 1.85061 A19 1.94320 -0.00005 0.00000 -0.00120 -0.00120 1.94201 A20 1.93436 0.00071 0.00000 0.00036 0.00036 1.93472 A21 1.95214 -0.00059 0.00000 0.00128 0.00128 1.95342 A22 1.87957 -0.00024 0.00000 -0.00069 -0.00069 1.87888 A23 1.87458 0.00019 0.00000 -0.00020 -0.00020 1.87438 A24 1.87665 -0.00003 0.00000 0.00041 0.00041 1.87706 D1 3.12281 -0.00028 0.00000 0.02377 0.02380 -3.13658 D2 -1.02252 0.00003 0.00000 0.00651 0.00658 -1.01593 D3 0.99317 0.00001 0.00000 0.00694 0.00684 1.00002 D4 -1.06855 -0.00014 0.00000 0.02266 0.02269 -1.04586 D5 1.06931 0.00017 0.00000 0.00541 0.00548 1.07479 D6 3.08500 0.00015 0.00000 0.00584 0.00574 3.09074 D7 1.02532 -0.00009 0.00000 0.02448 0.02451 1.04983 D8 -3.12001 0.00022 0.00000 0.00722 0.00730 -3.11271 D9 -1.10432 0.00020 0.00000 0.00765 0.00756 -1.09677 D10 -1.31947 -0.00101 0.00000 0.00000 0.00001 -1.31947 D11 2.81690 0.00001 0.00000 0.02835 0.02836 2.84526 D12 0.80140 0.00011 0.00000 0.03015 0.03013 0.83154 D13 2.81703 0.00002 0.00000 0.02877 0.02879 2.84582 D14 0.67022 0.00104 0.00000 0.05712 0.05714 0.72736 D15 -1.34528 0.00114 0.00000 0.05892 0.05891 -1.28637 D16 0.80171 0.00011 0.00000 0.03045 0.03044 0.83214 D17 -1.34511 0.00113 0.00000 0.05880 0.05879 -1.28632 D18 2.92258 0.00123 0.00000 0.06060 0.06057 2.98315 D19 3.12259 -0.00028 0.00000 0.02220 0.02223 -3.13837 D20 -1.06886 -0.00014 0.00000 0.02078 0.02081 -1.04805 D21 1.02515 -0.00009 0.00000 0.02241 0.02244 1.04758 D22 -1.02244 0.00003 0.00000 0.00610 0.00617 -1.01627 D23 1.06930 0.00017 0.00000 0.00468 0.00475 1.07405 D24 -3.11988 0.00022 0.00000 0.00631 0.00638 -3.11350 D25 0.99321 0.00000 0.00000 0.00638 0.00628 0.99949 D26 3.08495 0.00015 0.00000 0.00496 0.00486 3.08981 D27 -1.10423 0.00020 0.00000 0.00659 0.00649 -1.09774 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.052696 0.001800 NO RMS Displacement 0.019753 0.001200 NO Predicted change in Energy=-2.050240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572270 -0.395794 0.867160 2 6 0 0.605838 0.233552 0.113789 3 6 0 1.986568 -0.233013 0.608154 4 6 0 2.418257 0.395471 1.938824 5 1 0 3.406806 0.035335 2.246498 6 1 0 2.473459 1.487995 1.854991 7 1 0 1.717374 0.161080 2.748681 8 1 0 2.738975 0.011418 -0.153945 9 1 0 1.988113 -1.328881 0.695826 10 1 0 0.509601 -0.011150 -0.952741 11 1 0 0.547821 1.329366 0.180399 12 1 0 -1.531228 -0.036737 0.475975 13 1 0 -0.560324 -1.488354 0.768477 14 1 0 -0.546181 -0.160290 1.937616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533488 0.000000 3 C 2.577059 1.538991 0.000000 4 C 3.273808 2.577175 1.533633 0.000000 5 H 4.233378 3.526068 2.184778 1.096170 0.000000 6 H 3.714961 2.844893 2.180260 1.097125 1.770489 7 H 3.015410 2.860667 2.193087 1.096378 1.766969 8 H 3.488957 2.161318 1.098480 2.151752 2.491725 9 H 2.730489 2.165790 1.099370 2.168746 2.505666 10 H 2.151845 1.098466 2.160335 3.488474 4.316374 11 H 2.168506 1.099368 2.166563 2.731803 3.757269 12 H 1.096151 2.184328 3.525746 4.233812 5.246344 13 H 1.097072 2.180255 2.843984 3.713550 4.499366 14 H 1.096365 2.192853 2.861394 3.016085 3.969859 6 7 8 9 10 6 H 0.000000 7 H 1.769477 0.000000 8 H 2.507310 3.080796 0.000000 9 H 3.084480 2.550980 1.755649 0.000000 10 H 3.739991 3.897294 2.368268 2.576855 0.000000 11 H 2.556854 3.054311 2.578746 3.066982 1.755691 12 H 4.501556 3.969602 4.316683 3.755493 2.491359 13 H 4.386685 3.439440 3.739726 2.554455 2.507880 14 H 3.441205 2.425858 3.898251 3.054553 3.080759 11 12 13 14 11 H 0.000000 12 H 2.505203 0.000000 13 H 3.084374 1.770707 0.000000 14 H 2.550239 1.766911 1.769417 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8728873 4.4876261 3.9663385 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6008259131 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001374 0.004235 0.003797 Rot= 1.000000 -0.000311 -0.000022 0.000748 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456393842 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033147 0.000956668 0.000768245 2 6 -0.000197528 -0.001622695 -0.000885125 3 6 0.000703201 0.001619200 -0.000479305 4 6 -0.000477382 -0.000913852 0.000529243 5 1 -0.000005372 -0.000020023 -0.000017120 6 1 -0.000029466 -0.000002904 0.000035500 7 1 -0.000068056 -0.000043206 0.000031646 8 1 -0.000009190 0.000043603 -0.000002717 9 1 0.000029190 0.000014478 -0.000006884 10 1 -0.000100182 -0.000002721 -0.000019327 11 1 0.000041716 -0.000021743 -0.000008964 12 1 0.000000671 -0.000007767 -0.000004569 13 1 0.000000823 -0.000015900 0.000013225 14 1 0.000078427 0.000016864 0.000046153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622695 RMS 0.000480241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172083 RMS 0.000254745 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-2.05D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.0363D+00 4.5571D-01 Trust test= 9.92D-01 RLast= 1.52D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00282 0.01383 0.03571 0.04104 Eigenvalues --- 0.04175 0.04768 0.04801 0.04896 0.04975 Eigenvalues --- 0.07479 0.07603 0.10436 0.11204 0.12667 Eigenvalues --- 0.12779 0.14143 0.14445 0.15612 0.16173 Eigenvalues --- 0.21771 0.21968 0.28213 0.28989 0.30436 Eigenvalues --- 0.32950 0.33109 0.33291 0.33336 0.33468 Eigenvalues --- 0.33579 0.33841 0.33923 0.34364 0.34650 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.03352645D-07 EMin= 2.48457524D-03 Quartic linear search produced a step of 0.01517. Iteration 1 RMS(Cart)= 0.00121859 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89787 -0.00008 0.00000 -0.00013 -0.00013 2.89774 R2 2.07143 0.00000 0.00000 -0.00002 -0.00002 2.07141 R3 2.07317 0.00002 0.00000 0.00003 0.00003 2.07320 R4 2.07183 0.00005 -0.00001 0.00015 0.00014 2.07197 R5 2.90827 -0.00006 -0.00002 -0.00016 -0.00018 2.90809 R6 2.07580 0.00003 0.00000 0.00011 0.00011 2.07591 R7 2.07750 -0.00003 0.00001 -0.00013 -0.00013 2.07738 R8 2.89815 -0.00005 0.00000 -0.00005 -0.00006 2.89809 R9 2.07583 0.00000 0.00000 0.00004 0.00004 2.07587 R10 2.07751 -0.00001 0.00001 -0.00011 -0.00011 2.07740 R11 2.07146 -0.00001 0.00000 -0.00003 -0.00003 2.07143 R12 2.07327 0.00000 0.00000 -0.00003 -0.00003 2.07324 R13 2.07185 0.00008 -0.00001 0.00027 0.00026 2.07211 A1 1.94158 0.00002 -0.00002 0.00043 0.00041 1.94199 A2 1.93495 0.00002 0.00001 -0.00006 -0.00005 1.93490 A3 1.95329 -0.00010 0.00002 -0.00072 -0.00069 1.95259 A4 1.87931 -0.00001 -0.00001 0.00010 0.00009 1.87940 A5 1.87433 0.00005 -0.00001 0.00038 0.00037 1.87470 A6 1.87705 0.00002 0.00000 -0.00010 -0.00010 1.87695 A7 1.98999 -0.00016 0.00005 -0.00090 -0.00085 1.98914 A8 1.89470 0.00046 -0.00035 -0.00015 -0.00050 1.89420 A9 1.91640 -0.00038 0.00034 0.00034 0.00068 1.91708 A10 1.89965 0.00010 -0.00003 0.00081 0.00078 1.90043 A11 1.90717 0.00003 -0.00003 -0.00010 -0.00013 1.90704 A12 1.85069 -0.00003 0.00001 0.00007 0.00007 1.85076 A13 1.98998 -0.00012 0.00005 -0.00075 -0.00070 1.98928 A14 1.90096 0.00000 -0.00001 -0.00015 -0.00017 1.90079 A15 1.90612 0.00009 -0.00004 0.00071 0.00066 1.90678 A16 1.89439 0.00051 -0.00035 0.00012 -0.00023 1.89416 A17 1.91655 -0.00045 0.00035 -0.00009 0.00026 1.91682 A18 1.85061 -0.00002 0.00000 0.00022 0.00023 1.85083 A19 1.94201 -0.00001 -0.00002 0.00017 0.00016 1.94216 A20 1.93472 0.00004 0.00001 0.00025 0.00026 1.93498 A21 1.95342 -0.00007 0.00002 -0.00055 -0.00053 1.95289 A22 1.87888 0.00001 -0.00001 0.00034 0.00033 1.87921 A23 1.87438 0.00003 0.00000 0.00001 0.00000 1.87438 A24 1.87706 0.00000 0.00001 -0.00022 -0.00021 1.87685 D1 -3.13658 -0.00025 0.00036 -0.00027 0.00009 -3.13649 D2 -1.01593 0.00011 0.00010 0.00007 0.00017 -1.01577 D3 1.00002 0.00012 0.00010 0.00025 0.00035 1.00037 D4 -1.04586 -0.00023 0.00034 0.00009 0.00044 -1.04542 D5 1.07479 0.00013 0.00008 0.00043 0.00052 1.07531 D6 3.09074 0.00014 0.00009 0.00061 0.00070 3.09144 D7 1.04983 -0.00025 0.00037 -0.00056 -0.00019 1.04963 D8 -3.11271 0.00011 0.00011 -0.00023 -0.00011 -3.11283 D9 -1.09677 0.00012 0.00011 -0.00004 0.00007 -1.09670 D10 -1.31947 0.00117 0.00000 0.00000 0.00000 -1.31947 D11 2.84526 0.00060 0.00043 0.00046 0.00089 2.84615 D12 0.83154 0.00056 0.00046 -0.00011 0.00035 0.83189 D13 2.84582 0.00062 0.00044 0.00020 0.00063 2.84645 D14 0.72736 0.00004 0.00087 0.00066 0.00152 0.72888 D15 -1.28637 0.00001 0.00089 0.00009 0.00098 -1.28538 D16 0.83214 0.00058 0.00046 -0.00027 0.00019 0.83233 D17 -1.28632 0.00000 0.00089 0.00018 0.00108 -1.28524 D18 2.98315 -0.00003 0.00092 -0.00038 0.00054 2.98368 D19 -3.13837 -0.00021 0.00034 0.00160 0.00194 -3.13643 D20 -1.04805 -0.00018 0.00032 0.00232 0.00264 -1.04541 D21 1.04758 -0.00020 0.00034 0.00185 0.00219 1.04977 D22 -1.01627 0.00008 0.00009 0.00100 0.00109 -1.01518 D23 1.07405 0.00011 0.00007 0.00172 0.00179 1.07584 D24 -3.11350 0.00009 0.00010 0.00124 0.00134 -3.11216 D25 0.99949 0.00010 0.00010 0.00128 0.00138 1.00087 D26 3.08981 0.00013 0.00007 0.00200 0.00207 3.09188 D27 -1.09774 0.00011 0.00010 0.00153 0.00163 -1.09612 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005473 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.923659D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571579 -0.395285 0.867354 2 6 0 0.606192 0.233807 0.113385 3 6 0 1.986438 -0.233635 0.607968 4 6 0 2.417439 0.395229 1.938648 5 1 0 3.406483 0.036475 2.246287 6 1 0 2.470563 1.487887 1.855434 7 1 0 1.716690 0.159242 2.748343 8 1 0 2.739147 0.011095 -0.153769 9 1 0 1.988015 -1.329447 0.695630 10 1 0 0.508890 -0.011196 -0.953040 11 1 0 0.549134 1.329618 0.179742 12 1 0 -1.530889 -0.036456 0.476850 13 1 0 -0.559529 -1.487899 0.769095 14 1 0 -0.544186 -0.159435 1.937778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533417 0.000000 3 C 2.576211 1.538894 0.000000 4 C 3.272126 2.576482 1.533603 0.000000 5 H 4.232357 3.525598 2.184851 1.096154 0.000000 6 H 3.711774 2.843121 2.180410 1.097110 1.770680 7 H 3.013601 2.860379 2.192788 1.096515 1.767069 8 H 3.488373 2.161128 1.098502 2.151572 2.491235 9 H 2.730141 2.166151 1.099314 2.168872 2.506458 10 H 2.151458 1.098524 2.160874 3.488495 4.316713 11 H 2.168894 1.099301 2.166329 2.730823 3.755964 12 H 1.096142 2.184551 3.525289 4.232316 5.245366 13 H 1.097090 2.180168 2.842726 3.711652 4.498341 14 H 1.096441 2.192354 2.859713 3.013117 3.967536 6 7 8 9 10 6 H 0.000000 7 H 1.769438 0.000000 8 H 2.507977 3.080523 0.000000 9 H 3.084700 2.550185 1.755771 0.000000 10 H 3.739376 3.897186 2.369257 2.577540 0.000000 11 H 2.554384 3.054615 2.577963 3.067108 1.755733 12 H 4.498415 3.967964 4.316613 3.755314 2.491169 13 H 4.383708 3.436811 3.738974 2.553524 2.507573 14 H 3.436446 2.422835 3.896656 3.053506 3.080223 11 12 13 14 11 H 0.000000 12 H 2.506178 0.000000 13 H 3.084619 1.770772 0.000000 14 H 2.550160 1.767206 1.769427 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8663790 4.4912478 3.9690364 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6167998883 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000105 0.000127 -0.000254 Rot= 1.000000 0.000022 0.000023 0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456394346 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025062 0.001013604 0.000889049 2 6 -0.000273053 -0.001808693 -0.000969759 3 6 0.000821248 0.001815009 -0.000582129 4 6 -0.000579457 -0.001013544 0.000661679 5 1 0.000002152 -0.000009062 -0.000014357 6 1 0.000002605 -0.000005407 0.000005136 7 1 0.000012109 -0.000011730 0.000001161 8 1 -0.000004533 0.000004898 -0.000008799 9 1 0.000006785 0.000000784 -0.000006200 10 1 -0.000011450 0.000015827 -0.000000615 11 1 -0.000002573 0.000000870 0.000013177 12 1 0.000001443 0.000003715 0.000009015 13 1 -0.000000606 0.000000673 -0.000002207 14 1 0.000000267 -0.000006944 0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815009 RMS 0.000539286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210495 RMS 0.000258887 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-07 DEPred=-4.92D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.52D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00238 0.00281 0.01388 0.03541 0.04114 Eigenvalues --- 0.04171 0.04764 0.04800 0.04884 0.05034 Eigenvalues --- 0.07473 0.07565 0.10546 0.11026 0.12667 Eigenvalues --- 0.12787 0.14142 0.14626 0.15978 0.16147 Eigenvalues --- 0.21520 0.22031 0.28227 0.29010 0.30502 Eigenvalues --- 0.32945 0.33112 0.33311 0.33328 0.33477 Eigenvalues --- 0.33592 0.33840 0.33919 0.34368 0.34675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.37848505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02333 -0.02333 Iteration 1 RMS(Cart)= 0.00028170 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89774 0.00000 0.00000 0.00000 0.00000 2.89774 R2 2.07141 0.00000 0.00000 -0.00001 -0.00001 2.07140 R3 2.07320 0.00000 0.00000 0.00000 0.00001 2.07320 R4 2.07197 0.00000 0.00000 -0.00001 0.00000 2.07197 R5 2.90809 0.00001 0.00000 0.00002 0.00001 2.90810 R6 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R7 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07736 R8 2.89809 0.00000 0.00000 0.00001 0.00001 2.89810 R9 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R10 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R11 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R12 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R13 2.07211 0.00000 0.00001 -0.00001 0.00000 2.07211 A1 1.94199 0.00000 0.00001 -0.00005 -0.00004 1.94195 A2 1.93490 0.00000 0.00000 0.00000 0.00000 1.93489 A3 1.95259 0.00001 -0.00002 0.00006 0.00004 1.95263 A4 1.87940 0.00000 0.00000 0.00000 0.00000 1.87939 A5 1.87470 0.00000 0.00001 0.00000 0.00001 1.87471 A6 1.87695 0.00000 0.00000 0.00000 0.00000 1.87694 A7 1.98914 0.00001 -0.00002 0.00005 0.00003 1.98917 A8 1.89420 0.00048 -0.00001 0.00000 -0.00001 1.89419 A9 1.91708 -0.00048 0.00002 -0.00004 -0.00003 1.91706 A10 1.90043 -0.00001 0.00002 0.00002 0.00004 1.90047 A11 1.90704 0.00002 0.00000 -0.00003 -0.00004 1.90700 A12 1.85076 0.00000 0.00000 -0.00001 -0.00001 1.85076 A13 1.98928 0.00000 -0.00002 0.00000 -0.00002 1.98926 A14 1.90079 -0.00002 0.00000 -0.00003 -0.00004 1.90076 A15 1.90678 0.00003 0.00002 0.00011 0.00012 1.90690 A16 1.89416 0.00049 -0.00001 0.00000 -0.00001 1.89415 A17 1.91682 -0.00049 0.00001 -0.00006 -0.00005 1.91676 A18 1.85083 0.00000 0.00001 -0.00001 -0.00001 1.85082 A19 1.94216 -0.00001 0.00000 -0.00006 -0.00006 1.94211 A20 1.93498 0.00000 0.00001 0.00001 0.00002 1.93500 A21 1.95289 0.00001 -0.00001 0.00006 0.00004 1.95294 A22 1.87921 0.00000 0.00001 0.00000 0.00001 1.87922 A23 1.87438 0.00000 0.00000 -0.00001 -0.00001 1.87437 A24 1.87685 0.00000 0.00000 0.00000 0.00000 1.87685 D1 -3.13649 -0.00023 0.00000 0.00028 0.00028 -3.13620 D2 -1.01577 0.00011 0.00000 0.00035 0.00036 -1.01541 D3 1.00037 0.00012 0.00001 0.00032 0.00033 1.00069 D4 -1.04542 -0.00023 0.00001 0.00025 0.00026 -1.04516 D5 1.07531 0.00011 0.00001 0.00032 0.00033 1.07563 D6 3.09144 0.00012 0.00002 0.00028 0.00030 3.09174 D7 1.04963 -0.00023 0.00000 0.00028 0.00027 1.04991 D8 -3.11283 0.00011 0.00000 0.00035 0.00035 -3.11248 D9 -1.09670 0.00012 0.00000 0.00032 0.00032 -1.09638 D10 -1.31947 0.00121 0.00000 0.00000 0.00000 -1.31947 D11 2.84615 0.00060 0.00002 0.00003 0.00005 2.84620 D12 0.83189 0.00060 0.00001 0.00000 0.00001 0.83189 D13 2.84645 0.00060 0.00001 -0.00006 -0.00004 2.84641 D14 0.72888 -0.00002 0.00004 -0.00003 0.00000 0.72888 D15 -1.28538 -0.00002 0.00002 -0.00006 -0.00003 -1.28542 D16 0.83233 0.00060 0.00000 -0.00004 -0.00004 0.83229 D17 -1.28524 -0.00001 0.00003 -0.00002 0.00001 -1.28523 D18 2.98368 -0.00002 0.00001 -0.00004 -0.00003 2.98365 D19 -3.13643 -0.00022 0.00005 0.00058 0.00063 -3.13580 D20 -1.04541 -0.00022 0.00006 0.00055 0.00061 -1.04480 D21 1.04977 -0.00022 0.00005 0.00060 0.00065 1.05043 D22 -1.01518 0.00011 0.00003 0.00054 0.00057 -1.01461 D23 1.07584 0.00011 0.00004 0.00051 0.00055 1.07639 D24 -3.11216 0.00011 0.00003 0.00056 0.00059 -3.11157 D25 1.00087 0.00011 0.00003 0.00049 0.00053 1.00139 D26 3.09188 0.00011 0.00005 0.00046 0.00051 3.09239 D27 -1.09612 0.00012 0.00004 0.00051 0.00055 -1.09557 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-6.370483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.2676 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8613 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8753 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6815 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4124 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9693 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.5296 -DE/DX = 0.0005 ! ! A9 A(1,2,11) 109.8408 -DE/DX = -0.0005 ! ! A10 A(3,2,10) 108.8866 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.2651 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0409 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9772 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9075 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2505 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.5271 -DE/DX = 0.0005 ! ! A17 A(4,3,9) 109.8255 -DE/DX = -0.0005 ! ! A18 A(8,3,9) 106.0448 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2777 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8663 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8924 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6711 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3942 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5355 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.7076 -DE/DX = -0.0002 ! ! D2 D(12,1,2,10) -58.1991 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 57.3167 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -59.898 -DE/DX = -0.0002 ! ! D5 D(13,1,2,10) 61.6105 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 177.1263 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 60.1395 -DE/DX = -0.0002 ! ! D8 D(14,1,2,10) -178.352 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -62.8362 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -75.5999 -DE/DX = 0.0012 ! ! D11 D(1,2,3,8) 163.0723 -DE/DX = 0.0006 ! ! D12 D(1,2,3,9) 47.6635 -DE/DX = 0.0006 ! ! D13 D(10,2,3,4) 163.0896 -DE/DX = 0.0006 ! ! D14 D(10,2,3,8) 41.7617 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -73.647 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 47.6891 -DE/DX = 0.0006 ! ! D17 D(11,2,3,8) -73.6388 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 170.9525 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.7041 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -59.8976 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 60.1476 -DE/DX = -0.0002 ! ! D22 D(8,3,4,5) -58.1654 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 61.6411 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -178.3137 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 57.3454 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 177.1519 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -62.8029 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928471 RMS(Int)= 0.00637235 Iteration 2 RMS(Cart)= 0.00004778 RMS(Int)= 0.00637227 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637227 Iteration 1 RMS(Cart)= 0.00612080 RMS(Int)= 0.00419499 Iteration 2 RMS(Cart)= 0.00403377 RMS(Int)= 0.00464242 Iteration 3 RMS(Cart)= 0.00265734 RMS(Int)= 0.00533644 Iteration 4 RMS(Cart)= 0.00175016 RMS(Int)= 0.00590855 Iteration 5 RMS(Cart)= 0.00115250 RMS(Int)= 0.00632127 Iteration 6 RMS(Cart)= 0.00075886 RMS(Int)= 0.00660557 Iteration 7 RMS(Cart)= 0.00049963 RMS(Int)= 0.00679747 Iteration 8 RMS(Cart)= 0.00032895 RMS(Int)= 0.00692568 Iteration 9 RMS(Cart)= 0.00021656 RMS(Int)= 0.00701084 Iteration 10 RMS(Cart)= 0.00014257 RMS(Int)= 0.00706723 Iteration 11 RMS(Cart)= 0.00009386 RMS(Int)= 0.00710448 Iteration 12 RMS(Cart)= 0.00006179 RMS(Int)= 0.00712907 Iteration 13 RMS(Cart)= 0.00004068 RMS(Int)= 0.00714527 Iteration 14 RMS(Cart)= 0.00002678 RMS(Int)= 0.00715596 Iteration 15 RMS(Cart)= 0.00001763 RMS(Int)= 0.00716299 Iteration 16 RMS(Cart)= 0.00001161 RMS(Int)= 0.00716763 Iteration 17 RMS(Cart)= 0.00000764 RMS(Int)= 0.00717068 Iteration 18 RMS(Cart)= 0.00000503 RMS(Int)= 0.00717269 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00717401 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00717488 Iteration 21 RMS(Cart)= 0.00000144 RMS(Int)= 0.00717545 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559620 -0.382631 0.880542 2 6 0 0.609476 0.224062 0.095275 3 6 0 1.995421 -0.223983 0.591927 4 6 0 2.399786 0.382620 1.941227 5 1 0 3.389089 0.030170 2.255248 6 1 0 2.439848 1.477387 1.881276 7 1 0 1.691082 0.120974 2.736027 8 1 0 2.744382 0.026694 -0.171573 9 1 0 2.011515 -1.319221 0.685247 10 1 0 0.516144 -0.026853 -0.970134 11 1 0 0.537785 1.319300 0.156796 12 1 0 -1.523145 -0.029819 0.494965 13 1 0 -0.552513 -1.477350 0.808324 14 1 0 -0.516440 -0.121350 1.944557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533462 0.000000 3 C 2.576180 1.538913 0.000000 4 C 3.235545 2.576411 1.533652 0.000000 5 H 4.201491 3.525525 2.184843 1.096152 0.000000 6 H 3.668507 2.847961 2.180504 1.097139 1.770692 7 H 2.960085 2.855533 2.192893 1.096552 1.767094 8 H 3.491550 2.160552 1.098505 2.170104 2.510999 9 H 2.743369 2.166911 1.099324 2.150466 2.486659 10 H 2.169988 1.098529 2.160360 3.491676 4.319740 11 H 2.150505 1.099304 2.166971 2.743832 3.767664 12 H 1.096142 2.184555 3.525253 4.201330 5.218452 13 H 1.097121 2.180243 2.847757 3.668654 4.461214 14 H 1.096477 2.192451 2.854748 2.959455 3.920797 6 7 8 9 10 6 H 0.000000 7 H 1.769493 0.000000 8 H 2.532081 3.093940 0.000000 9 H 3.071640 2.526368 1.755769 0.000000 10 H 3.754186 3.890753 2.367617 2.578107 0.000000 11 H 2.572288 3.068959 2.578318 3.068050 1.755724 12 H 4.460812 3.921269 4.319636 3.767305 2.511021 13 H 4.340036 3.362201 3.753913 2.571845 2.531577 14 H 3.361488 2.357604 3.890101 3.067786 3.093637 11 12 13 14 11 H 0.000000 12 H 2.486345 0.000000 13 H 3.071560 1.770781 0.000000 14 H 2.526450 1.767244 1.769481 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6202104 4.5692133 3.9904324 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7508963725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001838 0.002078 -0.005121 Rot= 1.000000 -0.000132 0.000003 0.000394 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456376390 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090496 -0.001284303 -0.001119506 2 6 -0.000089121 0.001123746 0.001639456 3 6 -0.001007255 -0.001118585 0.001321725 4 6 0.000789125 0.001284160 -0.000800417 5 1 0.000015800 0.000027171 -0.000052164 6 1 0.000111072 0.000204300 0.000397580 7 1 0.000157156 -0.000167710 -0.000459834 8 1 0.000706720 0.000975768 0.001522650 9 1 -0.000526805 -0.000592007 -0.001866124 10 1 -0.001531118 -0.000960509 0.000731403 11 1 0.001583568 0.000597277 -0.001085523 12 1 0.000021344 -0.000030190 -0.000030501 13 1 -0.000324543 -0.000210111 0.000232922 14 1 0.000184553 0.000150993 -0.000431667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866124 RMS 0.000851457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777007 RMS 0.000638192 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00281 0.01387 0.03539 0.04109 Eigenvalues --- 0.04167 0.04764 0.04800 0.04883 0.05034 Eigenvalues --- 0.07468 0.07558 0.10549 0.11027 0.12666 Eigenvalues --- 0.12787 0.14134 0.14626 0.15978 0.16142 Eigenvalues --- 0.21529 0.22009 0.28226 0.29018 0.30488 Eigenvalues --- 0.32947 0.33115 0.33313 0.33328 0.33476 Eigenvalues --- 0.33593 0.33838 0.33920 0.34363 0.34676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00585039D-04 EMin= 2.37630506D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02170179 RMS(Int)= 0.00029286 Iteration 2 RMS(Cart)= 0.00031352 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006251 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 0.00000 0.00000 -0.00020 -0.00020 2.89762 R2 2.07141 -0.00002 0.00000 -0.00008 -0.00008 2.07133 R3 2.07326 0.00019 0.00000 0.00022 0.00022 2.07348 R4 2.07204 -0.00038 0.00000 -0.00068 -0.00068 2.07136 R5 2.90812 0.00005 0.00000 -0.00129 -0.00129 2.90684 R6 2.07592 -0.00036 0.00000 0.00008 0.00008 2.07600 R7 2.07738 0.00043 0.00000 0.00032 0.00032 2.07770 R8 2.89818 0.00003 0.00000 -0.00005 -0.00005 2.89813 R9 2.07587 -0.00036 0.00000 0.00006 0.00006 2.07593 R10 2.07742 0.00043 0.00000 0.00040 0.00040 2.07782 R11 2.07143 -0.00001 0.00000 -0.00011 -0.00011 2.07132 R12 2.07329 0.00019 0.00000 0.00022 0.00022 2.07351 R13 2.07218 -0.00039 0.00000 -0.00070 -0.00070 2.07148 A1 1.94194 -0.00007 0.00000 -0.00172 -0.00172 1.94022 A2 1.93491 0.00070 0.00000 0.00082 0.00082 1.93573 A3 1.95263 -0.00055 0.00000 0.00131 0.00131 1.95395 A4 1.87937 -0.00023 0.00000 -0.00043 -0.00043 1.87894 A5 1.87472 0.00018 0.00000 -0.00028 -0.00028 1.87444 A6 1.87695 -0.00004 0.00000 0.00026 0.00025 1.87720 A7 1.98904 0.00066 0.00000 0.00405 0.00393 1.99297 A8 1.91932 -0.00177 0.00000 -0.02304 -0.02300 1.89632 A9 1.89209 0.00141 0.00000 0.02217 0.02218 1.91427 A10 1.89971 0.00082 0.00000 -0.00107 -0.00115 1.89856 A11 1.90788 -0.00126 0.00000 -0.00224 -0.00242 1.90546 A12 1.85074 0.00010 0.00000 -0.00002 0.00012 1.85086 A13 1.98912 0.00069 0.00000 0.00383 0.00370 1.99282 A14 1.89999 0.00081 0.00000 -0.00133 -0.00142 1.89857 A15 1.90778 -0.00127 0.00000 -0.00136 -0.00154 1.90624 A16 1.91927 -0.00178 0.00000 -0.02314 -0.02310 1.89617 A17 1.89179 0.00140 0.00000 0.02200 0.02200 1.91380 A18 1.85081 0.00010 0.00000 -0.00012 0.00002 1.85084 A19 1.94209 -0.00006 0.00000 -0.00187 -0.00187 1.94023 A20 1.93502 0.00072 0.00000 0.00095 0.00095 1.93597 A21 1.95294 -0.00055 0.00000 0.00141 0.00141 1.95435 A22 1.87920 -0.00024 0.00000 -0.00046 -0.00046 1.87874 A23 1.87438 0.00017 0.00000 -0.00037 -0.00037 1.87401 A24 1.87685 -0.00004 0.00000 0.00030 0.00030 1.87715 D1 3.13525 -0.00019 0.00000 0.02622 0.02624 -3.12169 D2 -1.00956 0.00001 0.00000 0.01023 0.01030 -0.99927 D3 1.00657 -0.00004 0.00000 0.01016 0.01006 1.01664 D4 -1.05692 -0.00006 0.00000 0.02509 0.02512 -1.03180 D5 1.08146 0.00015 0.00000 0.00910 0.00917 1.09063 D6 3.09759 0.00009 0.00000 0.00903 0.00893 3.10653 D7 1.03817 0.00001 0.00000 0.02686 0.02689 1.06506 D8 -3.10664 0.00021 0.00000 0.01087 0.01094 -3.09570 D9 -1.09050 0.00016 0.00000 0.01080 0.01071 -1.07980 D10 -1.25664 -0.00142 0.00000 0.00000 0.00001 -1.25663 D11 2.87725 -0.00020 0.00000 0.02837 0.02839 2.90563 D12 0.86290 -0.00008 0.00000 0.02999 0.02997 0.89288 D13 2.87746 -0.00020 0.00000 0.02789 0.02790 2.90536 D14 0.72816 0.00101 0.00000 0.05626 0.05628 0.78444 D15 -1.28618 0.00114 0.00000 0.05787 0.05787 -1.22831 D16 0.86330 -0.00008 0.00000 0.02971 0.02970 0.89300 D17 -1.28600 0.00113 0.00000 0.05809 0.05808 -1.22792 D18 2.98285 0.00126 0.00000 0.05970 0.05966 3.04251 D19 3.13565 -0.00019 0.00000 0.02887 0.02890 -3.11864 D20 -1.05655 -0.00006 0.00000 0.02768 0.02771 -1.02885 D21 1.03869 0.00001 0.00000 0.02967 0.02970 1.06839 D22 -1.00876 0.00001 0.00000 0.01230 0.01237 -0.99639 D23 1.08222 0.00015 0.00000 0.01111 0.01118 1.09340 D24 -3.10572 0.00022 0.00000 0.01310 0.01317 -3.09255 D25 1.00727 -0.00005 0.00000 0.01197 0.01187 1.01914 D26 3.09825 0.00009 0.00000 0.01078 0.01068 3.10893 D27 -1.08969 0.00016 0.00000 0.01276 0.01267 -1.07702 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.054609 0.001800 NO RMS Displacement 0.021672 0.001200 NO Predicted change in Energy=-2.052472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565480 -0.375933 0.880990 2 6 0 0.608857 0.225420 0.099653 3 6 0 1.993120 -0.225904 0.595918 4 6 0 2.403733 0.376213 1.945312 5 1 0 3.404788 0.040945 2.240119 6 1 0 2.421090 1.472238 1.896311 7 1 0 1.713721 0.092076 2.748284 8 1 0 2.745502 0.050277 -0.155363 9 1 0 2.014979 -1.323428 0.658720 10 1 0 0.505098 -0.050991 -0.958503 11 1 0 0.553108 1.322941 0.133950 12 1 0 -1.525720 -0.038152 0.474440 13 1 0 -0.549526 -1.471869 0.829982 14 1 0 -0.540461 -0.093834 1.939890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533355 0.000000 3 C 2.578799 1.538231 0.000000 4 C 3.242642 2.578910 1.533627 0.000000 5 H 4.217113 3.526025 2.183440 1.096096 0.000000 6 H 3.655982 2.840198 2.181253 1.097256 1.770441 7 H 2.983383 2.872934 2.193593 1.096181 1.766508 8 H 3.495466 2.158926 1.098535 2.153109 2.484568 9 H 2.757883 2.165332 1.099537 2.166847 2.508765 10 H 2.153011 1.098573 2.158941 3.495634 4.318313 11 H 2.166905 1.099471 2.164710 2.757198 3.769819 12 H 1.096102 2.183198 3.525938 4.216131 5.237726 13 H 1.097239 2.180830 2.841173 3.658019 4.462476 14 H 1.096118 2.193017 2.871016 2.981484 3.958950 6 7 8 9 10 6 H 0.000000 7 H 1.769484 0.000000 8 H 2.517257 3.081799 0.000000 9 H 3.084202 2.541787 1.755978 0.000000 10 H 3.760480 3.901475 2.382163 2.552302 0.000000 11 H 2.572463 3.113967 2.551465 3.068505 1.755975 12 H 4.458733 3.959962 4.318311 3.771265 2.485500 13 H 4.316176 3.353818 3.760990 2.574500 2.515910 14 H 3.350412 2.401957 3.899796 3.111843 3.081511 11 12 13 14 11 H 0.000000 12 H 2.507993 0.000000 13 H 3.084027 1.770568 0.000000 14 H 2.542551 1.766743 1.769451 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6612838 4.5526102 3.9788281 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6896200870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.62D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001266 0.004663 0.003499 Rot= 1.000000 -0.000275 0.000021 0.000913 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456578763 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041155 0.000583003 0.000468296 2 6 -0.000167551 -0.001096973 -0.000541966 3 6 0.000483219 0.001103913 -0.000307933 4 6 -0.000295956 -0.000616284 0.000326083 5 1 0.000031275 -0.000006089 0.000018287 6 1 0.000000142 -0.000010763 0.000010486 7 1 -0.000082281 -0.000037750 -0.000004145 8 1 0.000009392 0.000019005 0.000023793 9 1 -0.000036735 0.000021735 -0.000060214 10 1 -0.000036461 -0.000004355 0.000027479 11 1 0.000008602 0.000011869 -0.000024905 12 1 -0.000026045 -0.000004594 0.000015450 13 1 -0.000003153 0.000005151 0.000014615 14 1 0.000074398 0.000032133 0.000034675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103913 RMS 0.000317537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769664 RMS 0.000171077 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.05D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.0363D+00 4.7347D-01 Trust test= 9.86D-01 RLast= 1.58D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00281 0.01403 0.03538 0.04116 Eigenvalues --- 0.04171 0.04762 0.04802 0.04886 0.05034 Eigenvalues --- 0.07477 0.07570 0.10406 0.11028 0.12667 Eigenvalues --- 0.12788 0.14146 0.14742 0.15784 0.16144 Eigenvalues --- 0.21606 0.22040 0.28229 0.29012 0.30537 Eigenvalues --- 0.32949 0.33106 0.33313 0.33328 0.33485 Eigenvalues --- 0.33594 0.33848 0.33919 0.34369 0.34676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.84652746D-07 EMin= 2.40907592D-03 Quartic linear search produced a step of 0.01053. Iteration 1 RMS(Cart)= 0.00154057 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89762 -0.00004 0.00000 -0.00004 -0.00004 2.89758 R2 2.07133 0.00002 0.00000 0.00003 0.00003 2.07136 R3 2.07348 0.00000 0.00000 -0.00004 -0.00003 2.07345 R4 2.07136 0.00004 -0.00001 0.00012 0.00011 2.07148 R5 2.90684 -0.00005 -0.00001 -0.00002 -0.00004 2.90680 R6 2.07600 -0.00002 0.00000 -0.00002 -0.00002 2.07598 R7 2.07770 0.00000 0.00000 -0.00004 -0.00004 2.07766 R8 2.89813 -0.00003 0.00000 -0.00005 -0.00005 2.89808 R9 2.07593 -0.00001 0.00000 0.00000 0.00000 2.07593 R10 2.07782 -0.00002 0.00000 -0.00012 -0.00011 2.07771 R11 2.07132 0.00003 0.00000 0.00007 0.00007 2.07139 R12 2.07351 0.00000 0.00000 -0.00003 -0.00003 2.07349 R13 2.07148 0.00006 -0.00001 0.00019 0.00018 2.07166 A1 1.94022 0.00005 -0.00002 0.00060 0.00058 1.94080 A2 1.93573 0.00003 0.00001 0.00001 0.00002 1.93575 A3 1.95395 -0.00012 0.00001 -0.00080 -0.00078 1.95317 A4 1.87894 -0.00002 0.00000 0.00010 0.00009 1.87904 A5 1.87444 0.00003 0.00000 0.00013 0.00013 1.87457 A6 1.87720 0.00003 0.00000 -0.00003 -0.00003 1.87718 A7 1.99297 -0.00020 0.00004 -0.00117 -0.00113 1.99184 A8 1.89632 0.00035 -0.00024 0.00005 -0.00020 1.89612 A9 1.91427 -0.00023 0.00023 0.00042 0.00065 1.91492 A10 1.89856 0.00006 -0.00001 0.00027 0.00026 1.89881 A11 1.90546 0.00007 -0.00003 0.00044 0.00041 1.90587 A12 1.85086 -0.00003 0.00000 0.00007 0.00007 1.85094 A13 1.99282 -0.00012 0.00004 -0.00076 -0.00073 1.99210 A14 1.89857 0.00006 -0.00001 0.00048 0.00046 1.89904 A15 1.90624 0.00000 -0.00002 -0.00034 -0.00035 1.90588 A16 1.89617 0.00032 -0.00024 0.00008 -0.00016 1.89600 A17 1.91380 -0.00023 0.00023 0.00049 0.00072 1.91452 A18 1.85084 -0.00002 0.00000 0.00011 0.00012 1.85095 A19 1.94023 0.00006 -0.00002 0.00063 0.00061 1.94084 A20 1.93597 0.00002 0.00001 -0.00007 -0.00006 1.93591 A21 1.95435 -0.00011 0.00001 -0.00072 -0.00070 1.95365 A22 1.87874 -0.00002 0.00000 0.00008 0.00008 1.87881 A23 1.87401 0.00003 0.00000 0.00019 0.00018 1.87419 A24 1.87715 0.00002 0.00000 -0.00010 -0.00010 1.87705 D1 -3.12169 -0.00015 0.00028 -0.00011 0.00017 -3.12152 D2 -0.99927 0.00005 0.00011 -0.00051 -0.00040 -0.99967 D3 1.01664 0.00007 0.00011 -0.00017 -0.00006 1.01657 D4 -1.03180 -0.00012 0.00026 0.00042 0.00068 -1.03112 D5 1.09063 0.00008 0.00010 0.00001 0.00011 1.09074 D6 3.10653 0.00010 0.00009 0.00035 0.00045 3.10698 D7 1.06506 -0.00015 0.00028 -0.00015 0.00014 1.06519 D8 -3.09570 0.00005 0.00012 -0.00055 -0.00044 -3.09614 D9 -1.07980 0.00008 0.00011 -0.00021 -0.00010 -1.07990 D10 -1.25663 0.00077 0.00000 0.00000 0.00000 -1.25663 D11 2.90563 0.00039 0.00030 0.00006 0.00036 2.90599 D12 0.89288 0.00038 0.00032 -0.00016 0.00016 0.89304 D13 2.90536 0.00041 0.00029 0.00053 0.00082 2.90618 D14 0.78444 0.00003 0.00059 0.00059 0.00118 0.78562 D15 -1.22831 0.00002 0.00061 0.00037 0.00098 -1.22733 D16 0.89300 0.00038 0.00031 0.00006 0.00037 0.89337 D17 -1.22792 0.00000 0.00061 0.00012 0.00073 -1.22719 D18 3.04251 -0.00001 0.00063 -0.00010 0.00053 3.04304 D19 -3.11864 -0.00018 0.00030 -0.00235 -0.00204 -3.12068 D20 -1.02885 -0.00015 0.00029 -0.00187 -0.00158 -1.03043 D21 1.06839 -0.00018 0.00031 -0.00254 -0.00222 1.06616 D22 -0.99639 0.00006 0.00013 -0.00219 -0.00206 -0.99845 D23 1.09340 0.00008 0.00012 -0.00171 -0.00160 1.09180 D24 -3.09255 0.00005 0.00014 -0.00238 -0.00224 -3.09479 D25 1.01914 0.00009 0.00012 -0.00174 -0.00162 1.01752 D26 3.10893 0.00011 0.00011 -0.00126 -0.00115 3.10777 D27 -1.07702 0.00008 0.00013 -0.00193 -0.00179 -1.07882 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005726 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-5.117729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564445 -0.376058 0.881418 2 6 0 0.608984 0.226019 0.099319 3 6 0 1.993065 -0.225960 0.595435 4 6 0 2.402898 0.376074 1.945073 5 1 0 3.402926 0.039499 2.241997 6 1 0 2.421828 1.472038 1.895626 7 1 0 1.710691 0.093298 2.746764 8 1 0 2.745967 0.050357 -0.155276 9 1 0 2.014225 -1.323476 0.657558 10 1 0 0.504558 -0.050619 -0.958699 11 1 0 0.553326 1.323530 0.133488 12 1 0 -1.525479 -0.038947 0.476147 13 1 0 -0.547754 -1.471972 0.830559 14 1 0 -0.537980 -0.093783 1.940297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533332 0.000000 3 C 2.577823 1.538212 0.000000 4 C 3.240708 2.578266 1.533600 0.000000 5 H 4.214723 3.525900 2.183882 1.096130 0.000000 6 H 3.655393 2.840016 2.181176 1.097243 1.770507 7 H 2.979271 2.870599 2.193143 1.096276 1.766732 8 H 3.495052 2.159253 1.098536 2.152964 2.485685 9 H 2.756311 2.165009 1.099476 2.167310 2.509310 10 H 2.152837 1.098561 2.159105 3.495376 4.318925 11 H 2.167351 1.099453 2.164986 2.756888 3.770248 12 H 1.096118 2.183607 3.525529 4.214515 5.235796 13 H 1.097221 2.180809 2.839646 3.655648 4.459212 14 H 1.096177 2.192487 2.869200 2.978179 3.954684 6 7 8 9 10 6 H 0.000000 7 H 1.769485 0.000000 8 H 2.516434 3.081473 0.000000 9 H 3.084453 2.542471 1.756008 0.000000 10 H 3.760529 3.899478 2.383191 2.551773 0.000000 11 H 2.572642 3.111620 2.551868 3.068471 1.756000 12 H 4.458613 3.955501 4.318787 3.769937 2.485955 13 H 4.315087 3.349998 3.760047 2.572103 2.515761 14 H 3.348769 2.396228 3.898270 3.109873 3.081060 11 12 13 14 11 H 0.000000 12 H 2.509022 0.000000 13 H 3.084334 1.770625 0.000000 14 H 2.542496 1.766889 1.769469 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6531831 4.5567975 3.9818041 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7063953142 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.63D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000026 0.000128 -0.000115 Rot= 1.000000 -0.000041 -0.000014 -0.000022 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456579254 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017570 0.000689900 0.000561596 2 6 -0.000188513 -0.001232509 -0.000615792 3 6 0.000538478 0.001244426 -0.000369048 4 6 -0.000363252 -0.000695512 0.000415248 5 1 0.000004717 -0.000010573 -0.000008736 6 1 0.000004628 -0.000008335 0.000001913 7 1 0.000010406 -0.000011187 -0.000000935 8 1 -0.000008581 0.000003339 -0.000006943 9 1 -0.000003150 0.000001547 -0.000006860 10 1 -0.000003907 0.000012088 0.000004815 11 1 -0.000009379 0.000004638 0.000009488 12 1 -0.000002211 0.000004575 0.000010281 13 1 0.000000040 0.000001414 -0.000000670 14 1 0.000003153 -0.000003811 0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244426 RMS 0.000361533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798667 RMS 0.000170868 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.91D-07 DEPred=-5.12D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 6.42D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00277 0.01399 0.03509 0.04122 Eigenvalues --- 0.04172 0.04764 0.04803 0.04882 0.05019 Eigenvalues --- 0.07473 0.07560 0.10658 0.10979 0.12666 Eigenvalues --- 0.12786 0.14152 0.14727 0.15975 0.16157 Eigenvalues --- 0.21911 0.21956 0.28298 0.29008 0.30735 Eigenvalues --- 0.32951 0.33104 0.33301 0.33329 0.33489 Eigenvalues --- 0.33601 0.33855 0.33918 0.34375 0.34659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.13757918D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95975 0.04025 Iteration 1 RMS(Cart)= 0.00019172 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89758 0.00000 0.00000 0.00000 0.00000 2.89758 R2 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R3 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R4 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R5 2.90680 0.00001 0.00000 0.00002 0.00002 2.90682 R6 2.07598 0.00000 0.00000 -0.00001 -0.00001 2.07597 R7 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 R8 2.89808 0.00000 0.00000 -0.00001 0.00000 2.89808 R9 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 R10 2.07771 0.00000 0.00000 -0.00001 0.00000 2.07771 R11 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R12 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R13 2.07166 0.00000 -0.00001 0.00001 0.00000 2.07166 A1 1.94080 0.00000 -0.00002 0.00002 0.00000 1.94080 A2 1.93575 0.00000 0.00000 -0.00001 -0.00001 1.93575 A3 1.95317 0.00000 0.00003 -0.00003 0.00000 1.95317 A4 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A5 1.87457 0.00000 -0.00001 0.00001 0.00001 1.87458 A6 1.87718 0.00000 0.00000 -0.00001 -0.00001 1.87717 A7 1.99184 0.00001 0.00005 -0.00001 0.00003 1.99187 A8 1.89612 0.00032 0.00001 0.00000 0.00000 1.89613 A9 1.91492 -0.00032 -0.00003 -0.00001 -0.00004 1.91488 A10 1.89881 -0.00002 -0.00001 -0.00007 -0.00008 1.89873 A11 1.90587 0.00002 -0.00002 0.00010 0.00008 1.90595 A12 1.85094 0.00000 0.00000 0.00000 0.00000 1.85093 A13 1.99210 0.00002 0.00003 0.00006 0.00009 1.99219 A14 1.89904 -0.00002 -0.00002 -0.00002 -0.00003 1.89900 A15 1.90588 0.00001 0.00001 -0.00004 -0.00003 1.90585 A16 1.89600 0.00032 0.00001 0.00001 0.00002 1.89602 A17 1.91452 -0.00033 -0.00003 -0.00003 -0.00006 1.91446 A18 1.85095 0.00000 0.00000 0.00001 0.00001 1.85096 A19 1.94084 0.00000 -0.00002 0.00001 -0.00001 1.94083 A20 1.93591 0.00000 0.00000 0.00000 0.00000 1.93592 A21 1.95365 0.00000 0.00003 -0.00002 0.00001 1.95366 A22 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A23 1.87419 0.00000 -0.00001 -0.00001 -0.00001 1.87418 A24 1.87705 0.00000 0.00000 0.00000 0.00000 1.87705 D1 -3.12152 -0.00014 -0.00001 0.00040 0.00039 -3.12113 D2 -0.99967 0.00007 0.00002 0.00030 0.00032 -0.99935 D3 1.01657 0.00007 0.00000 0.00029 0.00029 1.01686 D4 -1.03112 -0.00014 -0.00003 0.00042 0.00040 -1.03072 D5 1.09074 0.00007 0.00000 0.00033 0.00032 1.09106 D6 3.10698 0.00007 -0.00002 0.00032 0.00030 3.10727 D7 1.06519 -0.00015 -0.00001 0.00039 0.00038 1.06558 D8 -3.09614 0.00007 0.00002 0.00029 0.00031 -3.09583 D9 -1.07990 0.00007 0.00000 0.00028 0.00028 -1.07961 D10 -1.25663 0.00080 0.00000 0.00000 0.00000 -1.25664 D11 2.90599 0.00039 -0.00001 -0.00005 -0.00006 2.90593 D12 0.89304 0.00039 -0.00001 -0.00003 -0.00004 0.89300 D13 2.90618 0.00039 -0.00003 0.00006 0.00003 2.90621 D14 0.78562 -0.00001 -0.00005 0.00002 -0.00003 0.78559 D15 -1.22733 -0.00001 -0.00004 0.00003 -0.00001 -1.22734 D16 0.89337 0.00040 -0.00001 0.00005 0.00003 0.89340 D17 -1.22719 -0.00001 -0.00003 0.00000 -0.00003 -1.22721 D18 3.04304 -0.00001 -0.00002 0.00002 0.00000 3.04304 D19 -3.12068 -0.00015 0.00008 0.00002 0.00010 -3.12058 D20 -1.03043 -0.00015 0.00006 0.00004 0.00010 -1.03032 D21 1.06616 -0.00015 0.00009 0.00003 0.00012 1.06628 D22 -0.99845 0.00007 0.00008 0.00005 0.00013 -0.99832 D23 1.09180 0.00007 0.00006 0.00007 0.00013 1.09194 D24 -3.09479 0.00007 0.00009 0.00006 0.00015 -3.09464 D25 1.01752 0.00008 0.00007 0.00005 0.00012 1.01764 D26 3.10777 0.00008 0.00005 0.00008 0.00012 3.10790 D27 -1.07882 0.00008 0.00007 0.00006 0.00013 -1.07868 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.222578D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.1996 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9104 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9082 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6609 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4049 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1239 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.6398 -DE/DX = 0.0003 ! ! A9 A(1,2,11) 109.7169 -DE/DX = -0.0003 ! ! A10 A(3,2,10) 108.7939 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1985 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.051 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1389 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8068 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.199 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6329 -DE/DX = 0.0003 ! ! A17 A(4,3,9) 109.6939 -DE/DX = -0.0003 ! ! A18 A(8,3,9) 106.0518 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.202 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9195 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9359 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6479 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3832 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5471 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.85 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) -57.2767 -DE/DX = 0.0001 ! ! D3 D(12,1,2,11) 58.2453 -DE/DX = 0.0001 ! ! D4 D(13,1,2,3) -59.0788 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 62.4946 -DE/DX = 0.0001 ! ! D6 D(13,1,2,11) 178.0166 -DE/DX = 0.0001 ! ! D7 D(14,1,2,3) 61.0312 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) -177.3955 -DE/DX = 0.0001 ! ! D9 D(14,1,2,11) -61.8735 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -71.9999 -DE/DX = 0.0008 ! ! D11 D(1,2,3,8) 166.5012 -DE/DX = 0.0004 ! ! D12 D(1,2,3,9) 51.1673 -DE/DX = 0.0004 ! ! D13 D(10,2,3,4) 166.5119 -DE/DX = 0.0004 ! ! D14 D(10,2,3,8) 45.013 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -70.3209 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 51.1863 -DE/DX = 0.0004 ! ! D17 D(11,2,3,8) -70.3126 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 174.3535 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.8018 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -59.0392 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 61.0866 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -57.2069 -DE/DX = 0.0001 ! ! D23 D(8,3,4,6) 62.5557 -DE/DX = 0.0001 ! ! D24 D(8,3,4,7) -177.3184 -DE/DX = 0.0001 ! ! D25 D(9,3,4,5) 58.2998 -DE/DX = 0.0001 ! ! D26 D(9,3,4,6) 178.0624 -DE/DX = 0.0001 ! ! D27 D(9,3,4,7) -61.8118 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924685 RMS(Int)= 0.00637294 Iteration 2 RMS(Cart)= 0.00004694 RMS(Int)= 0.00637286 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637286 Iteration 1 RMS(Cart)= 0.00609617 RMS(Int)= 0.00419623 Iteration 2 RMS(Cart)= 0.00401800 RMS(Int)= 0.00464369 Iteration 3 RMS(Cart)= 0.00264733 RMS(Int)= 0.00533796 Iteration 4 RMS(Cart)= 0.00174385 RMS(Int)= 0.00591043 Iteration 5 RMS(Cart)= 0.00114855 RMS(Int)= 0.00632351 Iteration 6 RMS(Cart)= 0.00075641 RMS(Int)= 0.00660812 Iteration 7 RMS(Cart)= 0.00049812 RMS(Int)= 0.00680028 Iteration 8 RMS(Cart)= 0.00032801 RMS(Int)= 0.00692868 Iteration 9 RMS(Cart)= 0.00021600 RMS(Int)= 0.00701399 Iteration 10 RMS(Cart)= 0.00014223 RMS(Int)= 0.00707049 Iteration 11 RMS(Cart)= 0.00009365 RMS(Int)= 0.00710783 Iteration 12 RMS(Cart)= 0.00006167 RMS(Int)= 0.00713247 Iteration 13 RMS(Cart)= 0.00004061 RMS(Int)= 0.00714872 Iteration 14 RMS(Cart)= 0.00002674 RMS(Int)= 0.00715943 Iteration 15 RMS(Cart)= 0.00001761 RMS(Int)= 0.00716649 Iteration 16 RMS(Cart)= 0.00001159 RMS(Int)= 0.00717114 Iteration 17 RMS(Cart)= 0.00000763 RMS(Int)= 0.00717420 Iteration 18 RMS(Cart)= 0.00000503 RMS(Int)= 0.00717621 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00717754 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00717842 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717899 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552527 -0.363247 0.894201 2 6 0 0.611955 0.215952 0.081951 3 6 0 2.001771 -0.215809 0.580113 4 6 0 2.385604 0.363239 1.947385 5 1 0 3.385813 0.033220 2.250995 6 1 0 2.391070 1.460172 1.920782 7 1 0 1.686372 0.055157 2.733554 8 1 0 2.750368 0.066729 -0.172582 9 1 0 2.037844 -1.312603 0.648019 10 1 0 0.512134 -0.066948 -0.974853 11 1 0 0.540991 1.312736 0.111061 12 1 0 -1.517986 -0.032953 0.493854 13 1 0 -0.539713 -1.460150 0.869718 14 1 0 -0.510887 -0.055496 1.945507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533375 0.000000 3 C 2.577756 1.538237 0.000000 4 C 3.204620 2.578250 1.533642 0.000000 5 H 4.184328 3.525965 2.183903 1.096134 0.000000 6 H 3.611577 2.845107 2.181252 1.097270 1.770522 7 H 2.927618 2.865524 2.193219 1.096313 1.766762 8 H 3.497430 2.158672 1.098533 2.171458 2.505721 9 H 2.769820 2.165658 1.099486 2.148892 2.489537 10 H 2.171327 1.098559 2.158494 3.497775 4.321361 11 H 2.148955 1.099463 2.165719 2.770601 3.782789 12 H 1.096122 2.183636 3.525559 4.184225 5.209527 13 H 1.097251 2.180880 2.844539 3.611592 4.421294 14 H 1.096216 2.192556 2.864167 2.926603 3.909664 6 7 8 9 10 6 H 0.000000 7 H 1.769539 0.000000 8 H 2.540266 3.094810 0.000000 9 H 3.071316 2.518682 1.756027 0.000000 10 H 3.774546 3.891790 2.381428 2.552089 0.000000 11 H 2.592223 3.125840 2.552320 3.069413 1.756010 12 H 4.421116 3.910489 4.321217 3.782221 2.505922 13 H 4.268783 3.274980 3.773908 2.591278 2.539654 14 H 3.274022 2.336923 3.890633 3.124072 3.094383 11 12 13 14 11 H 0.000000 12 H 2.489336 0.000000 13 H 3.071218 1.770644 0.000000 14 H 2.518670 1.766932 1.769521 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4232390 4.6352213 4.0025311 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8417227250 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001745 0.002249 -0.004881 Rot= 1.000000 -0.000154 -0.000002 0.000410 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456485769 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148496 -0.001664699 -0.001363612 2 6 -0.000008566 0.001796697 0.001890825 3 6 -0.001230122 -0.001800605 0.001472289 4 6 0.000983706 0.001667053 -0.000961776 5 1 0.000021936 0.000032972 -0.000055003 6 1 0.000106071 0.000195125 0.000408965 7 1 0.000181579 -0.000161745 -0.000472567 8 1 0.000684331 0.000931220 0.001547105 9 1 -0.000486059 -0.000548643 -0.001876708 10 1 -0.001529168 -0.000918920 0.000764768 11 1 0.001558651 0.000558925 -0.001117694 12 1 0.000018560 -0.000037201 -0.000037054 13 1 -0.000332859 -0.000203887 0.000250538 14 1 0.000180436 0.000153707 -0.000450077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890825 RMS 0.000970744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974964 RMS 0.000688562 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00277 0.01398 0.03507 0.04116 Eigenvalues --- 0.04170 0.04763 0.04802 0.04881 0.05020 Eigenvalues --- 0.07467 0.07553 0.10659 0.10980 0.12666 Eigenvalues --- 0.12785 0.14144 0.14727 0.15975 0.16152 Eigenvalues --- 0.21913 0.21940 0.28298 0.29015 0.30718 Eigenvalues --- 0.32952 0.33107 0.33303 0.33329 0.33489 Eigenvalues --- 0.33602 0.33853 0.33919 0.34369 0.34659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00099539D-04 EMin= 2.44980560D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02162520 RMS(Int)= 0.00028825 Iteration 2 RMS(Cart)= 0.00030991 RMS(Int)= 0.00006111 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006111 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 0.00002 0.00000 -0.00028 -0.00028 2.89738 R2 2.07137 -0.00001 0.00000 -0.00003 -0.00003 2.07134 R3 2.07350 0.00020 0.00000 0.00021 0.00021 2.07372 R4 2.07155 -0.00039 0.00000 -0.00058 -0.00058 2.07097 R5 2.90685 0.00016 0.00000 -0.00094 -0.00094 2.90591 R6 2.07598 -0.00036 0.00000 0.00001 0.00001 2.07599 R7 2.07768 0.00042 0.00000 0.00034 0.00034 2.07802 R8 2.89816 0.00004 0.00000 -0.00017 -0.00017 2.89799 R9 2.07593 -0.00036 0.00000 -0.00001 -0.00001 2.07591 R10 2.07773 0.00042 0.00000 0.00031 0.00031 2.07804 R11 2.07139 -0.00001 0.00000 -0.00003 -0.00003 2.07137 R12 2.07354 0.00019 0.00000 0.00018 0.00018 2.07372 R13 2.07173 -0.00040 0.00000 -0.00055 -0.00055 2.07118 A1 1.94078 -0.00007 0.00000 -0.00129 -0.00129 1.93949 A2 1.93577 0.00072 0.00000 0.00114 0.00114 1.93691 A3 1.95317 -0.00057 0.00000 0.00027 0.00027 1.95344 A4 1.87902 -0.00024 0.00000 -0.00032 -0.00032 1.87870 A5 1.87459 0.00018 0.00000 -0.00010 -0.00010 1.87448 A6 1.87717 -0.00003 0.00000 0.00029 0.00029 1.87746 A7 1.99169 0.00079 0.00000 0.00373 0.00360 1.99529 A8 1.92123 -0.00197 0.00000 -0.02277 -0.02273 1.89849 A9 1.88995 0.00152 0.00000 0.02189 0.02190 1.91185 A10 1.89796 0.00078 0.00000 -0.00125 -0.00134 1.89662 A11 1.90683 -0.00129 0.00000 -0.00154 -0.00172 1.90511 A12 1.85094 0.00011 0.00000 -0.00016 -0.00002 1.85092 A13 1.99201 0.00082 0.00000 0.00427 0.00415 1.99616 A14 1.89823 0.00077 0.00000 -0.00104 -0.00112 1.89710 A15 1.90672 -0.00129 0.00000 -0.00205 -0.00223 1.90449 A16 1.92111 -0.00197 0.00000 -0.02283 -0.02278 1.89833 A17 1.88953 0.00151 0.00000 0.02172 0.02172 1.91125 A18 1.85097 0.00011 0.00000 -0.00022 -0.00008 1.85090 A19 1.94082 -0.00007 0.00000 -0.00146 -0.00146 1.93936 A20 1.93594 0.00073 0.00000 0.00119 0.00119 1.93712 A21 1.95367 -0.00056 0.00000 0.00061 0.00061 1.95428 A22 1.87880 -0.00024 0.00000 -0.00037 -0.00037 1.87843 A23 1.87419 0.00017 0.00000 -0.00028 -0.00028 1.87390 A24 1.87706 -0.00004 0.00000 0.00028 0.00028 1.87734 D1 -3.13291 -0.00011 0.00000 0.02806 0.02809 -3.10482 D2 -0.99346 -0.00001 0.00000 0.01169 0.01175 -0.98171 D3 1.02275 -0.00009 0.00000 0.01150 0.01141 1.03416 D4 -1.04252 0.00003 0.00000 0.02756 0.02759 -1.01494 D5 1.09692 0.00012 0.00000 0.01118 0.01125 1.10817 D6 3.11313 0.00004 0.00000 0.01100 0.01090 3.12404 D7 1.05380 0.00010 0.00000 0.02890 0.02893 1.08273 D8 -3.08994 0.00020 0.00000 0.01252 0.01259 -3.07735 D9 -1.07373 0.00012 0.00000 0.01234 0.01225 -1.06148 D10 -1.19381 -0.00182 0.00000 0.00000 0.00001 -1.19380 D11 2.93700 -0.00041 0.00000 0.02749 0.02750 2.96450 D12 0.92401 -0.00027 0.00000 0.02942 0.02941 0.95342 D13 2.93728 -0.00041 0.00000 0.02795 0.02797 2.96524 D14 0.78490 0.00099 0.00000 0.05544 0.05546 0.84037 D15 -1.22809 0.00114 0.00000 0.05738 0.05737 -1.17072 D16 0.92441 -0.00027 0.00000 0.02966 0.02965 0.95406 D17 -1.22797 0.00113 0.00000 0.05715 0.05715 -1.17082 D18 3.04223 0.00128 0.00000 0.05909 0.05905 3.10128 D19 -3.13236 -0.00010 0.00000 0.02688 0.02691 -3.10545 D20 -1.04213 0.00003 0.00000 0.02624 0.02627 -1.01586 D21 1.05449 0.00011 0.00000 0.02783 0.02786 1.08235 D22 -0.99242 -0.00001 0.00000 0.01111 0.01117 -0.98125 D23 1.09781 0.00012 0.00000 0.01047 0.01053 1.10834 D24 -3.08875 0.00020 0.00000 0.01206 0.01213 -3.07663 D25 1.02352 -0.00010 0.00000 0.01074 0.01064 1.03417 D26 3.11376 0.00004 0.00000 0.01010 0.01000 3.12376 D27 -1.07281 0.00011 0.00000 0.01169 0.01160 -1.06121 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.054831 0.001800 NO RMS Displacement 0.021598 0.001200 NO Predicted change in Energy=-2.049616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558288 -0.356540 0.894409 2 6 0 0.611096 0.217980 0.086169 3 6 0 1.999395 -0.217370 0.583902 4 6 0 2.390000 0.356398 1.951381 5 1 0 3.400618 0.042659 2.237208 6 1 0 2.374479 1.453551 1.936272 7 1 0 1.708666 0.026872 2.744137 8 1 0 2.751024 0.089805 -0.156002 9 1 0 2.040592 -1.315616 0.621155 10 1 0 0.501074 -0.089898 -0.962618 11 1 0 0.555129 1.316194 0.088109 12 1 0 -1.520815 -0.043891 0.473412 13 1 0 -0.535316 -1.453662 0.892999 14 1 0 -0.534844 -0.026481 1.939173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533226 0.000000 3 C 2.580218 1.537739 0.000000 4 C 3.212144 2.581215 1.533551 0.000000 5 H 4.199453 3.526916 2.182765 1.096119 0.000000 6 H 3.600420 2.838843 2.182101 1.097366 1.770350 7 H 2.950860 2.882008 2.193352 1.096023 1.766331 8 H 3.500590 2.157399 1.098527 2.154640 2.480252 9 H 2.783644 2.163698 1.099650 2.164998 2.511217 10 H 2.154506 1.098566 2.157067 3.501229 4.320163 11 H 2.165145 1.099641 2.164147 2.785631 3.786466 12 H 1.096105 2.182562 3.526214 4.199893 5.228668 13 H 1.097363 2.181655 2.837026 3.599161 4.420118 14 H 1.095911 2.192387 2.880202 2.949823 3.947336 6 7 8 9 10 6 H 0.000000 7 H 1.769566 0.000000 8 H 2.525708 3.082414 0.000000 9 H 3.083715 2.533673 1.756103 0.000000 10 H 3.780931 3.900249 2.396914 2.526032 0.000000 11 H 2.597038 3.169776 2.526970 3.068740 1.756145 12 H 4.422172 3.948512 4.320029 3.784539 2.480391 13 H 4.243490 3.264069 3.779249 2.593888 2.525326 14 H 3.264147 2.384145 3.898744 3.167319 3.081807 11 12 13 14 11 H 0.000000 12 H 2.511540 0.000000 13 H 3.083670 1.770513 0.000000 14 H 2.533229 1.766606 1.769555 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4643445 4.6174247 3.9906023 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7772909193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001284 0.005167 0.003407 Rot= 1.000000 -0.000365 -0.000003 0.000919 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456686819 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040680 0.000278538 0.000238735 2 6 -0.000094745 -0.000478014 -0.000265039 3 6 0.000227514 0.000454341 -0.000142828 4 6 -0.000173716 -0.000272567 0.000140788 5 1 0.000008561 -0.000001497 -0.000012447 6 1 0.000006758 -0.000001886 0.000012772 7 1 -0.000041766 -0.000016320 -0.000001443 8 1 0.000021467 0.000006206 0.000013684 9 1 0.000015013 0.000008498 -0.000040010 10 1 -0.000048332 0.000018022 0.000007760 11 1 0.000022486 -0.000012233 -0.000003013 12 1 -0.000001575 -0.000000046 0.000015452 13 1 -0.000008548 0.000005868 0.000008796 14 1 0.000026203 0.000011091 0.000026793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478014 RMS 0.000142863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358868 RMS 0.000086458 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.05D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 4.0363D+00 4.7024D-01 Trust test= 9.81D-01 RLast= 1.57D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00278 0.01421 0.03506 0.04124 Eigenvalues --- 0.04172 0.04763 0.04806 0.04883 0.05019 Eigenvalues --- 0.07476 0.07562 0.10527 0.10976 0.12666 Eigenvalues --- 0.12786 0.14155 0.14790 0.15859 0.16151 Eigenvalues --- 0.21935 0.22089 0.28302 0.29009 0.30770 Eigenvalues --- 0.32954 0.33099 0.33302 0.33329 0.33494 Eigenvalues --- 0.33603 0.33865 0.33918 0.34376 0.34659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.85727637D-07 EMin= 2.47708225D-03 Quartic linear search produced a step of 0.00452. Iteration 1 RMS(Cart)= 0.00109619 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 -0.00001 0.00000 0.00003 0.00003 2.89741 R2 2.07134 0.00000 0.00000 -0.00001 -0.00001 2.07132 R3 2.07372 0.00000 0.00000 -0.00002 -0.00002 2.07370 R4 2.07097 0.00002 0.00000 0.00006 0.00006 2.07103 R5 2.90591 -0.00001 0.00000 0.00007 0.00007 2.90598 R6 2.07599 0.00000 0.00000 -0.00002 -0.00002 2.07597 R7 2.07802 -0.00002 0.00000 -0.00009 -0.00009 2.07793 R8 2.89799 -0.00002 0.00000 0.00003 0.00003 2.89802 R9 2.07591 0.00001 0.00000 0.00002 0.00002 2.07594 R10 2.07804 -0.00001 0.00000 -0.00007 -0.00007 2.07797 R11 2.07137 0.00000 0.00000 0.00000 0.00000 2.07136 R12 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R13 2.07118 0.00003 0.00000 0.00009 0.00009 2.07127 A1 1.93949 0.00001 -0.00001 0.00024 0.00024 1.93973 A2 1.93691 0.00002 0.00001 0.00000 0.00000 1.93691 A3 1.95344 -0.00004 0.00000 -0.00022 -0.00022 1.95322 A4 1.87870 -0.00001 0.00000 -0.00001 -0.00001 1.87869 A5 1.87448 0.00001 0.00000 0.00002 0.00002 1.87450 A6 1.87746 0.00000 0.00000 -0.00004 -0.00003 1.87743 A7 1.99529 -0.00014 0.00002 -0.00076 -0.00074 1.99455 A8 1.89849 0.00016 -0.00010 0.00000 -0.00011 1.89839 A9 1.91185 -0.00008 0.00010 0.00028 0.00038 1.91223 A10 1.89662 0.00007 -0.00001 0.00059 0.00058 1.89720 A11 1.90511 0.00003 -0.00001 -0.00007 -0.00008 1.90503 A12 1.85092 -0.00003 0.00000 0.00003 0.00003 1.85095 A13 1.99616 -0.00020 0.00002 -0.00104 -0.00102 1.99515 A14 1.89710 0.00008 -0.00001 0.00044 0.00043 1.89754 A15 1.90449 0.00006 -0.00001 0.00032 0.00030 1.90480 A16 1.89833 0.00018 -0.00010 -0.00008 -0.00018 1.89815 A17 1.91125 -0.00007 0.00010 0.00044 0.00054 1.91179 A18 1.85090 -0.00004 0.00000 0.00000 0.00000 1.85089 A19 1.93936 0.00001 -0.00001 0.00028 0.00028 1.93963 A20 1.93712 0.00002 0.00001 -0.00004 -0.00003 1.93709 A21 1.95428 -0.00005 0.00000 -0.00029 -0.00029 1.95399 A22 1.87843 -0.00001 0.00000 0.00000 0.00000 1.87842 A23 1.87390 0.00002 0.00000 0.00015 0.00015 1.87405 A24 1.87734 0.00000 0.00000 -0.00009 -0.00009 1.87725 D1 -3.10482 -0.00009 0.00013 -0.00037 -0.00025 -3.10506 D2 -0.98171 0.00003 0.00005 -0.00013 -0.00008 -0.98179 D3 1.03416 0.00005 0.00005 0.00005 0.00010 1.03426 D4 -1.01494 -0.00008 0.00012 -0.00022 -0.00010 -1.01503 D5 1.10817 0.00004 0.00005 0.00002 0.00007 1.10824 D6 3.12404 0.00005 0.00005 0.00020 0.00025 3.12429 D7 1.08273 -0.00009 0.00013 -0.00042 -0.00029 1.08244 D8 -3.07735 0.00003 0.00006 -0.00018 -0.00012 -3.07747 D9 -1.06148 0.00005 0.00006 0.00001 0.00006 -1.06142 D10 -1.19380 0.00036 0.00000 0.00000 0.00000 -1.19380 D11 2.96450 0.00020 0.00012 0.00048 0.00061 2.96511 D12 0.95342 0.00017 0.00013 0.00008 0.00021 0.95363 D13 2.96524 0.00019 0.00013 0.00008 0.00021 2.96545 D14 0.84037 0.00003 0.00025 0.00056 0.00081 0.84118 D15 -1.17072 0.00000 0.00026 0.00016 0.00042 -1.17030 D16 0.95406 0.00017 0.00013 -0.00023 -0.00010 0.95396 D17 -1.17082 0.00001 0.00026 0.00025 0.00051 -1.17031 D18 3.10128 -0.00002 0.00027 -0.00015 0.00012 3.10140 D19 -3.10545 -0.00007 0.00012 -0.00084 -0.00071 -3.10617 D20 -1.01586 -0.00007 0.00012 -0.00068 -0.00056 -1.01642 D21 1.08235 -0.00008 0.00013 -0.00102 -0.00089 1.08146 D22 -0.98125 0.00003 0.00005 -0.00103 -0.00098 -0.98223 D23 1.10834 0.00003 0.00005 -0.00088 -0.00083 1.10752 D24 -3.07663 0.00002 0.00005 -0.00122 -0.00116 -3.07779 D25 1.03417 0.00004 0.00005 -0.00085 -0.00080 1.03337 D26 3.12376 0.00005 0.00005 -0.00069 -0.00064 3.12312 D27 -1.06121 0.00003 0.00005 -0.00103 -0.00098 -1.06219 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004099 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-2.957735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557496 -0.356552 0.894831 2 6 0 0.611315 0.218209 0.085905 3 6 0 1.999521 -0.217771 0.583457 4 6 0 2.389102 0.356369 1.951090 5 1 0 3.399233 0.042337 2.238308 6 1 0 2.374053 1.453520 1.935503 7 1 0 1.706497 0.027534 2.743104 8 1 0 2.751623 0.089607 -0.155899 9 1 0 2.040686 -1.315994 0.620422 10 1 0 0.500417 -0.089384 -0.962864 11 1 0 0.555822 1.316398 0.088160 12 1 0 -1.520444 -0.043818 0.474879 13 1 0 -0.534511 -1.453664 0.893115 14 1 0 -0.533007 -0.026790 1.939696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533242 0.000000 3 C 2.579642 1.537776 0.000000 4 C 3.210356 2.580413 1.533567 0.000000 5 H 4.197589 3.526508 2.182975 1.096118 0.000000 6 H 3.599075 2.838001 2.182089 1.097365 1.770345 7 H 2.947762 2.880362 2.193197 1.096070 1.766464 8 H 3.500481 2.157760 1.098538 2.154526 2.480698 9 H 2.783232 2.163929 1.099615 2.165379 2.511627 10 H 2.154435 1.098557 2.157523 3.500993 4.320647 11 H 2.165401 1.099593 2.164085 2.784435 3.785677 12 H 1.096098 2.182740 3.525933 4.198083 5.226885 13 H 1.097354 2.181665 2.836308 3.597645 4.418360 14 H 1.095940 2.192267 2.879159 2.947145 3.944167 6 7 8 9 10 6 H 0.000000 7 H 1.769544 0.000000 8 H 2.525228 3.082266 0.000000 9 H 3.083955 2.534271 1.756081 0.000000 10 H 3.780422 3.899038 2.398158 2.526617 0.000000 11 H 2.595658 3.167641 2.527078 3.068812 1.756116 12 H 4.420696 3.945007 4.320445 3.784344 2.480536 13 H 4.242409 3.261675 3.778994 2.593252 2.525271 14 H 3.262258 2.379872 3.897930 3.166453 3.081677 11 12 13 14 11 H 0.000000 12 H 2.512095 0.000000 13 H 3.083833 1.770495 0.000000 14 H 2.533355 1.766638 1.769549 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4562954 4.6211950 3.9931470 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7901122352 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.60D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000049 -0.000094 -0.000140 Rot= 1.000000 0.000007 -0.000005 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456687107 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015637 0.000331808 0.000263151 2 6 -0.000089849 -0.000595878 -0.000278269 3 6 0.000242481 0.000595095 -0.000163235 4 6 -0.000172780 -0.000338160 0.000184490 5 1 0.000006284 -0.000008251 -0.000011715 6 1 0.000007072 -0.000004925 0.000000585 7 1 0.000012520 -0.000007737 -0.000004205 8 1 -0.000004453 0.000000069 -0.000009293 9 1 0.000000706 0.000001889 -0.000006563 10 1 -0.000012033 0.000011395 -0.000000263 11 1 -0.000001859 0.000006177 0.000010655 12 1 -0.000001504 0.000007129 0.000008741 13 1 -0.000002432 0.000003161 0.000000907 14 1 0.000000210 -0.000001774 0.000005014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595878 RMS 0.000171777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373254 RMS 0.000079876 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.88D-07 DEPred=-2.96D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 3.39D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00252 0.00277 0.01428 0.03483 0.04132 Eigenvalues --- 0.04171 0.04761 0.04805 0.04881 0.05055 Eigenvalues --- 0.07457 0.07545 0.10560 0.10955 0.12666 Eigenvalues --- 0.12784 0.14121 0.14894 0.16074 0.16163 Eigenvalues --- 0.21658 0.22020 0.28339 0.29008 0.30729 Eigenvalues --- 0.32959 0.33127 0.33313 0.33328 0.33512 Eigenvalues --- 0.33625 0.33912 0.33917 0.34372 0.34662 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.38413196D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97482 0.02518 Iteration 1 RMS(Cart)= 0.00015045 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89741 0.00000 0.00000 0.00000 0.00000 2.89741 R2 2.07132 0.00000 0.00000 0.00000 0.00000 2.07133 R3 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R4 2.07103 0.00000 0.00000 0.00000 -0.00001 2.07102 R5 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 R6 2.07597 0.00000 0.00000 0.00000 0.00000 2.07598 R7 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 R8 2.89802 0.00000 0.00000 0.00000 0.00000 2.89802 R9 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R10 2.07797 0.00000 0.00000 -0.00001 -0.00001 2.07797 R11 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R12 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R13 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 A1 1.93973 -0.00001 -0.00001 -0.00004 -0.00004 1.93968 A2 1.93691 0.00000 0.00000 0.00001 0.00001 1.93692 A3 1.95322 0.00001 0.00001 0.00003 0.00003 1.95326 A4 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A5 1.87450 0.00000 0.00000 -0.00001 -0.00001 1.87450 A6 1.87743 0.00000 0.00000 0.00001 0.00001 1.87744 A7 1.99455 0.00001 0.00002 0.00001 0.00003 1.99458 A8 1.89839 0.00015 0.00000 -0.00001 -0.00001 1.89838 A9 1.91223 -0.00015 -0.00001 -0.00002 -0.00003 1.91219 A10 1.89720 0.00000 -0.00001 0.00006 0.00004 1.89724 A11 1.90503 0.00000 0.00000 -0.00003 -0.00003 1.90500 A12 1.85095 0.00000 0.00000 0.00000 -0.00001 1.85094 A13 1.99515 0.00000 0.00003 -0.00004 -0.00002 1.99513 A14 1.89754 -0.00001 -0.00001 0.00000 -0.00001 1.89752 A15 1.90480 0.00001 -0.00001 0.00006 0.00006 1.90485 A16 1.89815 0.00015 0.00000 0.00001 0.00002 1.89816 A17 1.91179 -0.00015 -0.00001 -0.00002 -0.00003 1.91175 A18 1.85089 0.00000 0.00000 -0.00001 -0.00001 1.85088 A19 1.93963 0.00000 -0.00001 -0.00001 -0.00002 1.93961 A20 1.93709 0.00000 0.00000 0.00001 0.00001 1.93710 A21 1.95399 0.00000 0.00001 0.00001 0.00001 1.95400 A22 1.87842 0.00000 0.00000 -0.00001 -0.00001 1.87841 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.87725 0.00000 0.00000 0.00000 0.00001 1.87725 D1 -3.10506 -0.00007 0.00001 0.00022 0.00023 -3.10484 D2 -0.98179 0.00004 0.00000 0.00029 0.00030 -0.98149 D3 1.03426 0.00004 0.00000 0.00027 0.00027 1.03452 D4 -1.01503 -0.00007 0.00000 0.00020 0.00020 -1.01483 D5 1.10824 0.00004 0.00000 0.00027 0.00027 1.10851 D6 3.12429 0.00003 -0.00001 0.00025 0.00024 3.12453 D7 1.08244 -0.00007 0.00001 0.00023 0.00024 1.08268 D8 -3.07747 0.00004 0.00000 0.00031 0.00031 -3.07716 D9 -1.06142 0.00004 0.00000 0.00028 0.00028 -1.06114 D10 -1.19380 0.00037 0.00000 0.00000 0.00000 -1.19380 D11 2.96511 0.00018 -0.00002 0.00001 0.00000 2.96511 D12 0.95363 0.00018 -0.00001 0.00000 -0.00001 0.95362 D13 2.96545 0.00018 -0.00001 -0.00004 -0.00004 2.96541 D14 0.84118 -0.00001 -0.00002 -0.00002 -0.00004 0.84114 D15 -1.17030 -0.00001 -0.00001 -0.00004 -0.00005 -1.17035 D16 0.95396 0.00018 0.00000 -0.00005 -0.00005 0.95392 D17 -1.17031 -0.00001 -0.00001 -0.00003 -0.00005 -1.17036 D18 3.10140 -0.00001 0.00000 -0.00005 -0.00005 3.10134 D19 -3.10617 -0.00007 0.00002 0.00027 0.00029 -3.10588 D20 -1.01642 -0.00007 0.00001 0.00025 0.00027 -1.01616 D21 1.08146 -0.00007 0.00002 0.00027 0.00029 1.08175 D22 -0.98223 0.00004 0.00002 0.00025 0.00027 -0.98196 D23 1.10752 0.00003 0.00002 0.00023 0.00025 1.10777 D24 -3.07779 0.00004 0.00003 0.00024 0.00027 -3.07751 D25 1.03337 0.00004 0.00002 0.00023 0.00025 1.03362 D26 3.12312 0.00003 0.00002 0.00021 0.00023 3.12334 D27 -1.06219 0.00004 0.00002 0.00023 0.00025 -1.06194 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.180158D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5378 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.1381 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9769 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9115 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6412 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4011 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2793 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.7697 -DE/DX = 0.0001 ! ! A9 A(1,2,11) 109.5625 -DE/DX = -0.0001 ! ! A10 A(3,2,10) 108.7014 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1502 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0516 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.3135 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7208 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1368 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7558 -DE/DX = 0.0002 ! ! A17 A(4,3,9) 109.5372 -DE/DX = -0.0002 ! ! A18 A(8,3,9) 106.0483 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1327 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9871 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9552 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6258 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.375 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5583 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -177.907 -DE/DX = -0.0001 ! ! D2 D(12,1,2,10) -56.2523 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 59.2586 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.1571 -DE/DX = -0.0001 ! ! D5 D(13,1,2,10) 63.4976 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 179.0085 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.0193 -DE/DX = -0.0001 ! ! D8 D(14,1,2,10) -176.326 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -60.8151 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -68.3999 -DE/DX = 0.0004 ! ! D11 D(1,2,3,8) 169.8883 -DE/DX = 0.0002 ! ! D12 D(1,2,3,9) 54.639 -DE/DX = 0.0002 ! ! D13 D(10,2,3,4) 169.9079 -DE/DX = 0.0002 ! ! D14 D(10,2,3,8) 48.1961 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -67.0533 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 54.658 -DE/DX = 0.0002 ! ! D17 D(11,2,3,8) -67.0538 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 177.6969 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.9704 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -58.2367 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 61.9631 -DE/DX = -0.0001 ! ! D22 D(8,3,4,5) -56.2777 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 63.456 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -176.3443 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 59.2077 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 178.9414 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -60.8588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920514 RMS(Int)= 0.00637352 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00637344 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637344 Iteration 1 RMS(Cart)= 0.00606884 RMS(Int)= 0.00419737 Iteration 2 RMS(Cart)= 0.00400034 RMS(Int)= 0.00464485 Iteration 3 RMS(Cart)= 0.00263602 RMS(Int)= 0.00533936 Iteration 4 RMS(Cart)= 0.00173666 RMS(Int)= 0.00591215 Iteration 5 RMS(Cart)= 0.00114400 RMS(Int)= 0.00632556 Iteration 6 RMS(Cart)= 0.00075354 RMS(Int)= 0.00661045 Iteration 7 RMS(Cart)= 0.00049632 RMS(Int)= 0.00680283 Iteration 8 RMS(Cart)= 0.00032689 RMS(Int)= 0.00693142 Iteration 9 RMS(Cart)= 0.00021529 RMS(Int)= 0.00701687 Iteration 10 RMS(Cart)= 0.00014179 RMS(Int)= 0.00707346 Iteration 11 RMS(Cart)= 0.00009339 RMS(Int)= 0.00711088 Iteration 12 RMS(Cart)= 0.00006150 RMS(Int)= 0.00713557 Iteration 13 RMS(Cart)= 0.00004051 RMS(Int)= 0.00715186 Iteration 14 RMS(Cart)= 0.00002668 RMS(Int)= 0.00716260 Iteration 15 RMS(Cart)= 0.00001757 RMS(Int)= 0.00716968 Iteration 16 RMS(Cart)= 0.00001157 RMS(Int)= 0.00717434 Iteration 17 RMS(Cart)= 0.00000762 RMS(Int)= 0.00717741 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.00717943 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00718077 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00718164 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718222 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545629 -0.343525 0.907225 2 6 0 0.614077 0.207721 0.069268 3 6 0 2.007975 -0.207328 0.568850 4 6 0 2.372061 0.343345 1.953103 5 1 0 3.382507 0.036685 2.247115 6 1 0 2.342565 1.440323 1.959951 7 1 0 1.683694 -0.010812 2.729095 8 1 0 2.755261 0.106545 -0.172665 9 1 0 2.064579 -1.304653 0.611811 10 1 0 0.508213 -0.106311 -0.978118 11 1 0 0.542924 1.305019 0.066400 12 1 0 -1.513113 -0.038081 0.492349 13 1 0 -0.525794 -1.440449 0.931961 14 1 0 -0.506511 0.011521 1.943359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533284 0.000000 3 C 2.579523 1.537791 0.000000 4 C 3.174676 2.580259 1.533609 0.000000 5 H 4.167747 3.526539 2.182992 1.096122 0.000000 6 H 3.554154 2.842826 2.182170 1.097396 1.770352 7 H 2.898239 2.875155 2.193270 1.096102 1.766501 8 H 3.502085 2.157183 1.098543 2.172972 2.500731 9 H 2.797181 2.164621 1.099624 2.146977 2.492055 10 H 2.172871 1.098563 2.156989 3.502596 4.322516 11 H 2.147005 1.099607 2.164723 2.798251 3.798345 12 H 1.096104 2.182740 3.525983 4.168197 5.201143 13 H 1.097382 2.181745 2.841201 3.552776 4.380225 14 H 1.095975 2.192357 2.873989 2.897651 3.900943 6 7 8 9 10 6 H 0.000000 7 H 1.769601 0.000000 8 H 2.548987 3.095519 0.000000 9 H 3.070774 2.510376 1.756110 0.000000 10 H 3.793306 3.890283 2.396516 2.527088 0.000000 11 H 2.615827 3.181621 2.527435 3.069739 1.756154 12 H 4.382441 3.901711 4.322288 3.797151 2.500537 13 H 4.193220 3.186752 3.791927 2.613613 2.549019 14 H 3.187316 2.326989 3.889183 3.180541 3.094927 11 12 13 14 11 H 0.000000 12 H 2.492516 0.000000 13 H 3.070659 1.770507 0.000000 14 H 2.509467 1.766674 1.769608 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2411719 4.7001683 4.0134553 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9276435437 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001681 0.002333 -0.004679 Rot= 1.000000 -0.000153 0.000000 0.000438 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456517703 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205987 -0.002073719 -0.001585375 2 6 0.000076699 0.002526705 0.002116870 3 6 -0.001432069 -0.002535980 0.001600349 4 6 0.001162619 0.002076744 -0.001103480 5 1 0.000027711 0.000040133 -0.000056963 6 1 0.000101827 0.000189708 0.000417024 7 1 0.000183484 -0.000156533 -0.000496111 8 1 0.000664506 0.000886176 0.001570082 9 1 -0.000447284 -0.000508334 -0.001887859 10 1 -0.001530007 -0.000878344 0.000794333 11 1 0.001538318 0.000515145 -0.001145470 12 1 0.000014982 -0.000042517 -0.000041694 13 1 -0.000339658 -0.000195736 0.000265344 14 1 0.000184860 0.000156552 -0.000447050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535980 RMS 0.001113458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216581 RMS 0.000743676 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00277 0.01427 0.03480 0.04124 Eigenvalues --- 0.04171 0.04761 0.04805 0.04881 0.05055 Eigenvalues --- 0.07455 0.07535 0.10562 0.10956 0.12666 Eigenvalues --- 0.12783 0.14112 0.14895 0.16073 0.16159 Eigenvalues --- 0.21679 0.21977 0.28339 0.29015 0.30712 Eigenvalues --- 0.32960 0.33130 0.33314 0.33329 0.33512 Eigenvalues --- 0.33625 0.33910 0.33917 0.34367 0.34663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93193927D-04 EMin= 2.52370924D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02085285 RMS(Int)= 0.00026844 Iteration 2 RMS(Cart)= 0.00028897 RMS(Int)= 0.00005781 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005781 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89749 0.00003 0.00000 -0.00024 -0.00024 2.89725 R2 2.07134 -0.00001 0.00000 -0.00001 -0.00001 2.07133 R3 2.07375 0.00020 0.00000 0.00019 0.00019 2.07394 R4 2.07109 -0.00037 0.00000 -0.00052 -0.00052 2.07058 R5 2.90600 0.00024 0.00000 -0.00062 -0.00062 2.90538 R6 2.07598 -0.00036 0.00000 0.00002 0.00002 2.07600 R7 2.07796 0.00041 0.00000 0.00032 0.00032 2.07827 R8 2.89810 0.00003 0.00000 -0.00021 -0.00021 2.89789 R9 2.07594 -0.00036 0.00000 0.00001 0.00001 2.07596 R10 2.07799 0.00041 0.00000 0.00026 0.00026 2.07825 R11 2.07137 -0.00001 0.00000 -0.00002 -0.00002 2.07135 R12 2.07378 0.00020 0.00000 0.00021 0.00021 2.07399 R13 2.07133 -0.00041 0.00000 -0.00054 -0.00054 2.07079 A1 1.93967 -0.00008 0.00000 -0.00142 -0.00142 1.93825 A2 1.93694 0.00074 0.00000 0.00146 0.00146 1.93840 A3 1.95326 -0.00059 0.00000 0.00001 0.00001 1.95327 A4 1.87867 -0.00024 0.00000 -0.00037 -0.00037 1.87830 A5 1.87451 0.00019 0.00000 -0.00010 -0.00010 1.87441 A6 1.87744 -0.00003 0.00000 0.00041 0.00041 1.87785 A7 1.99435 0.00088 0.00000 0.00361 0.00350 1.99785 A8 1.92345 -0.00215 0.00000 -0.02241 -0.02237 1.90108 A9 1.88730 0.00164 0.00000 0.02138 0.02139 1.90869 A10 1.89645 0.00077 0.00000 -0.00032 -0.00040 1.89605 A11 1.90586 -0.00131 0.00000 -0.00203 -0.00219 1.90367 A12 1.85098 0.00011 0.00000 -0.00033 -0.00020 1.85079 A13 1.99491 0.00087 0.00000 0.00351 0.00339 1.99830 A14 1.89674 0.00077 0.00000 -0.00049 -0.00058 1.89616 A15 1.90571 -0.00130 0.00000 -0.00162 -0.00179 1.90392 A16 1.92322 -0.00215 0.00000 -0.02242 -0.02238 1.90084 A17 1.88687 0.00165 0.00000 0.02145 0.02145 1.90832 A18 1.85092 0.00010 0.00000 -0.00052 -0.00038 1.85054 A19 1.93960 -0.00007 0.00000 -0.00132 -0.00132 1.93828 A20 1.93712 0.00074 0.00000 0.00141 0.00141 1.93853 A21 1.95400 -0.00059 0.00000 0.00007 0.00007 1.95407 A22 1.87839 -0.00025 0.00000 -0.00042 -0.00042 1.87797 A23 1.87406 0.00018 0.00000 -0.00008 -0.00008 1.87398 A24 1.87726 -0.00003 0.00000 0.00032 0.00032 1.87758 D1 -3.11666 -0.00003 0.00000 0.02707 0.02709 -3.08956 D2 -0.97556 -0.00004 0.00000 0.01198 0.01204 -0.96352 D3 1.04041 -0.00014 0.00000 0.01158 0.01149 1.05190 D4 -1.02668 0.00011 0.00000 0.02663 0.02665 -1.00003 D5 1.11442 0.00010 0.00000 0.01153 0.01160 1.12602 D6 3.13039 0.00000 0.00000 0.01113 0.01104 3.14143 D7 1.07086 0.00018 0.00000 0.02816 0.02818 1.09904 D8 -3.07123 0.00017 0.00000 0.01306 0.01313 -3.05810 D9 -1.05526 0.00008 0.00000 0.01266 0.01258 -1.04269 D10 -1.13098 -0.00222 0.00000 0.00000 0.00001 -1.13097 D11 2.99619 -0.00061 0.00000 0.02713 0.02715 3.02334 D12 0.98462 -0.00046 0.00000 0.02888 0.02887 1.01350 D13 2.99649 -0.00062 0.00000 0.02691 0.02692 3.02342 D14 0.84048 0.00098 0.00000 0.05404 0.05406 0.89454 D15 -1.17109 0.00114 0.00000 0.05579 0.05579 -1.11530 D16 0.98492 -0.00047 0.00000 0.02857 0.02855 1.01347 D17 -1.17110 0.00114 0.00000 0.05570 0.05569 -1.11540 D18 3.10052 0.00129 0.00000 0.05745 0.05742 -3.12525 D19 -3.11771 -0.00002 0.00000 0.02596 0.02598 -3.09173 D20 -1.02801 0.00011 0.00000 0.02549 0.02551 -1.00250 D21 1.06992 0.00019 0.00000 0.02692 0.02694 1.09686 D22 -0.97602 -0.00004 0.00000 0.01054 0.01061 -0.96541 D23 1.11368 0.00010 0.00000 0.01007 0.01014 1.12382 D24 -3.07158 0.00017 0.00000 0.01150 0.01157 -3.06001 D25 1.03950 -0.00014 0.00000 0.00996 0.00987 1.04937 D26 3.12921 -0.00001 0.00000 0.00948 0.00939 3.13860 D27 -1.05606 0.00007 0.00000 0.01092 0.01083 -1.04523 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.052932 0.001800 NO RMS Displacement 0.020828 0.001200 NO Predicted change in Energy=-2.011762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551078 -0.336896 0.907492 2 6 0 0.613380 0.209695 0.073313 3 6 0 2.005946 -0.209327 0.572284 4 6 0 2.376107 0.336588 1.956688 5 1 0 3.395958 0.046518 2.234592 6 1 0 2.326312 1.432815 1.974776 7 1 0 1.705058 -0.038094 2.737790 8 1 0 2.756103 0.128284 -0.155793 9 1 0 2.067978 -1.307263 0.585242 10 1 0 0.496558 -0.127659 -0.965634 11 1 0 0.557341 1.307662 0.044457 12 1 0 -1.515547 -0.048872 0.473589 13 1 0 -0.522099 -1.432982 0.954638 14 1 0 -0.529207 0.039531 1.936271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533159 0.000000 3 C 2.582055 1.537463 0.000000 4 C 3.181635 2.582714 1.533498 0.000000 5 H 4.181780 3.527108 2.181938 1.096114 0.000000 6 H 3.542646 2.836498 2.183174 1.097507 1.770160 7 H 2.920517 2.890086 2.193004 1.095816 1.766213 8 H 3.504912 2.156474 1.098550 2.156470 2.475892 9 H 2.811567 2.163120 1.099763 2.162881 2.513287 10 H 2.156368 1.098575 2.156412 3.505452 4.321840 11 H 2.162867 1.099775 2.162941 2.812032 3.800647 12 H 1.096098 2.181606 3.526528 4.182480 5.218535 13 H 1.097482 2.182758 2.834526 3.540492 4.379312 14 H 1.095702 2.192048 2.889532 2.920533 3.936491 6 7 8 9 10 6 H 0.000000 7 H 1.769666 0.000000 8 H 2.534926 3.083050 0.000000 9 H 3.083111 2.525067 1.755974 0.000000 10 H 3.798564 3.896644 2.413895 2.503206 0.000000 11 H 2.621269 3.222166 2.503115 3.067948 1.756168 12 H 4.382789 3.936879 4.321400 3.799692 2.475103 13 H 4.167364 3.175779 3.797001 2.619305 2.535542 14 H 3.177532 2.374952 3.895879 3.222500 3.082402 11 12 13 14 11 H 0.000000 12 H 2.514201 0.000000 13 H 3.082978 1.770341 0.000000 14 H 2.523431 1.766387 1.769731 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2775624 4.6830957 4.0024497 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8650754448 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001170 0.004936 0.003184 Rot= 1.000000 -0.000337 -0.000008 0.000920 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456714991 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003280 -0.000091349 -0.000084363 2 6 -0.000007702 0.000246005 0.000041278 3 6 -0.000015969 -0.000234590 0.000025818 4 6 0.000071476 0.000105775 -0.000080473 5 1 0.000004712 -0.000004901 -0.000001139 6 1 0.000002605 -0.000010668 0.000004399 7 1 -0.000045602 -0.000011738 0.000001072 8 1 0.000001940 0.000007901 0.000030791 9 1 -0.000005769 0.000005320 -0.000031223 10 1 -0.000027022 0.000005888 0.000035769 11 1 -0.000007003 -0.000019921 -0.000017467 12 1 -0.000006586 -0.000003102 0.000025028 13 1 0.000000769 0.000003423 0.000013327 14 1 0.000037430 0.000001958 0.000037183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246005 RMS 0.000063131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144988 RMS 0.000038031 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-2.01D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0363D+00 4.5805D-01 Trust test= 9.81D-01 RLast= 1.53D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00277 0.01442 0.03480 0.04133 Eigenvalues --- 0.04172 0.04760 0.04809 0.04883 0.05056 Eigenvalues --- 0.07457 0.07549 0.10466 0.10946 0.12666 Eigenvalues --- 0.12784 0.14122 0.14963 0.15976 0.16153 Eigenvalues --- 0.21733 0.22084 0.28339 0.29009 0.30743 Eigenvalues --- 0.32958 0.33121 0.33314 0.33328 0.33516 Eigenvalues --- 0.33627 0.33916 0.33928 0.34373 0.34663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.36613161D-07 EMin= 2.55762821D-03 Quartic linear search produced a step of 0.00314. Iteration 1 RMS(Cart)= 0.00123696 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 -0.00001 0.00000 0.00004 0.00004 2.89729 R2 2.07133 0.00000 0.00000 -0.00002 -0.00002 2.07131 R3 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 R4 2.07058 0.00003 0.00000 0.00007 0.00007 2.07064 R5 2.90538 0.00003 0.00000 0.00020 0.00020 2.90559 R6 2.07600 -0.00003 0.00000 -0.00008 -0.00008 2.07592 R7 2.07827 -0.00002 0.00000 -0.00010 -0.00010 2.07817 R8 2.89789 -0.00001 0.00000 0.00002 0.00002 2.89791 R9 2.07596 -0.00002 0.00000 -0.00005 -0.00005 2.07591 R10 2.07825 -0.00001 0.00000 -0.00006 -0.00006 2.07819 R11 2.07135 0.00000 0.00000 -0.00001 -0.00001 2.07135 R12 2.07399 -0.00001 0.00000 -0.00002 -0.00002 2.07397 R13 2.07079 0.00004 0.00000 0.00009 0.00009 2.07088 A1 1.93825 0.00003 0.00000 0.00037 0.00037 1.93862 A2 1.93840 0.00000 0.00000 -0.00012 -0.00012 1.93828 A3 1.95327 -0.00004 0.00000 -0.00020 -0.00020 1.95307 A4 1.87830 -0.00001 0.00000 0.00003 0.00003 1.87832 A5 1.87441 0.00001 0.00000 0.00008 0.00008 1.87449 A6 1.87785 0.00000 0.00000 -0.00016 -0.00016 1.87769 A7 1.99785 -0.00014 0.00001 -0.00076 -0.00075 1.99710 A8 1.90108 0.00000 -0.00007 -0.00010 -0.00017 1.90092 A9 1.90869 0.00008 0.00007 0.00031 0.00038 1.90907 A10 1.89605 0.00006 0.00000 0.00026 0.00026 1.89631 A11 1.90367 0.00005 -0.00001 0.00029 0.00028 1.90395 A12 1.85079 -0.00003 0.00000 0.00006 0.00006 1.85084 A13 1.99830 -0.00013 0.00001 -0.00070 -0.00069 1.99761 A14 1.89616 0.00007 0.00000 0.00040 0.00040 1.89656 A15 1.90392 0.00002 -0.00001 0.00000 -0.00001 1.90392 A16 1.90084 -0.00002 -0.00007 -0.00013 -0.00020 1.90064 A17 1.90832 0.00009 0.00007 0.00036 0.00043 1.90874 A18 1.85054 -0.00002 0.00000 0.00012 0.00012 1.85066 A19 1.93828 0.00003 0.00000 0.00034 0.00033 1.93861 A20 1.93853 0.00001 0.00000 -0.00009 -0.00008 1.93845 A21 1.95407 -0.00005 0.00000 -0.00026 -0.00026 1.95381 A22 1.87797 -0.00001 0.00000 0.00005 0.00005 1.87801 A23 1.87398 0.00002 0.00000 0.00011 0.00011 1.87409 A24 1.87758 0.00000 0.00000 -0.00014 -0.00014 1.87744 D1 -3.08956 0.00001 0.00009 -0.00075 -0.00067 -3.09023 D2 -0.96352 -0.00002 0.00004 -0.00101 -0.00097 -0.96449 D3 1.05190 -0.00001 0.00004 -0.00082 -0.00079 1.05111 D4 -1.00003 0.00002 0.00008 -0.00055 -0.00046 -1.00049 D5 1.12602 0.00000 0.00004 -0.00080 -0.00077 1.12525 D6 3.14143 0.00001 0.00003 -0.00062 -0.00059 3.14085 D7 1.09904 0.00000 0.00009 -0.00098 -0.00089 1.09815 D8 -3.05810 -0.00003 0.00004 -0.00123 -0.00119 -3.05929 D9 -1.04269 -0.00002 0.00004 -0.00105 -0.00101 -1.04370 D10 -1.13097 -0.00008 0.00000 0.00000 0.00000 -1.13097 D11 3.02334 -0.00002 0.00009 0.00034 0.00043 3.02377 D12 1.01350 -0.00005 0.00009 -0.00002 0.00007 1.01356 D13 3.02342 -0.00002 0.00008 0.00045 0.00053 3.02395 D14 0.89454 0.00004 0.00017 0.00079 0.00096 0.89550 D15 -1.11530 0.00001 0.00018 0.00042 0.00060 -1.11470 D16 1.01347 -0.00005 0.00009 0.00009 0.00017 1.01365 D17 -1.11540 0.00001 0.00017 0.00043 0.00060 -1.11480 D18 -3.12525 -0.00001 0.00018 0.00006 0.00024 -3.12500 D19 -3.09173 0.00000 0.00008 -0.00184 -0.00176 -3.09348 D20 -1.00250 0.00001 0.00008 -0.00161 -0.00153 -1.00403 D21 1.09686 -0.00001 0.00008 -0.00203 -0.00194 1.09492 D22 -0.96541 -0.00002 0.00003 -0.00189 -0.00186 -0.96726 D23 1.12382 0.00000 0.00003 -0.00166 -0.00163 1.12219 D24 -3.06001 -0.00002 0.00004 -0.00208 -0.00204 -3.06205 D25 1.04937 0.00000 0.00003 -0.00162 -0.00159 1.04778 D26 3.13860 0.00001 0.00003 -0.00139 -0.00136 3.13724 D27 -1.04523 -0.00001 0.00003 -0.00181 -0.00178 -1.04701 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004614 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-2.704168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550360 -0.337035 0.907827 2 6 0 0.613464 0.210002 0.073017 3 6 0 2.006052 -0.209428 0.571917 4 6 0 2.375424 0.336653 1.956476 5 1 0 3.394474 0.045377 2.236032 6 1 0 2.327005 1.432941 1.973914 7 1 0 1.702617 -0.036634 2.736798 8 1 0 2.756602 0.128362 -0.155630 9 1 0 2.067872 -1.307349 0.584609 10 1 0 0.496086 -0.127497 -0.965773 11 1 0 0.557429 1.307914 0.044086 12 1 0 -1.515349 -0.048768 0.475265 13 1 0 -0.521268 -1.433147 0.954265 14 1 0 -0.527238 0.038609 1.936903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533181 0.000000 3 C 2.581543 1.537570 0.000000 4 C 3.180210 2.582240 1.533507 0.000000 5 H 4.179962 3.527003 2.182182 1.096109 0.000000 6 H 3.542399 2.836409 2.183113 1.097496 1.770178 7 H 2.917410 2.888392 2.192861 1.095862 1.766316 8 H 3.504787 2.156846 1.098522 2.156310 2.476653 9 H 2.810893 2.163188 1.099733 2.163180 2.513352 10 H 2.156232 1.098530 2.156664 3.505266 4.322278 11 H 2.163123 1.099722 2.163201 2.811706 3.800980 12 H 1.096088 2.181882 3.526388 4.180987 5.216850 13 H 1.097481 2.182694 2.833906 3.539413 4.377441 14 H 1.095737 2.191951 2.888298 2.917989 3.933109 6 7 8 9 10 6 H 0.000000 7 H 1.769606 0.000000 8 H 2.534055 3.082895 0.000000 9 H 3.083263 2.525875 1.756008 0.000000 10 H 3.798552 3.895254 2.414897 2.503246 0.000000 11 H 2.621311 3.220242 2.503516 3.068094 1.756128 12 H 4.382362 3.933189 4.321917 3.799401 2.475613 13 H 4.167350 3.173851 3.796657 2.618419 2.535010 14 H 3.176828 2.370178 3.894914 3.221009 3.082258 11 12 13 14 11 H 0.000000 12 H 2.514540 0.000000 13 H 3.083087 1.770350 0.000000 14 H 2.523964 1.766461 1.769655 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2710670 4.6861293 4.0044107 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8747214065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000037 -0.000027 -0.000120 Rot= 1.000000 -0.000009 -0.000007 -0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456715246 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006283 -0.000058886 -0.000042986 2 6 0.000011112 0.000123681 0.000055185 3 6 -0.000046744 -0.000117249 0.000025591 4 6 0.000042337 0.000058094 -0.000039822 5 1 0.000006349 -0.000008636 -0.000011756 6 1 0.000006074 -0.000005828 -0.000002080 7 1 0.000009562 -0.000007648 -0.000001982 8 1 -0.000006128 -0.000000725 -0.000007894 9 1 -0.000003617 -0.000000546 -0.000007105 10 1 -0.000006934 0.000007516 0.000001773 11 1 -0.000007298 0.000001334 0.000006313 12 1 -0.000001560 0.000005986 0.000012632 13 1 -0.000001436 0.000002315 0.000003632 14 1 0.000004568 0.000000593 0.000008497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123681 RMS 0.000033919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071322 RMS 0.000015467 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.55D-07 DEPred=-2.70D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 6.15D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00262 0.00277 0.01438 0.03474 0.04141 Eigenvalues --- 0.04182 0.04760 0.04814 0.04882 0.05038 Eigenvalues --- 0.07450 0.07548 0.10655 0.10906 0.12666 Eigenvalues --- 0.12786 0.14131 0.14957 0.16030 0.16179 Eigenvalues --- 0.21868 0.22175 0.28385 0.29009 0.30833 Eigenvalues --- 0.32956 0.33122 0.33310 0.33329 0.33517 Eigenvalues --- 0.33628 0.33904 0.33918 0.34387 0.34674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94477 0.05523 Iteration 1 RMS(Cart)= 0.00010928 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00000 0.00000 -0.00001 -0.00001 2.89728 R2 2.07131 0.00000 0.00000 0.00000 0.00000 2.07130 R3 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 R4 2.07064 0.00000 0.00000 0.00001 0.00000 2.07065 R5 2.90559 0.00001 -0.00001 0.00003 0.00001 2.90560 R6 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R7 2.07817 0.00000 0.00001 -0.00001 -0.00001 2.07817 R8 2.89791 0.00000 0.00000 0.00000 0.00000 2.89790 R9 2.07591 0.00000 0.00000 -0.00001 0.00000 2.07590 R10 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R11 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R12 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 R13 2.07088 0.00000 0.00000 0.00001 0.00000 2.07088 A1 1.93862 0.00000 -0.00002 0.00002 0.00000 1.93861 A2 1.93828 0.00000 0.00001 0.00000 0.00000 1.93829 A3 1.95307 0.00000 0.00001 -0.00002 -0.00001 1.95306 A4 1.87832 0.00000 0.00000 0.00001 0.00001 1.87833 A5 1.87449 0.00000 0.00000 0.00001 0.00000 1.87450 A6 1.87769 0.00000 0.00001 -0.00001 0.00000 1.87769 A7 1.99710 0.00001 0.00004 -0.00002 0.00002 1.99713 A8 1.90092 -0.00003 0.00001 0.00001 0.00002 1.90093 A9 1.90907 0.00002 -0.00002 -0.00001 -0.00003 1.90903 A10 1.89631 0.00000 -0.00001 -0.00003 -0.00004 1.89627 A11 1.90395 0.00000 -0.00002 0.00006 0.00004 1.90399 A12 1.85084 0.00000 0.00000 -0.00001 -0.00001 1.85083 A13 1.99761 0.00001 0.00004 0.00002 0.00006 1.99767 A14 1.89656 0.00000 -0.00002 0.00000 -0.00002 1.89654 A15 1.90392 0.00000 0.00000 -0.00001 -0.00001 1.90391 A16 1.90064 -0.00003 0.00001 -0.00001 0.00000 1.90065 A17 1.90874 0.00002 -0.00002 0.00000 -0.00003 1.90872 A18 1.85066 0.00000 -0.00001 0.00000 -0.00001 1.85065 A19 1.93861 0.00000 -0.00002 0.00000 -0.00001 1.93860 A20 1.93845 0.00000 0.00000 0.00000 0.00000 1.93845 A21 1.95381 0.00000 0.00001 -0.00001 0.00000 1.95381 A22 1.87801 0.00000 0.00000 0.00001 0.00001 1.87803 A23 1.87409 0.00000 -0.00001 0.00000 0.00000 1.87409 A24 1.87744 0.00000 0.00001 -0.00001 0.00000 1.87744 D1 -3.09023 0.00002 0.00004 0.00009 0.00013 -3.09011 D2 -0.96449 -0.00001 0.00005 0.00005 0.00010 -0.96439 D3 1.05111 -0.00001 0.00004 0.00003 0.00008 1.05118 D4 -1.00049 0.00002 0.00003 0.00011 0.00014 -1.00036 D5 1.12525 -0.00001 0.00004 0.00007 0.00011 1.12536 D6 3.14085 -0.00001 0.00003 0.00006 0.00009 3.14093 D7 1.09815 0.00002 0.00005 0.00008 0.00013 1.09828 D8 -3.05929 -0.00001 0.00007 0.00004 0.00011 -3.05919 D9 -1.04370 -0.00001 0.00006 0.00003 0.00008 -1.04361 D10 -1.13097 -0.00007 0.00000 0.00000 0.00000 -1.13097 D11 3.02377 -0.00004 -0.00002 0.00000 -0.00003 3.02374 D12 1.01356 -0.00003 0.00000 0.00000 0.00000 1.01356 D13 3.02395 -0.00004 -0.00003 0.00002 -0.00001 3.02394 D14 0.89550 0.00000 -0.00005 0.00002 -0.00003 0.89547 D15 -1.11470 0.00000 -0.00003 0.00003 -0.00001 -1.11471 D16 1.01365 -0.00004 -0.00001 0.00002 0.00001 1.01365 D17 -1.11480 0.00000 -0.00003 0.00001 -0.00002 -1.11482 D18 -3.12500 0.00000 -0.00001 0.00002 0.00000 -3.12500 D19 -3.09348 0.00001 0.00010 0.00008 0.00017 -3.09331 D20 -1.00403 0.00001 0.00008 0.00010 0.00018 -1.00384 D21 1.09492 0.00001 0.00011 0.00008 0.00019 1.09510 D22 -0.96726 -0.00001 0.00010 0.00008 0.00019 -0.96708 D23 1.12219 -0.00001 0.00009 0.00010 0.00019 1.12238 D24 -3.06205 -0.00001 0.00011 0.00008 0.00020 -3.06186 D25 1.04778 -0.00001 0.00009 0.00008 0.00016 1.04795 D26 3.13724 -0.00001 0.00008 0.00010 0.00017 3.13741 D27 -1.04701 -0.00001 0.00010 0.00008 0.00018 -1.04683 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.879258D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0745 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0554 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9028 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6201 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4006 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5836 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4255 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9146 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.3815 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.6505 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0882 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0455 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4547 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.665 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0865 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8989 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.363 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0349 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0743 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.065 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9452 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6022 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3774 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5692 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -177.0573 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -55.2611 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 60.224 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.324 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.4721 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 179.9572 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.9193 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -175.2845 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -59.7994 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -64.7999 -DE/DX = -0.0001 ! ! D11 D(1,2,3,8) 173.249 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.0729 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 173.2595 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 51.3084 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.8678 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 58.0777 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -63.8734 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -179.0496 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.2434 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -57.5265 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.7341 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -55.4202 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 64.2968 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -175.4427 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 60.0335 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 179.7505 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -59.989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00916163 RMS(Int)= 0.00637396 Iteration 2 RMS(Cart)= 0.00004552 RMS(Int)= 0.00637388 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637388 Iteration 1 RMS(Cart)= 0.00604011 RMS(Int)= 0.00419829 Iteration 2 RMS(Cart)= 0.00398161 RMS(Int)= 0.00464579 Iteration 3 RMS(Cart)= 0.00262392 RMS(Int)= 0.00534048 Iteration 4 RMS(Cart)= 0.00172888 RMS(Int)= 0.00591354 Iteration 5 RMS(Cart)= 0.00113903 RMS(Int)= 0.00632722 Iteration 6 RMS(Cart)= 0.00075037 RMS(Int)= 0.00661235 Iteration 7 RMS(Cart)= 0.00049430 RMS(Int)= 0.00680493 Iteration 8 RMS(Cart)= 0.00032561 RMS(Int)= 0.00693366 Iteration 9 RMS(Cart)= 0.00021449 RMS(Int)= 0.00701922 Iteration 10 RMS(Cart)= 0.00014129 RMS(Int)= 0.00707591 Iteration 11 RMS(Cart)= 0.00009307 RMS(Int)= 0.00711338 Iteration 12 RMS(Cart)= 0.00006130 RMS(Int)= 0.00713812 Iteration 13 RMS(Cart)= 0.00004038 RMS(Int)= 0.00715444 Iteration 14 RMS(Cart)= 0.00002660 RMS(Int)= 0.00716520 Iteration 15 RMS(Cart)= 0.00001752 RMS(Int)= 0.00717230 Iteration 16 RMS(Cart)= 0.00001154 RMS(Int)= 0.00717697 Iteration 17 RMS(Cart)= 0.00000760 RMS(Int)= 0.00718005 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00718208 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00718342 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718430 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718488 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538653 -0.323819 0.919755 2 6 0 0.615959 0.199156 0.057126 3 6 0 2.014195 -0.198563 0.558073 4 6 0 2.358816 0.323438 1.958258 5 1 0 3.378176 0.040005 2.244677 6 1 0 2.295296 1.418411 1.997755 7 1 0 1.681450 -0.074988 2.722086 8 1 0 2.759359 0.145980 -0.171841 9 1 0 2.091859 -1.295401 0.576914 10 1 0 0.504280 -0.145129 -0.980068 11 1 0 0.543730 1.295976 0.022844 12 1 0 -1.508279 -0.043422 0.492415 13 1 0 -0.511876 -1.418571 0.992767 14 1 0 -0.501501 0.076927 1.938946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533219 0.000000 3 C 2.581383 1.537593 0.000000 4 C 3.145275 2.582111 1.533547 0.000000 5 H 4.150823 3.527116 2.182199 1.096113 0.000000 6 H 3.496958 2.841267 2.183187 1.097524 1.770198 7 H 2.870395 2.883129 2.192929 1.095902 1.766358 8 H 3.505593 2.156251 1.098524 2.174683 2.496743 9 H 2.825085 2.163830 1.099745 2.144765 2.493863 10 H 2.174619 1.098534 2.156056 3.506083 4.323487 11 H 2.144700 1.099730 2.163881 2.825985 3.814195 12 H 1.096091 2.181904 3.526500 4.151831 5.191803 13 H 1.097511 2.182768 2.838734 3.493944 4.339035 14 H 1.095777 2.192009 2.882956 2.870985 3.891880 6 7 8 9 10 6 H 0.000000 7 H 1.769661 0.000000 8 H 2.557652 3.096051 0.000000 9 H 3.070008 2.501920 1.756066 0.000000 10 H 3.810489 3.885433 2.413164 2.503543 0.000000 11 H 2.642583 3.234169 2.503878 3.069027 1.756181 12 H 4.343982 3.891888 4.323175 3.812556 2.495785 13 H 4.115663 3.099425 3.808558 2.639610 2.558575 14 H 3.102436 2.324147 3.885023 3.234801 3.095408 11 12 13 14 11 H 0.000000 12 H 2.495040 0.000000 13 H 3.069824 1.770369 0.000000 14 H 2.500007 1.766505 1.769711 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0712000 4.7648972 4.0239563 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0124953442 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001597 0.002487 -0.004455 Rot= 1.000000 -0.000165 0.000000 0.000461 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456465489 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266556 -0.002522243 -0.001796312 2 6 0.000163993 0.003332726 0.002326134 3 6 -0.001619103 -0.003338812 0.001713908 4 6 0.001337559 0.002525828 -0.001224621 5 1 0.000031968 0.000045822 -0.000058726 6 1 0.000098809 0.000183886 0.000422881 7 1 0.000178888 -0.000147624 -0.000511552 8 1 0.000645223 0.000844309 0.001592626 9 1 -0.000422045 -0.000469332 -0.001894116 10 1 -0.001531174 -0.000838379 0.000821846 11 1 0.001520045 0.000469652 -0.001176173 12 1 0.000011178 -0.000046589 -0.000042921 13 1 -0.000344218 -0.000188226 0.000267360 14 1 0.000195433 0.000148982 -0.000440333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338812 RMS 0.001280781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002644992 RMS 0.000808562 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00277 0.01437 0.03471 0.04131 Eigenvalues --- 0.04183 0.04760 0.04814 0.04881 0.05038 Eigenvalues --- 0.07447 0.07538 0.10655 0.10907 0.12666 Eigenvalues --- 0.12786 0.14122 0.14957 0.16030 0.16174 Eigenvalues --- 0.21858 0.22161 0.28384 0.29016 0.30813 Eigenvalues --- 0.32957 0.33124 0.33311 0.33329 0.33517 Eigenvalues --- 0.33628 0.33901 0.33920 0.34382 0.34674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83300770D-04 EMin= 2.62343385D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01917716 RMS(Int)= 0.00023230 Iteration 2 RMS(Cart)= 0.00025096 RMS(Int)= 0.00005527 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005527 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 0.00005 0.00000 -0.00020 -0.00020 2.89716 R2 2.07131 0.00000 0.00000 -0.00003 -0.00003 2.07128 R3 2.07399 0.00020 0.00000 0.00019 0.00019 2.07419 R4 2.07072 -0.00036 0.00000 -0.00040 -0.00040 2.07032 R5 2.90563 0.00033 0.00000 -0.00009 -0.00009 2.90554 R6 2.07593 -0.00035 0.00000 -0.00006 -0.00006 2.07586 R7 2.07819 0.00040 0.00000 0.00023 0.00023 2.07842 R8 2.89798 0.00003 0.00000 -0.00023 -0.00023 2.89775 R9 2.07591 -0.00036 0.00000 -0.00007 -0.00007 2.07584 R10 2.07822 0.00041 0.00000 0.00026 0.00026 2.07848 R11 2.07135 0.00000 0.00000 -0.00002 -0.00002 2.07133 R12 2.07402 0.00020 0.00000 0.00019 0.00019 2.07421 R13 2.07096 -0.00041 0.00000 -0.00044 -0.00044 2.07051 A1 1.93860 -0.00008 0.00000 -0.00109 -0.00109 1.93751 A2 1.93831 0.00075 0.00000 0.00150 0.00150 1.93980 A3 1.95306 -0.00060 0.00000 -0.00042 -0.00043 1.95264 A4 1.87831 -0.00025 0.00000 -0.00036 -0.00036 1.87796 A5 1.87451 0.00020 0.00000 0.00005 0.00005 1.87456 A6 1.87769 -0.00002 0.00000 0.00032 0.00032 1.87800 A7 1.99685 0.00093 0.00000 0.00323 0.00313 1.99997 A8 1.92597 -0.00234 0.00000 -0.02205 -0.02201 1.90396 A9 1.88417 0.00180 0.00000 0.02105 0.02106 1.90523 A10 1.89546 0.00077 0.00000 0.00007 -0.00002 1.89544 A11 1.90483 -0.00133 0.00000 -0.00184 -0.00200 1.90284 A12 1.85091 0.00011 0.00000 -0.00049 -0.00036 1.85055 A13 1.99739 0.00092 0.00000 0.00330 0.00319 2.00059 A14 1.89573 0.00077 0.00000 0.00013 0.00005 1.89578 A15 1.90475 -0.00131 0.00000 -0.00192 -0.00208 1.90267 A16 1.92567 -0.00234 0.00000 -0.02211 -0.02207 1.90360 A17 1.88386 0.00180 0.00000 0.02113 0.02114 1.90500 A18 1.85073 0.00010 0.00000 -0.00057 -0.00045 1.85028 A19 1.93858 -0.00007 0.00000 -0.00110 -0.00110 1.93748 A20 1.93847 0.00075 0.00000 0.00150 0.00150 1.93998 A21 1.95382 -0.00062 0.00000 -0.00044 -0.00044 1.95337 A22 1.87800 -0.00025 0.00000 -0.00033 -0.00033 1.87768 A23 1.87410 0.00020 0.00000 0.00010 0.00010 1.87420 A24 1.87744 -0.00002 0.00000 0.00026 0.00026 1.87770 D1 -3.10197 0.00005 0.00000 0.02356 0.02358 -3.07839 D2 -0.95840 -0.00007 0.00000 0.00883 0.00890 -0.94951 D3 1.05706 -0.00018 0.00000 0.00833 0.00825 1.06531 D4 -1.01224 0.00018 0.00000 0.02338 0.02340 -0.98884 D5 1.13132 0.00006 0.00000 0.00865 0.00872 1.14004 D6 -3.13640 -0.00005 0.00000 0.00815 0.00807 -3.12833 D7 1.08642 0.00026 0.00000 0.02452 0.02454 1.11096 D8 -3.05321 0.00014 0.00000 0.00980 0.00987 -3.04334 D9 -1.03774 0.00003 0.00000 0.00930 0.00922 -1.02853 D10 -1.06815 -0.00264 0.00000 0.00000 0.00001 -1.06814 D11 3.05484 -0.00083 0.00000 0.02646 0.02648 3.08131 D12 1.04455 -0.00067 0.00000 0.02810 0.02809 1.07264 D13 3.05504 -0.00084 0.00000 0.02648 0.02649 3.08153 D14 0.89484 0.00097 0.00000 0.05294 0.05296 0.94780 D15 -1.11544 0.00114 0.00000 0.05458 0.05457 -1.06087 D16 1.04465 -0.00067 0.00000 0.02801 0.02800 1.07264 D17 -1.11555 0.00114 0.00000 0.05447 0.05447 -1.06109 D18 -3.12584 0.00130 0.00000 0.05611 0.05608 -3.06976 D19 -3.10518 0.00006 0.00000 0.02266 0.02268 -3.08249 D20 -1.01574 0.00020 0.00000 0.02251 0.02254 -0.99320 D21 1.08323 0.00027 0.00000 0.02359 0.02361 1.10684 D22 -0.96109 -0.00008 0.00000 0.00801 0.00808 -0.95301 D23 1.12835 0.00006 0.00000 0.00786 0.00793 1.13628 D24 -3.05587 0.00014 0.00000 0.00894 0.00900 -3.04687 D25 1.05382 -0.00019 0.00000 0.00743 0.00734 1.06117 D26 -3.13992 -0.00005 0.00000 0.00728 0.00720 -3.13272 D27 -1.04096 0.00003 0.00000 0.00836 0.00827 -1.03268 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.049081 0.001800 NO RMS Displacement 0.019154 0.001200 NO Predicted change in Energy=-1.956593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543732 -0.317677 0.919944 2 6 0 0.615195 0.201144 0.060789 3 6 0 2.012423 -0.200425 0.561333 4 6 0 2.362676 0.317220 1.961602 5 1 0 3.389752 0.048585 2.234346 6 1 0 2.281598 1.410716 2.011387 7 1 0 1.700651 -0.099069 2.729010 8 1 0 2.760365 0.166783 -0.154497 9 1 0 2.095292 -1.297132 0.550941 10 1 0 0.492485 -0.165740 -0.967335 11 1 0 0.557345 1.297834 0.000816 12 1 0 -1.510646 -0.052912 0.476821 13 1 0 -0.509353 -1.410827 1.012651 14 1 0 -0.521241 0.101501 1.931898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533112 0.000000 3 C 2.583850 1.537547 0.000000 4 C 3.152040 2.584619 1.533424 0.000000 5 H 4.163423 3.527860 2.181287 1.096102 0.000000 6 H 3.487274 2.836335 2.184236 1.097627 1.770061 7 H 2.890980 2.896161 2.192327 1.095668 1.766226 8 H 3.508016 2.156220 1.098486 2.158394 2.473191 9 H 2.839003 2.162353 1.099882 2.160461 2.514047 10 H 2.158391 1.098500 2.155979 3.508496 4.323293 11 H 2.160334 1.099850 2.162455 2.839983 3.817303 12 H 1.096076 2.181015 3.527169 4.164637 5.207024 13 H 1.097613 2.183827 2.833393 3.483562 4.338829 14 H 1.095567 2.191452 2.896388 2.892126 3.923027 6 7 8 9 10 6 H 0.000000 7 H 1.769727 0.000000 8 H 2.543156 3.083550 0.000000 9 H 3.082216 2.516958 1.755851 0.000000 10 H 3.815616 3.889355 2.431986 2.480767 0.000000 11 H 2.651072 3.271318 2.481268 3.066230 1.756010 12 H 4.344907 3.922616 4.323004 3.815281 2.472014 13 H 4.092431 3.090423 3.813416 2.647692 2.544458 14 H 3.094555 2.369055 3.889247 3.272531 3.082955 11 12 13 14 11 H 0.000000 12 H 2.515488 0.000000 13 H 3.081963 1.770208 0.000000 14 H 2.514684 1.766356 1.769829 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1041914 4.7478011 4.0133072 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9487928980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.001060 0.004648 0.002932 Rot= 1.000000 -0.000317 -0.000006 0.000853 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456658130 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009357 -0.000529227 -0.000346907 2 6 0.000110961 0.001027311 0.000356013 3 6 -0.000310709 -0.001043026 0.000202851 4 6 0.000232883 0.000533719 -0.000271789 5 1 0.000005324 -0.000001470 -0.000007018 6 1 0.000007765 -0.000007361 0.000006612 7 1 -0.000012268 -0.000000042 -0.000005066 8 1 0.000002809 0.000009467 0.000027937 9 1 0.000006933 0.000011162 -0.000020957 10 1 -0.000045851 0.000003968 0.000027354 11 1 0.000001380 -0.000007409 -0.000012289 12 1 -0.000004695 0.000005663 0.000015332 13 1 -0.000004820 0.000007071 0.000004124 14 1 0.000019645 -0.000009828 0.000023803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043026 RMS 0.000277742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567835 RMS 0.000124132 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.96D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 4.0363D+00 4.3379D-01 Trust test= 9.85D-01 RLast= 1.45D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00277 0.01453 0.03471 0.04140 Eigenvalues --- 0.04184 0.04760 0.04818 0.04882 0.05038 Eigenvalues --- 0.07449 0.07550 0.10557 0.10907 0.12666 Eigenvalues --- 0.12787 0.14131 0.14991 0.15980 0.16167 Eigenvalues --- 0.21870 0.22292 0.28384 0.29011 0.30842 Eigenvalues --- 0.32953 0.33119 0.33311 0.33329 0.33519 Eigenvalues --- 0.33629 0.33908 0.33920 0.34387 0.34675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33478372D-07 EMin= 2.64617893D-03 Quartic linear search produced a step of 0.00539. Iteration 1 RMS(Cart)= 0.00096717 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89716 -0.00001 0.00000 0.00004 0.00004 2.89720 R2 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R3 2.07419 0.00000 0.00000 -0.00001 -0.00001 2.07418 R4 2.07032 0.00001 0.00000 0.00002 0.00002 2.07034 R5 2.90554 0.00004 0.00000 0.00020 0.00020 2.90574 R6 2.07586 -0.00002 0.00000 -0.00005 -0.00006 2.07581 R7 2.07842 -0.00001 0.00000 -0.00006 -0.00006 2.07836 R8 2.89775 0.00000 0.00000 0.00004 0.00004 2.89779 R9 2.07584 -0.00001 0.00000 -0.00004 -0.00004 2.07580 R10 2.07848 -0.00001 0.00000 -0.00007 -0.00007 2.07841 R11 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R12 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07421 R13 2.07051 0.00001 0.00000 0.00001 0.00001 2.07052 A1 1.93751 0.00001 -0.00001 0.00014 0.00014 1.93765 A2 1.93980 0.00000 0.00001 -0.00011 -0.00010 1.93970 A3 1.95264 -0.00001 0.00000 0.00003 0.00003 1.95267 A4 1.87796 0.00000 0.00000 -0.00002 -0.00002 1.87793 A5 1.87456 0.00000 0.00000 0.00005 0.00005 1.87461 A6 1.87800 0.00000 0.00000 -0.00011 -0.00011 1.87790 A7 1.99997 -0.00010 0.00002 -0.00048 -0.00047 1.99951 A8 1.90396 -0.00022 -0.00012 -0.00020 -0.00032 1.90364 A9 1.90523 0.00026 0.00011 0.00020 0.00031 1.90555 A10 1.89544 0.00007 0.00000 0.00040 0.00040 1.89585 A11 1.90284 0.00001 -0.00001 0.00007 0.00006 1.90290 A12 1.85055 -0.00002 0.00000 0.00004 0.00004 1.85059 A13 2.00059 -0.00011 0.00002 -0.00059 -0.00057 2.00002 A14 1.89578 0.00006 0.00000 0.00027 0.00027 1.89605 A15 1.90267 0.00003 -0.00001 0.00022 0.00021 1.90287 A16 1.90360 -0.00021 -0.00012 -0.00016 -0.00027 1.90333 A17 1.90500 0.00026 0.00011 0.00020 0.00031 1.90531 A18 1.85028 -0.00002 0.00000 0.00010 0.00010 1.85039 A19 1.93748 0.00001 -0.00001 0.00017 0.00016 1.93764 A20 1.93998 0.00001 0.00001 -0.00006 -0.00005 1.93992 A21 1.95337 -0.00002 0.00000 -0.00002 -0.00003 1.95335 A22 1.87768 -0.00001 0.00000 -0.00003 -0.00004 1.87764 A23 1.87420 0.00001 0.00000 0.00005 0.00005 1.87425 A24 1.87770 0.00000 0.00000 -0.00010 -0.00010 1.87760 D1 -3.07839 0.00009 0.00013 -0.00162 -0.00149 -3.07989 D2 -0.94951 -0.00005 0.00005 -0.00158 -0.00153 -0.95104 D3 1.06531 -0.00005 0.00004 -0.00153 -0.00149 1.06382 D4 -0.98884 0.00010 0.00013 -0.00162 -0.00150 -0.99034 D5 1.14004 -0.00005 0.00005 -0.00158 -0.00153 1.13851 D6 -3.12833 -0.00005 0.00004 -0.00153 -0.00149 -3.12982 D7 1.11096 0.00009 0.00013 -0.00181 -0.00168 1.10928 D8 -3.04334 -0.00006 0.00005 -0.00177 -0.00172 -3.04506 D9 -1.02853 -0.00006 0.00005 -0.00172 -0.00167 -1.03020 D10 -1.06814 -0.00057 0.00000 0.00000 0.00000 -1.06814 D11 3.08131 -0.00026 0.00014 0.00040 0.00054 3.08186 D12 1.07264 -0.00029 0.00015 0.00001 0.00016 1.07281 D13 3.08153 -0.00026 0.00014 0.00028 0.00043 3.08196 D14 0.94780 0.00004 0.00029 0.00068 0.00097 0.94877 D15 -1.06087 0.00002 0.00029 0.00030 0.00059 -1.06028 D16 1.07264 -0.00029 0.00015 -0.00002 0.00013 1.07277 D17 -1.06109 0.00002 0.00029 0.00038 0.00067 -1.06041 D18 -3.06976 -0.00001 0.00030 -0.00001 0.00029 -3.06946 D19 -3.08249 0.00010 0.00012 -0.00068 -0.00056 -3.08305 D20 -0.99320 0.00011 0.00012 -0.00066 -0.00053 -0.99373 D21 1.10684 0.00010 0.00013 -0.00085 -0.00072 1.10612 D22 -0.95301 -0.00006 0.00004 -0.00085 -0.00081 -0.95382 D23 1.13628 -0.00005 0.00004 -0.00083 -0.00078 1.13550 D24 -3.04687 -0.00006 0.00005 -0.00102 -0.00097 -3.04783 D25 1.06117 -0.00005 0.00004 -0.00071 -0.00067 1.06050 D26 -3.13272 -0.00005 0.00004 -0.00068 -0.00064 -3.13336 D27 -1.03268 -0.00006 0.00004 -0.00087 -0.00083 -1.03351 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003335 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-1.732857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543260 -0.317744 0.920162 2 6 0 0.615305 0.201173 0.060544 3 6 0 2.012561 -0.200645 0.561140 4 6 0 2.362122 0.317382 1.961465 5 1 0 3.388872 0.048466 2.235147 6 1 0 2.281464 1.410927 2.010731 7 1 0 1.699282 -0.098210 2.728553 8 1 0 2.760805 0.166774 -0.154232 9 1 0 2.095513 -1.297310 0.550704 10 1 0 0.491964 -0.165923 -0.967397 11 1 0 0.557625 1.297831 0.000387 12 1 0 -1.510441 -0.051830 0.478310 13 1 0 -0.509529 -1.411019 1.011554 14 1 0 -0.519476 0.100128 1.932637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533131 0.000000 3 C 2.583569 1.537654 0.000000 4 C 3.151022 2.584255 1.533445 0.000000 5 H 4.162326 3.527732 2.181419 1.096099 0.000000 6 H 3.486648 2.835987 2.184213 1.097622 1.770033 7 H 2.889198 2.895325 2.192331 1.095672 1.766261 8 H 3.507980 2.156498 1.098464 2.158194 2.473378 9 H 2.838867 2.162574 1.099848 2.160684 2.514208 10 H 2.158152 1.098470 2.156351 3.508462 4.323694 11 H 2.160559 1.099819 2.162571 2.839598 3.817201 12 H 1.096076 2.181132 3.527117 4.163269 5.205748 13 H 1.097606 2.183766 2.833517 3.483687 4.338757 14 H 1.095577 2.191499 2.895286 2.889920 3.920379 6 7 8 9 10 6 H 0.000000 7 H 1.769660 0.000000 8 H 2.542587 3.083422 0.000000 9 H 3.082338 2.517511 1.755873 0.000000 10 H 3.815497 3.888734 2.433016 2.481136 0.000000 11 H 2.650641 3.270351 2.481370 3.066383 1.755988 12 H 4.343560 3.920213 4.323360 3.815674 2.472390 13 H 4.092844 3.090372 3.813604 2.647934 2.543521 14 H 3.093470 2.365525 3.888407 3.271198 3.082855 11 12 13 14 11 H 0.000000 12 H 2.515331 0.000000 13 H 3.082068 1.770189 0.000000 14 H 2.515597 1.766400 1.769762 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0996319 4.7498954 4.0145998 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9546661725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.52D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000065 -0.000152 -0.000122 Rot= 1.000000 0.000022 0.000005 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456658297 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024475 -0.000506665 -0.000335673 2 6 0.000126943 0.000938730 0.000382927 3 6 -0.000344982 -0.000939250 0.000205905 4 6 0.000239926 0.000505423 -0.000252312 5 1 0.000006804 -0.000007075 -0.000011401 6 1 0.000007098 -0.000004532 -0.000001096 7 1 0.000010288 -0.000006432 -0.000003609 8 1 -0.000005632 -0.000000710 -0.000007521 9 1 -0.000001624 0.000000369 -0.000007261 10 1 -0.000009402 0.000006666 0.000001899 11 1 -0.000005106 0.000003318 0.000007168 12 1 -0.000001473 0.000007262 0.000010438 13 1 -0.000001766 0.000003062 0.000002900 14 1 0.000003402 -0.000000165 0.000007636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939250 RMS 0.000259822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553518 RMS 0.000118453 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-07 DEPred=-1.73D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 5.54D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00271 0.00274 0.01449 0.03465 0.04143 Eigenvalues --- 0.04191 0.04760 0.04821 0.04882 0.05055 Eigenvalues --- 0.07408 0.07547 0.10691 0.10914 0.12665 Eigenvalues --- 0.12787 0.14118 0.15056 0.16057 0.16229 Eigenvalues --- 0.21812 0.22394 0.28434 0.29009 0.30900 Eigenvalues --- 0.32952 0.33132 0.33317 0.33328 0.33524 Eigenvalues --- 0.33634 0.33914 0.33941 0.34398 0.34679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.89439821D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96134 0.03866 Iteration 1 RMS(Cart)= 0.00010046 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89720 0.00000 0.00000 -0.00001 -0.00001 2.89719 R2 2.07128 0.00000 0.00000 0.00000 0.00000 2.07129 R3 2.07418 0.00000 0.00000 0.00000 0.00000 2.07417 R4 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R5 2.90574 0.00001 -0.00001 0.00002 0.00001 2.90576 R6 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 R7 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R8 2.89779 0.00000 0.00000 0.00000 0.00000 2.89779 R9 2.07580 0.00000 0.00000 0.00000 0.00000 2.07579 R10 2.07841 0.00000 0.00000 -0.00001 0.00000 2.07841 R11 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R12 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 R13 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A1 1.93765 0.00000 -0.00001 -0.00002 -0.00003 1.93762 A2 1.93970 0.00000 0.00000 0.00000 0.00001 1.93971 A3 1.95267 0.00000 0.00000 0.00001 0.00001 1.95268 A4 1.87793 0.00000 0.00000 0.00000 0.00001 1.87794 A5 1.87461 0.00000 0.00000 0.00000 0.00000 1.87461 A6 1.87790 0.00000 0.00000 0.00000 0.00000 1.87790 A7 1.99951 0.00001 0.00002 0.00001 0.00003 1.99954 A8 1.90364 -0.00022 0.00001 -0.00002 0.00000 1.90363 A9 1.90555 0.00021 -0.00001 -0.00002 -0.00003 1.90551 A10 1.89585 0.00000 -0.00002 0.00001 0.00000 1.89585 A11 1.90290 -0.00001 0.00000 0.00001 0.00000 1.90290 A12 1.85059 0.00000 0.00000 0.00000 0.00000 1.85058 A13 2.00002 0.00000 0.00002 -0.00001 0.00001 2.00003 A14 1.89605 0.00000 -0.00001 -0.00001 -0.00002 1.89603 A15 1.90287 -0.00001 -0.00001 0.00004 0.00003 1.90291 A16 1.90333 -0.00022 0.00001 -0.00001 0.00000 1.90333 A17 1.90531 0.00022 -0.00001 0.00000 -0.00001 1.90530 A18 1.85039 0.00000 0.00000 -0.00001 -0.00001 1.85038 A19 1.93764 0.00000 -0.00001 -0.00001 -0.00001 1.93762 A20 1.93992 0.00000 0.00000 0.00000 0.00001 1.93993 A21 1.95335 0.00000 0.00000 0.00000 0.00001 1.95335 A22 1.87764 0.00000 0.00000 -0.00001 0.00000 1.87764 A23 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A24 1.87760 0.00000 0.00000 0.00000 0.00000 1.87761 D1 -3.07989 0.00011 0.00006 -0.00007 -0.00001 -3.07990 D2 -0.95104 -0.00005 0.00006 -0.00006 0.00000 -0.95104 D3 1.06382 -0.00005 0.00006 -0.00008 -0.00002 1.06380 D4 -0.99034 0.00010 0.00006 -0.00008 -0.00002 -0.99036 D5 1.13851 -0.00005 0.00006 -0.00006 0.00000 1.13850 D6 -3.12982 -0.00005 0.00006 -0.00008 -0.00003 -3.12984 D7 1.10928 0.00011 0.00007 -0.00007 0.00000 1.10928 D8 -3.04506 -0.00005 0.00007 -0.00005 0.00001 -3.04505 D9 -1.03020 -0.00005 0.00006 -0.00007 -0.00001 -1.03021 D10 -1.06814 -0.00055 0.00000 0.00000 0.00000 -1.06814 D11 3.08186 -0.00027 -0.00002 0.00003 0.00001 3.08187 D12 1.07281 -0.00027 -0.00001 0.00002 0.00001 1.07282 D13 3.08196 -0.00027 -0.00002 0.00000 -0.00002 3.08194 D14 0.94877 0.00001 -0.00004 0.00003 -0.00001 0.94877 D15 -1.06028 0.00001 -0.00002 0.00002 0.00000 -1.06028 D16 1.07277 -0.00027 -0.00001 -0.00001 -0.00002 1.07276 D17 -1.06041 0.00001 -0.00003 0.00002 -0.00001 -1.06042 D18 -3.06946 0.00001 -0.00001 0.00001 0.00000 -3.06946 D19 -3.08305 0.00011 0.00002 0.00021 0.00023 -3.08282 D20 -0.99373 0.00011 0.00002 0.00020 0.00022 -0.99351 D21 1.10612 0.00011 0.00003 0.00021 0.00023 1.10635 D22 -0.95382 -0.00005 0.00003 0.00018 0.00021 -0.95361 D23 1.13550 -0.00005 0.00003 0.00017 0.00020 1.13570 D24 -3.04783 -0.00005 0.00004 0.00017 0.00021 -3.04762 D25 1.06050 -0.00005 0.00003 0.00016 0.00019 1.06069 D26 -3.13336 -0.00005 0.00002 0.00016 0.00018 -3.13318 D27 -1.03351 -0.00005 0.00003 0.00016 0.00019 -1.03332 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.349633D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0976 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.0189 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1368 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8798 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5977 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4075 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5956 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5634 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.0704 -DE/DX = -0.0002 ! ! A9 A(1,2,11) 109.1797 -DE/DX = 0.0002 ! ! A10 A(3,2,10) 108.6241 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0281 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0308 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5925 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6358 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0267 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0527 -DE/DX = -0.0002 ! ! A17 A(4,3,9) 109.1664 -DE/DX = 0.0002 ! ! A18 A(8,3,9) 106.0194 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0184 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1494 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9186 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5811 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3868 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5786 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.4644 -DE/DX = 0.0001 ! ! D2 D(12,1,2,10) -54.4905 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 60.9524 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -56.7422 -DE/DX = 0.0001 ! ! D5 D(13,1,2,10) 65.2317 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) -179.3254 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 63.557 -DE/DX = 0.0001 ! ! D8 D(14,1,2,10) -174.4691 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -59.0262 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -61.1999 -DE/DX = -0.0006 ! ! D11 D(1,2,3,8) 176.5774 -DE/DX = -0.0003 ! ! D12 D(1,2,3,9) 61.4674 -DE/DX = -0.0003 ! ! D13 D(10,2,3,4) 176.5833 -DE/DX = -0.0003 ! ! D14 D(10,2,3,8) 54.3606 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -60.7494 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 61.4654 -DE/DX = -0.0003 ! ! D17 D(11,2,3,8) -60.7573 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -175.8673 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.646 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -56.9368 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 63.376 -DE/DX = 0.0001 ! ! D22 D(8,3,4,5) -54.65 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 65.0592 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -174.6281 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 60.7622 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) -179.5285 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -59.2158 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911541 RMS(Int)= 0.00637439 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00637431 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637431 Iteration 1 RMS(Cart)= 0.00600937 RMS(Int)= 0.00419907 Iteration 2 RMS(Cart)= 0.00396144 RMS(Int)= 0.00464660 Iteration 3 RMS(Cart)= 0.00261079 RMS(Int)= 0.00534144 Iteration 4 RMS(Cart)= 0.00172039 RMS(Int)= 0.00591473 Iteration 5 RMS(Cart)= 0.00113355 RMS(Int)= 0.00632864 Iteration 6 RMS(Cart)= 0.00074685 RMS(Int)= 0.00661397 Iteration 7 RMS(Cart)= 0.00049205 RMS(Int)= 0.00680670 Iteration 8 RMS(Cart)= 0.00032417 RMS(Int)= 0.00693556 Iteration 9 RMS(Cart)= 0.00021356 RMS(Int)= 0.00702122 Iteration 10 RMS(Cart)= 0.00014070 RMS(Int)= 0.00707798 Iteration 11 RMS(Cart)= 0.00009269 RMS(Int)= 0.00711551 Iteration 12 RMS(Cart)= 0.00006106 RMS(Int)= 0.00714029 Iteration 13 RMS(Cart)= 0.00004023 RMS(Int)= 0.00715663 Iteration 14 RMS(Cart)= 0.00002650 RMS(Int)= 0.00716742 Iteration 15 RMS(Cart)= 0.00001746 RMS(Int)= 0.00717452 Iteration 16 RMS(Cart)= 0.00001150 RMS(Int)= 0.00717921 Iteration 17 RMS(Cart)= 0.00000758 RMS(Int)= 0.00718230 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00718433 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00718567 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718655 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718713 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531747 -0.304333 0.931629 2 6 0 0.617584 0.189925 0.045429 3 6 0 2.020408 -0.189441 0.548035 4 6 0 2.345942 0.303989 1.963003 5 1 0 3.373016 0.043521 2.243574 6 1 0 2.249459 1.395089 2.033946 7 1 0 1.679837 -0.136601 2.713176 8 1 0 2.762682 0.185001 -0.169914 9 1 0 2.119654 -1.284805 0.543926 10 1 0 0.500478 -0.184200 -0.980710 11 1 0 0.543333 1.285283 -0.020194 12 1 0 -1.503551 -0.046673 0.495049 13 1 0 -0.499699 -1.395135 1.049631 14 1 0 -0.494585 0.138379 1.933126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533167 0.000000 3 C 2.583377 1.537675 0.000000 4 C 3.116870 2.584051 1.533486 0.000000 5 H 4.133930 3.527844 2.181438 1.096105 0.000000 6 H 3.440675 2.840710 2.184292 1.097652 1.770046 7 H 2.844845 2.889960 2.192399 1.095708 1.766303 8 H 3.508005 2.155885 1.098466 2.176503 2.493481 9 H 2.853343 2.163225 1.099858 2.142254 2.494829 10 H 2.176456 1.098474 2.155754 3.508491 4.324273 11 H 2.142111 1.099831 2.163203 2.854015 3.830630 12 H 1.096082 2.181135 3.527248 4.134785 5.181350 13 H 1.097634 2.183840 2.838350 3.437869 4.300366 14 H 1.095615 2.191569 2.889832 2.845507 3.881200 6 7 8 9 10 6 H 0.000000 7 H 1.769716 0.000000 8 H 2.566069 3.096480 0.000000 9 H 3.069013 2.493483 1.755956 0.000000 10 H 3.826387 3.877879 2.431309 2.481447 0.000000 11 H 2.672530 3.284007 2.481642 3.067307 1.756078 12 H 4.304877 3.880996 4.323956 3.829227 2.492572 13 H 4.038823 3.016896 3.824558 2.670003 2.566905 14 H 3.019811 2.326414 3.877465 3.284749 3.095909 11 12 13 14 11 H 0.000000 12 H 2.495860 0.000000 13 H 3.068726 1.770207 0.000000 14 H 2.491610 1.766444 1.769818 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9141771 4.8282580 4.0334592 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0927657884 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001522 0.002599 -0.004233 Rot= 1.000000 -0.000169 0.000001 0.000487 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456320971 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327774 -0.003030541 -0.001999851 2 6 0.000254428 0.004241547 0.002529947 3 6 -0.001799256 -0.004241124 0.001817924 4 6 0.001506064 0.003035002 -0.001333332 5 1 0.000034198 0.000049108 -0.000058217 6 1 0.000098063 0.000168912 0.000428696 7 1 0.000165621 -0.000135323 -0.000524163 8 1 0.000628117 0.000806207 0.001615064 9 1 -0.000397048 -0.000430785 -0.001901158 10 1 -0.001531925 -0.000799663 0.000848251 11 1 0.001505056 0.000430309 -0.001212844 12 1 0.000007924 -0.000048720 -0.000045204 13 1 -0.000356678 -0.000176003 0.000269443 14 1 0.000213209 0.000131076 -0.000434556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241547 RMS 0.001478476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110774 RMS 0.000884334 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00274 0.01448 0.03461 0.04132 Eigenvalues --- 0.04193 0.04760 0.04821 0.04881 0.05055 Eigenvalues --- 0.07406 0.07536 0.10691 0.10914 0.12665 Eigenvalues --- 0.12786 0.14109 0.15057 0.16056 0.16226 Eigenvalues --- 0.21803 0.22374 0.28434 0.29016 0.30878 Eigenvalues --- 0.32953 0.33134 0.33318 0.33329 0.33525 Eigenvalues --- 0.33635 0.33912 0.33940 0.34393 0.34680 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74801148D-04 EMin= 2.70626592D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01758322 RMS(Int)= 0.00020483 Iteration 2 RMS(Cart)= 0.00022149 RMS(Int)= 0.00005332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005332 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89727 0.00006 0.00000 -0.00020 -0.00020 2.89707 R2 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07129 R3 2.07423 0.00020 0.00000 0.00015 0.00015 2.07438 R4 2.07041 -0.00034 0.00000 -0.00036 -0.00036 2.07005 R5 2.90579 0.00041 0.00000 0.00050 0.00050 2.90628 R6 2.07582 -0.00035 0.00000 -0.00012 -0.00012 2.07569 R7 2.07838 0.00040 0.00000 0.00022 0.00022 2.07860 R8 2.89787 0.00003 0.00000 -0.00018 -0.00018 2.89768 R9 2.07580 -0.00036 0.00000 -0.00015 -0.00015 2.07565 R10 2.07843 0.00040 0.00000 0.00021 0.00021 2.07864 R11 2.07134 0.00000 0.00000 -0.00001 -0.00001 2.07133 R12 2.07426 0.00019 0.00000 0.00018 0.00018 2.07444 R13 2.07059 -0.00040 0.00000 -0.00047 -0.00047 2.07012 A1 1.93760 -0.00007 0.00000 -0.00119 -0.00119 1.93641 A2 1.93973 0.00076 0.00000 0.00162 0.00162 1.94135 A3 1.95268 -0.00063 0.00000 -0.00047 -0.00047 1.95221 A4 1.87792 -0.00026 0.00000 -0.00041 -0.00040 1.87752 A5 1.87463 0.00021 0.00000 0.00020 0.00020 1.87483 A6 1.87790 -0.00002 0.00000 0.00024 0.00024 1.87814 A7 1.99922 0.00097 0.00000 0.00320 0.00310 2.00232 A8 1.92863 -0.00254 0.00000 -0.02205 -0.02200 1.90662 A9 1.88068 0.00197 0.00000 0.02068 0.02069 1.90136 A10 1.89501 0.00079 0.00000 0.00088 0.00080 1.89581 A11 1.90372 -0.00134 0.00000 -0.00204 -0.00219 1.90152 A12 1.85070 0.00010 0.00000 -0.00066 -0.00054 1.85016 A13 1.99971 0.00095 0.00000 0.00294 0.00284 2.00254 A14 1.89520 0.00078 0.00000 0.00061 0.00053 1.89573 A15 1.90372 -0.00133 0.00000 -0.00169 -0.00184 1.90188 A16 1.92831 -0.00253 0.00000 -0.02195 -0.02192 1.90639 A17 1.88047 0.00198 0.00000 0.02080 0.02081 1.90128 A18 1.85050 0.00010 0.00000 -0.00068 -0.00056 1.84994 A19 1.93761 -0.00007 0.00000 -0.00110 -0.00110 1.93651 A20 1.93995 0.00076 0.00000 0.00163 0.00163 1.94158 A21 1.95335 -0.00065 0.00000 -0.00064 -0.00064 1.95272 A22 1.87762 -0.00025 0.00000 -0.00041 -0.00041 1.87721 A23 1.87427 0.00021 0.00000 0.00026 0.00026 1.87453 A24 1.87761 -0.00001 0.00000 0.00026 0.00026 1.87786 D1 -3.09180 0.00013 0.00000 0.01779 0.01781 -3.07399 D2 -0.94500 -0.00011 0.00000 0.00397 0.00403 -0.94096 D3 1.06966 -0.00024 0.00000 0.00315 0.00307 1.07273 D4 -1.00228 0.00026 0.00000 0.01756 0.01758 -0.98470 D5 1.14452 0.00002 0.00000 0.00375 0.00381 1.14833 D6 -3.12401 -0.00010 0.00000 0.00293 0.00284 -3.12116 D7 1.09737 0.00034 0.00000 0.01867 0.01868 1.11605 D8 -3.03901 0.00009 0.00000 0.00485 0.00491 -3.03410 D9 -1.02436 -0.00003 0.00000 0.00403 0.00395 -1.02041 D10 -1.00531 -0.00311 0.00000 0.00000 0.00000 -1.00531 D11 3.11298 -0.00107 0.00000 0.02621 0.02623 3.13921 D12 1.10381 -0.00090 0.00000 0.02759 0.02758 1.13139 D13 3.11306 -0.00108 0.00000 0.02593 0.02594 3.13900 D14 0.94817 0.00096 0.00000 0.05214 0.05217 1.00033 D15 -1.06100 0.00113 0.00000 0.05352 0.05352 -1.00748 D16 1.10375 -0.00090 0.00000 0.02733 0.02732 1.13107 D17 -1.06115 0.00114 0.00000 0.05355 0.05354 -1.00760 D18 -3.07031 0.00131 0.00000 0.05493 0.05490 -3.01542 D19 -3.09473 0.00014 0.00000 0.02105 0.02107 -3.07366 D20 -1.00544 0.00028 0.00000 0.02088 0.02090 -0.98454 D21 1.09444 0.00035 0.00000 0.02190 0.02192 1.11636 D22 -0.94757 -0.00012 0.00000 0.00674 0.00681 -0.94076 D23 1.14172 0.00002 0.00000 0.00658 0.00664 1.14836 D24 -3.04158 0.00010 0.00000 0.00760 0.00766 -3.03392 D25 1.06655 -0.00024 0.00000 0.00602 0.00594 1.07250 D26 -3.12734 -0.00009 0.00000 0.00586 0.00578 -3.12157 D27 -1.02746 -0.00002 0.00000 0.00688 0.00679 -1.02066 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.046949 0.001800 NO RMS Displacement 0.017559 0.001200 NO Predicted change in Energy=-1.909403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536671 -0.298664 0.931660 2 6 0 0.616860 0.191391 0.048769 3 6 0 2.019043 -0.191488 0.551302 4 6 0 2.349578 0.298613 1.966161 5 1 0 3.383389 0.052539 2.234707 6 1 0 2.236880 1.387613 2.046348 7 1 0 1.697937 -0.158040 2.719062 8 1 0 2.763902 0.204746 -0.152003 9 1 0 2.123915 -1.285973 0.519082 10 1 0 0.488269 -0.204699 -0.967636 11 1 0 0.556617 1.285899 -0.042359 12 1 0 -1.505761 -0.052373 0.482670 13 1 0 -0.500324 -1.387648 1.064959 14 1 0 -0.510823 0.158084 1.926983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.586085 1.537939 0.000000 4 C 3.123678 2.586543 1.533388 0.000000 5 H 4.145858 3.528639 2.180560 1.096100 0.000000 6 H 3.432003 2.836501 2.185447 1.097749 1.769854 7 H 2.864970 2.901947 2.191669 1.095458 1.766265 8 H 3.510204 2.156451 1.098387 2.160347 2.470489 9 H 2.867703 2.162179 1.099970 2.157748 2.514212 10 H 2.160245 1.098409 2.156529 3.510692 4.324684 11 H 2.157506 1.099946 2.161897 2.867681 3.833647 12 H 1.096078 2.180186 3.528216 4.145790 5.194654 13 H 1.097714 2.184973 2.835817 3.431849 4.304147 14 H 1.095424 2.190997 2.900849 2.864119 3.907777 6 7 8 9 10 6 H 0.000000 7 H 1.769760 0.000000 8 H 2.551407 3.083977 0.000000 9 H 3.081132 2.508706 1.755615 0.000000 10 H 3.831084 3.880363 2.451817 2.460655 0.000000 11 H 2.682597 3.318587 2.460289 3.063685 1.755760 12 H 4.304186 3.908490 4.324228 3.833751 2.470374 13 H 4.019638 3.013361 3.830391 2.682341 2.551103 14 H 3.012617 2.367687 3.879199 3.318032 3.083604 11 12 13 14 11 H 0.000000 12 H 2.513967 0.000000 13 H 3.080768 1.770006 0.000000 14 H 2.507928 1.766418 1.769882 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9449316 4.8104120 4.0226705 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0246409633 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000875 0.003985 0.002650 Rot= 1.000000 -0.000229 0.000018 0.000788 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456509979 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051278 -0.001028238 -0.000643352 2 6 0.000236961 0.001940770 0.000688753 3 6 -0.000612027 -0.001925632 0.000373698 4 6 0.000462911 0.001034949 -0.000477852 5 1 -0.000001150 -0.000009360 -0.000000897 6 1 0.000002509 -0.000018016 0.000000560 7 1 -0.000020697 -0.000002666 0.000005005 8 1 0.000003085 0.000016361 0.000030389 9 1 -0.000002910 0.000006677 -0.000026251 10 1 -0.000029583 -0.000003663 0.000026752 11 1 0.000002178 -0.000011342 -0.000023942 12 1 -0.000005124 0.000000133 0.000021111 13 1 -0.000008504 0.000004572 0.000007922 14 1 0.000023628 -0.000004544 0.000018106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940770 RMS 0.000523578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077310 RMS 0.000231468 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.91D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0363D+00 4.1227D-01 Trust test= 9.90D-01 RLast= 1.37D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00275 0.01457 0.03462 0.04142 Eigenvalues --- 0.04194 0.04760 0.04824 0.04882 0.05057 Eigenvalues --- 0.07406 0.07550 0.10633 0.10901 0.12665 Eigenvalues --- 0.12787 0.14118 0.15090 0.16028 0.16199 Eigenvalues --- 0.21816 0.22478 0.28437 0.29010 0.30905 Eigenvalues --- 0.32951 0.33131 0.33318 0.33328 0.33527 Eigenvalues --- 0.33635 0.33914 0.33950 0.34398 0.34681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.62781641D-07 EMin= 2.71397038D-03 Quartic linear search produced a step of 0.00960. Iteration 1 RMS(Cart)= 0.00083675 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 0.00001 0.00000 0.00005 0.00005 2.89712 R2 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07127 R3 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 R4 2.07005 0.00001 0.00000 0.00002 0.00002 2.07007 R5 2.90628 0.00003 0.00000 0.00018 0.00018 2.90646 R6 2.07569 -0.00002 0.00000 -0.00004 -0.00004 2.07565 R7 2.07860 -0.00001 0.00000 -0.00007 -0.00007 2.07853 R8 2.89768 0.00000 0.00000 0.00002 0.00002 2.89770 R9 2.07565 -0.00001 0.00000 -0.00003 -0.00003 2.07562 R10 2.07864 -0.00001 0.00000 -0.00005 -0.00005 2.07859 R11 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07131 R12 2.07444 -0.00001 0.00000 -0.00004 -0.00004 2.07440 R13 2.07012 0.00002 0.00000 0.00005 0.00004 2.07016 A1 1.93641 0.00002 -0.00001 0.00022 0.00021 1.93663 A2 1.94135 0.00001 0.00002 -0.00006 -0.00005 1.94131 A3 1.95221 -0.00002 0.00000 -0.00006 -0.00006 1.95215 A4 1.87752 -0.00001 0.00000 -0.00002 -0.00003 1.87749 A5 1.87483 0.00000 0.00000 0.00003 0.00004 1.87487 A6 1.87814 0.00000 0.00000 -0.00012 -0.00012 1.87802 A7 2.00232 -0.00009 0.00003 -0.00042 -0.00039 2.00193 A8 1.90662 -0.00042 -0.00021 -0.00011 -0.00032 1.90630 A9 1.90136 0.00046 0.00020 0.00019 0.00039 1.90175 A10 1.89581 0.00006 0.00001 0.00012 0.00013 1.89594 A11 1.90152 0.00001 -0.00002 0.00023 0.00021 1.90173 A12 1.85016 -0.00002 -0.00001 0.00002 0.00001 1.85018 A13 2.00254 -0.00007 0.00003 -0.00036 -0.00033 2.00221 A14 1.89573 0.00006 0.00001 0.00019 0.00019 1.89592 A15 1.90188 0.00000 -0.00002 0.00007 0.00005 1.90193 A16 1.90639 -0.00043 -0.00021 -0.00015 -0.00036 1.90603 A17 1.90128 0.00046 0.00020 0.00017 0.00037 1.90165 A18 1.84994 -0.00001 -0.00001 0.00012 0.00011 1.85005 A19 1.93651 0.00001 -0.00001 0.00016 0.00015 1.93666 A20 1.94158 0.00000 0.00002 -0.00012 -0.00011 1.94147 A21 1.95272 -0.00001 -0.00001 0.00000 0.00000 1.95272 A22 1.87721 0.00000 0.00000 0.00006 0.00005 1.87726 A23 1.87453 0.00000 0.00000 0.00002 0.00002 1.87454 A24 1.87786 0.00000 0.00000 -0.00012 -0.00012 1.87774 D1 -3.07399 0.00020 0.00017 -0.00122 -0.00105 -3.07504 D2 -0.94096 -0.00011 0.00004 -0.00144 -0.00140 -0.94236 D3 1.07273 -0.00010 0.00003 -0.00137 -0.00134 1.07139 D4 -0.98470 0.00021 0.00017 -0.00113 -0.00097 -0.98566 D5 1.14833 -0.00010 0.00004 -0.00136 -0.00132 1.14701 D6 -3.12116 -0.00010 0.00003 -0.00129 -0.00126 -3.12243 D7 1.11605 0.00019 0.00018 -0.00137 -0.00119 1.11486 D8 -3.03410 -0.00011 0.00005 -0.00159 -0.00155 -3.03565 D9 -1.02041 -0.00011 0.00004 -0.00153 -0.00149 -1.02190 D10 -1.00531 -0.00108 0.00000 0.00000 0.00000 -1.00531 D11 3.13921 -0.00052 0.00025 0.00030 0.00055 3.13976 D12 1.13139 -0.00053 0.00026 0.00002 0.00029 1.13168 D13 3.13900 -0.00052 0.00025 0.00035 0.00060 3.13960 D14 1.00033 0.00004 0.00050 0.00065 0.00115 1.00148 D15 -1.00748 0.00003 0.00051 0.00037 0.00088 -1.00660 D16 1.13107 -0.00053 0.00026 0.00013 0.00040 1.13146 D17 -1.00760 0.00003 0.00051 0.00043 0.00095 -1.00665 D18 -3.01542 0.00001 0.00053 0.00016 0.00068 -3.01473 D19 -3.07366 0.00019 0.00020 -0.00127 -0.00106 -3.07473 D20 -0.98454 0.00020 0.00020 -0.00116 -0.00096 -0.98551 D21 1.11636 0.00019 0.00021 -0.00140 -0.00119 1.11517 D22 -0.94076 -0.00011 0.00007 -0.00138 -0.00132 -0.94208 D23 1.14836 -0.00010 0.00006 -0.00128 -0.00122 1.14714 D24 -3.03392 -0.00011 0.00007 -0.00152 -0.00144 -3.03537 D25 1.07250 -0.00010 0.00006 -0.00124 -0.00118 1.07132 D26 -3.12157 -0.00009 0.00006 -0.00113 -0.00108 -3.12265 D27 -1.02066 -0.00011 0.00007 -0.00137 -0.00131 -1.02197 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002591 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.488671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536312 -0.298778 0.931827 2 6 0 0.616890 0.191492 0.048582 3 6 0 2.019125 -0.191526 0.551161 4 6 0 2.349209 0.298720 1.966087 5 1 0 3.382591 0.051849 2.235520 6 1 0 2.237340 1.387821 2.045772 7 1 0 1.696566 -0.157007 2.718715 8 1 0 2.764194 0.205081 -0.151684 9 1 0 2.124076 -1.285967 0.518646 10 1 0 0.487934 -0.205018 -0.967589 11 1 0 0.556640 1.285927 -0.042968 12 1 0 -1.505683 -0.051765 0.483857 13 1 0 -0.500296 -1.387879 1.064226 14 1 0 -0.509463 0.157051 1.927556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533089 0.000000 3 C 2.585859 1.538034 0.000000 4 C 3.122968 2.586358 1.533399 0.000000 5 H 4.144919 3.528640 2.180674 1.096092 0.000000 6 H 3.432002 2.836517 2.185364 1.097728 1.769866 7 H 2.863357 2.901166 2.191695 1.095481 1.766290 8 H 3.510159 2.156666 1.098370 2.160077 2.470756 9 H 2.867565 2.162280 1.099942 2.158009 2.514213 10 H 2.160012 1.098387 2.156694 3.510634 4.324919 11 H 2.157791 1.099910 2.162110 2.867784 3.834117 12 H 1.096071 2.180356 3.528219 4.144881 5.193677 13 H 1.097711 2.184960 2.835838 3.431857 4.303668 14 H 1.095435 2.190982 2.899953 2.862440 3.905636 6 7 8 9 10 6 H 0.000000 7 H 1.769685 0.000000 8 H 2.550542 3.083850 0.000000 9 H 3.081247 2.509506 1.755653 0.000000 10 H 3.831175 3.879682 2.452599 2.460550 0.000000 11 H 2.682903 3.317889 2.460355 3.063806 1.755723 12 H 4.303743 3.906413 4.324550 3.834008 2.470767 13 H 4.020272 3.013068 3.830516 2.682419 2.550300 14 H 3.012258 2.364557 3.878451 3.317056 3.083466 11 12 13 14 11 H 0.000000 12 H 2.513989 0.000000 13 H 3.080947 1.769981 0.000000 14 H 2.508765 1.766444 1.769811 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9416750 4.8119023 4.0235366 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0284962775 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000031 -0.000066 -0.000069 Rot= 1.000000 0.000002 0.000001 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456510122 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052404 -0.000993752 -0.000615962 2 6 0.000246619 0.001835266 0.000693443 3 6 -0.000633748 -0.001831209 0.000372298 4 6 0.000439454 0.000991704 -0.000450707 5 1 0.000004638 -0.000008054 -0.000008168 6 1 0.000005989 -0.000005137 -0.000001170 7 1 0.000006679 -0.000006401 -0.000002243 8 1 -0.000004107 -0.000000104 -0.000005967 9 1 -0.000003534 -0.000000075 -0.000005431 10 1 -0.000006151 0.000006322 0.000001210 11 1 -0.000003322 0.000001877 0.000005087 12 1 -0.000002124 0.000005371 0.000009050 13 1 -0.000001416 0.000002708 0.000002431 14 1 0.000003427 0.000001485 0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835266 RMS 0.000501274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055288 RMS 0.000225827 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-07 DEPred=-1.49D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.80D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00282 0.01441 0.03457 0.04143 Eigenvalues --- 0.04196 0.04760 0.04827 0.04882 0.05049 Eigenvalues --- 0.07407 0.07550 0.10759 0.10887 0.12665 Eigenvalues --- 0.12789 0.14114 0.15072 0.16046 0.16213 Eigenvalues --- 0.21842 0.22524 0.28517 0.29005 0.30954 Eigenvalues --- 0.32951 0.33144 0.33321 0.33328 0.33527 Eigenvalues --- 0.33642 0.33913 0.33967 0.34407 0.34697 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03561753D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95965 0.04035 Iteration 1 RMS(Cart)= 0.00007920 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89712 0.00000 0.00000 0.00000 0.00000 2.89712 R2 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R3 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R4 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 R5 2.90646 0.00001 -0.00001 0.00002 0.00002 2.90648 R6 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 R7 2.07853 0.00000 0.00000 -0.00001 -0.00001 2.07852 R8 2.89770 0.00000 0.00000 0.00000 0.00000 2.89770 R9 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R10 2.07859 0.00000 0.00000 -0.00001 0.00000 2.07859 R11 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R12 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R13 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 A1 1.93663 0.00000 -0.00001 0.00001 0.00001 1.93663 A2 1.94131 0.00000 0.00000 0.00000 0.00000 1.94130 A3 1.95215 0.00000 0.00000 -0.00001 -0.00001 1.95214 A4 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A5 1.87487 0.00000 0.00000 0.00000 0.00000 1.87487 A6 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A7 2.00193 0.00001 0.00002 -0.00001 0.00001 2.00193 A8 1.90630 -0.00042 0.00001 -0.00001 0.00001 1.90630 A9 1.90175 0.00041 -0.00002 0.00001 -0.00001 1.90174 A10 1.89594 0.00001 -0.00001 -0.00002 -0.00003 1.89592 A11 1.90173 -0.00001 -0.00001 0.00003 0.00003 1.90176 A12 1.85018 0.00000 0.00000 0.00000 0.00000 1.85017 A13 2.00221 0.00001 0.00001 0.00001 0.00003 2.00224 A14 1.89592 0.00001 -0.00001 -0.00001 -0.00001 1.89591 A15 1.90193 -0.00001 0.00000 0.00000 0.00000 1.90193 A16 1.90603 -0.00042 0.00001 -0.00001 0.00000 1.90603 A17 1.90165 0.00041 -0.00001 0.00000 -0.00002 1.90163 A18 1.85005 0.00000 0.00000 0.00001 0.00000 1.85006 A19 1.93666 0.00000 -0.00001 0.00000 0.00000 1.93666 A20 1.94147 0.00000 0.00000 0.00000 0.00000 1.94147 A21 1.95272 0.00000 0.00000 0.00000 0.00000 1.95271 A22 1.87726 0.00000 0.00000 0.00001 0.00001 1.87727 A23 1.87454 0.00000 0.00000 0.00000 0.00000 1.87454 A24 1.87774 0.00000 0.00000 0.00000 0.00000 1.87775 D1 -3.07504 0.00020 0.00004 0.00013 0.00018 -3.07486 D2 -0.94236 -0.00010 0.00006 0.00010 0.00015 -0.94221 D3 1.07139 -0.00010 0.00005 0.00009 0.00015 1.07153 D4 -0.98566 0.00020 0.00004 0.00014 0.00018 -0.98548 D5 1.14701 -0.00010 0.00005 0.00010 0.00016 1.14717 D6 -3.12243 -0.00010 0.00005 0.00010 0.00015 -3.12228 D7 1.11486 0.00020 0.00005 0.00013 0.00017 1.11504 D8 -3.03565 -0.00010 0.00006 0.00009 0.00015 -3.03550 D9 -1.02190 -0.00010 0.00006 0.00009 0.00015 -1.02176 D10 -1.00531 -0.00106 0.00000 0.00000 0.00000 -1.00531 D11 3.13976 -0.00052 -0.00002 0.00001 -0.00001 3.13975 D12 1.13168 -0.00052 -0.00001 0.00001 0.00000 1.13167 D13 3.13960 -0.00052 -0.00002 0.00003 0.00001 3.13960 D14 1.00148 0.00001 -0.00005 0.00004 0.00000 1.00148 D15 -1.00660 0.00001 -0.00004 0.00004 0.00000 -1.00660 D16 1.13146 -0.00052 -0.00002 0.00003 0.00001 1.13147 D17 -1.00665 0.00001 -0.00004 0.00004 0.00000 -1.00665 D18 -3.01473 0.00001 -0.00003 0.00003 0.00001 -3.01473 D19 -3.07473 0.00020 0.00004 0.00000 0.00005 -3.07468 D20 -0.98551 0.00020 0.00004 0.00001 0.00005 -0.98545 D21 1.11517 0.00020 0.00005 0.00001 0.00005 1.11522 D22 -0.94208 -0.00010 0.00005 -0.00001 0.00004 -0.94204 D23 1.14714 -0.00010 0.00005 0.00000 0.00005 1.14719 D24 -3.03537 -0.00010 0.00006 -0.00001 0.00005 -3.03531 D25 1.07132 -0.00010 0.00005 -0.00001 0.00004 1.07136 D26 -3.12265 -0.00010 0.00004 0.00001 0.00005 -3.12260 D27 -1.02197 -0.00010 0.00005 0.00000 0.00005 -1.02192 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.555541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.538 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0999 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0999 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0977 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.9605 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2287 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8499 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5723 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4219 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6026 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7019 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.2228 -DE/DX = -0.0004 ! ! A9 A(1,2,11) 108.9625 -DE/DX = 0.0004 ! ! A10 A(3,2,10) 108.6296 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9614 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0074 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7184 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6284 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9726 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2077 -DE/DX = -0.0004 ! ! A17 A(4,3,9) 108.9565 -DE/DX = 0.0004 ! ! A18 A(8,3,9) 106.0002 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9627 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2381 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8823 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5594 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4034 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5869 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.1865 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -53.9933 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 61.386 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -56.4744 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 65.7189 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) -178.9019 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 63.8768 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -173.9299 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -58.5507 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -57.6 -DE/DX = -0.0011 ! ! D11 D(1,2,3,8) 179.8949 -DE/DX = -0.0005 ! ! D12 D(1,2,3,9) 64.8404 -DE/DX = -0.0005 ! ! D13 D(10,2,3,4) 179.8857 -DE/DX = -0.0005 ! ! D14 D(10,2,3,8) 57.3805 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -57.6739 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 64.8282 -DE/DX = -0.0005 ! ! D17 D(11,2,3,8) -57.677 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -172.7315 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.1689 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -56.4654 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 63.8945 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -53.9772 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 65.7263 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -173.9138 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 61.3819 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) -178.9145 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -58.5546 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906610 RMS(Int)= 0.00637478 Iteration 2 RMS(Cart)= 0.00004448 RMS(Int)= 0.00637470 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637470 Iteration 1 RMS(Cart)= 0.00597642 RMS(Int)= 0.00419971 Iteration 2 RMS(Cart)= 0.00393970 RMS(Int)= 0.00464725 Iteration 3 RMS(Cart)= 0.00259656 RMS(Int)= 0.00534223 Iteration 4 RMS(Cart)= 0.00171112 RMS(Int)= 0.00591570 Iteration 5 RMS(Cart)= 0.00112754 RMS(Int)= 0.00632979 Iteration 6 RMS(Cart)= 0.00074296 RMS(Int)= 0.00661528 Iteration 7 RMS(Cart)= 0.00048953 RMS(Int)= 0.00680815 Iteration 8 RMS(Cart)= 0.00032255 RMS(Int)= 0.00693712 Iteration 9 RMS(Cart)= 0.00021252 RMS(Int)= 0.00702286 Iteration 10 RMS(Cart)= 0.00014002 RMS(Int)= 0.00707967 Iteration 11 RMS(Cart)= 0.00009226 RMS(Int)= 0.00711724 Iteration 12 RMS(Cart)= 0.00006079 RMS(Int)= 0.00714205 Iteration 13 RMS(Cart)= 0.00004005 RMS(Int)= 0.00715843 Iteration 14 RMS(Cart)= 0.00002639 RMS(Int)= 0.00716923 Iteration 15 RMS(Cart)= 0.00001739 RMS(Int)= 0.00717634 Iteration 16 RMS(Cart)= 0.00001145 RMS(Int)= 0.00718104 Iteration 17 RMS(Cart)= 0.00000755 RMS(Int)= 0.00718413 Iteration 18 RMS(Cart)= 0.00000497 RMS(Int)= 0.00718617 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00718751 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00718840 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00718898 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525060 -0.285185 0.942797 2 6 0 0.618937 0.179911 0.034261 3 6 0 2.026629 -0.179922 0.538790 4 6 0 2.333561 0.285119 1.967411 5 1 0 3.367186 0.047015 2.243735 6 1 0 2.205434 1.370683 2.068426 7 1 0 1.678832 -0.195312 2.702722 8 1 0 2.765128 0.223954 -0.166850 9 1 0 2.148222 -1.272824 0.512728 10 1 0 0.496840 -0.223867 -0.979898 11 1 0 0.541706 1.272808 -0.062880 12 1 0 -1.499007 -0.047061 0.499957 13 1 0 -0.489939 -1.370740 1.102080 14 1 0 -0.485659 0.195422 1.926426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533128 0.000000 3 C 2.585617 1.538059 0.000000 4 C 3.089788 2.586131 1.533437 0.000000 5 H 4.117326 3.528783 2.180695 1.096097 0.000000 6 H 3.385932 2.841256 2.185437 1.097757 1.769886 7 H 2.821800 2.895661 2.191757 1.095520 1.766332 8 H 3.509398 2.156042 1.098374 2.178317 2.490924 9 H 2.882157 2.162888 1.099954 2.139542 2.494841 10 H 2.178255 1.098391 2.156061 3.509878 4.324821 11 H 2.139325 1.099920 2.162736 2.882422 3.847905 12 H 1.096076 2.180385 3.528352 4.117322 5.170053 13 H 1.097740 2.185031 2.840502 3.385678 4.265069 14 H 1.095473 2.191041 2.894479 2.820944 3.868737 6 7 8 9 10 6 H 0.000000 7 H 1.769740 0.000000 8 H 2.573850 3.096815 0.000000 9 H 3.067833 2.485444 1.755774 0.000000 10 H 3.841115 3.867766 2.450861 2.460753 0.000000 11 H 2.705556 3.331214 2.460591 3.064712 1.755839 12 H 4.265323 3.869472 4.324457 3.847719 2.490911 13 H 3.964121 2.940621 3.840402 2.704962 2.573651 14 H 2.939964 2.332452 3.866553 3.330409 3.096422 11 12 13 14 11 H 0.000000 12 H 2.494664 0.000000 13 H 3.067533 1.769998 0.000000 14 H 2.484668 1.766489 1.769866 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7702788 4.8893271 4.0415954 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1659063104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001432 0.002766 -0.003997 Rot= 1.000000 -0.000185 -0.000001 0.000511 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456083272 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392855 -0.003579992 -0.002178618 2 6 0.000340147 0.005219657 0.002710251 3 6 -0.001960400 -0.005212005 0.001902212 4 6 0.001660772 0.003585226 -0.001426476 5 1 0.000034646 0.000049259 -0.000054888 6 1 0.000095181 0.000145929 0.000429449 7 1 0.000137168 -0.000127868 -0.000537933 8 1 0.000613979 0.000770143 0.001637253 9 1 -0.000365137 -0.000392148 -0.001915850 10 1 -0.001530495 -0.000763354 0.000874217 11 1 0.001492312 0.000395593 -0.001249164 12 1 0.000004977 -0.000049664 -0.000047533 13 1 -0.000364832 -0.000155168 0.000285971 14 1 0.000234538 0.000114393 -0.000428890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005219657 RMS 0.001697194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003578535 RMS 0.000963589 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00282 0.01441 0.03454 0.04132 Eigenvalues --- 0.04199 0.04759 0.04827 0.04882 0.05049 Eigenvalues --- 0.07405 0.07538 0.10759 0.10887 0.12665 Eigenvalues --- 0.12789 0.14104 0.15073 0.16046 0.16209 Eigenvalues --- 0.21823 0.22514 0.28516 0.29012 0.30930 Eigenvalues --- 0.32952 0.33146 0.33322 0.33329 0.33528 Eigenvalues --- 0.33642 0.33912 0.33966 0.34402 0.34698 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71352461D-04 EMin= 2.72778999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01659360 RMS(Int)= 0.00019171 Iteration 2 RMS(Cart)= 0.00020771 RMS(Int)= 0.00005277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005277 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89719 0.00009 0.00000 -0.00008 -0.00008 2.89711 R2 2.07128 0.00000 0.00000 -0.00002 -0.00002 2.07127 R3 2.07443 0.00019 0.00000 0.00011 0.00011 2.07454 R4 2.07014 -0.00033 0.00000 -0.00029 -0.00029 2.06986 R5 2.90651 0.00048 0.00000 0.00121 0.00121 2.90772 R6 2.07566 -0.00035 0.00000 -0.00017 -0.00017 2.07549 R7 2.07855 0.00040 0.00000 0.00011 0.00011 2.07865 R8 2.89778 0.00003 0.00000 -0.00021 -0.00021 2.89757 R9 2.07563 -0.00036 0.00000 -0.00021 -0.00021 2.07542 R10 2.07861 0.00039 0.00000 0.00014 0.00014 2.07875 R11 2.07132 0.00000 0.00000 -0.00003 -0.00003 2.07129 R12 2.07446 0.00018 0.00000 0.00007 0.00007 2.07453 R13 2.07023 -0.00038 0.00000 -0.00036 -0.00036 2.06987 A1 1.93661 -0.00007 0.00000 -0.00083 -0.00083 1.93579 A2 1.94133 0.00078 0.00000 0.00176 0.00176 1.94309 A3 1.95214 -0.00065 0.00000 -0.00090 -0.00090 1.95124 A4 1.87747 -0.00026 0.00000 -0.00039 -0.00039 1.87708 A5 1.87488 0.00022 0.00000 0.00035 0.00035 1.87523 A6 1.87802 -0.00002 0.00000 0.00000 0.00000 1.87802 A7 2.00157 0.00097 0.00000 0.00286 0.00276 2.00433 A8 1.93124 -0.00273 0.00000 -0.02200 -0.02196 1.90928 A9 1.87692 0.00216 0.00000 0.02066 0.02066 1.89759 A10 1.89506 0.00080 0.00000 0.00104 0.00095 1.89601 A11 1.90254 -0.00134 0.00000 -0.00159 -0.00174 1.90080 A12 1.85034 0.00008 0.00000 -0.00086 -0.00073 1.84960 A13 2.00188 0.00093 0.00000 0.00286 0.00276 2.00463 A14 1.89505 0.00081 0.00000 0.00108 0.00100 1.89605 A15 1.90271 -0.00132 0.00000 -0.00182 -0.00196 1.90075 A16 1.93097 -0.00272 0.00000 -0.02201 -0.02197 1.90900 A17 1.87682 0.00217 0.00000 0.02065 0.02066 1.89748 A18 1.85022 0.00008 0.00000 -0.00066 -0.00053 1.84969 A19 1.93664 -0.00006 0.00000 -0.00091 -0.00091 1.93573 A20 1.94149 0.00076 0.00000 0.00156 0.00156 1.94305 A21 1.95271 -0.00069 0.00000 -0.00101 -0.00101 1.95170 A22 1.87725 -0.00025 0.00000 -0.00017 -0.00017 1.87708 A23 1.87455 0.00023 0.00000 0.00037 0.00037 1.87492 A24 1.87775 0.00001 0.00000 0.00019 0.00019 1.87793 D1 -3.08680 0.00021 0.00000 0.01634 0.01636 -3.07044 D2 -0.93611 -0.00016 0.00000 0.00235 0.00242 -0.93369 D3 1.07737 -0.00028 0.00000 0.00141 0.00133 1.07871 D4 -0.99745 0.00035 0.00000 0.01647 0.01649 -0.98096 D5 1.15325 -0.00002 0.00000 0.00248 0.00254 1.15579 D6 -3.11646 -0.00014 0.00000 0.00154 0.00146 -3.11500 D7 1.10309 0.00042 0.00000 0.01707 0.01708 1.12017 D8 -3.02940 0.00004 0.00000 0.00308 0.00314 -3.02626 D9 -1.01592 -0.00008 0.00000 0.00214 0.00206 -1.01387 D10 -0.94248 -0.00358 0.00000 0.00000 0.00000 -0.94248 D11 -3.11231 -0.00131 0.00000 0.02605 0.02607 -3.08624 D12 1.16266 -0.00113 0.00000 0.02722 0.02720 1.18986 D13 -3.11245 -0.00131 0.00000 0.02607 0.02608 -3.08637 D14 1.00090 0.00096 0.00000 0.05212 0.05215 1.05305 D15 -1.00732 0.00113 0.00000 0.05329 0.05328 -0.95403 D16 1.16246 -0.00113 0.00000 0.02738 0.02737 1.18982 D17 -1.00737 0.00114 0.00000 0.05343 0.05343 -0.95394 D18 -3.01559 0.00132 0.00000 0.05460 0.05457 -2.96102 D19 -3.08663 0.00022 0.00000 0.01740 0.01741 -3.06922 D20 -0.99742 0.00037 0.00000 0.01761 0.01763 -0.97980 D21 1.10327 0.00043 0.00000 0.01823 0.01825 1.12152 D22 -0.93594 -0.00017 0.00000 0.00345 0.00352 -0.93242 D23 1.15327 -0.00002 0.00000 0.00366 0.00373 1.15700 D24 -3.02922 0.00004 0.00000 0.00429 0.00435 -3.02487 D25 1.07720 -0.00028 0.00000 0.00274 0.00266 1.07987 D26 -3.11678 -0.00013 0.00000 0.00296 0.00288 -3.11390 D27 -1.01608 -0.00007 0.00000 0.00358 0.00350 -1.01258 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.046946 0.001800 NO RMS Displacement 0.016569 0.001200 NO Predicted change in Energy=-1.890126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529769 -0.279961 0.942773 2 6 0 0.618018 0.181626 0.037306 3 6 0 2.025507 -0.181689 0.541856 4 6 0 2.337204 0.280001 1.970415 5 1 0 3.376068 0.053691 2.236755 6 1 0 2.195892 1.363158 2.079759 7 1 0 1.694638 -0.213844 2.707283 8 1 0 2.766382 0.243611 -0.148367 9 1 0 2.152787 -1.272993 0.487885 10 1 0 0.484393 -0.243752 -0.966420 11 1 0 0.554009 1.272862 -0.085391 12 1 0 -1.501427 -0.052719 0.489335 13 1 0 -0.490665 -1.363266 1.116207 14 1 0 -0.500227 0.213276 1.920309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533084 0.000000 3 C 2.588402 1.538699 0.000000 4 C 3.096633 2.588859 1.533327 0.000000 5 H 4.128108 3.529984 2.179932 1.096080 0.000000 6 H 3.379615 2.838542 2.186487 1.097795 1.769793 7 H 2.840044 2.905905 2.190794 1.095330 1.766403 8 H 3.511313 2.157263 1.098264 2.162118 2.469128 9 H 2.896402 2.162049 1.100026 2.154923 2.512977 10 H 2.162141 1.098301 2.157262 3.511726 4.325574 11 H 2.154752 1.099976 2.162051 2.896876 3.852630 12 H 1.096068 2.179746 3.529681 4.127879 5.182158 13 H 1.097797 2.186297 2.838507 3.380362 4.267907 14 H 1.095322 2.190245 2.904386 2.838658 3.892463 6 7 8 9 10 6 H 0.000000 7 H 1.769739 0.000000 8 H 2.558004 3.084256 0.000000 9 H 3.079807 2.501484 1.755393 0.000000 10 H 3.845853 3.868033 2.472692 2.440877 0.000000 11 H 2.718787 3.363087 2.440884 3.060411 1.755327 12 H 4.266652 3.893595 4.325351 3.852577 2.469655 13 H 3.947076 2.937387 3.845719 2.718598 2.557613 14 H 2.935423 2.370483 3.866661 3.361445 3.084080 11 12 13 14 11 H 0.000000 12 H 2.512427 0.000000 13 H 3.079667 1.769786 0.000000 14 H 2.501393 1.766590 1.769790 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7982929 4.8708501 4.0306692 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0929922564 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000837 0.003917 0.002498 Rot= 1.000000 -0.000251 0.000007 0.000731 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.456270698 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054299 -0.001509501 -0.000852939 2 6 0.000363658 0.002782508 0.000959843 3 6 -0.000890700 -0.002811521 0.000501406 4 6 0.000578363 0.001512126 -0.000623277 5 1 0.000004845 -0.000001758 -0.000005466 6 1 0.000011208 -0.000006150 0.000005379 7 1 -0.000002186 0.000003568 -0.000006456 8 1 0.000005691 0.000005930 0.000023376 9 1 0.000010218 0.000005530 -0.000033629 10 1 -0.000040367 -0.000004794 0.000024840 11 1 0.000015819 0.000011711 -0.000010632 12 1 0.000003751 0.000015947 0.000007165 13 1 -0.000007885 0.000005907 -0.000000373 14 1 0.000001883 -0.000009505 0.000010763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811521 RMS 0.000752289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564313 RMS 0.000335331 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.89D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.0363D+00 4.0222D-01 Trust test= 9.92D-01 RLast= 1.34D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00283 0.01453 0.03454 0.04141 Eigenvalues --- 0.04199 0.04760 0.04831 0.04882 0.05047 Eigenvalues --- 0.07404 0.07552 0.10674 0.10888 0.12665 Eigenvalues --- 0.12789 0.14115 0.15081 0.16031 0.16205 Eigenvalues --- 0.21842 0.22589 0.28527 0.29007 0.30977 Eigenvalues --- 0.32946 0.33142 0.33322 0.33329 0.33528 Eigenvalues --- 0.33643 0.33911 0.33972 0.34408 0.34700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09789117D-07 EMin= 2.72719185D-03 Quartic linear search produced a step of 0.01075. Iteration 1 RMS(Cart)= 0.00077027 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 -0.00001 0.00000 0.00001 0.00000 2.89711 R2 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R3 2.07454 0.00000 0.00000 -0.00002 -0.00001 2.07452 R4 2.06986 0.00000 0.00000 -0.00001 -0.00001 2.06985 R5 2.90772 -0.00001 0.00001 0.00001 0.00003 2.90775 R6 2.07549 -0.00001 0.00000 -0.00003 -0.00003 2.07546 R7 2.07865 0.00001 0.00000 0.00000 0.00000 2.07866 R8 2.89757 0.00000 0.00000 0.00004 0.00004 2.89760 R9 2.07542 -0.00001 0.00000 -0.00001 -0.00001 2.07540 R10 2.07875 0.00000 0.00000 -0.00004 -0.00004 2.07871 R11 2.07129 0.00000 0.00000 0.00001 0.00000 2.07130 R12 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07453 R13 2.06987 0.00000 0.00000 -0.00002 -0.00002 2.06985 A1 1.93579 -0.00001 -0.00001 -0.00008 -0.00008 1.93570 A2 1.94309 0.00000 0.00002 -0.00005 -0.00004 1.94305 A3 1.95124 0.00001 -0.00001 0.00019 0.00018 1.95142 A4 1.87708 0.00000 0.00000 0.00000 0.00000 1.87709 A5 1.87523 0.00000 0.00000 -0.00004 -0.00004 1.87520 A6 1.87802 -0.00001 0.00000 -0.00003 -0.00003 1.87798 A7 2.00433 -0.00004 0.00003 -0.00018 -0.00015 2.00417 A8 1.90928 -0.00063 -0.00024 -0.00019 -0.00042 1.90886 A9 1.89759 0.00064 0.00022 0.00007 0.00030 1.89788 A10 1.89601 0.00007 0.00001 0.00031 0.00032 1.89633 A11 1.90080 -0.00002 -0.00002 -0.00006 -0.00008 1.90072 A12 1.84960 -0.00001 -0.00001 0.00006 0.00006 1.84966 A13 2.00463 -0.00010 0.00003 -0.00048 -0.00046 2.00417 A14 1.89605 0.00007 0.00001 0.00014 0.00015 1.89620 A15 1.90075 0.00001 -0.00002 0.00029 0.00027 1.90101 A16 1.90900 -0.00061 -0.00024 -0.00008 -0.00032 1.90868 A17 1.89748 0.00066 0.00022 0.00020 0.00042 1.89790 A18 1.84969 -0.00002 -0.00001 -0.00003 -0.00003 1.84966 A19 1.93573 0.00000 -0.00001 0.00009 0.00008 1.93581 A20 1.94305 0.00001 0.00002 -0.00009 -0.00007 1.94298 A21 1.95170 0.00000 -0.00001 0.00008 0.00007 1.95177 A22 1.87708 -0.00001 0.00000 -0.00007 -0.00007 1.87701 A23 1.87492 0.00000 0.00000 0.00003 0.00004 1.87496 A24 1.87793 0.00000 0.00000 -0.00004 -0.00004 1.87789 D1 -3.07044 0.00028 0.00018 -0.00162 -0.00144 -3.07188 D2 -0.93369 -0.00015 0.00003 -0.00149 -0.00146 -0.93515 D3 1.07871 -0.00015 0.00001 -0.00148 -0.00146 1.07724 D4 -0.98096 0.00028 0.00018 -0.00170 -0.00152 -0.98248 D5 1.15579 -0.00015 0.00003 -0.00157 -0.00154 1.15425 D6 -3.11500 -0.00015 0.00002 -0.00156 -0.00154 -3.11654 D7 1.12017 0.00028 0.00018 -0.00165 -0.00147 1.11871 D8 -3.02626 -0.00015 0.00003 -0.00152 -0.00148 -3.02775 D9 -1.01387 -0.00015 0.00002 -0.00151 -0.00148 -1.01535 D10 -0.94248 -0.00156 0.00000 0.00000 0.00000 -0.94248 D11 -3.08624 -0.00076 0.00028 0.00034 0.00062 -3.08563 D12 1.18986 -0.00077 0.00029 0.00014 0.00043 1.19029 D13 -3.08637 -0.00076 0.00028 0.00013 0.00041 -3.08596 D14 1.05305 0.00005 0.00056 0.00047 0.00103 1.05408 D15 -0.95403 0.00003 0.00057 0.00027 0.00084 -0.95319 D16 1.18982 -0.00077 0.00029 -0.00007 0.00022 1.19004 D17 -0.95394 0.00003 0.00057 0.00026 0.00084 -0.95310 D18 -2.96102 0.00002 0.00059 0.00006 0.00065 -2.96037 D19 -3.06922 0.00030 0.00019 -0.00029 -0.00011 -3.06932 D20 -0.97980 0.00030 0.00019 -0.00039 -0.00020 -0.97999 D21 1.12152 0.00029 0.00020 -0.00045 -0.00025 1.12127 D22 -0.93242 -0.00015 0.00004 -0.00051 -0.00048 -0.93289 D23 1.15700 -0.00015 0.00004 -0.00061 -0.00057 1.15643 D24 -3.02487 -0.00016 0.00005 -0.00067 -0.00062 -3.02549 D25 1.07987 -0.00014 0.00003 -0.00048 -0.00045 1.07941 D26 -3.11390 -0.00015 0.00003 -0.00057 -0.00054 -3.11444 D27 -1.01258 -0.00015 0.00004 -0.00063 -0.00060 -1.01318 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002436 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-1.243452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529490 -0.280008 0.942953 2 6 0 0.618135 0.181503 0.037239 3 6 0 2.025632 -0.181903 0.541747 4 6 0 2.336812 0.280153 1.970320 5 1 0 3.375561 0.053920 2.237183 6 1 0 2.195553 1.363357 2.079231 7 1 0 1.693902 -0.213335 2.707109 8 1 0 2.766641 0.243754 -0.148102 9 1 0 2.153241 -1.273137 0.487542 10 1 0 0.483944 -0.244161 -0.966270 11 1 0 0.554369 1.272725 -0.085726 12 1 0 -1.501189 -0.051429 0.490275 13 1 0 -0.491232 -1.363529 1.115176 14 1 0 -0.499068 0.212092 1.921029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533086 0.000000 3 C 2.588290 1.538714 0.000000 4 C 3.095957 2.588510 1.533346 0.000000 5 H 4.127465 3.529791 2.180005 1.096083 0.000000 6 H 3.379000 2.838091 2.186449 1.097791 1.769744 7 H 2.839043 2.905405 2.190851 1.095318 1.766418 8 H 3.511297 2.157383 1.098257 2.161896 2.469090 9 H 2.896679 2.162244 1.100007 2.155235 2.513243 10 H 2.161820 1.098284 2.157498 3.511636 4.325785 11 H 2.154974 1.099978 2.162008 2.896485 3.852339 12 H 1.096067 2.179687 3.529609 4.126830 5.181262 13 H 1.097789 2.186268 2.838956 3.380946 4.268507 14 H 1.095318 2.190375 2.903750 2.837124 3.890722 6 7 8 9 10 6 H 0.000000 7 H 1.769701 0.000000 8 H 2.557473 3.084142 0.000000 9 H 3.079994 2.502129 1.755352 0.000000 10 H 3.845621 3.867643 2.473493 2.441089 0.000000 11 H 2.718223 3.362564 2.440659 3.060464 1.755352 12 H 4.265243 3.892193 4.325393 3.853237 2.469701 13 H 3.947673 2.938028 3.846163 2.719436 2.556633 14 H 2.934522 2.368127 3.866155 3.360882 3.083987 11 12 13 14 11 H 0.000000 12 H 2.512067 0.000000 13 H 3.079819 1.769779 0.000000 14 H 2.502346 1.766563 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7957428 4.8722877 4.0315057 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0973422936 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000050 -0.000191 -0.000042 Rot= 1.000000 0.000029 0.000004 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.456270823 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078189 -0.001482297 -0.000851530 2 6 0.000359103 0.002734035 0.000958733 3 6 -0.000886053 -0.002736061 0.000507567 4 6 0.000605772 0.001480783 -0.000615611 5 1 0.000004098 -0.000007258 -0.000006554 6 1 0.000005346 -0.000004913 -0.000000001 7 1 0.000005330 -0.000005177 -0.000002374 8 1 -0.000004180 -0.000001605 -0.000004169 9 1 -0.000002638 -0.000000274 -0.000004838 10 1 -0.000006571 0.000005931 0.000001719 11 1 -0.000001340 0.000004581 0.000005306 12 1 -0.000000685 0.000007915 0.000005980 13 1 -0.000002302 0.000003339 0.000001136 14 1 0.000002309 0.000001001 0.000004637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736061 RMS 0.000738716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540774 RMS 0.000329731 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-07 DEPred=-1.24D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.16D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00290 0.01451 0.03428 0.04143 Eigenvalues --- 0.04195 0.04753 0.04830 0.04882 0.05047 Eigenvalues --- 0.07381 0.07554 0.10695 0.10935 0.12664 Eigenvalues --- 0.12792 0.14039 0.15086 0.16071 0.16230 Eigenvalues --- 0.21707 0.22630 0.28659 0.29008 0.31048 Eigenvalues --- 0.32935 0.33152 0.33323 0.33332 0.33531 Eigenvalues --- 0.33650 0.33905 0.33995 0.34410 0.34689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20319844D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99955 0.00045 Iteration 1 RMS(Cart)= 0.00008069 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 0.00000 0.00000 0.00000 0.00000 2.89711 R2 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R3 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.90775 0.00000 0.00000 0.00001 0.00001 2.90776 R6 2.07546 0.00000 0.00000 0.00000 0.00000 2.07545 R7 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 R8 2.89760 0.00000 0.00000 0.00000 0.00000 2.89760 R9 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 R10 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 R11 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R12 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R13 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A1 1.93570 0.00000 0.00000 -0.00002 -0.00002 1.93568 A2 1.94305 0.00000 0.00000 0.00000 0.00000 1.94305 A3 1.95142 0.00000 0.00000 0.00001 0.00001 1.95143 A4 1.87709 0.00000 0.00000 0.00001 0.00001 1.87709 A5 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A6 1.87798 0.00000 0.00000 0.00000 0.00000 1.87799 A7 2.00417 0.00001 0.00000 0.00002 0.00002 2.00420 A8 1.90886 -0.00061 0.00000 -0.00001 -0.00001 1.90885 A9 1.89788 0.00061 0.00000 -0.00002 -0.00002 1.89786 A10 1.89633 0.00002 0.00000 0.00001 0.00001 1.89634 A11 1.90072 -0.00002 0.00000 -0.00001 -0.00001 1.90071 A12 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A13 2.00417 0.00000 0.00000 -0.00002 -0.00002 2.00415 A14 1.89620 0.00002 0.00000 -0.00002 -0.00002 1.89618 A15 1.90101 -0.00002 0.00000 0.00003 0.00003 1.90105 A16 1.90868 -0.00061 0.00000 0.00000 0.00000 1.90869 A17 1.89790 0.00061 0.00000 0.00000 0.00000 1.89790 A18 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A19 1.93581 0.00000 0.00000 0.00000 0.00000 1.93581 A20 1.94298 0.00000 0.00000 -0.00001 -0.00001 1.94297 A21 1.95177 0.00000 0.00000 0.00000 0.00000 1.95177 A22 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A23 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A24 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 D1 -3.07188 0.00029 0.00000 -0.00004 -0.00004 -3.07192 D2 -0.93515 -0.00015 0.00000 -0.00002 -0.00002 -0.93517 D3 1.07724 -0.00015 0.00000 -0.00003 -0.00003 1.07721 D4 -0.98248 0.00029 0.00000 -0.00005 -0.00005 -0.98253 D5 1.15425 -0.00015 0.00000 -0.00002 -0.00002 1.15422 D6 -3.11654 -0.00015 0.00000 -0.00004 -0.00004 -3.11658 D7 1.11871 0.00029 0.00000 -0.00004 -0.00003 1.11867 D8 -3.02775 -0.00015 0.00000 -0.00001 -0.00001 -3.02776 D9 -1.01535 -0.00015 0.00000 -0.00002 -0.00002 -1.01538 D10 -0.94248 -0.00154 0.00000 0.00000 0.00000 -0.94248 D11 -3.08563 -0.00076 0.00000 0.00002 0.00002 -3.08560 D12 1.19029 -0.00076 0.00000 0.00001 0.00001 1.19030 D13 -3.08596 -0.00076 0.00000 -0.00001 -0.00001 -3.08597 D14 1.05408 0.00002 0.00000 0.00001 0.00001 1.05409 D15 -0.95319 0.00002 0.00000 0.00000 0.00000 -0.95319 D16 1.19004 -0.00076 0.00000 -0.00002 -0.00002 1.19003 D17 -0.95310 0.00002 0.00000 0.00001 0.00001 -0.95310 D18 -2.96037 0.00002 0.00000 0.00000 0.00000 -2.96038 D19 -3.06932 0.00030 0.00000 0.00019 0.00019 -3.06913 D20 -0.97999 0.00030 0.00000 0.00019 0.00019 -0.97981 D21 1.12127 0.00030 0.00000 0.00018 0.00018 1.12145 D22 -0.93289 -0.00015 0.00000 0.00015 0.00015 -0.93274 D23 1.15643 -0.00015 0.00000 0.00015 0.00015 1.15658 D24 -3.02549 -0.00015 0.00000 0.00014 0.00014 -3.02534 D25 1.07941 -0.00015 0.00000 0.00016 0.00016 1.07957 D26 -3.11444 -0.00015 0.00000 0.00016 0.00016 -3.11429 D27 -1.01318 -0.00015 0.00000 0.00015 0.00015 -1.01303 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.725003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0978 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.9076 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3286 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8083 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5491 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.441 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6006 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8306 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3697 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 108.7406 -DE/DX = 0.0006 ! ! A10 A(3,2,10) 108.6515 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.9034 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9776 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8308 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6443 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9201 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3594 -DE/DX = -0.0006 ! ! A17 A(4,3,9) 108.7417 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 105.9775 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9138 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3245 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8281 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5447 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4271 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5954 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.0059 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -53.5803 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 61.7215 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -56.2922 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 66.1334 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) -178.5647 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 64.0972 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -173.4772 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -58.1754 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -54.0 -DE/DX = -0.0015 ! ! D11 D(1,2,3,8) -176.7933 -DE/DX = -0.0008 ! ! D12 D(1,2,3,9) 68.1986 -DE/DX = -0.0008 ! ! D13 D(10,2,3,4) -176.8123 -DE/DX = -0.0008 ! ! D14 D(10,2,3,8) 60.3944 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -54.6137 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 68.1845 -DE/DX = -0.0008 ! ! D17 D(11,2,3,8) -54.6088 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -169.6169 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -175.8591 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -56.1495 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 64.2441 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -53.4509 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 66.2588 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -173.3477 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 61.8458 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) -178.4445 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -58.051 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901517 RMS(Int)= 0.00637507 Iteration 2 RMS(Cart)= 0.00004412 RMS(Int)= 0.00637499 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637499 Iteration 1 RMS(Cart)= 0.00594226 RMS(Int)= 0.00420017 Iteration 2 RMS(Cart)= 0.00391706 RMS(Int)= 0.00464773 Iteration 3 RMS(Cart)= 0.00258166 RMS(Int)= 0.00534280 Iteration 4 RMS(Cart)= 0.00170137 RMS(Int)= 0.00591640 Iteration 5 RMS(Cart)= 0.00112118 RMS(Int)= 0.00633063 Iteration 6 RMS(Cart)= 0.00073881 RMS(Int)= 0.00661624 Iteration 7 RMS(Cart)= 0.00048684 RMS(Int)= 0.00680921 Iteration 8 RMS(Cart)= 0.00032080 RMS(Int)= 0.00693825 Iteration 9 RMS(Cart)= 0.00021138 RMS(Int)= 0.00702405 Iteration 10 RMS(Cart)= 0.00013929 RMS(Int)= 0.00708091 Iteration 11 RMS(Cart)= 0.00009178 RMS(Int)= 0.00711852 Iteration 12 RMS(Cart)= 0.00006048 RMS(Int)= 0.00714335 Iteration 13 RMS(Cart)= 0.00003985 RMS(Int)= 0.00715974 Iteration 14 RMS(Cart)= 0.00002626 RMS(Int)= 0.00717055 Iteration 15 RMS(Cart)= 0.00001730 RMS(Int)= 0.00717768 Iteration 16 RMS(Cart)= 0.00001140 RMS(Int)= 0.00718238 Iteration 17 RMS(Cart)= 0.00000751 RMS(Int)= 0.00718548 Iteration 18 RMS(Cart)= 0.00000495 RMS(Int)= 0.00718752 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00718886 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00718975 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00719033 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00719072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518564 -0.266224 0.953399 2 6 0 0.619999 0.169515 0.023735 3 6 0 2.032804 -0.169976 0.530132 4 6 0 2.321727 0.266388 1.971443 5 1 0 3.360718 0.049510 2.245068 6 1 0 2.163552 1.344960 2.101353 7 1 0 1.678101 -0.251646 2.690600 8 1 0 2.766612 0.263175 -0.162745 9 1 0 2.177437 -1.259405 0.482547 10 1 0 0.493248 -0.263638 -0.977539 11 1 0 0.538930 1.258945 -0.104928 12 1 0 -1.494696 -0.046727 0.505781 13 1 0 -0.480793 -1.345182 1.152469 14 1 0 -0.476265 0.250305 1.918391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533123 0.000000 3 C 2.588029 1.538736 0.000000 4 C 3.063876 2.588210 1.533384 0.000000 5 H 4.100845 3.529910 2.180031 1.096089 0.000000 6 H 3.332784 2.842661 2.186517 1.097822 1.769760 7 H 2.800610 2.899849 2.190914 1.095354 1.766464 8 H 3.509761 2.156733 1.098260 2.180067 2.489213 9 H 2.911448 2.162853 1.100018 2.136744 2.493971 10 H 2.179975 1.098288 2.156867 3.510093 4.325002 11 H 2.136466 1.099993 2.162585 2.911159 3.866226 12 H 1.096073 2.179693 3.529736 4.100157 5.158433 13 H 1.097819 2.186342 2.843691 3.334965 4.230384 14 H 1.095354 2.190444 2.898159 2.798541 3.856096 6 7 8 9 10 6 H 0.000000 7 H 1.769753 0.000000 8 H 2.580713 3.097011 0.000000 9 H 3.066503 2.477985 1.755500 0.000000 10 H 3.854488 3.854771 2.471762 2.441290 0.000000 11 H 2.741253 3.375584 2.440793 3.061359 1.755505 12 H 4.226750 3.857728 4.324548 3.867258 2.489820 13 H 3.889704 2.867488 3.855158 2.742688 2.579812 14 H 2.863630 2.342979 3.853252 3.373871 3.096854 11 12 13 14 11 H 0.000000 12 H 2.492665 0.000000 13 H 3.066327 1.769800 0.000000 14 H 2.478265 1.766607 1.769812 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6379454 4.9483504 4.0487336 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2334789049 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001360 0.002873 -0.003769 Rot= 1.000000 -0.000189 0.000001 0.000538 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455756831 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456117 -0.004131152 -0.002307603 2 6 0.000411544 0.006192085 0.002833542 3 6 -0.002091512 -0.006186610 0.001957771 4 6 0.001790063 0.004135760 -0.001492729 5 1 0.000034893 0.000046703 -0.000050385 6 1 0.000095616 0.000127827 0.000435659 7 1 0.000107732 -0.000113118 -0.000535158 8 1 0.000600248 0.000734457 0.001658276 9 1 -0.000334746 -0.000349113 -0.001930784 10 1 -0.001528870 -0.000728273 0.000900308 11 1 0.001480160 0.000359781 -0.001279212 12 1 0.000002104 -0.000048185 -0.000047984 13 1 -0.000368081 -0.000136662 0.000284878 14 1 0.000256966 0.000096501 -0.000426581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006192085 RMS 0.001917551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042158 RMS 0.001045904 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00290 0.01451 0.03424 0.04132 Eigenvalues --- 0.04198 0.04753 0.04830 0.04881 0.05047 Eigenvalues --- 0.07379 0.07541 0.10695 0.10934 0.12664 Eigenvalues --- 0.12791 0.14029 0.15087 0.16070 0.16227 Eigenvalues --- 0.21693 0.22615 0.28659 0.29015 0.31022 Eigenvalues --- 0.32936 0.33154 0.33323 0.33333 0.33532 Eigenvalues --- 0.33650 0.33904 0.33993 0.34406 0.34691 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65251911D-04 EMin= 2.67717175D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01572654 RMS(Int)= 0.00018145 Iteration 2 RMS(Cart)= 0.00019634 RMS(Int)= 0.00005136 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005136 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89718 0.00010 0.00000 -0.00008 -0.00008 2.89710 R2 2.07128 0.00001 0.00000 0.00000 0.00000 2.07127 R3 2.07458 0.00018 0.00000 0.00005 0.00005 2.07463 R4 2.06992 -0.00032 0.00000 -0.00032 -0.00032 2.06960 R5 2.90779 0.00055 0.00000 0.00162 0.00162 2.90941 R6 2.07546 -0.00035 0.00000 -0.00024 -0.00024 2.07523 R7 2.07869 0.00039 0.00000 0.00023 0.00023 2.07891 R8 2.89768 0.00004 0.00000 -0.00018 -0.00018 2.89750 R9 2.07541 -0.00036 0.00000 -0.00028 -0.00028 2.07513 R10 2.07873 0.00038 0.00000 0.00007 0.00007 2.07881 R11 2.07131 0.00001 0.00000 -0.00001 -0.00001 2.07130 R12 2.07458 0.00017 0.00000 0.00006 0.00006 2.07464 R13 2.06992 -0.00036 0.00000 -0.00037 -0.00037 2.06955 A1 1.93566 -0.00006 0.00000 -0.00128 -0.00128 1.93438 A2 1.94308 0.00079 0.00000 0.00189 0.00189 1.94497 A3 1.95144 -0.00068 0.00000 -0.00077 -0.00077 1.95066 A4 1.87707 -0.00027 0.00000 -0.00028 -0.00027 1.87680 A5 1.87521 0.00023 0.00000 0.00042 0.00042 1.87563 A6 1.87799 -0.00002 0.00000 0.00002 0.00002 1.87801 A7 2.00380 0.00097 0.00000 0.00324 0.00314 2.00694 A8 1.93374 -0.00292 0.00000 -0.02211 -0.02206 1.91167 A9 1.87306 0.00235 0.00000 0.02011 0.02012 1.89318 A10 1.89545 0.00083 0.00000 0.00184 0.00177 1.89721 A11 1.90146 -0.00135 0.00000 -0.00208 -0.00222 1.89924 A12 1.84987 0.00007 0.00000 -0.00089 -0.00077 1.84910 A13 2.00375 0.00093 0.00000 0.00231 0.00221 2.00596 A14 1.89529 0.00083 0.00000 0.00129 0.00120 1.89649 A15 1.90180 -0.00133 0.00000 -0.00125 -0.00139 1.90041 A16 1.93358 -0.00291 0.00000 -0.02183 -0.02179 1.91178 A17 1.87310 0.00236 0.00000 0.02055 0.02056 1.89366 A18 1.84986 0.00006 0.00000 -0.00087 -0.00075 1.84911 A19 1.93579 -0.00006 0.00000 -0.00084 -0.00084 1.93496 A20 1.94300 0.00077 0.00000 0.00152 0.00152 1.94451 A21 1.95177 -0.00071 0.00000 -0.00106 -0.00106 1.95071 A22 1.87699 -0.00025 0.00000 -0.00024 -0.00024 1.87674 A23 1.87497 0.00024 0.00000 0.00054 0.00054 1.87551 A24 1.87789 0.00001 0.00000 0.00010 0.00011 1.87800 D1 -3.08390 0.00029 0.00000 0.01149 0.01151 -3.07239 D2 -0.92901 -0.00021 0.00000 -0.00138 -0.00132 -0.93033 D3 1.08303 -0.00033 0.00000 -0.00263 -0.00270 1.08033 D4 -0.99453 0.00043 0.00000 0.01154 0.01156 -0.98297 D5 1.16036 -0.00007 0.00000 -0.00133 -0.00127 1.15909 D6 -3.11078 -0.00019 0.00000 -0.00257 -0.00265 -3.11343 D7 1.10669 0.00049 0.00000 0.01235 0.01237 1.11906 D8 -3.02161 -0.00001 0.00000 -0.00052 -0.00046 -3.02207 D9 -1.00956 -0.00013 0.00000 -0.00177 -0.00184 -1.01141 D10 -0.87965 -0.00404 0.00000 0.00000 0.00000 -0.87965 D11 -3.05446 -0.00154 0.00000 0.02611 0.02613 -3.02834 D12 1.22128 -0.00136 0.00000 0.02712 0.02711 1.24838 D13 -3.05483 -0.00155 0.00000 0.02538 0.02539 -3.02944 D14 1.05354 0.00095 0.00000 0.05149 0.05151 1.10506 D15 -0.95390 0.00114 0.00000 0.05249 0.05250 -0.90141 D16 1.22100 -0.00136 0.00000 0.02655 0.02654 1.24754 D17 -0.95381 0.00114 0.00000 0.05266 0.05266 -0.90115 D18 -2.96126 0.00133 0.00000 0.05367 0.05364 -2.90761 D19 -3.08111 0.00030 0.00000 0.01715 0.01716 -3.06395 D20 -0.99180 0.00045 0.00000 0.01728 0.01730 -0.97451 D21 1.10947 0.00051 0.00000 0.01774 0.01775 1.12722 D22 -0.92659 -0.00022 0.00000 0.00307 0.00313 -0.92345 D23 1.16272 -0.00007 0.00000 0.00321 0.00327 1.16599 D24 -3.01919 -0.00001 0.00000 0.00366 0.00373 -3.01547 D25 1.08539 -0.00033 0.00000 0.00224 0.00216 1.08756 D26 -3.10849 -0.00018 0.00000 0.00238 0.00230 -3.10619 D27 -1.00722 -0.00012 0.00000 0.00284 0.00276 -1.00446 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.045439 0.001800 NO RMS Displacement 0.015700 0.001200 NO Predicted change in Energy=-1.857278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523308 -0.261335 0.953286 2 6 0 0.619205 0.170527 0.026738 3 6 0 2.032166 -0.172154 0.533158 4 6 0 2.325255 0.261918 1.974218 5 1 0 3.369071 0.057464 2.238879 6 1 0 2.153910 1.337591 2.111511 7 1 0 1.693653 -0.268631 2.694611 8 1 0 2.767824 0.281894 -0.143962 9 1 0 2.183255 -1.259224 0.458502 10 1 0 0.480345 -0.283412 -0.963524 11 1 0 0.551299 1.257732 -0.126964 12 1 0 -1.496873 -0.048501 0.496950 13 1 0 -0.484662 -1.338286 1.162915 14 1 0 -0.488332 0.264416 1.913388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533079 0.000000 3 C 2.591313 1.539594 0.000000 4 C 3.070897 2.590683 1.533289 0.000000 5 H 4.111569 3.531023 2.179341 1.096084 0.000000 6 H 3.326491 2.839655 2.187544 1.097853 1.769623 7 H 2.819074 2.909441 2.189926 1.095157 1.766651 8 H 3.511495 2.158264 1.098110 2.164013 2.467752 9 H 2.926786 2.162605 1.100056 2.152077 2.511886 10 H 2.163786 1.098163 2.158838 3.511610 4.326237 11 H 2.151577 1.100114 2.161782 2.924642 3.870103 12 H 1.096071 2.178729 3.531390 4.109422 5.169426 13 H 1.097844 2.187679 2.844448 3.333842 4.237580 14 H 1.095187 2.189727 2.906637 2.814246 3.876639 6 7 8 9 10 6 H 0.000000 7 H 1.769687 0.000000 8 H 2.564868 3.084545 0.000000 9 H 3.078433 2.494227 1.754916 0.000000 10 H 3.858019 3.854126 2.494757 2.423689 0.000000 11 H 2.754180 3.405296 2.421886 3.056325 1.754992 12 H 4.225669 3.880416 4.325225 3.874361 2.469324 13 H 3.875851 2.869723 3.861552 2.760477 2.562370 14 H 2.858741 2.378131 3.851694 3.402286 3.084652 11 12 13 14 11 H 0.000000 12 H 2.508092 0.000000 13 H 3.078362 1.769640 0.000000 14 H 2.496106 1.766740 1.769712 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6649655 4.9289016 4.0375425 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1565460644 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000663 0.003204 0.002330 Rot= 1.000000 -0.000153 0.000021 0.000694 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455942290 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095647 -0.002040954 -0.001092968 2 6 0.000448640 0.003809658 0.001189943 3 6 -0.001135968 -0.003754662 0.000638735 4 6 0.000783135 0.002042474 -0.000769624 5 1 -0.000006337 -0.000019664 0.000006265 6 1 0.000018001 -0.000010973 0.000000977 7 1 -0.000017309 -0.000003530 0.000007224 8 1 0.000023558 0.000022906 0.000037927 9 1 -0.000007548 0.000004852 -0.000042851 10 1 -0.000024707 -0.000014124 0.000025296 11 1 0.000015058 -0.000033323 -0.000039413 12 1 -0.000010398 -0.000005781 0.000024121 13 1 -0.000007807 0.000001515 -0.000000711 14 1 0.000017329 0.000001606 0.000015080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809658 RMS 0.001008116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063312 RMS 0.000442117 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.86D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9182D-01 Trust test= 9.99D-01 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00291 0.01452 0.03426 0.04141 Eigenvalues --- 0.04197 0.04754 0.04833 0.04883 0.05047 Eigenvalues --- 0.07379 0.07555 0.10678 0.10866 0.12664 Eigenvalues --- 0.12792 0.14036 0.15127 0.16037 0.16204 Eigenvalues --- 0.21703 0.22697 0.28666 0.29011 0.31051 Eigenvalues --- 0.32941 0.33151 0.33323 0.33332 0.33534 Eigenvalues --- 0.33651 0.33907 0.34006 0.34410 0.34689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76264449D-07 EMin= 2.67896310D-03 Quartic linear search produced a step of 0.01734. Iteration 1 RMS(Cart)= 0.00132204 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89710 0.00001 0.00000 0.00003 0.00003 2.89713 R2 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07127 R3 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R4 2.06960 0.00001 -0.00001 0.00004 0.00003 2.06963 R5 2.90941 0.00002 0.00003 0.00012 0.00014 2.90955 R6 2.07523 -0.00001 0.00000 -0.00001 -0.00002 2.07521 R7 2.07891 -0.00003 0.00000 -0.00013 -0.00013 2.07879 R8 2.89750 0.00002 0.00000 0.00006 0.00005 2.89755 R9 2.07513 0.00000 0.00000 0.00002 0.00002 2.07514 R10 2.07881 0.00000 0.00000 -0.00004 -0.00004 2.07877 R11 2.07130 0.00000 0.00000 -0.00001 -0.00001 2.07129 R12 2.07464 -0.00001 0.00000 -0.00003 -0.00003 2.07461 R13 2.06955 0.00002 -0.00001 0.00004 0.00003 2.06958 A1 1.93438 0.00004 -0.00002 0.00035 0.00033 1.93471 A2 1.94497 0.00000 0.00003 -0.00018 -0.00015 1.94482 A3 1.95066 -0.00002 -0.00001 -0.00001 -0.00003 1.95064 A4 1.87680 -0.00002 0.00000 -0.00007 -0.00007 1.87672 A5 1.87563 0.00000 0.00001 -0.00002 -0.00001 1.87562 A6 1.87801 0.00000 0.00000 -0.00008 -0.00008 1.87793 A7 2.00694 -0.00010 0.00005 -0.00049 -0.00044 2.00650 A8 1.91167 -0.00080 -0.00038 -0.00006 -0.00044 1.91123 A9 1.89318 0.00086 0.00035 0.00030 0.00065 1.89383 A10 1.89721 0.00007 0.00003 -0.00013 -0.00010 1.89712 A11 1.89924 0.00000 -0.00004 0.00042 0.00038 1.89962 A12 1.84910 -0.00002 -0.00001 0.00000 -0.00001 1.84908 A13 2.00596 -0.00001 0.00004 0.00006 0.00010 2.00606 A14 1.89649 0.00007 0.00002 0.00024 0.00026 1.89676 A15 1.90041 -0.00005 -0.00002 -0.00020 -0.00023 1.90018 A16 1.91178 -0.00084 -0.00038 -0.00022 -0.00059 1.91119 A17 1.89366 0.00084 0.00036 0.00008 0.00044 1.89410 A18 1.84911 -0.00001 -0.00001 0.00003 0.00002 1.84914 A19 1.93496 0.00001 -0.00001 0.00002 0.00000 1.93496 A20 1.94451 0.00000 0.00003 -0.00006 -0.00004 1.94448 A21 1.95071 0.00000 -0.00002 0.00011 0.00009 1.95080 A22 1.87674 0.00000 0.00000 0.00003 0.00002 1.87677 A23 1.87551 0.00000 0.00001 -0.00008 -0.00007 1.87544 A24 1.87800 0.00000 0.00000 -0.00001 -0.00001 1.87798 D1 -3.07239 0.00039 0.00020 -0.00047 -0.00027 -3.07266 D2 -0.93033 -0.00021 -0.00002 -0.00104 -0.00106 -0.93139 D3 1.08033 -0.00019 -0.00005 -0.00090 -0.00095 1.07938 D4 -0.98297 0.00040 0.00020 -0.00044 -0.00024 -0.98321 D5 1.15909 -0.00020 -0.00002 -0.00101 -0.00103 1.15806 D6 -3.11343 -0.00019 -0.00005 -0.00087 -0.00092 -3.11436 D7 1.11906 0.00039 0.00021 -0.00067 -0.00046 1.11860 D8 -3.02207 -0.00022 -0.00001 -0.00124 -0.00125 -3.02332 D9 -1.01141 -0.00020 -0.00003 -0.00111 -0.00114 -1.01255 D10 -0.87965 -0.00206 0.00000 0.00000 0.00000 -0.87965 D11 -3.02834 -0.00101 0.00045 0.00005 0.00051 -3.02783 D12 1.24838 -0.00101 0.00047 -0.00001 0.00046 1.24884 D13 -3.02944 -0.00100 0.00044 0.00052 0.00096 -3.02848 D14 1.10506 0.00005 0.00089 0.00058 0.00147 1.10653 D15 -0.90141 0.00005 0.00091 0.00051 0.00143 -0.89998 D16 1.24754 -0.00101 0.00046 0.00037 0.00083 1.24837 D17 -0.90115 0.00004 0.00091 0.00042 0.00133 -0.89981 D18 -2.90761 0.00004 0.00093 0.00036 0.00129 -2.90632 D19 -3.06395 0.00037 0.00030 -0.00326 -0.00296 -3.06691 D20 -0.97451 0.00037 0.00030 -0.00325 -0.00295 -0.97746 D21 1.12722 0.00037 0.00031 -0.00323 -0.00293 1.12430 D22 -0.92345 -0.00020 0.00005 -0.00306 -0.00301 -0.92646 D23 1.16599 -0.00020 0.00006 -0.00306 -0.00300 1.16299 D24 -3.01547 -0.00020 0.00006 -0.00304 -0.00297 -3.01844 D25 1.08756 -0.00020 0.00004 -0.00310 -0.00306 1.08450 D26 -3.10619 -0.00019 0.00004 -0.00309 -0.00305 -3.10924 D27 -1.00446 -0.00020 0.00005 -0.00307 -0.00303 -1.00748 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004867 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-2.867439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523058 -0.261659 0.953386 2 6 0 0.619034 0.170788 0.026570 3 6 0 2.032071 -0.171772 0.533091 4 6 0 2.325103 0.262065 1.974263 5 1 0 3.368142 0.054939 2.239883 6 1 0 2.156485 1.338224 2.110977 7 1 0 1.691542 -0.266520 2.694408 8 1 0 2.767942 0.282832 -0.143439 9 1 0 2.183275 -1.258758 0.457736 10 1 0 0.480082 -0.283882 -0.963335 11 1 0 0.550852 1.257800 -0.127892 12 1 0 -1.496996 -0.048980 0.497784 13 1 0 -0.483972 -1.338691 1.162520 14 1 0 -0.487694 0.263613 1.913755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533093 0.000000 3 C 2.591025 1.539670 0.000000 4 C 3.070585 2.590852 1.533316 0.000000 5 H 4.110565 3.531256 2.179363 1.096078 0.000000 6 H 3.328602 2.841024 2.187530 1.097835 1.769619 7 H 2.817025 2.908414 2.190029 1.095176 1.766612 8 H 3.511435 2.158532 1.098118 2.163608 2.468279 9 H 2.926451 2.162488 1.100037 2.152411 2.511126 10 H 2.163470 1.098154 2.158826 3.511644 4.326233 11 H 2.152022 1.100047 2.162078 2.925493 3.871738 12 H 1.096066 2.178974 3.531380 4.109158 5.168682 13 H 1.097844 2.187586 2.844003 3.333504 4.235764 14 H 1.095203 2.189733 2.906030 2.813448 3.875226 6 7 8 9 10 6 H 0.000000 7 H 1.769680 0.000000 8 H 2.563225 3.084445 0.000000 9 H 3.078675 2.495805 1.754921 0.000000 10 H 3.859138 3.853183 2.495535 2.422951 0.000000 11 H 2.756276 3.404423 2.422042 3.056277 1.754923 12 H 4.227842 3.878047 4.325617 3.874218 2.469592 13 H 3.877816 2.868639 3.861322 2.759948 2.561500 14 H 2.861008 2.374769 3.851179 3.401717 3.084475 11 12 13 14 11 H 0.000000 12 H 2.508551 0.000000 13 H 3.078602 1.769589 0.000000 14 H 2.497060 1.766742 1.769674 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6633252 4.9295051 4.0378223 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1573085577 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000070 0.000038 0.000003 Rot= 1.000000 -0.000032 -0.000007 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455942582 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103376 -0.001991576 -0.001056352 2 6 0.000458406 0.003686950 0.001183440 3 6 -0.001113934 -0.003672567 0.000624831 4 6 0.000753672 0.001984197 -0.000755413 5 1 0.000003071 -0.000008531 -0.000004514 6 1 0.000005396 -0.000005201 0.000000199 7 1 0.000002901 -0.000005823 -0.000000725 8 1 0.000001714 -0.000000363 -0.000001558 9 1 0.000000262 -0.000000262 -0.000000490 10 1 -0.000003281 0.000005720 0.000000861 11 1 -0.000002148 -0.000001214 0.000002501 12 1 -0.000001608 0.000004051 0.000004782 13 1 -0.000001498 0.000002524 -0.000000808 14 1 0.000000423 0.000002095 0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686950 RMS 0.000981887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024898 RMS 0.000433353 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.92D-07 DEPred=-2.87D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.97D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00260 0.00305 0.01431 0.03389 0.04139 Eigenvalues --- 0.04198 0.04747 0.04832 0.04882 0.05053 Eigenvalues --- 0.07366 0.07545 0.10718 0.10941 0.12663 Eigenvalues --- 0.12787 0.13956 0.15096 0.16076 0.16238 Eigenvalues --- 0.21643 0.22481 0.28741 0.29036 0.31055 Eigenvalues --- 0.32924 0.33158 0.33325 0.33331 0.33533 Eigenvalues --- 0.33653 0.33906 0.34021 0.34412 0.34694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.81123487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01789 -0.01789 Iteration 1 RMS(Cart)= 0.00014668 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 0.00000 0.00000 0.00001 0.00001 2.89713 R2 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R3 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R4 2.06963 0.00000 0.00000 0.00000 0.00000 2.06964 R5 2.90955 0.00001 0.00000 0.00003 0.00003 2.90959 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.07879 0.00000 0.00000 -0.00002 -0.00002 2.07877 R8 2.89755 0.00000 0.00000 -0.00001 -0.00001 2.89754 R9 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 R10 2.07877 0.00000 0.00000 0.00000 0.00000 2.07876 R11 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R12 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R13 2.06958 0.00000 0.00000 0.00000 0.00000 2.06959 A1 1.93471 0.00000 0.00001 0.00002 0.00003 1.93474 A2 1.94482 0.00000 0.00000 -0.00002 -0.00002 1.94480 A3 1.95064 0.00000 0.00000 0.00000 0.00000 1.95064 A4 1.87672 0.00000 0.00000 -0.00001 -0.00001 1.87672 A5 1.87562 0.00000 0.00000 0.00000 0.00000 1.87561 A6 1.87793 0.00000 0.00000 0.00000 0.00000 1.87793 A7 2.00650 0.00000 -0.00001 -0.00004 -0.00005 2.00645 A8 1.91123 -0.00080 -0.00001 0.00000 -0.00001 1.91122 A9 1.89383 0.00080 0.00001 0.00001 0.00002 1.89385 A10 1.89712 0.00003 0.00000 -0.00003 -0.00003 1.89709 A11 1.89962 -0.00002 0.00001 0.00006 0.00007 1.89969 A12 1.84908 0.00000 0.00000 0.00000 0.00000 1.84909 A13 2.00606 0.00001 0.00000 0.00003 0.00003 2.00609 A14 1.89676 0.00003 0.00000 0.00002 0.00002 1.89678 A15 1.90018 -0.00002 0.00000 0.00002 0.00001 1.90019 A16 1.91119 -0.00080 -0.00001 -0.00001 -0.00002 1.91117 A17 1.89410 0.00079 0.00001 -0.00005 -0.00004 1.89406 A18 1.84914 0.00000 0.00000 0.00000 0.00000 1.84914 A19 1.93496 0.00000 0.00000 -0.00002 -0.00002 1.93494 A20 1.94448 0.00000 0.00000 0.00000 0.00000 1.94448 A21 1.95080 0.00000 0.00000 0.00001 0.00001 1.95082 A22 1.87677 0.00000 0.00000 0.00000 0.00000 1.87677 A23 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A24 1.87798 0.00000 0.00000 0.00001 0.00001 1.87799 D1 -3.07266 0.00039 0.00000 0.00035 0.00035 -3.07231 D2 -0.93139 -0.00020 -0.00002 0.00028 0.00027 -0.93113 D3 1.07938 -0.00019 -0.00002 0.00029 0.00028 1.07965 D4 -0.98321 0.00039 0.00000 0.00035 0.00034 -0.98287 D5 1.15806 -0.00020 -0.00002 0.00028 0.00026 1.15832 D6 -3.11436 -0.00019 -0.00002 0.00029 0.00027 -3.11409 D7 1.11860 0.00039 -0.00001 0.00034 0.00033 1.11893 D8 -3.02332 -0.00020 -0.00002 0.00027 0.00025 -3.02307 D9 -1.01255 -0.00019 -0.00002 0.00028 0.00026 -1.01229 D10 -0.87965 -0.00202 0.00000 0.00000 0.00000 -0.87965 D11 -3.02783 -0.00100 0.00001 -0.00002 -0.00001 -3.02784 D12 1.24884 -0.00100 0.00001 -0.00003 -0.00003 1.24882 D13 -3.02848 -0.00100 0.00002 0.00005 0.00007 -3.02840 D14 1.10653 0.00002 0.00003 0.00004 0.00006 1.10659 D15 -0.89998 0.00002 0.00003 0.00002 0.00005 -0.89994 D16 1.24837 -0.00100 0.00001 0.00003 0.00005 1.24842 D17 -0.89981 0.00002 0.00002 0.00002 0.00004 -0.89977 D18 -2.90632 0.00002 0.00002 0.00000 0.00002 -2.90630 D19 -3.06691 0.00039 -0.00005 -0.00004 -0.00009 -3.06700 D20 -0.97746 0.00039 -0.00005 -0.00005 -0.00010 -0.97756 D21 1.12430 0.00039 -0.00005 -0.00003 -0.00008 1.12422 D22 -0.92646 -0.00019 -0.00005 0.00000 -0.00006 -0.92652 D23 1.16299 -0.00020 -0.00005 -0.00002 -0.00007 1.16292 D24 -3.01844 -0.00019 -0.00005 0.00000 -0.00005 -3.01849 D25 1.08450 -0.00019 -0.00005 -0.00004 -0.00009 1.08440 D26 -3.10924 -0.00019 -0.00005 -0.00005 -0.00011 -3.10934 D27 -1.00748 -0.00019 -0.00005 -0.00003 -0.00008 -1.00757 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.515058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0978 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8505 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4302 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7633 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5284 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.465 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5974 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.964 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.5056 -DE/DX = -0.0008 ! ! A9 A(1,2,11) 108.5085 -DE/DX = 0.0008 ! ! A10 A(3,2,10) 108.6968 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8402 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9447 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9389 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6762 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8724 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5032 -DE/DX = -0.0008 ! ! A17 A(4,3,9) 108.5239 -DE/DX = 0.0008 ! ! A18 A(8,3,9) 105.9477 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8651 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4105 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7728 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5309 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4547 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6006 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.0507 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -53.3648 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 61.8436 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -56.3338 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 66.352 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -178.4395 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 64.0909 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -173.2232 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -58.0148 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -50.4001 -DE/DX = -0.002 ! ! D11 D(1,2,3,8) -173.4819 -DE/DX = -0.001 ! ! D12 D(1,2,3,9) 71.5535 -DE/DX = -0.001 ! ! D13 D(10,2,3,4) -173.5188 -DE/DX = -0.001 ! ! D14 D(10,2,3,8) 63.3993 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -51.5652 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 71.5263 -DE/DX = -0.001 ! ! D17 D(11,2,3,8) -51.5555 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -166.5201 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -175.7209 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -56.0042 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 64.4175 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -53.0822 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 66.6345 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -172.9438 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 62.137 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -178.1463 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -57.7246 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896108 RMS(Int)= 0.00637528 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00637521 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637521 Iteration 1 RMS(Cart)= 0.00590593 RMS(Int)= 0.00420050 Iteration 2 RMS(Cart)= 0.00389292 RMS(Int)= 0.00464808 Iteration 3 RMS(Cart)= 0.00256573 RMS(Int)= 0.00534322 Iteration 4 RMS(Cart)= 0.00169090 RMS(Int)= 0.00591692 Iteration 5 RMS(Cart)= 0.00111432 RMS(Int)= 0.00633124 Iteration 6 RMS(Cart)= 0.00073433 RMS(Int)= 0.00661694 Iteration 7 RMS(Cart)= 0.00048391 RMS(Int)= 0.00680999 Iteration 8 RMS(Cart)= 0.00031889 RMS(Int)= 0.00693909 Iteration 9 RMS(Cart)= 0.00021014 RMS(Int)= 0.00702493 Iteration 10 RMS(Cart)= 0.00013848 RMS(Int)= 0.00708183 Iteration 11 RMS(Cart)= 0.00009125 RMS(Int)= 0.00711946 Iteration 12 RMS(Cart)= 0.00006013 RMS(Int)= 0.00714431 Iteration 13 RMS(Cart)= 0.00003963 RMS(Int)= 0.00716071 Iteration 14 RMS(Cart)= 0.00002611 RMS(Int)= 0.00717153 Iteration 15 RMS(Cart)= 0.00001721 RMS(Int)= 0.00717867 Iteration 16 RMS(Cart)= 0.00001134 RMS(Int)= 0.00718337 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.00718647 Iteration 18 RMS(Cart)= 0.00000492 RMS(Int)= 0.00718852 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00718986 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00719075 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00719133 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00719172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512514 -0.247702 0.963276 2 6 0 0.620671 0.158534 0.013875 3 6 0 2.038831 -0.159420 0.522224 4 6 0 2.310687 0.248079 1.975221 5 1 0 3.353868 0.050386 2.247417 6 1 0 2.125024 1.318612 2.132685 7 1 0 1.677527 -0.304651 2.677426 8 1 0 2.766910 0.302874 -0.157530 9 1 0 2.207341 -1.244317 0.453586 10 1 0 0.489831 -0.303864 -0.973557 11 1 0 0.534804 1.243451 -0.146416 12 1 0 -1.490769 -0.044857 0.512451 13 1 0 -0.473134 -1.319118 1.199596 14 1 0 -0.466267 0.301993 1.909454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533134 0.000000 3 C 2.590691 1.539705 0.000000 4 C 3.039785 2.590569 1.533350 0.000000 5 H 4.084946 3.531399 2.179366 1.096085 0.000000 6 H 3.282905 2.845736 2.187600 1.097865 1.769638 7 H 2.781695 2.902755 2.190098 1.095214 1.766658 8 H 3.509125 2.157905 1.098126 2.181690 2.488382 9 H 2.941196 2.163067 1.100049 2.133845 2.491708 10 H 2.181552 1.098159 2.158153 3.509337 4.324683 11 H 2.133502 1.100050 2.162689 2.940386 3.885996 12 H 1.096072 2.179019 3.531472 4.083696 5.146814 13 H 1.097876 2.187647 2.848456 3.287455 4.197549 14 H 1.095242 2.189802 2.900487 2.778255 3.843300 6 7 8 9 10 6 H 0.000000 7 H 1.769741 0.000000 8 H 2.586276 3.097228 0.000000 9 H 3.065086 2.471667 1.755101 0.000000 10 H 3.867173 3.839309 2.493816 2.423021 0.000000 11 H 2.780063 3.417092 2.422211 3.057184 1.755098 12 H 4.190247 3.846129 4.324075 3.888212 2.489594 13 H 3.818207 2.799726 3.869178 2.783357 2.584693 14 H 2.792514 2.356618 3.837428 3.414499 3.097246 11 12 13 14 11 H 0.000000 12 H 2.489336 0.000000 13 H 3.065037 1.769602 0.000000 14 H 2.472871 1.766785 1.769730 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5186455 5.0036036 4.0541139 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2907921897 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001254 0.003079 -0.003527 Rot= 1.000000 -0.000211 -0.000001 0.000562 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455340127 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513529 -0.004696512 -0.002393131 2 6 0.000474113 0.007185901 0.002913413 3 6 -0.002203192 -0.007178210 0.001994015 4 6 0.001895199 0.004697380 -0.001538041 5 1 0.000034358 0.000043432 -0.000043941 6 1 0.000109789 0.000113450 0.000443596 7 1 0.000079888 -0.000089074 -0.000519548 8 1 0.000587650 0.000702714 0.001680121 9 1 -0.000298536 -0.000305172 -0.001949608 10 1 -0.001526681 -0.000693738 0.000925207 11 1 0.001469557 0.000316466 -0.001312317 12 1 -0.000000314 -0.000047340 -0.000048261 13 1 -0.000381672 -0.000120913 0.000273963 14 1 0.000273370 0.000071616 -0.000425469 ------------------------------------------------------------------- Cartesian Forces: Max 0.007185901 RMS 0.002144119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004518715 RMS 0.001134998 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00305 0.01431 0.03385 0.04128 Eigenvalues --- 0.04200 0.04747 0.04832 0.04881 0.05053 Eigenvalues --- 0.07365 0.07533 0.10719 0.10939 0.12663 Eigenvalues --- 0.12786 0.13945 0.15097 0.16074 0.16236 Eigenvalues --- 0.21620 0.22473 0.28742 0.29042 0.31028 Eigenvalues --- 0.32924 0.33160 0.33324 0.33332 0.33534 Eigenvalues --- 0.33653 0.33904 0.34019 0.34408 0.34696 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63454394D-04 EMin= 2.60046592D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01479037 RMS(Int)= 0.00017533 Iteration 2 RMS(Cart)= 0.00018971 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005157 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89720 0.00012 0.00000 0.00009 0.00009 2.89730 R2 2.07128 0.00001 0.00000 0.00000 0.00000 2.07128 R3 2.07468 0.00016 0.00000 0.00002 0.00002 2.07470 R4 2.06971 -0.00032 0.00000 -0.00028 -0.00028 2.06943 R5 2.90962 0.00062 0.00000 0.00231 0.00231 2.91193 R6 2.07522 -0.00036 0.00000 -0.00027 -0.00027 2.07495 R7 2.07879 0.00039 0.00000 -0.00005 -0.00005 2.07874 R8 2.89761 0.00008 0.00000 -0.00018 -0.00018 2.89743 R9 2.07516 -0.00036 0.00000 -0.00021 -0.00021 2.07495 R10 2.07879 0.00038 0.00000 0.00006 0.00006 2.07885 R11 2.07130 0.00001 0.00000 0.00003 0.00003 2.07133 R12 2.07466 0.00016 0.00000 -0.00001 -0.00001 2.07466 R13 2.06965 -0.00034 0.00000 -0.00028 -0.00028 2.06938 A1 1.93471 -0.00006 0.00000 -0.00076 -0.00076 1.93396 A2 1.94483 0.00080 0.00000 0.00167 0.00167 1.94650 A3 1.95064 -0.00069 0.00000 -0.00086 -0.00086 1.94978 A4 1.87670 -0.00027 0.00000 -0.00051 -0.00051 1.87618 A5 1.87563 0.00024 0.00000 0.00043 0.00042 1.87605 A6 1.87793 -0.00001 0.00000 0.00002 0.00002 1.87795 A7 2.00602 0.00100 0.00000 0.00261 0.00251 2.00853 A8 1.93605 -0.00313 0.00000 -0.02221 -0.02217 1.91387 A9 1.86906 0.00254 0.00000 0.02043 0.02044 1.88950 A10 1.89617 0.00085 0.00000 0.00174 0.00165 1.89781 A11 1.90040 -0.00136 0.00000 -0.00124 -0.00138 1.89902 A12 1.84934 0.00006 0.00000 -0.00107 -0.00095 1.84839 A13 2.00565 0.00098 0.00000 0.00319 0.00310 2.00875 A14 1.89586 0.00085 0.00000 0.00208 0.00200 1.89786 A15 1.90091 -0.00135 0.00000 -0.00151 -0.00166 1.89925 A16 1.93601 -0.00312 0.00000 -0.02232 -0.02227 1.91373 A17 1.86927 0.00254 0.00000 0.01987 0.01988 1.88915 A18 1.84938 0.00005 0.00000 -0.00114 -0.00102 1.84837 A19 1.93492 -0.00006 0.00000 -0.00130 -0.00130 1.93362 A20 1.94450 0.00078 0.00000 0.00166 0.00166 1.94616 A21 1.95082 -0.00070 0.00000 -0.00077 -0.00077 1.95005 A22 1.87675 -0.00026 0.00000 -0.00030 -0.00030 1.87645 A23 1.87545 0.00024 0.00000 0.00052 0.00052 1.87597 A24 1.87799 0.00000 0.00000 0.00021 0.00021 1.87820 D1 -3.08433 0.00037 0.00000 0.01171 0.01172 -3.07261 D2 -0.92491 -0.00026 0.00000 -0.00203 -0.00197 -0.92687 D3 1.08545 -0.00038 0.00000 -0.00327 -0.00335 1.08210 D4 -0.99490 0.00051 0.00000 0.01166 0.01167 -0.98323 D5 1.16452 -0.00012 0.00000 -0.00208 -0.00202 1.16250 D6 -3.10831 -0.00024 0.00000 -0.00332 -0.00339 -3.11171 D7 1.10691 0.00057 0.00000 0.01226 0.01227 1.11918 D8 -3.01685 -0.00007 0.00000 -0.00148 -0.00142 -3.01827 D9 -1.00650 -0.00018 0.00000 -0.00272 -0.00280 -1.00930 D10 -0.81682 -0.00452 0.00000 0.00000 0.00000 -0.81682 D11 -2.99669 -0.00179 0.00000 0.02556 0.02558 -2.97111 D12 1.27978 -0.00159 0.00000 0.02661 0.02659 1.30638 D13 -2.99725 -0.00179 0.00000 0.02614 0.02615 -2.97110 D14 1.10606 0.00094 0.00000 0.05170 0.05173 1.15779 D15 -0.90065 0.00114 0.00000 0.05274 0.05275 -0.84790 D16 1.27939 -0.00159 0.00000 0.02714 0.02713 1.30651 D17 -0.90048 0.00114 0.00000 0.05270 0.05270 -0.84778 D18 -2.90720 0.00134 0.00000 0.05375 0.05372 -2.85348 D19 -3.07901 0.00038 0.00000 0.00970 0.00971 -3.06930 D20 -0.98959 0.00052 0.00000 0.00955 0.00956 -0.98003 D21 1.11220 0.00058 0.00000 0.01043 0.01045 1.12265 D22 -0.92030 -0.00026 0.00000 -0.00321 -0.00314 -0.92345 D23 1.16911 -0.00012 0.00000 -0.00336 -0.00329 1.16582 D24 -3.01228 -0.00006 0.00000 -0.00247 -0.00241 -3.01469 D25 1.09020 -0.00038 0.00000 -0.00489 -0.00497 1.08523 D26 -3.10357 -0.00024 0.00000 -0.00504 -0.00512 -3.10869 D27 -1.00178 -0.00018 0.00000 -0.00415 -0.00423 -1.00601 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.045369 0.001800 NO RMS Displacement 0.014760 0.001200 NO Predicted change in Energy=-1.847279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517310 -0.243750 0.962939 2 6 0 0.619221 0.160181 0.016479 3 6 0 2.037971 -0.160416 0.525220 4 6 0 2.314605 0.243973 1.978085 5 1 0 3.360768 0.051977 2.242874 6 1 0 2.123114 1.312523 2.141888 7 1 0 1.689146 -0.316305 2.680981 8 1 0 2.767966 0.322428 -0.137809 9 1 0 2.213237 -1.242225 0.429578 10 1 0 0.476780 -0.323070 -0.959133 11 1 0 0.545101 1.241880 -0.169226 12 1 0 -1.493623 -0.048895 0.504445 13 1 0 -0.475731 -1.312860 1.209162 14 1 0 -0.478436 0.314559 1.904223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533183 0.000000 3 C 2.593840 1.540926 0.000000 4 C 3.047644 2.594080 1.533256 0.000000 5 H 4.094530 3.533359 2.178357 1.096099 0.000000 6 H 3.283861 2.847271 2.188702 1.097861 1.769452 7 H 2.797388 2.910559 2.189358 1.095067 1.766887 8 H 3.510732 2.160378 1.098015 2.165341 2.468240 9 H 2.955895 2.162933 1.100080 2.148705 2.505958 10 H 2.165379 1.098015 2.160342 3.510895 4.325609 11 H 2.148863 1.100024 2.162718 2.955995 3.893851 12 H 1.096072 2.178516 3.533416 4.093897 5.157269 13 H 1.097885 2.188896 2.848615 3.286480 4.201198 14 H 1.095096 2.189123 2.908532 2.794909 3.863045 6 7 8 9 10 6 H 0.000000 7 H 1.769754 0.000000 8 H 2.567711 3.085030 0.000000 9 H 3.076827 2.490144 1.754363 0.000000 10 H 3.873230 3.836705 2.518089 2.405960 0.000000 11 H 2.799350 3.443901 2.405724 3.051561 1.754335 12 H 4.197079 3.865079 4.325681 3.894927 2.469761 13 H 3.810067 2.801083 3.874283 2.800587 2.566800 14 H 2.796512 2.387415 3.835242 3.441403 3.085095 11 12 13 14 11 H 0.000000 12 H 2.505261 0.000000 13 H 3.077134 1.769276 0.000000 14 H 2.491333 1.766942 1.769636 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5459083 4.9813986 4.0415163 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2011075279 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000889 0.003339 0.002266 Rot= 1.000000 -0.000249 -0.000002 0.000565 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455525699 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121405 -0.002541085 -0.001251444 2 6 0.000564090 0.004614065 0.001422830 3 6 -0.001284459 -0.004717533 0.000713809 4 6 0.000898701 0.002581442 -0.000872417 5 1 -0.000012552 -0.000002608 0.000017278 6 1 0.000001904 -0.000005629 0.000019270 7 1 -0.000009335 0.000005594 -0.000007957 8 1 -0.000023244 0.000023305 0.000040985 9 1 -0.000017631 0.000014109 -0.000082804 10 1 -0.000038893 -0.000014010 0.000030169 11 1 0.000035484 0.000026657 -0.000027696 12 1 0.000007056 0.000027214 -0.000004673 13 1 -0.000012928 0.000003355 -0.000004511 14 1 0.000013213 -0.000014876 0.000007162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717533 RMS 0.001237656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541998 RMS 0.000544499 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.0363D+00 3.8656D-01 Trust test= 1.00D+00 RLast= 1.29D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00305 0.01435 0.03385 0.04136 Eigenvalues --- 0.04201 0.04747 0.04834 0.04882 0.05053 Eigenvalues --- 0.07365 0.07549 0.10661 0.10897 0.12664 Eigenvalues --- 0.12787 0.13957 0.15082 0.16056 0.16221 Eigenvalues --- 0.21643 0.22489 0.28751 0.29046 0.31066 Eigenvalues --- 0.32915 0.33157 0.33324 0.33331 0.33533 Eigenvalues --- 0.33653 0.33905 0.34027 0.34414 0.34700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.39508812D-07 EMin= 2.60085007D-03 Quartic linear search produced a step of 0.02406. Iteration 1 RMS(Cart)= 0.00148816 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 -0.00002 0.00000 -0.00008 -0.00008 2.89722 R2 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R3 2.07470 0.00000 0.00000 -0.00002 -0.00002 2.07468 R4 2.06943 0.00000 -0.00001 -0.00001 -0.00001 2.06942 R5 2.91193 -0.00003 0.00006 -0.00008 -0.00003 2.91190 R6 2.07495 -0.00001 -0.00001 -0.00001 -0.00002 2.07493 R7 2.07874 0.00003 0.00000 0.00008 0.00008 2.07883 R8 2.89743 0.00004 0.00000 0.00009 0.00009 2.89752 R9 2.07495 -0.00003 -0.00001 -0.00005 -0.00006 2.07489 R10 2.07885 -0.00001 0.00000 -0.00006 -0.00006 2.07879 R11 2.07133 -0.00001 0.00000 -0.00002 -0.00002 2.07130 R12 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07465 R13 2.06938 0.00000 -0.00001 -0.00002 -0.00003 2.06935 A1 1.93396 -0.00002 -0.00002 -0.00024 -0.00026 1.93369 A2 1.94650 0.00002 0.00004 0.00004 0.00008 1.94657 A3 1.94978 0.00000 -0.00002 0.00018 0.00016 1.94994 A4 1.87618 0.00001 -0.00001 0.00009 0.00007 1.87626 A5 1.87605 0.00001 0.00001 -0.00003 -0.00002 1.87604 A6 1.87795 -0.00001 0.00000 -0.00003 -0.00003 1.87792 A7 2.00853 0.00003 0.00006 0.00026 0.00031 2.00885 A8 1.91387 -0.00104 -0.00053 -0.00010 -0.00063 1.91324 A9 1.88950 0.00102 0.00049 -0.00011 0.00038 1.88988 A10 1.89781 0.00007 0.00004 0.00022 0.00026 1.89807 A11 1.89902 -0.00007 -0.00003 -0.00028 -0.00032 1.89870 A12 1.84839 0.00000 -0.00002 -0.00001 -0.00003 1.84836 A13 2.00875 -0.00006 0.00007 -0.00039 -0.00032 2.00843 A14 1.89786 0.00007 0.00005 -0.00028 -0.00023 1.89763 A15 1.89925 -0.00005 -0.00004 0.00013 0.00008 1.89934 A16 1.91373 -0.00100 -0.00054 0.00004 -0.00050 1.91323 A17 1.88915 0.00107 0.00048 0.00050 0.00098 1.89013 A18 1.84837 -0.00002 -0.00002 0.00004 0.00002 1.84838 A19 1.93362 0.00003 -0.00003 0.00026 0.00023 1.93385 A20 1.94616 0.00002 0.00004 -0.00011 -0.00007 1.94609 A21 1.95005 -0.00002 -0.00002 0.00004 0.00002 1.95007 A22 1.87645 -0.00002 -0.00001 -0.00002 -0.00002 1.87643 A23 1.87597 -0.00001 0.00001 -0.00007 -0.00005 1.87592 A24 1.87820 -0.00001 0.00000 -0.00012 -0.00011 1.87809 D1 -3.07261 0.00045 0.00028 -0.00378 -0.00350 -3.07611 D2 -0.92687 -0.00025 -0.00005 -0.00338 -0.00342 -0.93030 D3 1.08210 -0.00024 -0.00008 -0.00351 -0.00359 1.07851 D4 -0.98323 0.00046 0.00028 -0.00381 -0.00353 -0.98676 D5 1.16250 -0.00025 -0.00005 -0.00341 -0.00346 1.15905 D6 -3.11171 -0.00024 -0.00008 -0.00354 -0.00362 -3.11533 D7 1.11918 0.00046 0.00030 -0.00370 -0.00340 1.11577 D8 -3.01827 -0.00025 -0.00003 -0.00330 -0.00333 -3.02160 D9 -1.00930 -0.00024 -0.00007 -0.00343 -0.00350 -1.01279 D10 -0.81682 -0.00254 0.00000 0.00000 0.00000 -0.81682 D11 -2.97111 -0.00124 0.00062 0.00045 0.00106 -2.97005 D12 1.30638 -0.00122 0.00064 0.00048 0.00112 1.30750 D13 -2.97110 -0.00126 0.00063 -0.00023 0.00040 -2.97070 D14 1.15779 0.00005 0.00124 0.00022 0.00146 1.15925 D15 -0.84790 0.00006 0.00127 0.00026 0.00152 -0.84638 D16 1.30651 -0.00125 0.00065 -0.00018 0.00047 1.30698 D17 -0.84778 0.00005 0.00127 0.00027 0.00154 -0.84625 D18 -2.85348 0.00007 0.00129 0.00030 0.00160 -2.85188 D19 -3.06930 0.00048 0.00023 -0.00056 -0.00033 -3.06963 D20 -0.98003 0.00049 0.00023 -0.00048 -0.00025 -0.98028 D21 1.12265 0.00048 0.00025 -0.00068 -0.00043 1.12222 D22 -0.92345 -0.00027 -0.00008 -0.00118 -0.00126 -0.92471 D23 1.16582 -0.00026 -0.00008 -0.00110 -0.00118 1.16464 D24 -3.01469 -0.00027 -0.00006 -0.00130 -0.00136 -3.01605 D25 1.08523 -0.00023 -0.00012 -0.00084 -0.00097 1.08426 D26 -3.10869 -0.00022 -0.00012 -0.00076 -0.00088 -3.10957 D27 -1.00601 -0.00023 -0.00010 -0.00096 -0.00107 -1.00708 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005709 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-3.604577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517307 -0.243978 0.963019 2 6 0 0.619350 0.159596 0.016625 3 6 0 2.038189 -0.160653 0.525295 4 6 0 2.314503 0.244438 1.978075 5 1 0 3.360527 0.052569 2.243453 6 1 0 2.122970 1.313072 2.141249 7 1 0 1.688760 -0.315348 2.681088 8 1 0 2.767811 0.323044 -0.137470 9 1 0 2.214080 -1.242266 0.428953 10 1 0 0.476445 -0.324231 -0.958621 11 1 0 0.545552 1.241237 -0.169800 12 1 0 -1.493413 -0.045874 0.505472 13 1 0 -0.477953 -1.313715 1.206830 14 1 0 -0.476704 0.312108 1.905536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533141 0.000000 3 C 2.594052 1.540912 0.000000 4 C 3.047628 2.593844 1.533302 0.000000 5 H 4.094514 3.533308 2.178556 1.096086 0.000000 6 H 3.283853 2.847000 2.188689 1.097856 1.769424 7 H 2.797068 2.910081 2.189400 1.095054 1.766831 8 H 3.510639 2.160173 1.097984 2.164994 2.468454 9 H 2.956734 2.162959 1.100048 2.149454 2.506661 10 H 2.164874 1.098005 2.160512 3.510844 4.325874 11 H 2.149142 1.100067 2.162503 2.955700 3.893688 12 H 1.096074 2.178292 3.533523 4.093051 5.156646 13 H 1.097874 2.188905 2.850441 3.289448 4.204194 14 H 1.095089 2.189196 2.907448 2.792969 3.860814 6 7 8 9 10 6 H 0.000000 7 H 1.769665 0.000000 8 H 2.566815 3.084829 0.000000 9 H 3.077338 2.491436 1.754323 0.000000 10 H 3.873113 3.836310 2.518653 2.405727 0.000000 11 H 2.798992 3.443464 2.404695 3.051275 1.754339 12 H 4.195322 3.864214 4.325217 3.896500 2.470099 13 H 3.812866 2.804429 3.875707 2.803077 2.564981 14 H 2.795673 2.384201 3.834171 3.440449 3.084934 11 12 13 14 11 H 0.000000 12 H 2.504002 0.000000 13 H 3.077410 1.769317 0.000000 14 H 2.493052 1.766926 1.769602 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5458292 4.9814220 4.0415110 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2015264483 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000098 -0.000527 0.000045 Rot= 1.000000 0.000073 0.000009 -0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455526066 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136611 -0.002494835 -0.001229320 2 6 0.000544510 0.004620172 0.001374019 3 6 -0.001281910 -0.004620938 0.000706903 4 6 0.000884372 0.002498829 -0.000867268 5 1 -0.000001086 -0.000005421 0.000001517 6 1 -0.000001915 -0.000005157 0.000002748 7 1 -0.000003955 -0.000008147 0.000001713 8 1 -0.000005410 0.000001955 0.000001780 9 1 -0.000001852 0.000004890 -0.000000829 10 1 0.000002341 0.000003169 0.000000986 11 1 -0.000003799 -0.000000470 0.000004976 12 1 0.000000349 0.000005243 0.000000659 13 1 0.000000360 0.000000974 -0.000000803 14 1 0.000004604 -0.000000263 0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004620938 RMS 0.001220454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490532 RMS 0.000533013 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.67D-07 DEPred=-3.60D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.15D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00310 0.01411 0.03370 0.04133 Eigenvalues --- 0.04197 0.04748 0.04833 0.04882 0.05039 Eigenvalues --- 0.07366 0.07528 0.10777 0.11086 0.12659 Eigenvalues --- 0.12789 0.13876 0.15109 0.16056 0.16205 Eigenvalues --- 0.21525 0.22488 0.28830 0.29127 0.31111 Eigenvalues --- 0.32933 0.33170 0.33322 0.33330 0.33532 Eigenvalues --- 0.33653 0.33910 0.34023 0.34414 0.34687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.76474375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01666 -0.01666 Iteration 1 RMS(Cart)= 0.00013178 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 0.00000 0.00000 -0.00001 -0.00001 2.89721 R2 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R3 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R4 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 R5 2.91190 0.00001 0.00000 0.00004 0.00004 2.91194 R6 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R7 2.07883 0.00000 0.00000 -0.00001 -0.00001 2.07881 R8 2.89752 0.00000 0.00000 0.00000 0.00000 2.89752 R9 2.07489 0.00000 0.00000 -0.00001 -0.00001 2.07488 R10 2.07879 -0.00001 0.00000 -0.00002 -0.00002 2.07877 R11 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R12 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R13 2.06935 0.00001 0.00000 0.00002 0.00002 2.06937 A1 1.93369 0.00000 0.00000 0.00001 0.00001 1.93370 A2 1.94657 0.00000 0.00000 0.00001 0.00001 1.94658 A3 1.94994 0.00000 0.00000 -0.00004 -0.00004 1.94991 A4 1.87626 0.00000 0.00000 0.00003 0.00003 1.87629 A5 1.87604 0.00000 0.00000 0.00002 0.00002 1.87605 A6 1.87792 0.00000 0.00000 -0.00002 -0.00002 1.87790 A7 2.00885 0.00002 0.00001 0.00004 0.00005 2.00890 A8 1.91324 -0.00098 -0.00001 0.00001 0.00000 1.91324 A9 1.88988 0.00097 0.00001 -0.00004 -0.00004 1.88984 A10 1.89807 0.00003 0.00000 -0.00005 -0.00004 1.89803 A11 1.89870 -0.00003 -0.00001 0.00002 0.00002 1.89872 A12 1.84836 0.00000 0.00000 0.00001 0.00001 1.84837 A13 2.00843 0.00001 -0.00001 -0.00003 -0.00004 2.00839 A14 1.89763 0.00003 0.00000 -0.00005 -0.00006 1.89758 A15 1.89934 -0.00003 0.00000 0.00004 0.00004 1.89938 A16 1.91323 -0.00098 -0.00001 0.00001 0.00000 1.91324 A17 1.89013 0.00098 0.00002 0.00000 0.00002 1.89015 A18 1.84838 0.00000 0.00000 0.00004 0.00004 1.84842 A19 1.93385 0.00000 0.00000 0.00004 0.00005 1.93390 A20 1.94609 0.00000 0.00000 -0.00001 -0.00002 1.94608 A21 1.95007 0.00000 0.00000 -0.00003 -0.00003 1.95004 A22 1.87643 0.00000 0.00000 0.00002 0.00002 1.87645 A23 1.87592 0.00000 0.00000 0.00000 0.00000 1.87591 A24 1.87809 0.00000 0.00000 -0.00002 -0.00002 1.87806 D1 -3.07611 0.00048 -0.00006 -0.00010 -0.00016 -3.07627 D2 -0.93030 -0.00024 -0.00006 -0.00013 -0.00019 -0.93048 D3 1.07851 -0.00024 -0.00006 -0.00013 -0.00019 1.07832 D4 -0.98676 0.00048 -0.00006 -0.00006 -0.00012 -0.98688 D5 1.15905 -0.00024 -0.00006 -0.00008 -0.00014 1.15891 D6 -3.11533 -0.00023 -0.00006 -0.00008 -0.00014 -3.11547 D7 1.11577 0.00048 -0.00006 -0.00011 -0.00017 1.11561 D8 -3.02160 -0.00025 -0.00006 -0.00013 -0.00019 -3.02179 D9 -1.01279 -0.00024 -0.00006 -0.00014 -0.00020 -1.01299 D10 -0.81682 -0.00249 0.00000 0.00000 0.00000 -0.81682 D11 -2.97005 -0.00123 0.00002 0.00005 0.00006 -2.96998 D12 1.30750 -0.00123 0.00002 0.00001 0.00003 1.30753 D13 -2.97070 -0.00123 0.00001 0.00000 0.00000 -2.97070 D14 1.15925 0.00003 0.00002 0.00004 0.00007 1.15932 D15 -0.84638 0.00003 0.00003 0.00001 0.00003 -0.84635 D16 1.30698 -0.00123 0.00001 -0.00001 0.00000 1.30698 D17 -0.84625 0.00003 0.00003 0.00004 0.00006 -0.84618 D18 -2.85188 0.00003 0.00003 0.00000 0.00003 -2.85185 D19 -3.06963 0.00048 -0.00001 0.00026 0.00025 -3.06938 D20 -0.98028 0.00048 0.00000 0.00031 0.00030 -0.97998 D21 1.12222 0.00048 -0.00001 0.00025 0.00024 1.12246 D22 -0.92471 -0.00025 -0.00002 0.00017 0.00015 -0.92455 D23 1.16464 -0.00024 -0.00002 0.00022 0.00020 1.16485 D24 -3.01605 -0.00025 -0.00002 0.00017 0.00014 -3.01590 D25 1.08426 -0.00023 -0.00002 0.00022 0.00021 1.08447 D26 -3.10957 -0.00023 -0.00001 0.00027 0.00026 -3.10931 D27 -1.00708 -0.00023 -0.00002 0.00022 0.00020 -1.00688 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.742618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,10) 1.098 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.098 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.7925 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.5305 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7236 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.5016 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4889 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5971 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0985 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.6208 -DE/DX = -0.001 ! ! A9 A(1,2,11) 108.2823 -DE/DX = 0.001 ! ! A10 A(3,2,10) 108.7515 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7877 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.903 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0746 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.7264 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.824 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.6202 -DE/DX = -0.001 ! ! A17 A(4,3,9) 108.2965 -DE/DX = 0.001 ! ! A18 A(8,3,9) 105.9044 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8014 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5029 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7307 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5115 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4821 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6064 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.248 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -53.3022 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 61.7941 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -56.5373 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 66.4085 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) -178.4952 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 63.9292 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -173.1251 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -58.0288 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -46.8002 -DE/DX = -0.0025 ! ! D11 D(1,2,3,8) -170.1712 -DE/DX = -0.0012 ! ! D12 D(1,2,3,9) 74.9144 -DE/DX = -0.0012 ! ! D13 D(10,2,3,4) -170.2086 -DE/DX = -0.0012 ! ! D14 D(10,2,3,8) 66.4204 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -48.494 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 74.8847 -DE/DX = -0.0012 ! ! D17 D(11,2,3,8) -48.4863 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -163.4007 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -175.8766 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -56.1658 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 64.2984 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -52.9818 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 66.7291 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -172.8068 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 62.1238 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) -178.1654 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -57.7013 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00890201 RMS(Int)= 0.00637549 Iteration 2 RMS(Cart)= 0.00004368 RMS(Int)= 0.00637541 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637541 Iteration 1 RMS(Cart)= 0.00586628 RMS(Int)= 0.00420076 Iteration 2 RMS(Cart)= 0.00386655 RMS(Int)= 0.00464836 Iteration 3 RMS(Cart)= 0.00254830 RMS(Int)= 0.00534356 Iteration 4 RMS(Cart)= 0.00167942 RMS(Int)= 0.00591733 Iteration 5 RMS(Cart)= 0.00110678 RMS(Int)= 0.00633173 Iteration 6 RMS(Cart)= 0.00072939 RMS(Int)= 0.00661750 Iteration 7 RMS(Cart)= 0.00048068 RMS(Int)= 0.00681060 Iteration 8 RMS(Cart)= 0.00031677 RMS(Int)= 0.00693974 Iteration 9 RMS(Cart)= 0.00020876 RMS(Int)= 0.00702562 Iteration 10 RMS(Cart)= 0.00013757 RMS(Int)= 0.00708255 Iteration 11 RMS(Cart)= 0.00009066 RMS(Int)= 0.00712019 Iteration 12 RMS(Cart)= 0.00005975 RMS(Int)= 0.00714506 Iteration 13 RMS(Cart)= 0.00003937 RMS(Int)= 0.00716148 Iteration 14 RMS(Cart)= 0.00002595 RMS(Int)= 0.00717230 Iteration 15 RMS(Cart)= 0.00001710 RMS(Int)= 0.00717944 Iteration 16 RMS(Cart)= 0.00001127 RMS(Int)= 0.00718415 Iteration 17 RMS(Cart)= 0.00000743 RMS(Int)= 0.00718725 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00718930 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00719065 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00719154 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00719212 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507268 -0.229841 0.972304 2 6 0 0.620853 0.146886 0.004813 3 6 0 2.044599 -0.148037 0.515205 4 6 0 2.300831 0.230337 1.978867 5 1 0 3.347065 0.048614 2.250499 6 1 0 2.091490 1.292308 2.162576 7 1 0 1.676931 -0.353547 2.663756 8 1 0 2.765686 0.343562 -0.151077 9 1 0 2.238110 -1.227231 0.425715 10 1 0 0.486720 -0.344852 -0.967724 11 1 0 0.529128 1.226124 -0.187536 12 1 0 -1.487426 -0.041381 0.519359 13 1 0 -0.467603 -1.293087 1.243106 14 1 0 -0.456308 0.350145 1.899842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533172 0.000000 3 C 2.593772 1.540952 0.000000 4 C 3.018336 2.593489 1.533339 0.000000 5 H 4.070283 3.533412 2.178609 1.096090 0.000000 6 H 3.238398 2.851439 2.188749 1.097887 1.769456 7 H 2.765328 2.904430 2.189449 1.095101 1.766879 8 H 3.507564 2.159466 1.097983 2.183018 2.488486 9 H 2.971640 2.163533 1.100052 2.130896 2.487448 10 H 2.182876 1.098010 2.159815 3.507740 4.323581 11 H 2.130534 1.100075 2.163057 2.970493 3.907853 12 H 1.096077 2.178311 3.533637 4.068769 5.135878 13 H 1.097907 2.188979 2.855195 3.244441 4.167337 14 H 1.095130 2.189230 2.901714 2.760872 3.831387 6 7 8 9 10 6 H 0.000000 7 H 1.769712 0.000000 8 H 2.589913 3.097520 0.000000 9 H 3.063700 2.467199 1.754541 0.000000 10 H 3.879994 3.821561 2.516846 2.405750 0.000000 11 H 2.822832 3.455818 2.404670 3.052154 1.754553 12 H 4.157826 3.835237 4.322803 3.910834 2.490133 13 H 3.752152 2.738614 3.882850 2.827251 2.587983 14 H 2.729097 2.372647 3.819366 3.452688 3.097622 11 12 13 14 11 H 0.000000 12 H 2.484503 0.000000 13 H 3.063761 1.769354 0.000000 14 H 2.468921 1.766984 1.769645 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4139824 5.0528459 4.0567610 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3312408522 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.14D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001196 0.003138 -0.003292 Rot= 1.000000 -0.000205 0.000001 0.000589 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454839288 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566241 -0.005255790 -0.002433233 2 6 0.000521990 0.008171252 0.002951211 3 6 -0.002272012 -0.008156854 0.002000224 4 6 0.001970305 0.005252937 -0.001556910 5 1 0.000031867 0.000041379 -0.000035939 6 1 0.000134729 0.000094504 0.000446674 7 1 0.000054335 -0.000072293 -0.000507537 8 1 0.000572361 0.000675482 0.001703830 9 1 -0.000262105 -0.000259033 -0.001971305 10 1 -0.001523442 -0.000664511 0.000950717 11 1 0.001460085 0.000263998 -0.001352768 12 1 -0.000001660 -0.000046462 -0.000048012 13 1 -0.000395010 -0.000100163 0.000269416 14 1 0.000274799 0.000055554 -0.000416368 ------------------------------------------------------------------- Cartesian Forces: Max 0.008171252 RMS 0.002368497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004967676 RMS 0.001222134 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00310 0.01411 0.03367 0.04123 Eigenvalues --- 0.04199 0.04748 0.04833 0.04882 0.05039 Eigenvalues --- 0.07365 0.07516 0.10775 0.11084 0.12659 Eigenvalues --- 0.12789 0.13865 0.15110 0.16056 0.16200 Eigenvalues --- 0.21503 0.22481 0.28835 0.29129 0.31083 Eigenvalues --- 0.32934 0.33172 0.33322 0.33331 0.33533 Eigenvalues --- 0.33654 0.33909 0.34021 0.34410 0.34689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68660643D-04 EMin= 2.53042282D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01449669 RMS(Int)= 0.00017895 Iteration 2 RMS(Cart)= 0.00019343 RMS(Int)= 0.00005327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005327 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89728 0.00016 0.00000 0.00002 0.00002 2.89729 R2 2.07129 0.00001 0.00000 -0.00004 -0.00004 2.07125 R3 2.07474 0.00015 0.00000 -0.00002 -0.00002 2.07472 R4 2.06950 -0.00031 0.00000 -0.00018 -0.00018 2.06932 R5 2.91198 0.00070 0.00000 0.00296 0.00296 2.91494 R6 2.07494 -0.00036 0.00000 -0.00030 -0.00030 2.07463 R7 2.07884 0.00037 0.00000 -0.00013 -0.00013 2.07871 R8 2.89759 0.00010 0.00000 -0.00005 -0.00005 2.89754 R9 2.07489 -0.00036 0.00000 -0.00041 -0.00041 2.07447 R10 2.07880 0.00037 0.00000 -0.00021 -0.00021 2.07858 R11 2.07131 0.00001 0.00000 -0.00004 -0.00004 2.07127 R12 2.07471 0.00014 0.00000 -0.00009 -0.00009 2.07462 R13 2.06944 -0.00031 0.00000 0.00000 0.00000 2.06944 A1 1.93368 -0.00007 0.00000 -0.00100 -0.00100 1.93268 A2 1.94660 0.00081 0.00000 0.00197 0.00197 1.94858 A3 1.94991 -0.00069 0.00000 -0.00120 -0.00120 1.94871 A4 1.87627 -0.00028 0.00000 -0.00013 -0.00013 1.87614 A5 1.87607 0.00024 0.00000 0.00066 0.00066 1.87673 A6 1.87790 -0.00002 0.00000 -0.00028 -0.00028 1.87762 A7 2.00844 0.00105 0.00000 0.00384 0.00375 2.01218 A8 1.93799 -0.00332 0.00000 -0.02255 -0.02250 1.91549 A9 1.86507 0.00271 0.00000 0.01990 0.01989 1.88497 A10 1.89708 0.00086 0.00000 0.00144 0.00137 1.89845 A11 1.89939 -0.00138 0.00000 -0.00129 -0.00144 1.89795 A12 1.84866 0.00005 0.00000 -0.00110 -0.00098 1.84769 A13 2.00792 0.00105 0.00000 0.00301 0.00290 2.01083 A14 1.89664 0.00086 0.00000 0.00151 0.00142 1.89806 A15 1.90006 -0.00137 0.00000 -0.00115 -0.00130 1.89876 A16 1.93801 -0.00332 0.00000 -0.02251 -0.02246 1.91555 A17 1.86538 0.00271 0.00000 0.02042 0.02043 1.88581 A18 1.84871 0.00005 0.00000 -0.00096 -0.00083 1.84788 A19 1.93387 -0.00006 0.00000 -0.00064 -0.00064 1.93323 A20 1.94610 0.00079 0.00000 0.00156 0.00156 1.94766 A21 1.95004 -0.00071 0.00000 -0.00114 -0.00114 1.94890 A22 1.87644 -0.00027 0.00000 -0.00011 -0.00011 1.87633 A23 1.87593 0.00025 0.00000 0.00048 0.00048 1.87641 A24 1.87806 0.00000 0.00000 -0.00013 -0.00013 1.87793 D1 -3.08833 0.00045 0.00000 0.00536 0.00538 -3.08294 D2 -0.92420 -0.00031 0.00000 -0.00826 -0.00820 -0.93240 D3 1.08409 -0.00043 0.00000 -0.00990 -0.00999 1.07411 D4 -0.99895 0.00059 0.00000 0.00583 0.00585 -0.99311 D5 1.16517 -0.00017 0.00000 -0.00780 -0.00774 1.15744 D6 -3.10972 -0.00029 0.00000 -0.00944 -0.00952 -3.11924 D7 1.10355 0.00065 0.00000 0.00600 0.00602 1.10957 D8 -3.01551 -0.00011 0.00000 -0.00762 -0.00756 -3.02307 D9 -1.00722 -0.00023 0.00000 -0.00926 -0.00934 -1.01656 D10 -0.75399 -0.00497 0.00000 0.00000 0.00000 -0.75399 D11 -2.93882 -0.00202 0.00000 0.02649 0.02651 -2.91232 D12 1.33849 -0.00180 0.00000 0.02744 0.02742 1.36592 D13 -2.93954 -0.00202 0.00000 0.02599 0.02600 -2.91353 D14 1.15882 0.00093 0.00000 0.05248 0.05251 1.21132 D15 -0.84706 0.00114 0.00000 0.05343 0.05343 -0.79363 D16 1.33795 -0.00180 0.00000 0.02721 0.02720 1.36514 D17 -0.84689 0.00115 0.00000 0.05370 0.05370 -0.79319 D18 -2.85276 0.00137 0.00000 0.05464 0.05462 -2.79814 D19 -3.08142 0.00045 0.00000 0.00848 0.00849 -3.07293 D20 -0.99204 0.00059 0.00000 0.00894 0.00895 -0.98309 D21 1.11041 0.00065 0.00000 0.00906 0.00908 1.11949 D22 -0.91828 -0.00031 0.00000 -0.00565 -0.00559 -0.92387 D23 1.17110 -0.00017 0.00000 -0.00519 -0.00513 1.16597 D24 -3.00964 -0.00011 0.00000 -0.00507 -0.00500 -3.01464 D25 1.09025 -0.00043 0.00000 -0.00681 -0.00689 1.08335 D26 -3.10356 -0.00029 0.00000 -0.00635 -0.00643 -3.10999 D27 -1.00111 -0.00023 0.00000 -0.00622 -0.00630 -1.00741 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.045142 0.001800 NO RMS Displacement 0.014463 0.001200 NO Predicted change in Energy=-1.874648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512808 -0.226348 0.971579 2 6 0 0.619408 0.147510 0.007750 3 6 0 2.044386 -0.149293 0.518347 4 6 0 2.305464 0.227068 1.981644 5 1 0 3.354241 0.050981 2.247020 6 1 0 2.090436 1.286904 2.170764 7 1 0 1.688514 -0.363390 2.667195 8 1 0 2.765845 0.363462 -0.131010 9 1 0 2.245750 -1.224347 0.401827 10 1 0 0.474049 -0.365294 -0.952029 11 1 0 0.538905 1.222634 -0.210528 12 1 0 -1.490531 -0.040141 0.512532 13 1 0 -0.474979 -1.288108 1.248365 14 1 0 -0.465869 0.358361 1.896248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533182 0.000000 3 C 2.598192 1.542519 0.000000 4 C 3.027949 2.597185 1.533312 0.000000 5 H 4.081389 3.535952 2.178105 1.096068 0.000000 6 H 3.241120 2.853203 2.189809 1.097841 1.769329 7 H 2.782034 2.911469 2.188614 1.095102 1.767172 8 H 3.509009 2.161731 1.097764 2.166532 2.469592 9 H 2.988355 2.163857 1.099939 2.146157 2.501989 10 H 2.166439 1.097849 2.162087 3.508762 4.324662 11 H 2.145466 1.100008 2.163312 2.986218 3.916431 12 H 1.096056 2.177581 3.536607 4.079126 5.146705 13 H 1.097897 2.190390 2.859551 3.250281 4.177727 14 H 1.095035 2.188311 2.908213 2.775755 3.848475 6 7 8 9 10 6 H 0.000000 7 H 1.769591 0.000000 8 H 2.570425 3.085273 0.000000 9 H 3.075653 2.486695 1.753725 0.000000 10 H 3.885138 3.817553 2.541158 2.389524 0.000000 11 H 2.842873 3.481144 2.388255 3.045655 1.753723 12 H 4.163424 3.854009 4.323630 3.921020 2.471890 13 H 3.750048 2.747524 3.890155 2.850098 2.567873 14 H 2.733540 2.399301 3.814941 3.477231 3.085418 11 12 13 14 11 H 0.000000 12 H 2.497204 0.000000 13 H 3.075737 1.769242 0.000000 14 H 2.488985 1.767316 1.769377 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4447839 5.0261101 4.0418792 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2260612703 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.15D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000696 0.002473 0.002241 Rot= 1.000000 -0.000133 0.000005 0.000512 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.455028494 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037676 -0.003040239 -0.001234996 2 6 0.000639880 0.005496079 0.001459015 3 6 -0.001538704 -0.005465003 0.000853969 4 6 0.000843459 0.002960437 -0.000900076 5 1 0.000009138 -0.000010030 -0.000010434 6 1 0.000047166 0.000008409 0.000011061 7 1 0.000042708 0.000039075 -0.000030501 8 1 0.000052198 0.000022186 0.000026942 9 1 0.000015317 -0.000030122 -0.000076465 10 1 -0.000071304 0.000003394 0.000013980 11 1 0.000072156 0.000019226 -0.000071884 12 1 -0.000003725 -0.000002490 0.000000333 13 1 -0.000024450 0.000002788 -0.000027829 14 1 -0.000046164 -0.000003710 -0.000013115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496079 RMS 0.001437601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959375 RMS 0.000634290 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9382D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00309 0.01415 0.03367 0.04132 Eigenvalues --- 0.04194 0.04749 0.04837 0.04882 0.05029 Eigenvalues --- 0.07361 0.07531 0.10746 0.10933 0.12658 Eigenvalues --- 0.12790 0.13875 0.15096 0.16051 0.16226 Eigenvalues --- 0.21523 0.22530 0.28842 0.29139 0.31173 Eigenvalues --- 0.32926 0.33168 0.33323 0.33331 0.33534 Eigenvalues --- 0.33654 0.33907 0.34019 0.34413 0.34684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.43285730D-07 EMin= 2.53217087D-03 Quartic linear search produced a step of 0.02994. Iteration 1 RMS(Cart)= 0.00155062 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00003 0.00000 0.00007 0.00007 2.89737 R2 2.07125 0.00000 0.00000 0.00004 0.00004 2.07129 R3 2.07472 -0.00001 0.00000 -0.00004 -0.00004 2.07468 R4 2.06932 -0.00001 -0.00001 -0.00005 -0.00005 2.06926 R5 2.91494 -0.00006 0.00009 -0.00026 -0.00017 2.91477 R6 2.07463 0.00000 -0.00001 0.00002 0.00001 2.07464 R7 2.07871 0.00003 0.00000 0.00005 0.00004 2.07876 R8 2.89754 0.00001 0.00000 -0.00002 -0.00002 2.89752 R9 2.07447 0.00003 -0.00001 0.00013 0.00012 2.07459 R10 2.07858 0.00004 -0.00001 0.00012 0.00011 2.07870 R11 2.07127 0.00001 0.00000 0.00004 0.00004 2.07131 R12 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 R13 2.06944 -0.00007 0.00000 -0.00021 -0.00021 2.06924 A1 1.93268 -0.00001 -0.00003 -0.00009 -0.00012 1.93256 A2 1.94858 0.00000 0.00006 -0.00025 -0.00020 1.94838 A3 1.94871 0.00005 -0.00004 0.00062 0.00058 1.94929 A4 1.87614 -0.00001 0.00000 -0.00028 -0.00029 1.87585 A5 1.87673 -0.00003 0.00002 -0.00029 -0.00027 1.87646 A6 1.87762 0.00000 -0.00001 0.00027 0.00026 1.87787 A7 2.01218 -0.00011 0.00011 -0.00061 -0.00050 2.01168 A8 1.91549 -0.00117 -0.00067 -0.00009 -0.00076 1.91473 A9 1.88497 0.00126 0.00060 0.00050 0.00110 1.88606 A10 1.89845 0.00014 0.00004 0.00037 0.00041 1.89886 A11 1.89795 -0.00006 -0.00004 0.00006 0.00001 1.89797 A12 1.84769 -0.00004 -0.00003 -0.00021 -0.00023 1.84745 A13 2.01083 0.00003 0.00009 0.00026 0.00035 2.01117 A14 1.89806 0.00009 0.00004 0.00032 0.00036 1.89841 A15 1.89876 -0.00008 -0.00004 -0.00015 -0.00020 1.89856 A16 1.91555 -0.00120 -0.00067 -0.00012 -0.00079 1.91476 A17 1.88581 0.00119 0.00061 -0.00006 0.00055 1.88636 A18 1.84788 -0.00002 -0.00002 -0.00031 -0.00033 1.84755 A19 1.93323 -0.00004 -0.00002 -0.00043 -0.00045 1.93278 A20 1.94766 0.00003 0.00005 0.00009 0.00014 1.94780 A21 1.94890 0.00003 -0.00003 0.00044 0.00040 1.94930 A22 1.87633 -0.00001 0.00000 -0.00026 -0.00026 1.87607 A23 1.87641 0.00000 0.00001 -0.00008 -0.00006 1.87634 A24 1.87793 -0.00001 0.00000 0.00022 0.00022 1.87815 D1 -3.08294 0.00055 0.00016 0.00071 0.00087 -3.08208 D2 -0.93240 -0.00028 -0.00025 0.00068 0.00043 -0.93197 D3 1.07411 -0.00026 -0.00030 0.00066 0.00036 1.07446 D4 -0.99311 0.00053 0.00018 0.00012 0.00030 -0.99281 D5 1.15744 -0.00030 -0.00023 0.00009 -0.00014 1.15730 D6 -3.11924 -0.00028 -0.00029 0.00008 -0.00021 -3.11945 D7 1.10957 0.00056 0.00018 0.00072 0.00090 1.11047 D8 -3.02307 -0.00027 -0.00023 0.00069 0.00047 -3.02261 D9 -1.01656 -0.00025 -0.00028 0.00067 0.00039 -1.01617 D10 -0.75399 -0.00296 0.00000 0.00000 0.00000 -0.75399 D11 -2.91232 -0.00146 0.00079 -0.00028 0.00051 -2.91181 D12 1.36592 -0.00145 0.00082 -0.00001 0.00081 1.36673 D13 -2.91353 -0.00144 0.00078 0.00027 0.00105 -2.91249 D14 1.21132 0.00006 0.00157 -0.00002 0.00155 1.21288 D15 -0.79363 0.00007 0.00160 0.00026 0.00186 -0.79178 D16 1.36514 -0.00143 0.00081 0.00028 0.00110 1.36624 D17 -0.79319 0.00006 0.00161 0.00000 0.00160 -0.79158 D18 -2.79814 0.00008 0.00164 0.00027 0.00191 -2.79624 D19 -3.07293 0.00054 0.00025 -0.00352 -0.00327 -3.07620 D20 -0.98309 0.00052 0.00027 -0.00408 -0.00381 -0.98690 D21 1.11949 0.00055 0.00027 -0.00343 -0.00315 1.11633 D22 -0.92387 -0.00028 -0.00017 -0.00300 -0.00317 -0.92704 D23 1.16597 -0.00030 -0.00015 -0.00356 -0.00371 1.16226 D24 -3.01464 -0.00027 -0.00015 -0.00291 -0.00305 -3.01769 D25 1.08335 -0.00028 -0.00021 -0.00346 -0.00367 1.07969 D26 -3.10999 -0.00030 -0.00019 -0.00401 -0.00421 -3.11420 D27 -1.00741 -0.00027 -0.00019 -0.00336 -0.00355 -1.01096 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006629 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-5.162192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512596 -0.226740 0.971762 2 6 0 0.619222 0.147796 0.007667 3 6 0 2.044089 -0.148796 0.518420 4 6 0 2.305340 0.227160 1.981781 5 1 0 3.353517 0.047818 2.247440 6 1 0 2.093943 1.287795 2.170500 7 1 0 1.686489 -0.361068 2.667362 8 1 0 2.765867 0.364548 -0.130225 9 1 0 2.245813 -1.223731 0.400864 10 1 0 0.473344 -0.365569 -0.951739 11 1 0 0.538862 1.222773 -0.211498 12 1 0 -1.490493 -0.041618 0.512594 13 1 0 -0.473903 -1.288481 1.248419 14 1 0 -0.466685 0.358112 1.896359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533222 0.000000 3 C 2.597737 1.542428 0.000000 4 C 3.027693 2.597387 1.533303 0.000000 5 H 4.080389 3.535952 2.177790 1.096090 0.000000 6 H 3.244201 2.855215 2.189897 1.097839 1.769178 7 H 2.780122 2.910667 2.188810 1.094993 1.767061 8 H 3.508892 2.161963 1.097828 2.165994 2.469604 9 H 2.988100 2.163675 1.099999 2.146608 2.500738 10 H 2.165920 1.097854 2.162313 3.508999 4.324469 11 H 2.146336 1.100030 2.163259 2.986999 3.917803 12 H 1.096079 2.177551 3.536212 4.079106 5.146079 13 H 1.097875 2.190269 2.858682 3.249488 4.175270 14 H 1.095006 2.188741 2.908549 2.776431 3.848829 6 7 8 9 10 6 H 0.000000 7 H 1.769645 0.000000 8 H 2.568502 3.085138 0.000000 9 H 3.076108 2.488784 1.753608 0.000000 10 H 3.886944 3.817019 2.542364 2.389063 0.000000 11 H 2.845421 3.480436 2.388034 3.045333 1.753591 12 H 4.167035 3.852050 4.323748 3.920442 2.471007 13 H 3.752501 2.746049 3.889637 2.849455 2.567049 14 H 2.737934 2.397462 3.815296 3.477985 3.085293 11 12 13 14 11 H 0.000000 12 H 2.498255 0.000000 13 H 3.076272 1.769057 0.000000 14 H 2.490346 1.767137 1.769504 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4440419 5.0264802 4.0420538 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2265944023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.15D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000140 0.000058 0.000123 Rot= 1.000000 -0.000044 -0.000009 -0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.455029016 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133222 -0.002954549 -0.001311919 2 6 0.000605368 0.005466116 0.001473668 3 6 -0.001411165 -0.005460307 0.000763041 4 6 0.000934783 0.002943222 -0.000926390 5 1 0.000002264 -0.000002358 -0.000001443 6 1 0.000000285 -0.000000787 0.000003257 7 1 0.000002780 0.000000183 0.000000692 8 1 0.000003445 -0.000000729 0.000001240 9 1 0.000005940 -0.000001048 0.000002098 10 1 -0.000002986 0.000005299 0.000002287 11 1 -0.000000933 0.000002568 0.000000318 12 1 -0.000000676 0.000001668 -0.000002158 13 1 -0.000000542 0.000001369 -0.000004301 14 1 -0.000005341 -0.000000648 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.005466116 RMS 0.001428187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894305 RMS 0.000619434 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.22D-07 DEPred=-5.16D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.16D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00319 0.01394 0.03367 0.04131 Eigenvalues --- 0.04193 0.04747 0.04834 0.04883 0.04968 Eigenvalues --- 0.07322 0.07517 0.10671 0.11033 0.12658 Eigenvalues --- 0.12772 0.13832 0.15110 0.16088 0.16217 Eigenvalues --- 0.21496 0.22467 0.28858 0.29155 0.31135 Eigenvalues --- 0.32915 0.33154 0.33297 0.33329 0.33533 Eigenvalues --- 0.33653 0.33899 0.34016 0.34414 0.34685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.77862515D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00925 -0.00925 Iteration 1 RMS(Cart)= 0.00009612 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89737 0.00000 0.00000 0.00000 0.00000 2.89737 R2 2.07129 0.00000 0.00000 0.00001 0.00001 2.07130 R3 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R4 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R5 2.91477 0.00000 0.00000 0.00001 0.00001 2.91477 R6 2.07464 0.00000 0.00000 -0.00001 -0.00001 2.07463 R7 2.07876 0.00000 0.00000 0.00000 0.00000 2.07875 R8 2.89752 0.00000 0.00000 0.00000 0.00000 2.89752 R9 2.07459 0.00000 0.00000 0.00000 0.00000 2.07460 R10 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 R11 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 R12 2.07462 0.00000 0.00000 0.00001 0.00001 2.07462 R13 2.06924 0.00000 0.00000 -0.00001 -0.00001 2.06923 A1 1.93256 0.00000 0.00000 -0.00001 -0.00001 1.93255 A2 1.94838 0.00000 0.00000 -0.00002 -0.00002 1.94836 A3 1.94929 0.00001 0.00001 0.00005 0.00005 1.94935 A4 1.87585 0.00000 0.00000 -0.00001 -0.00002 1.87583 A5 1.87646 0.00000 0.00000 -0.00002 -0.00002 1.87644 A6 1.87787 0.00000 0.00000 0.00001 0.00001 1.87789 A7 2.01168 0.00000 0.00000 -0.00005 -0.00005 2.01163 A8 1.91473 -0.00114 -0.00001 -0.00003 -0.00004 1.91469 A9 1.88606 0.00114 0.00001 0.00001 0.00002 1.88608 A10 1.89886 0.00005 0.00000 0.00004 0.00005 1.89890 A11 1.89797 -0.00003 0.00000 0.00003 0.00003 1.89800 A12 1.84745 -0.00001 0.00000 0.00000 0.00000 1.84745 A13 2.01117 0.00001 0.00000 -0.00003 -0.00003 2.01115 A14 1.89841 0.00004 0.00000 0.00003 0.00003 1.89844 A15 1.89856 -0.00003 0.00000 0.00006 0.00006 1.89862 A16 1.91476 -0.00114 -0.00001 -0.00001 -0.00002 1.91474 A17 1.88636 0.00114 0.00001 -0.00003 -0.00003 1.88633 A18 1.84755 -0.00001 0.00000 -0.00002 -0.00002 1.84753 A19 1.93278 -0.00001 0.00000 -0.00004 -0.00004 1.93274 A20 1.94780 0.00000 0.00000 0.00000 0.00001 1.94780 A21 1.94930 0.00001 0.00000 0.00005 0.00005 1.94935 A22 1.87607 0.00000 0.00000 -0.00002 -0.00002 1.87605 A23 1.87634 0.00000 0.00000 0.00000 0.00000 1.87635 A24 1.87815 0.00000 0.00000 0.00000 0.00000 1.87815 D1 -3.08208 0.00056 0.00001 0.00020 0.00020 -3.08187 D2 -0.93197 -0.00028 0.00000 0.00019 0.00019 -0.93177 D3 1.07446 -0.00027 0.00000 0.00018 0.00019 1.07465 D4 -0.99281 0.00056 0.00000 0.00016 0.00016 -0.99265 D5 1.15730 -0.00029 0.00000 0.00015 0.00015 1.15745 D6 -3.11945 -0.00027 0.00000 0.00015 0.00015 -3.11931 D7 1.11047 0.00056 0.00001 0.00019 0.00020 1.11067 D8 -3.02261 -0.00028 0.00000 0.00019 0.00019 -3.02241 D9 -1.01617 -0.00027 0.00000 0.00018 0.00018 -1.01599 D10 -0.75399 -0.00289 0.00000 0.00000 0.00000 -0.75399 D11 -2.91181 -0.00143 0.00000 0.00001 0.00002 -2.91179 D12 1.36673 -0.00143 0.00001 -0.00002 -0.00001 1.36672 D13 -2.91249 -0.00143 0.00001 0.00004 0.00005 -2.91244 D14 1.21288 0.00003 0.00001 0.00005 0.00007 1.21295 D15 -0.79178 0.00003 0.00002 0.00003 0.00004 -0.79173 D16 1.36624 -0.00143 0.00001 0.00000 0.00001 1.36625 D17 -0.79158 0.00003 0.00001 0.00001 0.00003 -0.79155 D18 -2.79624 0.00004 0.00002 -0.00001 0.00000 -2.79623 D19 -3.07620 0.00056 -0.00003 0.00022 0.00019 -3.07602 D20 -0.98690 0.00056 -0.00004 0.00017 0.00014 -0.98676 D21 1.11633 0.00056 -0.00003 0.00020 0.00017 1.11651 D22 -0.92704 -0.00028 -0.00003 0.00022 0.00019 -0.92685 D23 1.16226 -0.00029 -0.00003 0.00018 0.00014 1.16241 D24 -3.01769 -0.00028 -0.00003 0.00021 0.00018 -3.01751 D25 1.07969 -0.00027 -0.00003 0.00018 0.00014 1.07983 D26 -3.11420 -0.00027 -0.00004 0.00014 0.00010 -3.11410 D27 -1.01096 -0.00027 -0.00003 0.00017 0.00013 -1.01083 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-4.602024D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,14) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0978 -DE/DX = 0.0 ! ! R13 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.7276 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.6341 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6862 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4783 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5131 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5943 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2609 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7059 -DE/DX = -0.0011 ! ! A9 A(1,2,11) 108.0634 -DE/DX = 0.0011 ! ! A10 A(3,2,10) 108.7966 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7457 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8513 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2318 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.771 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7795 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7076 -DE/DX = -0.0011 ! ! A17 A(4,3,9) 108.0806 -DE/DX = 0.0011 ! ! A18 A(8,3,9) 105.8568 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7402 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6006 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6868 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4907 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5065 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6102 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.5899 -DE/DX = 0.0006 ! ! D2 D(12,1,2,10) -53.3979 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 61.5623 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -56.8836 -DE/DX = 0.0006 ! ! D5 D(13,1,2,10) 66.3084 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) -178.7315 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 63.6253 -DE/DX = 0.0006 ! ! D8 D(14,1,2,10) -173.1827 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -58.2225 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -43.2002 -DE/DX = -0.0029 ! ! D11 D(1,2,3,8) -166.8342 -DE/DX = -0.0014 ! ! D12 D(1,2,3,9) 78.3077 -DE/DX = -0.0014 ! ! D13 D(10,2,3,4) -166.8732 -DE/DX = -0.0014 ! ! D14 D(10,2,3,8) 69.4927 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -45.3654 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 78.2796 -DE/DX = -0.0014 ! ! D17 D(11,2,3,8) -45.3544 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -160.2126 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.2535 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) -56.5453 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 63.9611 -DE/DX = 0.0006 ! ! D22 D(8,3,4,5) -53.1155 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 66.5927 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -172.9009 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 61.8614 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) -178.4304 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -57.9239 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883758 RMS(Int)= 0.00637556 Iteration 2 RMS(Cart)= 0.00004358 RMS(Int)= 0.00637549 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637549 Iteration 1 RMS(Cart)= 0.00582317 RMS(Int)= 0.00420093 Iteration 2 RMS(Cart)= 0.00383789 RMS(Int)= 0.00464855 Iteration 3 RMS(Cart)= 0.00252934 RMS(Int)= 0.00534378 Iteration 4 RMS(Cart)= 0.00166692 RMS(Int)= 0.00591761 Iteration 5 RMS(Cart)= 0.00109856 RMS(Int)= 0.00633206 Iteration 6 RMS(Cart)= 0.00072399 RMS(Int)= 0.00661788 Iteration 7 RMS(Cart)= 0.00047713 RMS(Int)= 0.00681102 Iteration 8 RMS(Cart)= 0.00031445 RMS(Int)= 0.00694020 Iteration 9 RMS(Cart)= 0.00020723 RMS(Int)= 0.00702611 Iteration 10 RMS(Cart)= 0.00013658 RMS(Int)= 0.00708305 Iteration 11 RMS(Cart)= 0.00009001 RMS(Int)= 0.00712071 Iteration 12 RMS(Cart)= 0.00005932 RMS(Int)= 0.00714559 Iteration 13 RMS(Cart)= 0.00003909 RMS(Int)= 0.00716201 Iteration 14 RMS(Cart)= 0.00002576 RMS(Int)= 0.00717284 Iteration 15 RMS(Cart)= 0.00001698 RMS(Int)= 0.00717999 Iteration 16 RMS(Cart)= 0.00001119 RMS(Int)= 0.00718470 Iteration 17 RMS(Cart)= 0.00000737 RMS(Int)= 0.00718780 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00718985 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00719120 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00719209 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00719268 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503039 -0.212458 0.980454 2 6 0 0.620561 0.134825 -0.003312 3 6 0 2.050022 -0.135818 0.509084 4 6 0 2.292426 0.212877 1.982441 5 1 0 3.340850 0.043831 2.253856 6 1 0 2.063150 1.265978 2.191577 7 1 0 1.676597 -0.399093 2.649768 8 1 0 2.762702 0.385503 -0.143264 9 1 0 2.269584 -1.208009 0.398480 10 1 0 0.484036 -0.386547 -0.959772 11 1 0 0.522058 1.207070 -0.228451 12 1 0 -1.484779 -0.037616 0.525456 13 1 0 -0.463499 -1.266739 1.284301 14 1 0 -0.447860 0.396196 1.889087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533257 0.000000 3 C 2.597342 1.542451 0.000000 4 C 2.999918 2.597006 1.533339 0.000000 5 H 4.057427 3.535967 2.177783 1.096100 0.000000 6 H 3.199674 2.859739 2.189974 1.097874 1.769193 7 H 2.751773 2.905015 2.188901 1.095025 1.767107 8 H 3.505048 2.161295 1.097836 2.183936 2.489413 9 H 3.002874 2.164236 1.100016 2.127997 2.481358 10 H 2.183827 1.097855 2.161647 3.505168 4.321344 11 H 2.127753 1.100045 2.163788 3.001776 3.931992 12 H 1.096088 2.177565 3.536203 4.056209 5.126471 13 H 1.097905 2.190323 2.863168 3.204963 4.138925 14 H 1.095042 2.188837 2.902905 2.747997 3.822505 6 7 8 9 10 6 H 0.000000 7 H 1.769697 0.000000 8 H 2.591542 3.097780 0.000000 9 H 3.062422 2.464605 1.753834 0.000000 10 H 3.892999 3.801465 2.540682 2.389106 0.000000 11 H 2.869663 3.492400 2.388035 3.046226 1.753822 12 H 4.130753 3.825921 4.320569 3.934614 2.490761 13 H 3.690767 2.682782 3.895666 2.873651 2.590063 14 H 2.674545 2.392580 3.799772 3.489969 3.097921 11 12 13 14 11 H 0.000000 12 H 2.478914 0.000000 13 H 3.062592 1.769069 0.000000 14 H 2.466216 1.767169 1.769566 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3240002 5.0949136 4.0563871 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3520676399 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.05D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001093 0.003307 -0.003048 Rot= 1.000000 -0.000221 0.000001 0.000612 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454269977 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607437 -0.005756420 -0.002407973 2 6 0.000542601 0.009052934 0.002913520 3 6 -0.002274504 -0.009038524 0.001962675 4 6 0.001988917 0.005751515 -0.001531360 5 1 0.000029396 0.000040005 -0.000030131 6 1 0.000157284 0.000075604 0.000453998 7 1 0.000038125 -0.000051542 -0.000494719 8 1 0.000557170 0.000648662 0.001726952 9 1 -0.000233469 -0.000211534 -0.001990068 10 1 -0.001522788 -0.000640645 0.000979054 11 1 0.001452516 0.000210350 -0.001390936 12 1 -0.000002613 -0.000044654 -0.000045602 13 1 -0.000405036 -0.000079939 0.000261607 14 1 0.000279838 0.000044188 -0.000407017 ------------------------------------------------------------------- Cartesian Forces: Max 0.009052934 RMS 0.002566594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005346771 RMS 0.001297491 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00319 0.01394 0.03364 0.04122 Eigenvalues --- 0.04195 0.04747 0.04834 0.04883 0.04968 Eigenvalues --- 0.07321 0.07505 0.10672 0.11029 0.12658 Eigenvalues --- 0.12772 0.13821 0.15111 0.16086 0.16214 Eigenvalues --- 0.21471 0.22462 0.28864 0.29156 0.31108 Eigenvalues --- 0.32917 0.33156 0.33298 0.33330 0.33534 Eigenvalues --- 0.33653 0.33897 0.34015 0.34410 0.34687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78949311D-04 EMin= 2.53043846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01454892 RMS(Int)= 0.00018555 Iteration 2 RMS(Cart)= 0.00020023 RMS(Int)= 0.00005526 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005526 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89744 0.00019 0.00000 0.00018 0.00018 2.89762 R2 2.07131 0.00001 0.00000 0.00008 0.00008 2.07139 R3 2.07474 0.00014 0.00000 -0.00016 -0.00016 2.07457 R4 2.06933 -0.00030 0.00000 -0.00023 -0.00023 2.06910 R5 2.91481 0.00076 0.00000 0.00301 0.00301 2.91782 R6 2.07464 -0.00036 0.00000 -0.00042 -0.00042 2.07423 R7 2.07878 0.00036 0.00000 -0.00007 -0.00007 2.07871 R8 2.89759 0.00013 0.00000 0.00001 0.00001 2.89760 R9 2.07461 -0.00036 0.00000 -0.00025 -0.00025 2.07436 R10 2.07873 0.00036 0.00000 -0.00003 -0.00003 2.07870 R11 2.07133 0.00001 0.00000 0.00010 0.00010 2.07143 R12 2.07468 0.00013 0.00000 -0.00007 -0.00007 2.07461 R13 2.06930 -0.00029 0.00000 -0.00027 -0.00027 2.06902 A1 1.93253 -0.00007 0.00000 -0.00131 -0.00131 1.93122 A2 1.94838 0.00081 0.00000 0.00164 0.00164 1.95002 A3 1.94935 -0.00069 0.00000 -0.00009 -0.00009 1.94926 A4 1.87582 -0.00028 0.00000 -0.00062 -0.00062 1.87520 A5 1.87645 0.00025 0.00000 0.00018 0.00018 1.87663 A6 1.87789 -0.00002 0.00000 0.00017 0.00017 1.87806 A7 2.01114 0.00110 0.00000 0.00305 0.00295 2.01409 A8 1.93937 -0.00349 0.00000 -0.02349 -0.02344 1.91593 A9 1.86134 0.00285 0.00000 0.02077 0.02077 1.88211 A10 1.89793 0.00087 0.00000 0.00258 0.00249 1.90042 A11 1.89864 -0.00140 0.00000 -0.00106 -0.00121 1.89742 A12 1.84778 0.00004 0.00000 -0.00149 -0.00135 1.84643 A13 2.01065 0.00111 0.00000 0.00344 0.00334 2.01399 A14 1.89747 0.00087 0.00000 0.00241 0.00233 1.89980 A15 1.89927 -0.00140 0.00000 -0.00073 -0.00089 1.89839 A16 1.93944 -0.00350 0.00000 -0.02331 -0.02326 1.91618 A17 1.86159 0.00284 0.00000 0.02015 0.02015 1.88174 A18 1.84786 0.00004 0.00000 -0.00168 -0.00155 1.84631 A19 1.93272 -0.00006 0.00000 -0.00167 -0.00167 1.93105 A20 1.94783 0.00081 0.00000 0.00196 0.00196 1.94978 A21 1.94935 -0.00070 0.00000 -0.00016 -0.00016 1.94919 A22 1.87603 -0.00028 0.00000 -0.00067 -0.00067 1.87537 A23 1.87636 0.00025 0.00000 0.00047 0.00047 1.87683 A24 1.87815 -0.00001 0.00000 0.00005 0.00005 1.87820 D1 -3.09398 0.00052 0.00000 0.00657 0.00659 -3.08739 D2 -0.92543 -0.00035 0.00000 -0.00710 -0.00703 -0.93246 D3 1.08041 -0.00047 0.00000 -0.00910 -0.00918 1.07123 D4 -1.00477 0.00065 0.00000 0.00599 0.00600 -0.99876 D5 1.16378 -0.00021 0.00000 -0.00768 -0.00761 1.15617 D6 -3.11357 -0.00034 0.00000 -0.00968 -0.00976 -3.12333 D7 1.09857 0.00071 0.00000 0.00729 0.00730 1.10587 D8 -3.01608 -0.00015 0.00000 -0.00638 -0.00631 -3.02239 D9 -1.01023 -0.00028 0.00000 -0.00838 -0.00846 -1.01870 D10 -0.69115 -0.00535 0.00000 0.00000 0.00000 -0.69115 D11 -2.88062 -0.00222 0.00000 0.02659 0.02660 -2.85401 D12 1.39767 -0.00198 0.00000 0.02768 0.02767 1.42534 D13 -2.88127 -0.00222 0.00000 0.02701 0.02703 -2.85424 D14 1.21245 0.00092 0.00000 0.05360 0.05363 1.26608 D15 -0.79244 0.00115 0.00000 0.05469 0.05470 -0.73774 D16 1.39720 -0.00198 0.00000 0.02796 0.02795 1.42515 D17 -0.79226 0.00115 0.00000 0.05455 0.05456 -0.73771 D18 -2.79716 0.00139 0.00000 0.05565 0.05562 -2.74153 D19 -3.08811 0.00051 0.00000 0.00487 0.00489 -3.08323 D20 -0.99888 0.00064 0.00000 0.00420 0.00421 -0.99466 D21 1.10441 0.00071 0.00000 0.00551 0.00553 1.10993 D22 -0.92052 -0.00035 0.00000 -0.00854 -0.00847 -0.92899 D23 1.16872 -0.00022 0.00000 -0.00921 -0.00914 1.15958 D24 -3.01118 -0.00015 0.00000 -0.00790 -0.00783 -3.01901 D25 1.08559 -0.00048 0.00000 -0.01102 -0.01110 1.07449 D26 -3.10836 -0.00034 0.00000 -0.01169 -0.01178 -3.12013 D27 -1.00507 -0.00028 0.00000 -0.01038 -0.01046 -1.01554 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.045537 0.001800 NO RMS Displacement 0.014513 0.001200 NO Predicted change in Energy=-1.928118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508318 -0.209380 0.979762 2 6 0 0.618846 0.135948 -0.000761 3 6 0 2.049474 -0.136577 0.512182 4 6 0 2.296926 0.209651 1.985287 5 1 0 3.347331 0.042473 2.250339 6 1 0 2.066708 1.261482 2.199530 7 1 0 1.686078 -0.405958 2.653607 8 1 0 2.762885 0.405564 -0.121914 9 1 0 2.277579 -1.203807 0.374383 10 1 0 0.470096 -0.406281 -0.943450 11 1 0 0.531420 1.203236 -0.252283 12 1 0 -1.487853 -0.038277 0.518527 13 1 0 -0.469627 -1.262013 1.289069 14 1 0 -0.458734 0.403940 1.885428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533354 0.000000 3 C 2.601198 1.544045 0.000000 4 C 3.009330 2.601110 1.533344 0.000000 5 H 4.067411 3.538477 2.176622 1.096153 0.000000 6 H 3.206561 2.864335 2.191349 1.097838 1.768773 7 H 2.766907 2.911755 2.188681 1.094880 1.767337 8 H 3.506082 2.164318 1.097702 2.166979 2.470020 9 H 3.019369 2.164964 1.100000 2.143187 2.493351 10 H 2.166750 1.097634 2.164726 3.506306 4.322054 11 H 2.143473 1.100005 2.164254 3.018434 3.942061 12 H 1.096131 2.176739 3.538698 4.066622 5.136604 13 H 1.097818 2.191512 2.866362 3.210036 4.146673 14 H 1.094920 2.188768 2.910166 2.764305 3.840566 6 7 8 9 10 6 H 0.000000 7 H 1.769582 0.000000 8 H 2.570284 3.085709 0.000000 9 H 3.074618 2.486222 1.752686 0.000000 10 H 3.899862 3.797029 2.567274 2.374810 0.000000 11 H 2.893422 3.516666 2.373333 3.039019 1.752717 12 H 4.141262 3.842863 4.321566 3.944327 2.471106 13 H 3.691878 2.691070 3.901387 2.896063 2.568948 14 H 2.685497 2.417902 3.795820 3.515041 3.085730 11 12 13 14 11 H 0.000000 12 H 2.492583 0.000000 13 H 3.074949 1.768629 0.000000 14 H 2.487788 1.767219 1.769509 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3526631 5.0676781 4.0414491 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2422753544 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000850 0.002612 0.002176 Rot= 1.000000 -0.000192 -0.000002 0.000455 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.454464179 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244321 -0.003399157 -0.001428992 2 6 0.000615792 0.006310646 0.001621181 3 6 -0.001440509 -0.006325886 0.000818247 4 6 0.001103979 0.003482463 -0.000973852 5 1 -0.000032484 -0.000012009 0.000032649 6 1 0.000004477 -0.000015252 -0.000008406 7 1 -0.000032963 -0.000024659 -0.000008296 8 1 -0.000027486 0.000041481 0.000041681 9 1 -0.000048856 0.000026846 -0.000081475 10 1 0.000017000 -0.000049782 0.000001812 11 1 0.000033951 -0.000027809 -0.000037349 12 1 0.000010476 0.000006474 0.000009281 13 1 -0.000000569 -0.000011687 0.000011977 14 1 0.000041514 -0.000001669 0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.006325886 RMS 0.001644402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283432 RMS 0.000703209 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.93D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.0363D+00 4.0363D-01 Trust test= 1.01D+00 RLast= 1.35D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00318 0.01394 0.03364 0.04128 Eigenvalues --- 0.04195 0.04746 0.04833 0.04885 0.04972 Eigenvalues --- 0.07335 0.07522 0.10702 0.10981 0.12658 Eigenvalues --- 0.12771 0.13831 0.15116 0.16030 0.16189 Eigenvalues --- 0.21495 0.22411 0.28858 0.29156 0.31103 Eigenvalues --- 0.32923 0.33157 0.33297 0.33330 0.33532 Eigenvalues --- 0.33650 0.33901 0.34023 0.34412 0.34684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.37888045D-07 EMin= 2.52975521D-03 Quartic linear search produced a step of 0.02866. Iteration 1 RMS(Cart)= 0.00129891 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89762 0.00001 0.00001 -0.00002 -0.00002 2.89760 R2 2.07139 -0.00001 0.00000 -0.00007 -0.00006 2.07132 R3 2.07457 0.00001 0.00000 0.00004 0.00003 2.07461 R4 2.06910 0.00000 -0.00001 0.00003 0.00003 2.06913 R5 2.91782 0.00000 0.00009 0.00008 0.00016 2.91799 R6 2.07423 0.00002 -0.00001 0.00011 0.00010 2.07433 R7 2.07871 -0.00002 0.00000 -0.00008 -0.00008 2.07862 R8 2.89760 0.00002 0.00000 -0.00002 -0.00002 2.89758 R9 2.07436 -0.00002 -0.00001 -0.00003 -0.00004 2.07432 R10 2.07870 -0.00003 0.00000 -0.00011 -0.00012 2.07858 R11 2.07143 -0.00002 0.00000 -0.00008 -0.00008 2.07135 R12 2.07461 -0.00002 0.00000 -0.00008 -0.00008 2.07454 R13 2.06902 0.00003 -0.00001 0.00011 0.00010 2.06913 A1 1.93122 0.00002 -0.00004 0.00012 0.00008 1.93131 A2 1.95002 0.00002 0.00005 -0.00002 0.00003 1.95005 A3 1.94926 -0.00005 0.00000 -0.00029 -0.00029 1.94897 A4 1.87520 0.00000 -0.00002 0.00020 0.00019 1.87538 A5 1.87663 0.00002 0.00001 0.00014 0.00014 1.87677 A6 1.87806 0.00001 0.00000 -0.00013 -0.00013 1.87793 A7 2.01409 0.00008 0.00008 0.00040 0.00048 2.01457 A8 1.91593 -0.00130 -0.00067 0.00030 -0.00038 1.91555 A9 1.88211 0.00129 0.00060 -0.00007 0.00052 1.88263 A10 1.90042 0.00001 0.00007 -0.00077 -0.00070 1.89972 A11 1.89742 -0.00007 -0.00003 0.00011 0.00007 1.89750 A12 1.84643 0.00000 -0.00004 0.00001 -0.00002 1.84641 A13 2.01399 0.00007 0.00010 0.00022 0.00032 2.01431 A14 1.89980 0.00005 0.00007 -0.00050 -0.00043 1.89937 A15 1.89839 -0.00012 -0.00003 -0.00043 -0.00046 1.89792 A16 1.91618 -0.00132 -0.00067 0.00010 -0.00057 1.91562 A17 1.88174 0.00134 0.00058 0.00040 0.00098 1.88272 A18 1.84631 0.00001 -0.00004 0.00022 0.00017 1.84648 A19 1.93105 0.00006 -0.00005 0.00044 0.00039 1.93144 A20 1.94978 0.00000 0.00006 -0.00021 -0.00015 1.94963 A21 1.94919 -0.00006 0.00000 -0.00030 -0.00030 1.94889 A22 1.87537 -0.00001 -0.00002 0.00019 0.00017 1.87554 A23 1.87683 -0.00001 0.00001 -0.00014 -0.00013 1.87670 A24 1.87820 0.00002 0.00000 0.00002 0.00002 1.87822 D1 -3.08739 0.00062 0.00019 -0.00204 -0.00185 -3.08924 D2 -0.93246 -0.00035 -0.00020 -0.00253 -0.00273 -0.93519 D3 1.07123 -0.00032 -0.00026 -0.00240 -0.00267 1.06856 D4 -0.99876 0.00064 0.00017 -0.00172 -0.00154 -1.00031 D5 1.15617 -0.00033 -0.00022 -0.00220 -0.00242 1.15375 D6 -3.12333 -0.00030 -0.00028 -0.00208 -0.00236 -3.12569 D7 1.10587 0.00062 0.00021 -0.00210 -0.00189 1.10398 D8 -3.02239 -0.00035 -0.00018 -0.00259 -0.00277 -3.02515 D9 -1.01870 -0.00032 -0.00024 -0.00246 -0.00271 -1.02140 D10 -0.69115 -0.00328 0.00000 0.00000 0.00000 -0.69115 D11 -2.85401 -0.00161 0.00076 0.00011 0.00087 -2.85314 D12 1.42534 -0.00158 0.00079 0.00035 0.00114 1.42648 D13 -2.85424 -0.00163 0.00077 -0.00007 0.00071 -2.85353 D14 1.26608 0.00004 0.00154 0.00004 0.00158 1.26766 D15 -0.73774 0.00007 0.00157 0.00028 0.00185 -0.73590 D16 1.42515 -0.00160 0.00080 0.00027 0.00107 1.42622 D17 -0.73771 0.00007 0.00156 0.00037 0.00193 -0.73577 D18 -2.74153 0.00010 0.00159 0.00061 0.00221 -2.73933 D19 -3.08323 0.00060 0.00014 -0.00271 -0.00257 -3.08580 D20 -0.99466 0.00063 0.00012 -0.00231 -0.00219 -0.99685 D21 1.10993 0.00061 0.00016 -0.00263 -0.00247 1.10746 D22 -0.92899 -0.00035 -0.00024 -0.00313 -0.00337 -0.93236 D23 1.15958 -0.00033 -0.00026 -0.00273 -0.00299 1.15659 D24 -3.01901 -0.00035 -0.00022 -0.00305 -0.00327 -3.02229 D25 1.07449 -0.00030 -0.00032 -0.00261 -0.00293 1.07156 D26 -3.12013 -0.00028 -0.00034 -0.00220 -0.00254 -3.12268 D27 -1.01554 -0.00030 -0.00030 -0.00253 -0.00283 -1.01837 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004430 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-4.550197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508763 -0.209759 0.979658 2 6 0 0.618692 0.135695 -0.000470 3 6 0 2.049540 -0.136269 0.512418 4 6 0 2.297428 0.210008 1.985425 5 1 0 3.347289 0.040786 2.251161 6 1 0 2.069052 1.262311 2.199114 7 1 0 1.685008 -0.404254 2.653636 8 1 0 2.762267 0.406969 -0.121473 9 1 0 2.277994 -1.203205 0.373407 10 1 0 0.470541 -0.407539 -0.942735 11 1 0 0.531103 1.202659 -0.253113 12 1 0 -1.488158 -0.037138 0.518775 13 1 0 -0.470935 -1.262757 1.287891 14 1 0 -0.458249 0.402492 1.886012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533344 0.000000 3 C 2.601659 1.544133 0.000000 4 C 3.010395 2.601433 1.533332 0.000000 5 H 4.068001 3.538939 2.176862 1.096111 0.000000 6 H 3.209236 2.865480 2.191198 1.097797 1.768819 7 H 2.766344 2.910816 2.188495 1.094935 1.767265 8 H 3.506063 2.164057 1.097681 2.166538 2.470978 9 H 3.020015 2.164653 1.099939 2.143863 2.493364 10 H 2.166506 1.097686 2.164323 3.506137 4.321764 11 H 2.143822 1.099960 2.164352 3.019324 3.943633 12 H 1.096097 2.176765 3.539093 4.067285 5.137002 13 H 1.097836 2.191536 2.867600 3.212387 4.148006 14 H 1.094934 2.188560 2.909645 2.764180 3.840090 6 7 8 9 10 6 H 0.000000 7 H 1.769609 0.000000 8 H 2.568517 3.085417 0.000000 9 H 3.075000 2.487850 1.752736 0.000000 10 H 3.900621 3.795895 2.567080 2.373226 0.000000 11 H 2.895214 3.516085 2.372456 3.038477 1.752707 12 H 4.143170 3.842055 4.321257 3.945219 2.471783 13 H 3.695650 2.692652 3.902293 2.897661 2.567775 14 H 2.687857 2.415292 3.794963 3.514721 3.085548 11 12 13 14 11 H 0.000000 12 H 2.492052 0.000000 13 H 3.075233 1.768736 0.000000 14 H 2.488964 1.767293 1.769453 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3557339 5.0652566 4.0401369 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2351737150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000031 -0.000244 0.000184 Rot= 1.000000 0.000013 -0.000007 -0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.454464635 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153126 -0.003346698 -0.001357906 2 6 0.000626844 0.006200704 0.001521082 3 6 -0.001449156 -0.006199883 0.000779177 4 6 0.000978719 0.003343446 -0.000952012 5 1 -0.000001399 0.000000247 0.000003208 6 1 -0.000003377 0.000001633 0.000001791 7 1 -0.000002790 -0.000001847 0.000000643 8 1 -0.000000703 0.000001812 0.000000613 9 1 -0.000000126 0.000004803 0.000003629 10 1 0.000000901 0.000000008 0.000000133 11 1 0.000001315 -0.000005388 -0.000000341 12 1 -0.000000619 -0.000001441 -0.000000700 13 1 -0.000000164 -0.000000010 -0.000000174 14 1 0.000003682 0.000002615 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006200704 RMS 0.001606622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220222 RMS 0.000689180 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-07 DEPred=-4.55D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.20D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00323 0.01376 0.03364 0.04126 Eigenvalues --- 0.04195 0.04745 0.04820 0.04884 0.04948 Eigenvalues --- 0.07330 0.07529 0.10702 0.11033 0.12656 Eigenvalues --- 0.12770 0.13840 0.15133 0.15902 0.16165 Eigenvalues --- 0.21497 0.22622 0.28854 0.29157 0.31098 Eigenvalues --- 0.32902 0.33158 0.33292 0.33332 0.33532 Eigenvalues --- 0.33653 0.33897 0.34019 0.34418 0.34689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.61995625D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99819 0.00181 Iteration 1 RMS(Cart)= 0.00007464 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89760 0.00000 0.00000 0.00000 0.00000 2.89760 R2 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R3 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R4 2.06913 0.00000 0.00000 0.00001 0.00001 2.06914 R5 2.91799 0.00000 0.00000 0.00003 0.00003 2.91802 R6 2.07433 0.00000 0.00000 0.00000 0.00000 2.07432 R7 2.07862 -0.00001 0.00000 -0.00002 -0.00002 2.07861 R8 2.89758 0.00000 0.00000 0.00000 0.00000 2.89758 R9 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R10 2.07858 0.00000 0.00000 -0.00002 -0.00002 2.07856 R11 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R12 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 R13 2.06913 0.00000 0.00000 0.00001 0.00001 2.06913 A1 1.93131 0.00000 0.00000 0.00003 0.00003 1.93134 A2 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A3 1.94897 -0.00001 0.00000 -0.00005 -0.00005 1.94892 A4 1.87538 0.00000 0.00000 0.00001 0.00000 1.87539 A5 1.87677 0.00000 0.00000 0.00001 0.00001 1.87678 A6 1.87793 0.00000 0.00000 -0.00001 -0.00001 1.87793 A7 2.01457 0.00001 0.00000 -0.00003 -0.00003 2.01454 A8 1.91555 -0.00126 0.00000 0.00000 0.00000 1.91556 A9 1.88263 0.00127 0.00000 0.00002 0.00002 1.88265 A10 1.89972 0.00005 0.00000 0.00001 0.00001 1.89973 A11 1.89750 -0.00003 0.00000 0.00000 0.00000 1.89750 A12 1.84641 -0.00001 0.00000 0.00000 0.00000 1.84641 A13 2.01431 0.00001 0.00000 -0.00003 -0.00003 2.01428 A14 1.89937 0.00005 0.00000 -0.00002 -0.00002 1.89935 A15 1.89792 -0.00003 0.00000 0.00002 0.00002 1.89795 A16 1.91562 -0.00126 0.00000 0.00000 0.00001 1.91562 A17 1.88272 0.00127 0.00000 0.00000 0.00000 1.88272 A18 1.84648 -0.00001 0.00000 0.00003 0.00002 1.84651 A19 1.93144 0.00000 0.00000 0.00003 0.00003 1.93147 A20 1.94963 0.00000 0.00000 0.00001 0.00001 1.94964 A21 1.94889 0.00000 0.00000 -0.00003 -0.00003 1.94886 A22 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A23 1.87670 0.00000 0.00000 -0.00001 -0.00001 1.87669 A24 1.87822 0.00000 0.00000 -0.00001 -0.00001 1.87821 D1 -3.08924 0.00062 0.00000 -0.00005 -0.00005 -3.08929 D2 -0.93519 -0.00032 0.00000 -0.00006 -0.00006 -0.93525 D3 1.06856 -0.00030 0.00000 -0.00005 -0.00005 1.06852 D4 -1.00031 0.00062 0.00000 -0.00002 -0.00002 -1.00033 D5 1.15375 -0.00032 0.00000 -0.00003 -0.00003 1.15372 D6 -3.12569 -0.00030 0.00000 -0.00002 -0.00001 -3.12570 D7 1.10398 0.00062 0.00000 -0.00006 -0.00006 1.10392 D8 -3.02515 -0.00032 0.00000 -0.00007 -0.00007 -3.02522 D9 -1.02140 -0.00030 0.00000 -0.00006 -0.00005 -1.02146 D10 -0.69115 -0.00322 0.00000 0.00000 0.00000 -0.69115 D11 -2.85314 -0.00159 0.00000 0.00003 0.00003 -2.85312 D12 1.42648 -0.00159 0.00000 0.00000 0.00000 1.42648 D13 -2.85353 -0.00159 0.00000 0.00001 0.00001 -2.85353 D14 1.26766 0.00003 0.00000 0.00004 0.00004 1.26770 D15 -0.73590 0.00004 0.00000 0.00001 0.00000 -0.73589 D16 1.42622 -0.00159 0.00000 0.00000 0.00000 1.42622 D17 -0.73577 0.00004 0.00000 0.00004 0.00003 -0.73574 D18 -2.73933 0.00004 0.00000 0.00000 0.00000 -2.73933 D19 -3.08580 0.00062 0.00000 0.00012 0.00013 -3.08567 D20 -0.99685 0.00063 0.00000 0.00017 0.00017 -0.99668 D21 1.10746 0.00062 0.00000 0.00014 0.00014 1.10760 D22 -0.93236 -0.00032 0.00001 0.00008 0.00009 -0.93227 D23 1.15659 -0.00032 0.00001 0.00012 0.00013 1.15672 D24 -3.02229 -0.00032 0.00001 0.00009 0.00010 -3.02219 D25 1.07156 -0.00030 0.00001 0.00011 0.00012 1.07168 D26 -3.12268 -0.00030 0.00000 0.00016 0.00016 -3.12252 D27 -1.01837 -0.00030 0.00001 0.00013 0.00013 -1.01823 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.295967D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5441 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0999 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0978 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.6557 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7295 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6675 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4515 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5308 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4264 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7531 -DE/DX = -0.0013 ! ! A9 A(1,2,11) 107.8666 -DE/DX = 0.0013 ! ! A10 A(3,2,10) 108.8459 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.7187 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7913 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4114 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8256 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7431 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7568 -DE/DX = -0.0013 ! ! A17 A(4,3,9) 107.8718 -DE/DX = 0.0013 ! ! A18 A(8,3,9) 105.7956 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6634 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7056 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6631 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4605 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5272 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6142 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -177.0005 -DE/DX = 0.0006 ! ! D2 D(12,1,2,10) -53.5823 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 61.2241 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -57.3134 -DE/DX = 0.0006 ! ! D5 D(13,1,2,10) 66.1048 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) -179.0888 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 63.2533 -DE/DX = 0.0006 ! ! D8 D(14,1,2,10) -173.3285 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -58.5221 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -39.6001 -DE/DX = -0.0032 ! ! D11 D(1,2,3,8) -163.4731 -DE/DX = -0.0016 ! ! D12 D(1,2,3,9) 81.7315 -DE/DX = -0.0016 ! ! D13 D(10,2,3,4) -163.4955 -DE/DX = -0.0016 ! ! D14 D(10,2,3,8) 72.6315 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -42.1639 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 81.7164 -DE/DX = -0.0016 ! ! D17 D(11,2,3,8) -42.1566 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -156.952 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.8032 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) -57.1154 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 63.4528 -DE/DX = 0.0006 ! ! D22 D(8,3,4,5) -53.4203 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 66.2676 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -173.1643 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 61.396 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) -178.9162 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -58.348 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00876916 RMS(Int)= 0.00637551 Iteration 2 RMS(Cart)= 0.00004355 RMS(Int)= 0.00637543 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637543 Iteration 1 RMS(Cart)= 0.00577750 RMS(Int)= 0.00420099 Iteration 2 RMS(Cart)= 0.00380752 RMS(Int)= 0.00464863 Iteration 3 RMS(Cart)= 0.00250924 RMS(Int)= 0.00534388 Iteration 4 RMS(Cart)= 0.00165365 RMS(Int)= 0.00591773 Iteration 5 RMS(Cart)= 0.00108982 RMS(Int)= 0.00633221 Iteration 6 RMS(Cart)= 0.00071824 RMS(Int)= 0.00661805 Iteration 7 RMS(Cart)= 0.00047335 RMS(Int)= 0.00681121 Iteration 8 RMS(Cart)= 0.00031196 RMS(Int)= 0.00694041 Iteration 9 RMS(Cart)= 0.00020560 RMS(Int)= 0.00702633 Iteration 10 RMS(Cart)= 0.00013550 RMS(Int)= 0.00708329 Iteration 11 RMS(Cart)= 0.00008930 RMS(Int)= 0.00712096 Iteration 12 RMS(Cart)= 0.00005886 RMS(Int)= 0.00714584 Iteration 13 RMS(Cart)= 0.00003879 RMS(Int)= 0.00716227 Iteration 14 RMS(Cart)= 0.00002556 RMS(Int)= 0.00717311 Iteration 15 RMS(Cart)= 0.00001685 RMS(Int)= 0.00718025 Iteration 16 RMS(Cart)= 0.00001110 RMS(Int)= 0.00718497 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00718807 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00719012 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00719147 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00719236 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00719295 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00719333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499827 -0.195389 0.987691 2 6 0 0.619891 0.122366 -0.010560 3 6 0 2.055033 -0.122972 0.503863 4 6 0 2.285410 0.195652 1.985962 5 1 0 3.335563 0.036977 2.257017 6 1 0 2.038923 1.239554 2.219951 7 1 0 1.677128 -0.442083 2.635776 8 1 0 2.757928 0.428368 -0.134010 9 1 0 2.301489 -1.186795 0.371882 10 1 0 0.481835 -0.428977 -0.949650 11 1 0 0.513978 1.186224 -0.269242 12 1 0 -1.482809 -0.033112 0.530690 13 1 0 -0.461061 -1.240072 1.323024 14 1 0 -0.440671 0.440259 1.877312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533376 0.000000 3 C 2.601277 1.544168 0.000000 4 C 2.984460 2.601043 1.533366 0.000000 5 H 4.046653 3.538937 2.176899 1.096116 0.000000 6 H 3.165877 2.870007 2.191276 1.097832 1.768853 7 H 2.741564 2.905073 2.188538 1.094976 1.767304 8 H 3.501464 2.163349 1.097689 2.184425 2.490756 9 H 3.034712 2.165164 1.099944 2.125247 2.473997 10 H 2.184379 1.097693 2.163630 3.501552 4.317823 11 H 2.125214 1.099967 2.164841 3.033999 3.957790 12 H 1.096102 2.176804 3.539085 4.045940 5.118773 13 H 1.097868 2.191608 2.872223 3.169210 4.113095 14 H 1.094976 2.188586 2.903813 2.739189 3.816642 6 7 8 9 10 6 H 0.000000 7 H 1.769663 0.000000 8 H 2.591548 3.097988 0.000000 9 H 3.061285 2.463664 1.753002 0.000000 10 H 3.905751 3.779442 2.565328 2.373157 0.000000 11 H 2.919655 3.527525 2.372329 3.039318 1.752958 12 H 4.108027 3.818881 4.317250 3.959434 2.491574 13 H 3.633585 2.632861 3.907497 2.922190 2.590748 14 H 2.627672 2.416374 3.778438 3.526055 3.098113 11 12 13 14 11 H 0.000000 12 H 2.472616 0.000000 13 H 3.061523 1.768761 0.000000 14 H 2.464856 1.767349 1.769509 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2474503 5.1297786 4.0533346 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3543702860 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.95D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.001009 0.003377 -0.002804 Rot= 1.000000 -0.000223 0.000001 0.000629 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453648599 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636922 -0.006176383 -0.002324244 2 6 0.000531986 0.009797474 0.002796224 3 6 -0.002203985 -0.009795921 0.001883411 4 6 0.001955205 0.006176085 -0.001459621 5 1 0.000026085 0.000039617 -0.000025190 6 1 0.000164608 0.000058998 0.000469356 7 1 0.000027379 -0.000027490 -0.000481615 8 1 0.000540916 0.000623348 0.001748134 9 1 -0.000212185 -0.000163731 -0.002008225 10 1 -0.001522877 -0.000621525 0.001009019 11 1 0.001446790 0.000160442 -0.001418385 12 1 -0.000003150 -0.000042654 -0.000040981 13 1 -0.000414510 -0.000059302 0.000256425 14 1 0.000300660 0.000031043 -0.000404309 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797474 RMS 0.002730746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005638193 RMS 0.001356096 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00323 0.01377 0.03361 0.04117 Eigenvalues --- 0.04197 0.04745 0.04820 0.04884 0.04949 Eigenvalues --- 0.07329 0.07517 0.10702 0.11030 0.12656 Eigenvalues --- 0.12770 0.13829 0.15134 0.15903 0.16159 Eigenvalues --- 0.21472 0.22616 0.28860 0.29158 0.31072 Eigenvalues --- 0.32903 0.33160 0.33293 0.33333 0.33533 Eigenvalues --- 0.33653 0.33894 0.34017 0.34414 0.34691 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89711103D-04 EMin= 2.52818026D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01461124 RMS(Int)= 0.00019352 Iteration 2 RMS(Cart)= 0.00020836 RMS(Int)= 0.00005781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005781 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 0.00021 0.00000 0.00019 0.00019 2.89785 R2 2.07133 0.00001 0.00000 0.00000 0.00000 2.07133 R3 2.07467 0.00012 0.00000 -0.00019 -0.00019 2.07448 R4 2.06921 -0.00029 0.00000 -0.00007 -0.00007 2.06914 R5 2.91806 0.00081 0.00000 0.00363 0.00363 2.92168 R6 2.07434 -0.00036 0.00000 -0.00033 -0.00033 2.07401 R7 2.07864 0.00035 0.00000 -0.00035 -0.00035 2.07828 R8 2.89764 0.00018 0.00000 0.00013 0.00013 2.89778 R9 2.07433 -0.00036 0.00000 -0.00029 -0.00029 2.07404 R10 2.07859 0.00035 0.00000 -0.00038 -0.00038 2.07821 R11 2.07136 0.00001 0.00000 0.00000 0.00000 2.07136 R12 2.07460 0.00012 0.00000 -0.00011 -0.00011 2.07449 R13 2.06920 -0.00028 0.00000 -0.00004 -0.00004 2.06916 A1 1.93132 -0.00006 0.00000 -0.00078 -0.00078 1.93054 A2 1.95007 0.00082 0.00000 0.00186 0.00186 1.95193 A3 1.94892 -0.00072 0.00000 -0.00128 -0.00128 1.94764 A4 1.87538 -0.00029 0.00000 -0.00036 -0.00036 1.87502 A5 1.87679 0.00026 0.00000 0.00058 0.00058 1.87737 A6 1.87793 -0.00001 0.00000 -0.00001 -0.00001 1.87792 A7 2.01404 0.00112 0.00000 0.00334 0.00323 2.01727 A8 1.94016 -0.00362 0.00000 -0.02361 -0.02356 1.91661 A9 1.85794 0.00297 0.00000 0.02112 0.02112 1.87906 A10 1.89874 0.00088 0.00000 0.00222 0.00213 1.90087 A11 1.89811 -0.00141 0.00000 -0.00111 -0.00127 1.89684 A12 1.84677 0.00003 0.00000 -0.00157 -0.00144 1.84533 A13 2.01376 0.00115 0.00000 0.00362 0.00351 2.01727 A14 1.89836 0.00088 0.00000 0.00200 0.00191 1.90027 A15 1.89857 -0.00142 0.00000 -0.00095 -0.00111 1.89745 A16 1.94025 -0.00363 0.00000 -0.02366 -0.02361 1.91663 A17 1.85801 0.00296 0.00000 0.02073 0.02072 1.87874 A18 1.84687 0.00003 0.00000 -0.00134 -0.00120 1.84566 A19 1.93144 -0.00007 0.00000 -0.00100 -0.00100 1.93044 A20 1.94966 0.00083 0.00000 0.00212 0.00212 1.95178 A21 1.94886 -0.00070 0.00000 -0.00083 -0.00083 1.94803 A22 1.87554 -0.00029 0.00000 -0.00033 -0.00033 1.87521 A23 1.87671 0.00024 0.00000 0.00018 0.00018 1.87689 A24 1.87821 -0.00002 0.00000 -0.00016 -0.00016 1.87805 D1 -3.10145 0.00056 0.00000 0.00202 0.00203 -3.09941 D2 -0.92885 -0.00039 0.00000 -0.01217 -0.01209 -0.94095 D3 1.07427 -0.00051 0.00000 -0.01404 -0.01413 1.06014 D4 -1.01250 0.00070 0.00000 0.00226 0.00228 -1.01022 D5 1.16010 -0.00025 0.00000 -0.01192 -0.01185 1.14825 D6 -3.11996 -0.00037 0.00000 -0.01379 -0.01388 -3.13384 D7 1.09176 0.00076 0.00000 0.00265 0.00267 1.09444 D8 -3.01883 -0.00019 0.00000 -0.01153 -0.01146 -3.03028 D9 -1.01570 -0.00031 0.00000 -0.01340 -0.01349 -1.02919 D10 -0.62832 -0.00564 0.00000 0.00000 0.00000 -0.62832 D11 -2.82194 -0.00236 0.00000 0.02735 0.02737 -2.79457 D12 1.45743 -0.00212 0.00000 0.02838 0.02837 1.48580 D13 -2.82235 -0.00236 0.00000 0.02732 0.02733 -2.79502 D14 1.26722 0.00091 0.00000 0.05467 0.05470 1.32192 D15 -0.73660 0.00116 0.00000 0.05570 0.05570 -0.68090 D16 1.45717 -0.00212 0.00000 0.02859 0.02857 1.48575 D17 -0.73644 0.00116 0.00000 0.05594 0.05594 -0.68050 D18 -2.74027 0.00140 0.00000 0.05697 0.05695 -2.68332 D19 -3.09782 0.00056 0.00000 0.00272 0.00274 -3.09508 D20 -1.00885 0.00070 0.00000 0.00303 0.00304 -1.00580 D21 1.09545 0.00076 0.00000 0.00371 0.00373 1.09918 D22 -0.92589 -0.00038 0.00000 -0.01158 -0.01151 -0.93739 D23 1.16309 -0.00025 0.00000 -0.01127 -0.01120 1.15189 D24 -3.01580 -0.00019 0.00000 -0.01058 -0.01051 -3.02631 D25 1.07744 -0.00051 0.00000 -0.01343 -0.01351 1.06393 D26 -3.11678 -0.00038 0.00000 -0.01312 -0.01321 -3.12998 D27 -1.01248 -0.00031 0.00000 -0.01243 -0.01252 -1.02500 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.046732 0.001800 NO RMS Displacement 0.014575 0.001200 NO Predicted change in Energy=-1.986056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505467 -0.192829 0.986641 2 6 0 0.618016 0.123002 -0.008140 3 6 0 2.054726 -0.123649 0.507045 4 6 0 2.290307 0.193144 1.988791 5 1 0 3.341869 0.034997 2.254645 6 1 0 2.043811 1.235920 2.227465 7 1 0 1.685614 -0.447299 2.639252 8 1 0 2.757170 0.448924 -0.112075 9 1 0 2.310042 -1.181400 0.347641 10 1 0 0.468353 -0.449578 -0.932426 11 1 0 0.523029 1.180732 -0.293971 12 1 0 -1.486361 -0.030564 0.525172 13 1 0 -0.469841 -1.236549 1.324976 14 1 0 -0.448458 0.445149 1.874690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533478 0.000000 3 C 2.605645 1.546087 0.000000 4 C 2.994934 2.605611 1.533437 0.000000 5 H 4.057306 3.542219 2.176238 1.096117 0.000000 6 H 3.174868 2.875657 2.192804 1.097773 1.768590 7 H 2.756214 2.910961 2.187990 1.094952 1.767403 8 H 3.501975 2.166335 1.097533 2.167262 2.472766 9 H 3.051670 2.165871 1.099743 2.140826 2.486152 10 H 2.167271 1.097521 2.166768 3.502301 4.318486 11 H 2.141131 1.099780 2.165440 3.051165 3.969132 12 H 1.096101 2.176329 3.542357 4.056532 5.129053 13 H 1.097767 2.192945 2.877672 3.178536 4.124348 14 H 1.094941 2.187737 2.908593 2.752700 3.831341 6 7 8 9 10 6 H 0.000000 7 H 1.769492 0.000000 8 H 2.569376 3.085653 0.000000 9 H 3.073768 2.486021 1.751918 0.000000 10 H 3.912529 3.773409 2.592096 2.359227 0.000000 11 H 2.945075 3.550477 2.357969 3.030635 1.751720 12 H 4.118726 3.834636 4.317818 3.970972 2.474080 13 H 3.639511 2.645038 3.914018 2.947198 2.568150 14 H 2.638404 2.436243 3.771380 3.547797 3.085608 11 12 13 14 11 H 0.000000 12 H 2.485132 0.000000 13 H 3.074090 1.768446 0.000000 14 H 2.487562 1.767695 1.769393 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2769880 5.0998706 4.0371561 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2353015455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000787 0.002049 0.002020 Rot= 1.000000 -0.000131 0.000008 0.000384 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453847809 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111682 -0.003633108 -0.001274885 2 6 0.000650580 0.006794512 0.001515042 3 6 -0.001492037 -0.006795460 0.000798075 4 6 0.000908931 0.003667619 -0.000910210 5 1 0.000005677 0.000007699 -0.000013882 6 1 0.000027241 -0.000011230 -0.000021205 7 1 0.000019931 0.000030823 0.000004514 8 1 0.000007534 0.000012621 0.000036929 9 1 0.000024523 -0.000043316 -0.000075259 10 1 -0.000005774 -0.000036669 0.000029512 11 1 0.000006278 0.000037169 -0.000043049 12 1 0.000010333 0.000009637 -0.000011027 13 1 0.000006761 -0.000004238 -0.000012390 14 1 -0.000058295 -0.000036061 -0.000022165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795460 RMS 0.001745011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003515658 RMS 0.000752806 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.99D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 4.0363D+00 4.1955D-01 Trust test= 1.00D+00 RLast= 1.40D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00323 0.01368 0.03362 0.04125 Eigenvalues --- 0.04193 0.04745 0.04825 0.04884 0.04942 Eigenvalues --- 0.07326 0.07534 0.10702 0.10992 0.12655 Eigenvalues --- 0.12771 0.13839 0.15120 0.16009 0.16194 Eigenvalues --- 0.21495 0.22592 0.28857 0.29157 0.31103 Eigenvalues --- 0.32881 0.33159 0.33292 0.33333 0.33533 Eigenvalues --- 0.33653 0.33892 0.34010 0.34415 0.34682 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.03438993D-07 EMin= 2.52862671D-03 Quartic linear search produced a step of 0.02590. Iteration 1 RMS(Cart)= 0.00098748 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89785 0.00001 0.00000 0.00002 0.00003 2.89788 R2 2.07133 0.00000 0.00000 0.00001 0.00001 2.07134 R3 2.07448 0.00000 0.00000 0.00000 -0.00001 2.07447 R4 2.06914 -0.00004 0.00000 -0.00011 -0.00012 2.06902 R5 2.92168 -0.00002 0.00009 -0.00019 -0.00009 2.92159 R6 2.07401 -0.00001 -0.00001 0.00001 0.00000 2.07401 R7 2.07828 0.00005 -0.00001 0.00011 0.00010 2.07839 R8 2.89778 0.00000 0.00000 -0.00004 -0.00004 2.89774 R9 2.07404 -0.00001 -0.00001 0.00002 0.00001 2.07405 R10 2.07821 0.00006 -0.00001 0.00017 0.00016 2.07837 R11 2.07136 0.00000 0.00000 0.00002 0.00002 2.07138 R12 2.07449 -0.00002 0.00000 -0.00007 -0.00007 2.07442 R13 2.06916 -0.00003 0.00000 -0.00007 -0.00007 2.06909 A1 1.93054 -0.00004 -0.00002 -0.00032 -0.00034 1.93019 A2 1.95193 -0.00003 0.00005 -0.00032 -0.00027 1.95166 A3 1.94764 0.00009 -0.00003 0.00082 0.00079 1.94842 A4 1.87502 0.00002 -0.00001 -0.00003 -0.00004 1.87497 A5 1.87737 -0.00003 0.00001 -0.00023 -0.00021 1.87716 A6 1.87792 -0.00002 0.00000 0.00006 0.00006 1.87798 A7 2.01727 0.00006 0.00008 0.00012 0.00020 2.01747 A8 1.91661 -0.00139 -0.00061 -0.00008 -0.00069 1.91592 A9 1.87906 0.00137 0.00055 -0.00008 0.00047 1.87952 A10 1.90087 0.00004 0.00006 -0.00038 -0.00033 1.90054 A11 1.89684 -0.00005 -0.00003 0.00034 0.00030 1.89714 A12 1.84533 0.00000 -0.00004 0.00010 0.00007 1.84540 A13 2.01727 0.00005 0.00009 0.00017 0.00025 2.01753 A14 1.90027 0.00007 0.00005 -0.00009 -0.00004 1.90023 A15 1.89745 -0.00007 -0.00003 0.00001 -0.00002 1.89743 A16 1.91663 -0.00141 -0.00061 -0.00012 -0.00073 1.91590 A17 1.87874 0.00141 0.00054 0.00021 0.00074 1.87948 A18 1.84566 -0.00002 -0.00003 -0.00021 -0.00023 1.84543 A19 1.93044 -0.00003 -0.00003 -0.00025 -0.00028 1.93017 A20 1.95178 -0.00002 0.00005 -0.00034 -0.00029 1.95149 A21 1.94803 0.00005 -0.00002 0.00055 0.00053 1.94856 A22 1.87521 0.00000 -0.00001 -0.00017 -0.00018 1.87503 A23 1.87689 0.00000 0.00000 0.00008 0.00008 1.87697 A24 1.87805 0.00000 0.00000 0.00013 0.00013 1.87818 D1 -3.09941 0.00069 0.00005 0.00066 0.00071 -3.09870 D2 -0.94095 -0.00035 -0.00031 0.00017 -0.00014 -0.94109 D3 1.06014 -0.00033 -0.00037 0.00020 -0.00016 1.05998 D4 -1.01022 0.00067 0.00006 0.00019 0.00025 -1.00997 D5 1.14825 -0.00037 -0.00031 -0.00030 -0.00061 1.14764 D6 -3.13384 -0.00035 -0.00036 -0.00027 -0.00063 -3.13447 D7 1.09444 0.00070 0.00007 0.00062 0.00069 1.09513 D8 -3.03028 -0.00035 -0.00030 0.00013 -0.00017 -3.03045 D9 -1.02919 -0.00032 -0.00035 0.00017 -0.00019 -1.02938 D10 -0.62832 -0.00352 0.00000 0.00000 0.00000 -0.62832 D11 -2.79457 -0.00173 0.00071 0.00011 0.00082 -2.79375 D12 1.48580 -0.00171 0.00073 0.00039 0.00113 1.48693 D13 -2.79502 -0.00173 0.00071 0.00034 0.00104 -2.79397 D14 1.32192 0.00005 0.00142 0.00044 0.00186 1.32378 D15 -0.68090 0.00008 0.00144 0.00073 0.00217 -0.67873 D16 1.48575 -0.00172 0.00074 0.00023 0.00097 1.48672 D17 -0.68050 0.00006 0.00145 0.00034 0.00179 -0.67871 D18 -2.68332 0.00009 0.00148 0.00063 0.00210 -2.68122 D19 -3.09508 0.00068 0.00007 -0.00146 -0.00139 -3.09647 D20 -1.00580 0.00066 0.00008 -0.00206 -0.00199 -1.00779 D21 1.09918 0.00067 0.00010 -0.00175 -0.00165 1.09753 D22 -0.93739 -0.00034 -0.00030 -0.00155 -0.00185 -0.93924 D23 1.15189 -0.00036 -0.00029 -0.00216 -0.00244 1.14944 D24 -3.02631 -0.00035 -0.00027 -0.00184 -0.00211 -3.02842 D25 1.06393 -0.00032 -0.00035 -0.00174 -0.00209 1.06183 D26 -3.12998 -0.00035 -0.00034 -0.00235 -0.00269 -3.13268 D27 -1.02500 -0.00033 -0.00032 -0.00203 -0.00236 -1.02736 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004085 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-3.086984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505722 -0.192838 0.986679 2 6 0 0.617932 0.123141 -0.007884 3 6 0 2.054625 -0.123475 0.507217 4 6 0 2.290586 0.193000 1.988950 5 1 0 3.342001 0.033370 2.254548 6 1 0 2.045973 1.236279 2.227184 7 1 0 1.685071 -0.446172 2.639830 8 1 0 2.756909 0.449921 -0.111333 9 1 0 2.310437 -1.181004 0.346563 10 1 0 0.468275 -0.450281 -0.931648 11 1 0 0.522839 1.180680 -0.294600 12 1 0 -1.486386 -0.031102 0.524520 13 1 0 -0.469756 -1.236582 1.324892 14 1 0 -0.449972 0.445064 1.874786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533491 0.000000 3 C 2.605776 1.546039 0.000000 4 C 2.995456 2.605763 1.533417 0.000000 5 H 4.057540 3.542204 2.176030 1.096128 0.000000 6 H 3.176850 2.876440 2.192554 1.097734 1.768453 7 H 2.756203 2.910892 2.188319 1.094913 1.767433 8 H 3.501932 2.166266 1.097538 2.166715 2.472497 9 H 3.052371 2.165872 1.099825 2.141429 2.485807 10 H 2.166777 1.097520 2.166481 3.502074 4.317877 11 H 2.141533 1.099835 2.165664 3.052055 3.970157 12 H 1.096107 2.176097 3.542258 4.057129 5.129373 13 H 1.097763 2.192761 2.877516 3.178705 4.123897 14 H 1.094880 2.188264 2.909723 2.754492 3.833115 6 7 8 9 10 6 H 0.000000 7 H 1.769511 0.000000 8 H 2.567577 3.085565 0.000000 9 H 3.074074 2.487997 1.751833 0.000000 10 H 3.913034 3.773071 2.592513 2.358249 0.000000 11 H 2.946595 3.550817 2.357682 3.030535 1.751810 12 H 4.121029 3.834704 4.317550 3.971121 2.473223 13 H 3.641162 2.645200 3.913872 2.947827 2.567128 14 H 2.641959 2.436801 3.772105 3.549566 3.085594 11 12 13 14 11 H 0.000000 12 H 2.485227 0.000000 13 H 3.074272 1.768421 0.000000 14 H 2.488720 1.767514 1.769380 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2787974 5.0984456 4.0364194 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2306470419 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000073 0.000148 0.000208 Rot= 1.000000 -0.000029 -0.000008 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453848117 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146361 -0.003644469 -0.001328832 2 6 0.000618920 0.006756080 0.001494014 3 6 -0.001427483 -0.006760860 0.000765714 4 6 0.000956740 0.003642990 -0.000932493 5 1 -0.000001536 0.000002565 0.000002091 6 1 -0.000003802 0.000003827 -0.000002563 7 1 0.000001566 0.000004416 0.000001074 8 1 0.000001808 -0.000002578 0.000002223 9 1 0.000001081 0.000001366 0.000003337 10 1 -0.000001659 -0.000000916 0.000000630 11 1 0.000000479 -0.000001647 -0.000003749 12 1 0.000000609 -0.000000984 -0.000002664 13 1 0.000001633 -0.000001314 0.000001365 14 1 -0.000001995 0.000001525 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760860 RMS 0.001736984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458961 RMS 0.000740264 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.08D-07 DEPred=-3.09D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 8.06D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00254 0.00325 0.01359 0.03363 0.04129 Eigenvalues --- 0.04189 0.04742 0.04833 0.04887 0.04934 Eigenvalues --- 0.07321 0.07535 0.10668 0.10922 0.12658 Eigenvalues --- 0.12771 0.13833 0.15138 0.15954 0.16199 Eigenvalues --- 0.21499 0.22753 0.28884 0.29159 0.31105 Eigenvalues --- 0.32858 0.33159 0.33289 0.33341 0.33536 Eigenvalues --- 0.33654 0.33884 0.34005 0.34423 0.34699 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.10947714D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99073 0.00927 Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 0.00000 0.00000 -0.00001 -0.00001 2.89787 R2 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R3 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 R4 2.06902 0.00000 0.00000 0.00000 0.00001 2.06903 R5 2.92159 0.00001 0.00000 0.00002 0.00002 2.92161 R6 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R7 2.07839 0.00000 0.00000 0.00001 0.00000 2.07839 R8 2.89774 0.00000 0.00000 -0.00001 -0.00001 2.89773 R9 2.07405 0.00000 0.00000 0.00000 0.00000 2.07404 R10 2.07837 0.00000 0.00000 0.00000 0.00000 2.07836 R11 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R12 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 R13 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06908 A1 1.93019 0.00000 0.00000 -0.00002 -0.00001 1.93018 A2 1.95166 0.00000 0.00000 -0.00001 0.00000 1.95166 A3 1.94842 0.00000 -0.00001 0.00002 0.00001 1.94844 A4 1.87497 0.00000 0.00000 0.00001 0.00001 1.87499 A5 1.87716 0.00000 0.00000 -0.00001 -0.00001 1.87715 A6 1.87798 0.00000 0.00000 0.00000 0.00000 1.87798 A7 2.01747 0.00001 0.00000 -0.00001 -0.00001 2.01745 A8 1.91592 -0.00135 0.00001 -0.00002 -0.00001 1.91591 A9 1.87952 0.00136 0.00000 0.00001 0.00001 1.87953 A10 1.90054 0.00006 0.00000 0.00004 0.00005 1.90059 A11 1.89714 -0.00004 0.00000 -0.00001 -0.00001 1.89713 A12 1.84540 -0.00001 0.00000 -0.00002 -0.00002 1.84539 A13 2.01753 0.00001 0.00000 -0.00002 -0.00002 2.01750 A14 1.90023 0.00005 0.00000 0.00003 0.00003 1.90026 A15 1.89743 -0.00004 0.00000 0.00000 0.00000 1.89743 A16 1.91590 -0.00135 0.00001 -0.00001 -0.00001 1.91590 A17 1.87948 0.00136 -0.00001 0.00002 0.00001 1.87949 A18 1.84543 -0.00001 0.00000 -0.00001 -0.00001 1.84542 A19 1.93017 0.00000 0.00000 0.00000 0.00001 1.93017 A20 1.95149 0.00000 0.00000 -0.00002 -0.00002 1.95148 A21 1.94856 0.00000 0.00000 0.00002 0.00001 1.94857 A22 1.87503 0.00000 0.00000 0.00001 0.00001 1.87505 A23 1.87697 0.00000 0.00000 -0.00002 -0.00002 1.87695 A24 1.87818 0.00000 0.00000 0.00000 0.00000 1.87817 D1 -3.09870 0.00067 -0.00001 -0.00004 -0.00004 -3.09874 D2 -0.94109 -0.00035 0.00000 0.00000 0.00000 -0.94109 D3 1.05998 -0.00032 0.00000 -0.00002 -0.00002 1.05996 D4 -1.00997 0.00067 0.00000 -0.00004 -0.00004 -1.01001 D5 1.14764 -0.00035 0.00001 0.00000 0.00000 1.14765 D6 -3.13447 -0.00032 0.00001 -0.00002 -0.00002 -3.13449 D7 1.09513 0.00067 -0.00001 -0.00003 -0.00003 1.09509 D8 -3.03045 -0.00035 0.00000 0.00001 0.00001 -3.03044 D9 -1.02938 -0.00032 0.00000 -0.00001 -0.00001 -1.02939 D10 -0.62832 -0.00346 0.00000 0.00000 0.00000 -0.62832 D11 -2.79375 -0.00171 -0.00001 0.00001 0.00000 -2.79375 D12 1.48693 -0.00171 -0.00001 0.00000 -0.00001 1.48692 D13 -2.79397 -0.00171 -0.00001 -0.00001 -0.00002 -2.79399 D14 1.32378 0.00003 -0.00002 0.00001 -0.00001 1.32377 D15 -0.67873 0.00004 -0.00002 0.00000 -0.00002 -0.67875 D16 1.48672 -0.00171 -0.00001 0.00000 -0.00001 1.48671 D17 -0.67871 0.00004 -0.00002 0.00001 -0.00001 -0.67872 D18 -2.68122 0.00005 -0.00002 0.00000 -0.00002 -2.68123 D19 -3.09647 0.00067 0.00001 0.00006 0.00008 -3.09639 D20 -1.00779 0.00067 0.00002 0.00007 0.00009 -1.00770 D21 1.09753 0.00067 0.00002 0.00007 0.00008 1.09762 D22 -0.93924 -0.00035 0.00002 0.00007 0.00009 -0.93915 D23 1.14944 -0.00035 0.00002 0.00008 0.00010 1.14954 D24 -3.02842 -0.00035 0.00002 0.00008 0.00010 -3.02833 D25 1.06183 -0.00032 0.00002 0.00006 0.00008 1.06192 D26 -3.13268 -0.00032 0.00002 0.00007 0.00010 -3.13258 D27 -1.02736 -0.00032 0.00002 0.00007 0.00009 -1.02726 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-5.183239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0977 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.5918 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.8219 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6365 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4282 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5535 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6004 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5924 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.774 -DE/DX = -0.0014 ! ! A9 A(1,2,11) 107.6888 -DE/DX = 0.0014 ! ! A10 A(3,2,10) 108.8929 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.6981 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.7339 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5958 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.8753 -DE/DX = 0.0001 ! ! A15 A(2,3,9) 108.7147 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7731 -DE/DX = -0.0014 ! ! A17 A(4,3,9) 107.6863 -DE/DX = 0.0014 ! ! A18 A(8,3,9) 105.7353 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5904 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8122 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6442 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4315 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5425 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6116 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -177.5424 -DE/DX = 0.0007 ! ! D2 D(12,1,2,10) -53.9205 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 60.7324 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -57.8668 -DE/DX = 0.0007 ! ! D5 D(13,1,2,10) 65.7551 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) -179.592 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 62.7461 -DE/DX = 0.0007 ! ! D8 D(14,1,2,10) -173.632 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -58.9791 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -36.0002 -DE/DX = -0.0035 ! ! D11 D(1,2,3,8) -160.0701 -DE/DX = -0.0017 ! ! D12 D(1,2,3,9) 85.1946 -DE/DX = -0.0017 ! ! D13 D(10,2,3,4) -160.083 -DE/DX = -0.0017 ! ! D14 D(10,2,3,8) 75.8471 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -38.8882 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 85.1828 -DE/DX = -0.0017 ! ! D17 D(11,2,3,8) -38.8871 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -153.6225 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.4144 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -57.742 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 62.8839 -DE/DX = 0.0007 ! ! D22 D(8,3,4,5) -53.8142 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 65.8582 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -173.5159 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 60.8385 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) -179.4891 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -58.8632 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00869995 RMS(Int)= 0.00637557 Iteration 2 RMS(Cart)= 0.00004359 RMS(Int)= 0.00637549 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637549 Iteration 1 RMS(Cart)= 0.00573124 RMS(Int)= 0.00420099 Iteration 2 RMS(Cart)= 0.00377674 RMS(Int)= 0.00464866 Iteration 3 RMS(Cart)= 0.00248883 RMS(Int)= 0.00534392 Iteration 4 RMS(Cart)= 0.00164017 RMS(Int)= 0.00591776 Iteration 5 RMS(Cart)= 0.00108091 RMS(Int)= 0.00633224 Iteration 6 RMS(Cart)= 0.00071236 RMS(Int)= 0.00661808 Iteration 7 RMS(Cart)= 0.00046948 RMS(Int)= 0.00681125 Iteration 8 RMS(Cart)= 0.00030941 RMS(Int)= 0.00694045 Iteration 9 RMS(Cart)= 0.00020392 RMS(Int)= 0.00702637 Iteration 10 RMS(Cart)= 0.00013440 RMS(Int)= 0.00708333 Iteration 11 RMS(Cart)= 0.00008858 RMS(Int)= 0.00712100 Iteration 12 RMS(Cart)= 0.00005838 RMS(Int)= 0.00714589 Iteration 13 RMS(Cart)= 0.00003847 RMS(Int)= 0.00716232 Iteration 14 RMS(Cart)= 0.00002536 RMS(Int)= 0.00717315 Iteration 15 RMS(Cart)= 0.00001671 RMS(Int)= 0.00718030 Iteration 16 RMS(Cart)= 0.00001101 RMS(Int)= 0.00718501 Iteration 17 RMS(Cart)= 0.00000726 RMS(Int)= 0.00718812 Iteration 18 RMS(Cart)= 0.00000478 RMS(Int)= 0.00719017 Iteration 19 RMS(Cart)= 0.00000315 RMS(Int)= 0.00719152 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00719241 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00719300 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00719338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497457 -0.178385 0.994042 2 6 0 0.619001 0.109505 -0.017055 3 6 0 2.059639 -0.109868 0.499451 4 6 0 2.279523 0.178554 1.989388 5 1 0 3.331312 0.029659 2.259719 6 1 0 2.016769 1.212615 2.247800 7 1 0 1.679273 -0.483718 2.621845 8 1 0 2.751435 0.471665 -0.123317 9 1 0 2.333576 -1.163915 0.345865 10 1 0 0.480099 -0.472050 -0.937415 11 1 0 0.505441 1.163574 -0.309833 12 1 0 -1.481394 -0.027236 0.535253 13 1 0 -0.460417 -1.212970 1.359313 14 1 0 -0.433993 0.482570 1.864650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533518 0.000000 3 C 2.605390 1.546072 0.000000 4 C 2.971488 2.605363 1.533444 0.000000 5 H 4.037907 3.542133 2.176044 1.096134 0.000000 6 H 3.134984 2.881002 2.192607 1.097769 1.768488 7 H 2.735164 2.905148 2.188379 1.094946 1.767463 8 H 3.496621 2.165577 1.097543 2.184522 2.492085 9 H 3.066944 2.166350 1.099838 2.122808 2.466361 10 H 2.184578 1.097526 2.165804 3.496768 4.313096 11 H 2.122911 1.099853 2.166132 3.066602 3.984207 12 H 1.096114 2.176098 3.542178 4.037494 5.112647 13 H 1.097797 2.192822 2.882165 3.136974 4.090485 14 H 1.094919 2.188330 2.903955 2.733341 3.812968 6 7 8 9 10 6 H 0.000000 7 H 1.769564 0.000000 8 H 2.590548 3.098097 0.000000 9 H 3.060330 2.463913 1.752101 0.000000 10 H 3.917275 3.755860 2.590815 2.358147 0.000000 11 H 2.971195 3.561767 2.357545 3.031373 1.752076 12 H 4.087443 3.814716 4.312709 3.985210 2.492802 13 H 3.579011 2.589221 3.918185 2.972520 2.590075 14 H 2.585730 2.443962 3.754875 3.560485 3.098134 11 12 13 14 11 H 0.000000 12 H 2.465707 0.000000 13 H 3.060537 1.768455 0.000000 14 H 2.464686 1.767555 1.769440 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1819451 5.1585112 4.0484562 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3424302247 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.85D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000917 0.003467 -0.002539 Rot= 1.000000 -0.000230 0.000000 0.000646 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452991629 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641039 -0.006502147 -0.002183022 2 6 0.000496259 0.010382335 0.002617298 3 6 -0.002066051 -0.010396140 0.001769228 4 6 0.001870588 0.006507324 -0.001346572 5 1 0.000022001 0.000038927 -0.000020858 6 1 0.000167325 0.000040687 0.000479389 7 1 0.000021528 -0.000008278 -0.000475115 8 1 0.000524584 0.000599713 0.001769811 9 1 -0.000199184 -0.000116571 -0.002025075 10 1 -0.001524593 -0.000603861 0.001038834 11 1 0.001444407 0.000114842 -0.001440443 12 1 -0.000002754 -0.000039191 -0.000035788 13 1 -0.000422025 -0.000037481 0.000253595 14 1 0.000308955 0.000019841 -0.000401282 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396140 RMS 0.002854968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005839409 RMS 0.001397032 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00325 0.01361 0.03361 0.04120 Eigenvalues --- 0.04192 0.04742 0.04833 0.04886 0.04934 Eigenvalues --- 0.07320 0.07524 0.10668 0.10918 0.12658 Eigenvalues --- 0.12771 0.13822 0.15140 0.15956 0.16193 Eigenvalues --- 0.21474 0.22748 0.28890 0.29160 0.31078 Eigenvalues --- 0.32859 0.33159 0.33290 0.33342 0.33537 Eigenvalues --- 0.33655 0.33881 0.34005 0.34419 0.34702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01875001D-04 EMin= 2.54426453D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01496314 RMS(Int)= 0.00020288 Iteration 2 RMS(Cart)= 0.00021858 RMS(Int)= 0.00006067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006067 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 0.00022 0.00000 0.00012 0.00012 2.89805 R2 2.07135 0.00001 0.00000 0.00004 0.00004 2.07140 R3 2.07454 0.00011 0.00000 -0.00022 -0.00022 2.07432 R4 2.06910 -0.00029 0.00000 -0.00012 -0.00012 2.06898 R5 2.92165 0.00084 0.00000 0.00392 0.00392 2.92557 R6 2.07402 -0.00036 0.00000 -0.00038 -0.00038 2.07364 R7 2.07842 0.00035 0.00000 -0.00011 -0.00011 2.07831 R8 2.89779 0.00021 0.00000 0.00003 0.00003 2.89781 R9 2.07406 -0.00035 0.00000 -0.00034 -0.00034 2.07372 R10 2.07839 0.00034 0.00000 -0.00027 -0.00027 2.07813 R11 2.07139 0.00001 0.00000 0.00001 0.00001 2.07141 R12 2.07448 0.00011 0.00000 -0.00018 -0.00018 2.07430 R13 2.06915 -0.00028 0.00000 -0.00022 -0.00022 2.06893 A1 1.93015 -0.00006 0.00000 -0.00142 -0.00142 1.92874 A2 1.95168 0.00083 0.00000 0.00157 0.00157 1.95324 A3 1.94844 -0.00073 0.00000 -0.00022 -0.00022 1.94822 A4 1.87498 -0.00029 0.00000 -0.00022 -0.00022 1.87475 A5 1.87717 0.00026 0.00000 0.00019 0.00019 1.87736 A6 1.87798 -0.00001 0.00000 0.00009 0.00009 1.87807 A7 2.01693 0.00113 0.00000 0.00343 0.00332 2.02025 A8 1.94044 -0.00371 0.00000 -0.02444 -0.02439 1.91605 A9 1.85486 0.00305 0.00000 0.02140 0.02140 1.87626 A10 1.89958 0.00090 0.00000 0.00289 0.00279 1.90237 A11 1.89771 -0.00142 0.00000 -0.00106 -0.00122 1.89649 A12 1.84578 0.00002 0.00000 -0.00179 -0.00165 1.84413 A13 2.01698 0.00117 0.00000 0.00361 0.00350 2.02047 A14 1.89926 0.00089 0.00000 0.00266 0.00257 1.90183 A15 1.89802 -0.00143 0.00000 -0.00093 -0.00110 1.89692 A16 1.94044 -0.00372 0.00000 -0.02451 -0.02446 1.91598 A17 1.85482 0.00304 0.00000 0.02137 0.02137 1.87619 A18 1.84581 0.00003 0.00000 -0.00179 -0.00164 1.84417 A19 1.93015 -0.00007 0.00000 -0.00127 -0.00127 1.92888 A20 1.95150 0.00085 0.00000 0.00165 0.00165 1.95315 A21 1.94857 -0.00069 0.00000 -0.00002 -0.00002 1.94855 A22 1.87504 -0.00030 0.00000 -0.00031 -0.00031 1.87472 A23 1.87697 0.00024 0.00000 0.00001 0.00001 1.87698 A24 1.87817 -0.00004 0.00000 -0.00010 -0.00011 1.87807 D1 -3.11094 0.00060 0.00000 0.00117 0.00118 -3.10976 D2 -0.93465 -0.00041 0.00000 -0.01291 -0.01283 -0.94748 D3 1.06571 -0.00053 0.00000 -0.01523 -0.01532 1.05039 D4 -1.02222 0.00074 0.00000 0.00097 0.00098 -1.02124 D5 1.15407 -0.00027 0.00000 -0.01311 -0.01303 1.14104 D6 -3.12875 -0.00039 0.00000 -0.01543 -0.01553 3.13891 D7 1.08289 0.00079 0.00000 0.00202 0.00204 1.08493 D8 -3.02400 -0.00022 0.00000 -0.01205 -0.01198 -3.03598 D9 -1.02364 -0.00033 0.00000 -0.01438 -0.01447 -1.03811 D10 -0.56549 -0.00584 0.00000 0.00000 0.00000 -0.56549 D11 -2.76256 -0.00246 0.00000 0.02805 0.02806 -2.73450 D12 1.51786 -0.00221 0.00000 0.02924 0.02923 1.54709 D13 -2.76281 -0.00247 0.00000 0.02791 0.02793 -2.73488 D14 1.32330 0.00091 0.00000 0.05595 0.05599 1.37929 D15 -0.67946 0.00117 0.00000 0.05715 0.05716 -0.62230 D16 1.51765 -0.00222 0.00000 0.02906 0.02904 1.54670 D17 -0.67942 0.00116 0.00000 0.05710 0.05711 -0.62231 D18 -2.68218 0.00142 0.00000 0.05830 0.05828 -2.62390 D19 -3.10859 0.00060 0.00000 0.00208 0.00210 -3.10649 D20 -1.01992 0.00074 0.00000 0.00192 0.00194 -1.01798 D21 1.08541 0.00080 0.00000 0.00293 0.00295 1.08836 D22 -0.93270 -0.00041 0.00000 -0.01221 -0.01214 -0.94484 D23 1.15597 -0.00027 0.00000 -0.01237 -0.01230 1.14367 D24 -3.02189 -0.00021 0.00000 -0.01137 -0.01129 -3.03318 D25 1.06767 -0.00053 0.00000 -0.01458 -0.01468 1.05300 D26 -3.12684 -0.00040 0.00000 -0.01474 -0.01483 3.14151 D27 -1.02151 -0.00033 0.00000 -0.01373 -0.01383 -1.03534 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.047270 0.001800 NO RMS Displacement 0.014925 0.001200 NO Predicted change in Energy=-2.050293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503173 -0.175902 0.992942 2 6 0 0.617076 0.110104 -0.014590 3 6 0 2.059457 -0.110644 0.502673 4 6 0 2.284612 0.176083 1.992165 5 1 0 3.337756 0.027122 2.257162 6 1 0 2.022839 1.209309 2.254476 7 1 0 1.687761 -0.487824 2.625921 8 1 0 2.750656 0.491960 -0.100086 9 1 0 2.342502 -1.157652 0.321031 10 1 0 0.465818 -0.492471 -0.919102 11 1 0 0.514485 1.157224 -0.334847 12 1 0 -1.484713 -0.023819 0.529298 13 1 0 -0.469868 -1.209860 1.359998 14 1 0 -0.442398 0.486370 1.862664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533584 0.000000 3 C 2.609922 1.548145 0.000000 4 C 2.982296 2.609999 1.533458 0.000000 5 H 4.048729 3.545398 2.175146 1.096141 0.000000 6 H 3.144999 2.886707 2.193724 1.097673 1.768214 7 H 2.750292 2.911388 2.188288 1.094830 1.767381 8 H 3.496878 2.169167 1.097363 2.166677 2.473334 9 H 3.084342 2.167243 1.099697 2.138899 2.478472 10 H 2.166812 1.097323 2.169544 3.497207 4.313544 11 H 2.139130 1.099795 2.166995 3.083986 3.995811 12 H 1.096136 2.175147 3.545333 4.048179 5.122921 13 H 1.097683 2.193911 2.888039 3.147640 4.102808 14 H 1.094858 2.188183 2.909515 2.747659 3.828329 6 7 8 9 10 6 H 0.000000 7 H 1.769324 0.000000 8 H 2.566762 3.085585 0.000000 9 H 3.072929 2.487946 1.750757 0.000000 10 H 3.923260 3.749714 2.619232 2.345706 0.000000 11 H 2.997072 3.584537 2.344813 3.021667 1.750776 12 H 4.098752 3.830890 4.312830 3.997064 2.474282 13 H 3.586929 2.603701 3.924260 2.998601 2.566019 14 H 2.598760 2.463573 3.748067 3.582612 3.085646 11 12 13 14 11 H 0.000000 12 H 2.477579 0.000000 13 H 3.073196 1.768237 0.000000 14 H 2.488920 1.767647 1.769357 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2121693 5.1271281 4.0318227 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2184337707 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000750 0.001945 0.002036 Rot= 1.000000 -0.000122 0.000003 0.000378 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.453196235 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193764 -0.003891163 -0.001251343 2 6 0.000655662 0.007418034 0.001436149 3 6 -0.001419584 -0.007374199 0.000701374 4 6 0.000937200 0.003939936 -0.000866546 5 1 0.000004086 0.000021164 0.000002795 6 1 0.000019644 -0.000006512 0.000008554 7 1 -0.000040740 -0.000016938 0.000008426 8 1 -0.000037413 0.000056641 -0.000001529 9 1 0.000004735 -0.000006872 -0.000039784 10 1 0.000047735 -0.000074482 0.000027853 11 1 0.000016696 -0.000045529 -0.000019990 12 1 -0.000003992 -0.000025052 0.000017493 13 1 -0.000008822 0.000012311 -0.000002039 14 1 0.000018556 -0.000007340 -0.000021413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007418034 RMS 0.001879242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650431 RMS 0.000781555 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.05D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.0363D+00 4.3206D-01 Trust test= 9.98D-01 RLast= 1.44D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00325 0.01337 0.03361 0.04129 Eigenvalues --- 0.04194 0.04741 0.04835 0.04888 0.04935 Eigenvalues --- 0.07330 0.07541 0.10729 0.10997 0.12658 Eigenvalues --- 0.12771 0.13833 0.15153 0.15910 0.16200 Eigenvalues --- 0.21499 0.22719 0.28892 0.29168 0.31107 Eigenvalues --- 0.32866 0.33159 0.33288 0.33342 0.33539 Eigenvalues --- 0.33658 0.33887 0.34014 0.34422 0.34695 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.86094409D-07 EMin= 2.54460394D-03 Quartic linear search produced a step of 0.02217. Iteration 1 RMS(Cart)= 0.00075501 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89805 0.00004 0.00000 0.00014 0.00014 2.89819 R2 2.07140 -0.00001 0.00000 -0.00004 -0.00004 2.07136 R3 2.07432 -0.00001 0.00000 -0.00004 -0.00004 2.07428 R4 2.06898 -0.00002 0.00000 -0.00003 -0.00004 2.06894 R5 2.92557 -0.00007 0.00009 -0.00020 -0.00012 2.92545 R6 2.07364 0.00001 -0.00001 0.00007 0.00006 2.07370 R7 2.07831 -0.00004 0.00000 -0.00019 -0.00019 2.07812 R8 2.89781 0.00004 0.00000 0.00013 0.00013 2.89795 R9 2.07372 0.00001 -0.00001 0.00007 0.00006 2.07377 R10 2.07813 0.00001 -0.00001 -0.00002 -0.00003 2.07810 R11 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R12 2.07430 -0.00001 0.00000 -0.00004 -0.00005 2.07425 R13 2.06893 0.00004 0.00000 0.00013 0.00013 2.06905 A1 1.92874 0.00004 -0.00003 0.00037 0.00033 1.92907 A2 1.95324 0.00001 0.00003 -0.00017 -0.00014 1.95311 A3 1.94822 -0.00003 0.00000 -0.00015 -0.00016 1.94806 A4 1.87475 -0.00002 0.00000 -0.00011 -0.00011 1.87464 A5 1.87736 0.00000 0.00000 0.00011 0.00012 1.87748 A6 1.87807 0.00001 0.00000 -0.00005 -0.00005 1.87802 A7 2.02025 0.00004 0.00007 -0.00003 0.00004 2.02029 A8 1.91605 -0.00140 -0.00054 0.00014 -0.00040 1.91566 A9 1.87626 0.00143 0.00047 0.00014 0.00061 1.87687 A10 1.90237 0.00000 0.00006 -0.00102 -0.00096 1.90141 A11 1.89649 -0.00003 -0.00003 0.00050 0.00047 1.89695 A12 1.84413 0.00000 -0.00004 0.00034 0.00031 1.84444 A13 2.02047 0.00004 0.00008 0.00009 0.00016 2.02064 A14 1.90183 0.00001 0.00006 -0.00076 -0.00070 1.90112 A15 1.89692 -0.00005 -0.00002 0.00022 0.00019 1.89711 A16 1.91598 -0.00142 -0.00054 0.00011 -0.00043 1.91555 A17 1.87619 0.00144 0.00047 0.00014 0.00061 1.87680 A18 1.84417 0.00000 -0.00004 0.00024 0.00021 1.84438 A19 1.92888 0.00001 -0.00003 0.00008 0.00006 1.92894 A20 1.95315 0.00003 0.00004 0.00000 0.00003 1.95318 A21 1.94855 -0.00003 0.00000 -0.00011 -0.00011 1.94844 A22 1.87472 -0.00002 -0.00001 -0.00013 -0.00014 1.87459 A23 1.87698 0.00002 0.00000 0.00016 0.00016 1.87714 A24 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 D1 -3.10976 0.00074 0.00003 0.00093 0.00096 -3.10880 D2 -0.94748 -0.00039 -0.00028 -0.00035 -0.00063 -0.94811 D3 1.05039 -0.00034 -0.00034 0.00021 -0.00014 1.05025 D4 -1.02124 0.00074 0.00002 0.00093 0.00095 -1.02029 D5 1.14104 -0.00039 -0.00029 -0.00035 -0.00064 1.14040 D6 3.13891 -0.00033 -0.00034 0.00020 -0.00014 3.13877 D7 1.08493 0.00073 0.00005 0.00064 0.00069 1.08562 D8 -3.03598 -0.00040 -0.00027 -0.00064 -0.00090 -3.03688 D9 -1.03811 -0.00035 -0.00032 -0.00008 -0.00041 -1.03851 D10 -0.56549 -0.00365 0.00000 0.00000 0.00000 -0.56549 D11 -2.73450 -0.00180 0.00062 0.00041 0.00104 -2.73346 D12 1.54709 -0.00178 0.00065 0.00041 0.00106 1.54815 D13 -2.73488 -0.00180 0.00062 0.00067 0.00129 -2.73359 D14 1.37929 0.00005 0.00124 0.00108 0.00233 1.38162 D15 -0.62230 0.00007 0.00127 0.00108 0.00235 -0.61995 D16 1.54670 -0.00178 0.00064 0.00054 0.00118 1.54788 D17 -0.62231 0.00007 0.00127 0.00095 0.00222 -0.62009 D18 -2.62390 0.00009 0.00129 0.00095 0.00224 -2.62166 D19 -3.10649 0.00073 0.00005 -0.00055 -0.00051 -3.10700 D20 -1.01798 0.00072 0.00004 -0.00066 -0.00062 -1.01860 D21 1.08836 0.00072 0.00007 -0.00074 -0.00067 1.08768 D22 -0.94484 -0.00039 -0.00027 -0.00142 -0.00169 -0.94653 D23 1.14367 -0.00039 -0.00027 -0.00153 -0.00180 1.14187 D24 -3.03318 -0.00039 -0.00025 -0.00161 -0.00185 -3.03503 D25 1.05300 -0.00034 -0.00033 -0.00100 -0.00133 1.05167 D26 3.14151 -0.00034 -0.00033 -0.00111 -0.00144 3.14007 D27 -1.03534 -0.00034 -0.00031 -0.00119 -0.00150 -1.03683 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-3.212301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503350 -0.175664 0.992934 2 6 0 0.617054 0.110380 -0.014529 3 6 0 2.059336 -0.110613 0.502719 4 6 0 2.284732 0.175791 1.992310 5 1 0 3.337777 0.026131 2.257314 6 1 0 2.023757 1.209153 2.254768 7 1 0 1.687264 -0.487794 2.625939 8 1 0 2.749928 0.493111 -0.099670 9 1 0 2.342845 -1.157293 0.320011 10 1 0 0.466312 -0.493425 -0.918346 11 1 0 0.514475 1.157067 -0.335852 12 1 0 -1.484998 -0.024417 0.529294 13 1 0 -0.469499 -1.209415 1.360455 14 1 0 -0.442821 0.486987 1.862360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533658 0.000000 3 C 2.609962 1.548083 0.000000 4 C 2.982562 2.610140 1.533529 0.000000 5 H 4.048905 3.545518 2.175250 1.096142 0.000000 6 H 3.145825 2.887183 2.193792 1.097648 1.768105 7 H 2.750076 2.911225 2.188325 1.094897 1.767540 8 H 3.496407 2.168614 1.097394 2.166444 2.473663 9 H 3.085004 2.167318 1.099681 2.139410 2.478613 10 H 2.166612 1.097355 2.168801 3.496629 4.312779 11 H 2.139583 1.099694 2.167213 3.084972 3.996819 12 H 1.096115 2.175439 3.545481 4.048624 5.123256 13 H 1.097661 2.193863 2.887574 3.147034 4.101985 14 H 1.094838 2.188122 2.909731 2.748323 3.829007 6 7 8 9 10 6 H 0.000000 7 H 1.769357 0.000000 8 H 2.565818 3.085510 0.000000 9 H 3.073300 2.489040 1.750908 0.000000 10 H 3.923399 3.748694 2.618852 2.344275 0.000000 11 H 2.998659 3.585137 2.343901 3.021482 1.750926 12 H 4.100038 3.830650 4.312543 3.997447 2.474517 13 H 3.586864 2.602655 3.923681 2.999087 2.565407 14 H 2.599907 2.463841 3.747432 3.583634 3.085458 11 12 13 14 11 H 0.000000 12 H 2.478361 0.000000 13 H 3.073418 1.768130 0.000000 14 H 2.489490 1.767690 1.769293 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2119096 5.1266624 4.0314943 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2160237501 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000057 0.000313 0.000069 Rot= 1.000000 -0.000033 0.000000 0.000031 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.453196548 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136519 -0.003844536 -0.001246865 2 6 0.000583570 0.007139734 0.001404050 3 6 -0.001347126 -0.007145195 0.000720592 4 6 0.000900749 0.003845232 -0.000873023 5 1 -0.000000223 0.000005448 0.000002319 6 1 -0.000000833 0.000003855 -0.000002195 7 1 -0.000000921 0.000006259 0.000000578 8 1 0.000004009 -0.000003116 0.000000329 9 1 -0.000001514 -0.000000132 0.000003901 10 1 -0.000001482 -0.000004171 -0.000000460 11 1 0.000003554 -0.000005167 -0.000002797 12 1 -0.000002069 -0.000002759 -0.000003138 13 1 -0.000001545 0.000001053 0.000000248 14 1 0.000000349 0.000003494 -0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.007145195 RMS 0.001821753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599296 RMS 0.000770273 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-07 DEPred=-3.21D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 7.09D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00322 0.01359 0.03363 0.04129 Eigenvalues --- 0.04197 0.04743 0.04834 0.04888 0.04941 Eigenvalues --- 0.07338 0.07542 0.10762 0.11105 0.12658 Eigenvalues --- 0.12769 0.13817 0.15151 0.15819 0.16201 Eigenvalues --- 0.21507 0.22729 0.28965 0.29179 0.31098 Eigenvalues --- 0.32852 0.33153 0.33292 0.33350 0.33534 Eigenvalues --- 0.33661 0.33885 0.34043 0.34416 0.34686 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.20131572D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97103 0.02897 Iteration 1 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89819 0.00000 0.00000 -0.00001 -0.00001 2.89818 R2 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R3 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R5 2.92545 0.00001 0.00000 0.00002 0.00003 2.92548 R6 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R7 2.07812 0.00000 0.00001 -0.00001 0.00000 2.07812 R8 2.89795 0.00000 0.00000 0.00001 0.00000 2.89795 R9 2.07377 0.00000 0.00000 0.00000 0.00000 2.07378 R10 2.07810 0.00000 0.00000 0.00000 0.00000 2.07809 R11 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R12 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R13 2.06905 0.00000 0.00000 0.00000 -0.00001 2.06905 A1 1.92907 0.00000 -0.00001 0.00001 0.00000 1.92907 A2 1.95311 0.00000 0.00000 0.00001 0.00001 1.95312 A3 1.94806 0.00000 0.00000 -0.00002 -0.00002 1.94805 A4 1.87464 0.00000 0.00000 -0.00002 -0.00001 1.87463 A5 1.87748 0.00000 0.00000 0.00001 0.00000 1.87748 A6 1.87802 0.00000 0.00000 0.00002 0.00002 1.87804 A7 2.02029 0.00001 0.00000 -0.00001 -0.00001 2.02028 A8 1.91566 -0.00140 0.00001 0.00000 0.00001 1.91567 A9 1.87687 0.00141 -0.00002 0.00002 0.00000 1.87687 A10 1.90141 0.00006 0.00003 0.00001 0.00004 1.90146 A11 1.89695 -0.00004 -0.00001 -0.00003 -0.00004 1.89691 A12 1.84444 -0.00002 -0.00001 0.00000 -0.00001 1.84443 A13 2.02064 0.00002 0.00000 0.00002 0.00001 2.02065 A14 1.90112 0.00006 0.00002 0.00001 0.00003 1.90115 A15 1.89711 -0.00004 -0.00001 -0.00003 -0.00003 1.89707 A16 1.91555 -0.00140 0.00001 -0.00001 0.00000 1.91555 A17 1.87680 0.00141 -0.00002 0.00002 0.00000 1.87680 A18 1.84438 -0.00001 -0.00001 0.00000 -0.00001 1.84437 A19 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A20 1.95318 0.00000 0.00000 0.00001 0.00001 1.95319 A21 1.94844 0.00000 0.00000 -0.00001 0.00000 1.94844 A22 1.87459 0.00000 0.00000 -0.00001 -0.00001 1.87458 A23 1.87714 0.00000 0.00000 0.00001 0.00000 1.87714 A24 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 D1 -3.10880 0.00070 -0.00003 -0.00009 -0.00011 -3.10891 D2 -0.94811 -0.00036 0.00002 -0.00007 -0.00005 -0.94817 D3 1.05025 -0.00034 0.00000 -0.00006 -0.00006 1.05020 D4 -1.02029 0.00070 -0.00003 -0.00010 -0.00013 -1.02041 D5 1.14040 -0.00036 0.00002 -0.00008 -0.00007 1.14034 D6 3.13877 -0.00034 0.00000 -0.00007 -0.00007 3.13870 D7 1.08562 0.00070 -0.00002 -0.00008 -0.00011 1.08551 D8 -3.03688 -0.00036 0.00003 -0.00007 -0.00005 -3.03692 D9 -1.03851 -0.00034 0.00001 -0.00006 -0.00005 -1.03856 D10 -0.56549 -0.00360 0.00000 0.00000 0.00000 -0.56549 D11 -2.73346 -0.00178 -0.00003 0.00000 -0.00003 -2.73350 D12 1.54815 -0.00177 -0.00003 0.00001 -0.00002 1.54813 D13 -2.73359 -0.00178 -0.00004 -0.00001 -0.00004 -2.73363 D14 1.38162 0.00003 -0.00007 -0.00001 -0.00007 1.38154 D15 -0.61995 0.00004 -0.00007 0.00000 -0.00006 -0.62001 D16 1.54788 -0.00178 -0.00003 0.00000 -0.00004 1.54784 D17 -0.62009 0.00004 -0.00006 0.00000 -0.00007 -0.62016 D18 -2.62166 0.00005 -0.00006 0.00001 -0.00006 -2.62172 D19 -3.10700 0.00070 0.00001 -0.00005 -0.00003 -3.10704 D20 -1.01860 0.00070 0.00002 -0.00006 -0.00004 -1.01864 D21 1.08768 0.00070 0.00002 -0.00005 -0.00003 1.08765 D22 -0.94653 -0.00036 0.00005 -0.00004 0.00001 -0.94652 D23 1.14187 -0.00036 0.00005 -0.00005 0.00000 1.14188 D24 -3.03503 -0.00036 0.00005 -0.00004 0.00001 -3.03502 D25 1.05167 -0.00034 0.00004 -0.00003 0.00000 1.05167 D26 3.14007 -0.00034 0.00004 -0.00005 0.00000 3.14007 D27 -1.03683 -0.00034 0.00004 -0.00004 0.00000 -1.03683 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-8.685344D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0976 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.5275 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9049 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6158 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.4092 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5715 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7538 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7591 -DE/DX = -0.0014 ! ! A9 A(1,2,11) 107.5368 -DE/DX = 0.0014 ! ! A10 A(3,2,10) 108.9429 -DE/DX = 0.0001 ! ! A11 A(3,2,11) 108.6874 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6786 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.774 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9262 -DE/DX = 0.0001 ! ! A15 A(2,3,9) 108.6962 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7527 -DE/DX = -0.0014 ! ! A17 A(4,3,9) 107.5329 -DE/DX = 0.0014 ! ! A18 A(8,3,9) 105.6752 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.52 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9092 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6377 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.406 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.552 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6053 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.1211 -DE/DX = 0.0007 ! ! D2 D(12,1,2,10) -54.3227 -DE/DX = -0.0004 ! ! D3 D(12,1,2,11) 60.1751 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -58.4581 -DE/DX = 0.0007 ! ! D5 D(13,1,2,10) 65.3402 -DE/DX = -0.0004 ! ! D6 D(13,1,2,11) 179.838 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 62.2014 -DE/DX = 0.0007 ! ! D8 D(14,1,2,10) -174.0002 -DE/DX = -0.0004 ! ! D9 D(14,1,2,11) -59.5024 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -32.4001 -DE/DX = -0.0036 ! ! D11 D(1,2,3,8) -156.616 -DE/DX = -0.0018 ! ! D12 D(1,2,3,9) 88.7025 -DE/DX = -0.0018 ! ! D13 D(10,2,3,4) -156.6233 -DE/DX = -0.0018 ! ! D14 D(10,2,3,8) 79.1608 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -35.5206 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 88.687 -DE/DX = -0.0018 ! ! D17 D(11,2,3,8) -35.5288 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -150.2103 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.0181 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -58.3614 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 62.3196 -DE/DX = 0.0007 ! ! D22 D(8,3,4,5) -54.2322 -DE/DX = -0.0004 ! ! D23 D(8,3,4,6) 65.4244 -DE/DX = -0.0004 ! ! D24 D(8,3,4,7) -173.8945 -DE/DX = -0.0004 ! ! D25 D(9,3,4,5) 60.2562 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) 179.9128 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -59.4061 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00863146 RMS(Int)= 0.00637542 Iteration 2 RMS(Cart)= 0.00004369 RMS(Int)= 0.00637534 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637534 Iteration 1 RMS(Cart)= 0.00568554 RMS(Int)= 0.00420083 Iteration 2 RMS(Cart)= 0.00374630 RMS(Int)= 0.00464852 Iteration 3 RMS(Cart)= 0.00246863 RMS(Int)= 0.00534375 Iteration 4 RMS(Cart)= 0.00162678 RMS(Int)= 0.00591755 Iteration 5 RMS(Cart)= 0.00107205 RMS(Int)= 0.00633198 Iteration 6 RMS(Cart)= 0.00070651 RMS(Int)= 0.00661779 Iteration 7 RMS(Cart)= 0.00046561 RMS(Int)= 0.00681092 Iteration 8 RMS(Cart)= 0.00030686 RMS(Int)= 0.00694010 Iteration 9 RMS(Cart)= 0.00020223 RMS(Int)= 0.00702601 Iteration 10 RMS(Cart)= 0.00013328 RMS(Int)= 0.00708295 Iteration 11 RMS(Cart)= 0.00008784 RMS(Int)= 0.00712062 Iteration 12 RMS(Cart)= 0.00005789 RMS(Int)= 0.00714550 Iteration 13 RMS(Cart)= 0.00003815 RMS(Int)= 0.00716193 Iteration 14 RMS(Cart)= 0.00002515 RMS(Int)= 0.00717276 Iteration 15 RMS(Cart)= 0.00001657 RMS(Int)= 0.00717991 Iteration 16 RMS(Cart)= 0.00001092 RMS(Int)= 0.00718462 Iteration 17 RMS(Cart)= 0.00000720 RMS(Int)= 0.00718772 Iteration 18 RMS(Cart)= 0.00000474 RMS(Int)= 0.00718977 Iteration 19 RMS(Cart)= 0.00000313 RMS(Int)= 0.00719112 Iteration 20 RMS(Cart)= 0.00000206 RMS(Int)= 0.00719201 Iteration 21 RMS(Cart)= 0.00000136 RMS(Int)= 0.00719260 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00719298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495819 -0.161165 0.999587 2 6 0 0.617995 0.096450 -0.022783 3 6 0 2.063847 -0.096705 0.495748 4 6 0 2.274687 0.161297 1.992675 5 1 0 3.328176 0.022506 2.261824 6 1 0 1.995677 1.184633 2.275235 7 1 0 1.683521 -0.524973 2.607841 8 1 0 2.743263 0.515169 -0.111129 9 1 0 2.365549 -1.139524 0.320147 10 1 0 0.478729 -0.515501 -0.922965 11 1 0 0.496863 1.139285 -0.350169 12 1 0 -1.480440 -0.020689 0.538852 13 1 0 -0.460876 -1.184934 1.394054 14 1 0 -0.428362 0.524152 1.850787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533685 0.000000 3 C 2.609579 1.548119 0.000000 4 C 2.960728 2.609772 1.533561 0.000000 5 H 4.031119 3.545417 2.175261 1.096149 0.000000 6 H 3.105801 2.891892 2.193866 1.097681 1.768127 7 H 2.732830 2.905460 2.188378 1.094930 1.767584 8 H 3.490383 2.167924 1.097404 2.184212 2.493139 9 H 3.099395 2.167758 1.099696 2.120787 2.459080 10 H 2.184378 1.097364 2.168119 3.490628 4.307167 11 H 2.120950 1.099708 2.167645 3.099361 4.010740 12 H 1.096125 2.175451 3.545365 4.030844 5.108159 13 H 1.097693 2.193932 2.892304 3.107087 4.070363 14 H 1.094875 2.188163 2.903911 2.730984 3.812110 6 7 8 9 10 6 H 0.000000 7 H 1.769412 0.000000 8 H 2.588783 3.098023 0.000000 9 H 3.059555 2.465031 1.751193 0.000000 10 H 3.926840 3.730711 2.617150 2.344104 0.000000 11 H 3.023449 3.595515 2.343709 3.022297 1.751211 12 H 4.068319 3.813878 4.306889 4.011391 2.494011 13 H 3.525050 2.550934 3.927141 3.023907 2.588354 14 H 2.548010 2.476659 3.729397 3.593969 3.097966 11 12 13 14 11 H 0.000000 12 H 2.458786 0.000000 13 H 3.059668 1.768149 0.000000 14 H 2.465489 1.767737 1.769360 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1261012 5.1817178 4.0422995 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3189763947 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.75D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000821 0.003535 -0.002282 Rot= 1.000000 -0.000234 0.000001 0.000658 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452317277 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617732 -0.006719598 -0.001993740 2 6 0.000441755 0.010782264 0.002395267 3 6 -0.001871044 -0.010802545 0.001622211 4 6 0.001737691 0.006727870 -0.001198955 5 1 0.000017563 0.000036421 -0.000016377 6 1 0.000178389 0.000019085 0.000475801 7 1 0.000018733 0.000003605 -0.000472192 8 1 0.000507911 0.000577552 0.001793182 9 1 -0.000195283 -0.000066088 -0.002040080 10 1 -0.001527397 -0.000585927 0.001067421 11 1 0.001448443 0.000065354 -0.001460979 12 1 -0.000002317 -0.000033571 -0.000030614 13 1 -0.000430090 -0.000016609 0.000249781 14 1 0.000293378 0.000012187 -0.000390726 ------------------------------------------------------------------- Cartesian Forces: Max 0.010802545 RMS 0.002932917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005948196 RMS 0.001420166 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00322 0.01361 0.03360 0.04120 Eigenvalues --- 0.04199 0.04743 0.04834 0.04887 0.04941 Eigenvalues --- 0.07337 0.07530 0.10761 0.11104 0.12658 Eigenvalues --- 0.12769 0.13807 0.15152 0.15822 0.16194 Eigenvalues --- 0.21482 0.22721 0.28973 0.29179 0.31071 Eigenvalues --- 0.32853 0.33154 0.33294 0.33350 0.33535 Eigenvalues --- 0.33661 0.33883 0.34042 0.34412 0.34688 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15229144D-04 EMin= 2.55219825D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01542849 RMS(Int)= 0.00021372 Iteration 2 RMS(Cart)= 0.00023116 RMS(Int)= 0.00006405 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006405 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89824 0.00024 0.00000 0.00027 0.00027 2.89851 R2 2.07138 0.00001 0.00000 0.00010 0.00010 2.07148 R3 2.07434 0.00009 0.00000 -0.00038 -0.00038 2.07396 R4 2.06901 -0.00028 0.00000 -0.00015 -0.00015 2.06887 R5 2.92552 0.00086 0.00000 0.00404 0.00404 2.92956 R6 2.07372 -0.00036 0.00000 -0.00026 -0.00026 2.07345 R7 2.07815 0.00034 0.00000 -0.00039 -0.00039 2.07776 R8 2.89801 0.00022 0.00000 0.00032 0.00032 2.89833 R9 2.07379 -0.00035 0.00000 -0.00021 -0.00021 2.07359 R10 2.07812 0.00033 0.00000 -0.00034 -0.00034 2.07778 R11 2.07142 0.00001 0.00000 0.00005 0.00005 2.07147 R12 2.07432 0.00009 0.00000 -0.00032 -0.00032 2.07400 R13 2.06912 -0.00028 0.00000 -0.00010 -0.00010 2.06902 A1 1.92904 -0.00006 0.00000 -0.00100 -0.00100 1.92805 A2 1.95314 0.00083 0.00000 0.00161 0.00161 1.95475 A3 1.94805 -0.00071 0.00000 -0.00059 -0.00059 1.94746 A4 1.87462 -0.00029 0.00000 -0.00064 -0.00063 1.87399 A5 1.87749 0.00024 0.00000 0.00029 0.00029 1.87778 A6 1.87804 -0.00002 0.00000 0.00030 0.00030 1.87835 A7 2.01975 0.00116 0.00000 0.00359 0.00347 2.02323 A8 1.94013 -0.00376 0.00000 -0.02484 -0.02479 1.91534 A9 1.85224 0.00309 0.00000 0.02192 0.02191 1.87415 A10 1.90044 0.00090 0.00000 0.00237 0.00227 1.90271 A11 1.89748 -0.00143 0.00000 -0.00103 -0.00121 1.89627 A12 1.84484 0.00002 0.00000 -0.00149 -0.00134 1.84350 A13 2.02012 0.00119 0.00000 0.00409 0.00397 2.02409 A14 1.90014 0.00090 0.00000 0.00236 0.00226 1.90240 A15 1.89764 -0.00144 0.00000 -0.00122 -0.00140 1.89624 A16 1.94001 -0.00377 0.00000 -0.02499 -0.02493 1.91508 A17 1.85218 0.00308 0.00000 0.02183 0.02182 1.87400 A18 1.84478 0.00003 0.00000 -0.00163 -0.00148 1.84330 A19 1.92891 -0.00007 0.00000 -0.00127 -0.00127 1.92764 A20 1.95321 0.00085 0.00000 0.00189 0.00189 1.95510 A21 1.94844 -0.00070 0.00000 -0.00029 -0.00029 1.94816 A22 1.87457 -0.00030 0.00000 -0.00065 -0.00065 1.87392 A23 1.87715 0.00024 0.00000 0.00033 0.00033 1.87748 A24 1.87807 -0.00003 0.00000 -0.00005 -0.00005 1.87802 D1 -3.12116 0.00062 0.00000 0.00114 0.00116 -3.12000 D2 -0.94168 -0.00043 0.00000 -0.01399 -0.01391 -0.95559 D3 1.05596 -0.00054 0.00000 -0.01581 -0.01591 1.04005 D4 -1.03267 0.00076 0.00000 0.00073 0.00075 -1.03193 D5 1.14681 -0.00029 0.00000 -0.01441 -0.01433 1.13248 D6 -3.13874 -0.00041 0.00000 -0.01623 -0.01632 3.12812 D7 1.07327 0.00082 0.00000 0.00183 0.00185 1.07511 D8 -3.03044 -0.00023 0.00000 -0.01331 -0.01323 -3.04366 D9 -1.03280 -0.00034 0.00000 -0.01512 -0.01522 -1.04802 D10 -0.50266 -0.00595 0.00000 0.00000 0.00000 -0.50266 D11 -2.70231 -0.00252 0.00000 0.02865 0.02867 -2.67364 D12 1.57907 -0.00226 0.00000 0.02997 0.02996 1.60903 D13 -2.70245 -0.00252 0.00000 0.02883 0.02885 -2.67360 D14 1.38108 0.00091 0.00000 0.05748 0.05752 1.43860 D15 -0.62072 0.00117 0.00000 0.05880 0.05881 -0.56192 D16 1.57878 -0.00226 0.00000 0.02988 0.02987 1.60865 D17 -0.62087 0.00117 0.00000 0.05853 0.05854 -0.56233 D18 -2.62268 0.00143 0.00000 0.05986 0.05983 -2.56285 D19 -3.11929 0.00062 0.00000 0.00056 0.00058 -3.11870 D20 -1.03091 0.00075 0.00000 0.00013 0.00015 -1.03076 D21 1.07540 0.00082 0.00000 0.00119 0.00121 1.07661 D22 -0.94003 -0.00043 0.00000 -0.01432 -0.01424 -0.95427 D23 1.14835 -0.00029 0.00000 -0.01475 -0.01467 1.13367 D24 -3.02854 -0.00023 0.00000 -0.01369 -0.01361 -3.04215 D25 1.05744 -0.00054 0.00000 -0.01642 -0.01652 1.04092 D26 -3.13737 -0.00041 0.00000 -0.01685 -0.01695 3.12886 D27 -1.03107 -0.00034 0.00000 -0.01579 -0.01589 -1.04696 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.048187 0.001800 NO RMS Displacement 0.015386 0.001200 NO Predicted change in Energy=-2.121610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501945 -0.158807 0.998165 2 6 0 0.615943 0.097192 -0.020373 3 6 0 2.063588 -0.097295 0.499043 4 6 0 2.280308 0.158880 1.995618 5 1 0 3.335001 0.018583 2.259323 6 1 0 2.004213 1.181706 2.282211 7 1 0 1.691280 -0.528096 2.611950 8 1 0 2.741515 0.535903 -0.087072 9 1 0 2.374362 -1.131995 0.294708 10 1 0 0.464841 -0.536169 -0.903506 11 1 0 0.505936 1.131875 -0.375668 12 1 0 -1.484310 -0.017585 0.532737 13 1 0 -0.470975 -1.181924 1.394100 14 1 0 -0.436947 0.527732 1.848469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533827 0.000000 3 C 2.614357 1.550256 0.000000 4 C 2.972670 2.614983 1.533731 0.000000 5 H 4.042788 3.549151 2.174513 1.096175 0.000000 6 H 3.118746 2.899200 2.195236 1.097514 1.767590 7 H 2.747892 2.911436 2.188282 1.094876 1.767773 8 H 3.490042 2.171399 1.097295 2.166209 2.474958 9 H 3.116903 2.168459 1.099516 2.137358 2.471107 10 H 2.166432 1.097224 2.171576 3.490549 4.306861 11 H 2.137546 1.099503 2.168469 3.117389 4.023209 12 H 1.096179 2.174894 3.548954 4.042711 5.119391 13 H 1.097494 2.195054 2.898544 3.119157 4.083538 14 H 1.094796 2.187810 2.909345 2.746120 3.828266 6 7 8 9 10 6 H 0.000000 7 H 1.769202 0.000000 8 H 2.564016 3.085419 0.000000 9 H 3.072522 2.490162 1.749983 0.000000 10 H 3.933135 3.723257 2.645589 2.331736 0.000000 11 H 3.051498 3.617514 2.331584 3.010901 1.750049 12 H 4.082739 3.829898 4.306752 4.023421 2.476068 13 H 3.535824 2.566320 3.932543 3.050754 2.563542 14 H 2.564191 2.495401 3.721425 3.615567 3.085203 11 12 13 14 11 H 0.000000 12 H 2.471343 0.000000 13 H 3.072475 1.767620 0.000000 14 H 2.490142 1.767907 1.769332 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1573348 5.1474737 4.0243437 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1844110579 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.77D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000764 0.002003 0.001986 Rot= 1.000000 -0.000141 0.000005 0.000359 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.452528333 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141685 -0.003956019 -0.001159355 2 6 0.000574012 0.007530137 0.001308685 3 6 -0.001235816 -0.007544758 0.000646359 4 6 0.000802158 0.003976245 -0.000835314 5 1 -0.000018213 -0.000014834 0.000003298 6 1 -0.000026987 0.000017611 -0.000020767 7 1 0.000014465 0.000003773 0.000022454 8 1 -0.000043180 0.000019727 0.000028914 9 1 0.000034321 0.000004486 -0.000024542 10 1 0.000021121 -0.000032933 0.000043587 11 1 -0.000011280 0.000001015 -0.000060423 12 1 0.000032948 0.000018010 0.000001935 13 1 0.000031449 -0.000014473 0.000025395 14 1 -0.000033312 -0.000007986 0.000019775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007544758 RMS 0.001901122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003686153 RMS 0.000789254 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.12D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 4.0363D+00 4.4730D-01 Trust test= 9.95D-01 RLast= 1.49D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00324 0.01326 0.03360 0.04128 Eigenvalues --- 0.04199 0.04742 0.04834 0.04889 0.04941 Eigenvalues --- 0.07336 0.07547 0.10763 0.11157 0.12658 Eigenvalues --- 0.12771 0.13818 0.15201 0.15943 0.16216 Eigenvalues --- 0.21507 0.22767 0.28969 0.29179 0.31154 Eigenvalues --- 0.32841 0.33153 0.33292 0.33350 0.33531 Eigenvalues --- 0.33660 0.33884 0.34064 0.34420 0.34697 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01638599D-07 EMin= 2.55193723D-03 Quartic linear search produced a step of 0.02058. Iteration 1 RMS(Cart)= 0.00092897 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89851 0.00001 0.00001 0.00004 0.00004 2.89855 R2 2.07148 -0.00003 0.00000 -0.00009 -0.00008 2.07140 R3 2.07396 0.00002 -0.00001 0.00007 0.00006 2.07402 R4 2.06887 0.00001 0.00000 0.00005 0.00005 2.06892 R5 2.92956 -0.00006 0.00008 -0.00016 -0.00008 2.92948 R6 2.07345 -0.00002 -0.00001 -0.00002 -0.00003 2.07343 R7 2.07776 0.00002 -0.00001 0.00000 -0.00001 2.07775 R8 2.89833 -0.00004 0.00001 -0.00011 -0.00010 2.89823 R9 2.07359 -0.00003 0.00000 -0.00005 -0.00005 2.07354 R10 2.07778 0.00001 -0.00001 -0.00006 -0.00007 2.07772 R11 2.07147 -0.00001 0.00000 -0.00003 -0.00003 2.07144 R12 2.07400 0.00001 -0.00001 0.00003 0.00003 2.07403 R13 2.06902 0.00000 0.00000 0.00003 0.00002 2.06904 A1 1.92805 -0.00002 -0.00002 -0.00005 -0.00007 1.92797 A2 1.95475 -0.00003 0.00003 -0.00039 -0.00035 1.95440 A3 1.94746 0.00006 -0.00001 0.00052 0.00051 1.94797 A4 1.87399 0.00003 -0.00001 0.00029 0.00028 1.87426 A5 1.87778 -0.00002 0.00001 -0.00016 -0.00015 1.87763 A6 1.87835 -0.00002 0.00001 -0.00022 -0.00021 1.87813 A7 2.02323 -0.00002 0.00007 -0.00026 -0.00019 2.02304 A8 1.91534 -0.00141 -0.00051 -0.00014 -0.00065 1.91469 A9 1.87415 0.00145 0.00045 0.00025 0.00070 1.87485 A10 1.90271 0.00004 0.00005 -0.00051 -0.00046 1.90225 A11 1.89627 0.00000 -0.00002 0.00067 0.00064 1.89691 A12 1.84350 -0.00002 -0.00003 0.00004 0.00002 1.84352 A13 2.02409 -0.00006 0.00008 -0.00051 -0.00043 2.02366 A14 1.90240 0.00005 0.00005 -0.00044 -0.00040 1.90201 A15 1.89624 0.00001 -0.00003 0.00063 0.00059 1.89684 A16 1.91508 -0.00140 -0.00051 -0.00004 -0.00055 1.91453 A17 1.87400 0.00146 0.00045 0.00031 0.00076 1.87476 A18 1.84330 -0.00003 -0.00003 0.00014 0.00011 1.84341 A19 1.92764 0.00000 -0.00003 0.00017 0.00014 1.92778 A20 1.95510 -0.00004 0.00004 -0.00046 -0.00042 1.95468 A21 1.94816 0.00003 -0.00001 0.00032 0.00031 1.94847 A22 1.87392 0.00002 -0.00001 0.00022 0.00021 1.87413 A23 1.87748 -0.00002 0.00001 -0.00023 -0.00022 1.87726 A24 1.87802 0.00000 0.00000 -0.00003 -0.00003 1.87799 D1 -3.12000 0.00075 0.00002 0.00140 0.00142 -3.11858 D2 -0.95559 -0.00039 -0.00029 0.00041 0.00012 -0.95547 D3 1.04005 -0.00035 -0.00033 0.00052 0.00019 1.04023 D4 -1.03193 0.00075 0.00002 0.00148 0.00150 -1.03043 D5 1.13248 -0.00038 -0.00029 0.00049 0.00019 1.13267 D6 3.12812 -0.00035 -0.00034 0.00060 0.00026 3.12838 D7 1.07511 0.00075 0.00004 0.00129 0.00133 1.07645 D8 -3.04366 -0.00039 -0.00027 0.00030 0.00003 -3.04363 D9 -1.04802 -0.00035 -0.00031 0.00041 0.00009 -1.04793 D10 -0.50266 -0.00369 0.00000 0.00000 0.00000 -0.50266 D11 -2.67364 -0.00181 0.00059 0.00080 0.00139 -2.67225 D12 1.60903 -0.00181 0.00062 0.00054 0.00116 1.61019 D13 -2.67360 -0.00181 0.00059 0.00080 0.00139 -2.67221 D14 1.43860 0.00007 0.00118 0.00160 0.00278 1.44138 D15 -0.56192 0.00007 0.00121 0.00134 0.00255 -0.55937 D16 1.60865 -0.00180 0.00061 0.00066 0.00128 1.60993 D17 -0.56233 0.00008 0.00120 0.00146 0.00267 -0.55966 D18 -2.56285 0.00007 0.00123 0.00120 0.00243 -2.56041 D19 -3.11870 0.00074 0.00001 0.00118 0.00119 -3.11751 D20 -1.03076 0.00075 0.00000 0.00128 0.00128 -1.02948 D21 1.07661 0.00074 0.00002 0.00115 0.00117 1.07778 D22 -0.95427 -0.00039 -0.00029 0.00016 -0.00013 -0.95440 D23 1.13367 -0.00039 -0.00030 0.00026 -0.00004 1.13363 D24 -3.04215 -0.00039 -0.00028 0.00013 -0.00015 -3.04230 D25 1.04092 -0.00035 -0.00034 0.00047 0.00013 1.04105 D26 3.12886 -0.00034 -0.00035 0.00057 0.00022 3.12908 D27 -1.04696 -0.00035 -0.00033 0.00044 0.00011 -1.04685 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002699 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-3.704061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501659 -0.158192 0.998430 2 6 0 0.616083 0.097572 -0.020359 3 6 0 2.063644 -0.097657 0.498892 4 6 0 2.279942 0.158268 1.995517 5 1 0 3.334660 0.018781 2.259477 6 1 0 2.002785 1.180869 2.281940 7 1 0 1.691481 -0.529197 2.611866 8 1 0 2.741259 0.536559 -0.086432 9 1 0 2.374942 -1.131959 0.293537 10 1 0 0.464658 -0.536787 -0.902703 11 1 0 0.506227 1.131860 -0.376830 12 1 0 -1.484037 -0.017889 0.532854 13 1 0 -0.469765 -1.181043 1.395068 14 1 0 -0.437412 0.528814 1.848448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533849 0.000000 3 C 2.614188 1.550216 0.000000 4 C 2.971807 2.614550 1.533679 0.000000 5 H 4.042141 3.548877 2.174558 1.096158 0.000000 6 H 3.116524 2.897767 2.194902 1.097527 1.767723 7 H 2.747851 2.911688 2.188468 1.094889 1.767624 8 H 3.489430 2.171048 1.097268 2.165740 2.474573 9 H 3.117680 2.168840 1.099481 2.137861 2.471878 10 H 2.165966 1.097211 2.171188 3.489705 4.306385 11 H 2.138085 1.099496 2.168904 3.118008 4.023567 12 H 1.096135 2.174828 3.548740 4.042024 5.118830 13 H 1.097526 2.194847 2.897416 3.116919 4.081719 14 H 1.094823 2.188209 2.910163 2.746443 3.828525 6 7 8 9 10 6 H 0.000000 7 H 1.769206 0.000000 8 H 2.563136 3.085237 0.000000 9 H 3.072690 2.491002 1.750005 0.000000 10 H 3.931682 3.722545 2.645993 2.331181 0.000000 11 H 3.051416 3.618873 2.331111 3.011040 1.750044 12 H 4.080962 3.829836 4.306281 4.023698 2.475377 13 H 3.532517 2.564466 3.931371 3.050924 2.562803 14 H 2.562743 2.496874 3.721259 3.617354 3.085137 11 12 13 14 11 H 0.000000 12 H 2.471963 0.000000 13 H 3.072735 1.767791 0.000000 14 H 2.491180 1.767795 1.769241 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1547224 5.1496253 4.0254133 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1911242495 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.76D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000014 0.000458 0.000030 Rot= 1.000000 -0.000031 -0.000005 0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.452528695 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131213 -0.003923773 -0.001126712 2 6 0.000530045 0.007312130 0.001274061 3 6 -0.001214707 -0.007318266 0.000653478 4 6 0.000813258 0.003932654 -0.000790851 5 1 -0.000000684 0.000002305 0.000001324 6 1 -0.000000667 0.000002325 -0.000004828 7 1 -0.000000934 0.000006054 0.000003399 8 1 0.000000170 -0.000006211 -0.000000761 9 1 0.000002470 -0.000007365 0.000004549 10 1 0.000003636 -0.000004859 -0.000000272 11 1 0.000001083 -0.000000151 -0.000006365 12 1 0.000001726 0.000000244 -0.000003733 13 1 -0.000000976 0.000003985 0.000002014 14 1 -0.000003205 0.000000929 -0.000005304 ------------------------------------------------------------------- Cartesian Forces: Max 0.007318266 RMS 0.001853354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003635881 RMS 0.000778076 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-07 DEPred=-3.70D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 7.00D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00326 0.01326 0.03361 0.04125 Eigenvalues --- 0.04207 0.04742 0.04832 0.04889 0.04945 Eigenvalues --- 0.07335 0.07546 0.10763 0.11151 0.12659 Eigenvalues --- 0.12771 0.13796 0.15266 0.15757 0.16194 Eigenvalues --- 0.21499 0.22960 0.28959 0.29222 0.31384 Eigenvalues --- 0.32791 0.33215 0.33294 0.33344 0.33530 Eigenvalues --- 0.33659 0.33879 0.34154 0.34448 0.34841 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.22722005D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97641 0.02359 Iteration 1 RMS(Cart)= 0.00010011 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89855 0.00000 0.00000 0.00000 0.00000 2.89855 R2 2.07140 0.00000 0.00000 0.00000 0.00000 2.07139 R3 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 R4 2.06892 0.00000 0.00000 -0.00001 -0.00001 2.06891 R5 2.92948 0.00001 0.00000 0.00001 0.00001 2.92950 R6 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R7 2.07775 0.00000 0.00000 0.00002 0.00002 2.07776 R8 2.89823 0.00000 0.00000 -0.00003 -0.00002 2.89821 R9 2.07354 0.00000 0.00000 -0.00001 0.00000 2.07353 R10 2.07772 0.00001 0.00000 0.00002 0.00002 2.07774 R11 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R12 2.07403 0.00000 0.00000 -0.00001 -0.00001 2.07402 R13 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A1 1.92797 0.00000 0.00000 -0.00003 -0.00003 1.92795 A2 1.95440 0.00000 0.00001 0.00000 0.00001 1.95441 A3 1.94797 0.00000 -0.00001 0.00004 0.00002 1.94799 A4 1.87426 0.00000 -0.00001 0.00001 0.00001 1.87427 A5 1.87763 0.00000 0.00000 -0.00001 0.00000 1.87763 A6 1.87813 0.00000 0.00001 -0.00001 -0.00001 1.87812 A7 2.02304 0.00003 0.00000 0.00008 0.00009 2.02313 A8 1.91469 -0.00142 0.00002 -0.00001 0.00001 1.91470 A9 1.87485 0.00142 -0.00002 -0.00001 -0.00003 1.87483 A10 1.90225 0.00005 0.00001 -0.00005 -0.00003 1.90222 A11 1.89691 -0.00004 -0.00002 -0.00001 -0.00002 1.89688 A12 1.84352 -0.00001 0.00000 -0.00002 -0.00002 1.84350 A13 2.02366 0.00003 0.00001 0.00005 0.00006 2.02372 A14 1.90201 0.00005 0.00001 -0.00004 -0.00003 1.90197 A15 1.89684 -0.00004 -0.00001 0.00000 -0.00001 1.89682 A16 1.91453 -0.00141 0.00001 0.00000 0.00001 1.91454 A17 1.87476 0.00142 -0.00002 0.00001 -0.00001 1.87475 A18 1.84341 -0.00001 0.00000 -0.00002 -0.00002 1.84339 A19 1.92778 0.00000 0.00000 -0.00002 -0.00002 1.92776 A20 1.95468 0.00000 0.00001 -0.00001 0.00000 1.95468 A21 1.94847 0.00000 -0.00001 0.00002 0.00001 1.94848 A22 1.87413 0.00000 0.00000 0.00002 0.00001 1.87414 A23 1.87726 0.00000 0.00001 -0.00001 0.00000 1.87725 A24 1.87799 0.00000 0.00000 0.00000 0.00000 1.87800 D1 -3.11858 0.00071 -0.00003 -0.00002 -0.00006 -3.11863 D2 -0.95547 -0.00037 0.00000 -0.00003 -0.00003 -0.95550 D3 1.04023 -0.00034 0.00000 -0.00006 -0.00007 1.04017 D4 -1.03043 0.00071 -0.00004 -0.00003 -0.00006 -1.03049 D5 1.13267 -0.00037 0.00000 -0.00003 -0.00003 1.13264 D6 3.12838 -0.00034 -0.00001 -0.00007 -0.00007 3.12831 D7 1.07645 0.00071 -0.00003 -0.00002 -0.00005 1.07640 D8 -3.04363 -0.00037 0.00000 -0.00002 -0.00002 -3.04365 D9 -1.04793 -0.00034 0.00000 -0.00006 -0.00006 -1.04799 D10 -0.50266 -0.00364 0.00000 0.00000 0.00000 -0.50266 D11 -2.67225 -0.00180 -0.00003 -0.00001 -0.00004 -2.67229 D12 1.61019 -0.00179 -0.00003 0.00004 0.00001 1.61020 D13 -2.67221 -0.00180 -0.00003 -0.00002 -0.00005 -2.67226 D14 1.44138 0.00003 -0.00007 -0.00002 -0.00009 1.44129 D15 -0.55937 0.00004 -0.00006 0.00002 -0.00004 -0.55941 D16 1.60993 -0.00179 -0.00003 0.00004 0.00001 1.60994 D17 -0.55966 0.00004 -0.00006 0.00003 -0.00003 -0.55969 D18 -2.56041 0.00005 -0.00006 0.00008 0.00002 -2.56039 D19 -3.11751 0.00071 -0.00003 -0.00006 -0.00009 -3.11760 D20 -1.02948 0.00071 -0.00003 -0.00006 -0.00010 -1.02957 D21 1.07778 0.00071 -0.00003 -0.00005 -0.00008 1.07770 D22 -0.95440 -0.00037 0.00000 -0.00008 -0.00008 -0.95448 D23 1.13363 -0.00037 0.00000 -0.00008 -0.00008 1.13355 D24 -3.04230 -0.00037 0.00000 -0.00007 -0.00007 -3.04237 D25 1.04105 -0.00034 0.00000 -0.00010 -0.00010 1.04094 D26 3.12908 -0.00034 -0.00001 -0.00010 -0.00011 3.12897 D27 -1.04685 -0.00034 0.00000 -0.00009 -0.00009 -1.04694 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.108534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5502 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.4648 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9788 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6102 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3874 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5804 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.609 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9116 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.7038 -DE/DX = -0.0014 ! ! A9 A(1,2,11) 107.4211 -DE/DX = 0.0014 ! ! A10 A(3,2,10) 108.9909 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6848 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.626 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.947 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9769 -DE/DX = 0.0001 ! ! A15 A(2,3,9) 108.6807 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.6945 -DE/DX = -0.0014 ! ! A17 A(4,3,9) 107.4161 -DE/DX = 0.0014 ! ! A18 A(8,3,9) 105.6197 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4539 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9952 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.639 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3797 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.559 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6011 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.6812 -DE/DX = 0.0007 ! ! D2 D(12,1,2,10) -54.7444 -DE/DX = -0.0004 ! ! D3 D(12,1,2,11) 59.6011 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -59.0394 -DE/DX = 0.0007 ! ! D5 D(13,1,2,10) 64.8974 -DE/DX = -0.0004 ! ! D6 D(13,1,2,11) 179.2429 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 61.6758 -DE/DX = 0.0007 ! ! D8 D(14,1,2,10) -174.3874 -DE/DX = -0.0004 ! ! D9 D(14,1,2,11) -60.0419 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -28.8001 -DE/DX = -0.0036 ! ! D11 D(1,2,3,8) -153.1087 -DE/DX = -0.0018 ! ! D12 D(1,2,3,9) 92.2569 -DE/DX = -0.0018 ! ! D13 D(10,2,3,4) -153.1063 -DE/DX = -0.0018 ! ! D14 D(10,2,3,8) 82.5851 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -32.0493 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 92.2422 -DE/DX = -0.0018 ! ! D17 D(11,2,3,8) -32.0664 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -146.7008 -DE/DX = 0.0001 ! ! D19 D(2,3,4,5) -178.6202 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -58.9848 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 61.7521 -DE/DX = 0.0007 ! ! D22 D(8,3,4,5) -54.6833 -DE/DX = -0.0004 ! ! D23 D(8,3,4,6) 64.9522 -DE/DX = -0.0004 ! ! D24 D(8,3,4,7) -174.3109 -DE/DX = -0.0004 ! ! D25 D(9,3,4,5) 59.6475 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) 179.283 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -59.9802 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00856421 RMS(Int)= 0.00637527 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00637520 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637520 Iteration 1 RMS(Cart)= 0.00564068 RMS(Int)= 0.00420058 Iteration 2 RMS(Cart)= 0.00371642 RMS(Int)= 0.00464829 Iteration 3 RMS(Cart)= 0.00244877 RMS(Int)= 0.00534348 Iteration 4 RMS(Cart)= 0.00161360 RMS(Int)= 0.00591721 Iteration 5 RMS(Cart)= 0.00106332 RMS(Int)= 0.00633157 Iteration 6 RMS(Cart)= 0.00070072 RMS(Int)= 0.00661731 Iteration 7 RMS(Cart)= 0.00046178 RMS(Int)= 0.00681040 Iteration 8 RMS(Cart)= 0.00030432 RMS(Int)= 0.00693954 Iteration 9 RMS(Cart)= 0.00020056 RMS(Int)= 0.00702542 Iteration 10 RMS(Cart)= 0.00013217 RMS(Int)= 0.00708234 Iteration 11 RMS(Cart)= 0.00008711 RMS(Int)= 0.00711999 Iteration 12 RMS(Cart)= 0.00005741 RMS(Int)= 0.00714486 Iteration 13 RMS(Cart)= 0.00003783 RMS(Int)= 0.00716128 Iteration 14 RMS(Cart)= 0.00002493 RMS(Int)= 0.00717211 Iteration 15 RMS(Cart)= 0.00001643 RMS(Int)= 0.00717925 Iteration 16 RMS(Cart)= 0.00001083 RMS(Int)= 0.00718396 Iteration 17 RMS(Cart)= 0.00000714 RMS(Int)= 0.00718706 Iteration 18 RMS(Cart)= 0.00000470 RMS(Int)= 0.00718911 Iteration 19 RMS(Cart)= 0.00000310 RMS(Int)= 0.00719046 Iteration 20 RMS(Cart)= 0.00000204 RMS(Int)= 0.00719135 Iteration 21 RMS(Cart)= 0.00000135 RMS(Int)= 0.00719193 Iteration 22 RMS(Cart)= 0.00000089 RMS(Int)= 0.00719232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494975 -0.143629 1.004340 2 6 0 0.616909 0.083385 -0.027627 3 6 0 2.067645 -0.083482 0.492743 4 6 0 2.271025 0.143708 1.995822 5 1 0 3.326273 0.015241 2.263263 6 1 0 1.975969 1.155469 2.302278 7 1 0 1.689947 -0.566025 2.593728 8 1 0 2.733332 0.558902 -0.097354 9 1 0 2.397206 -1.113528 0.294468 10 1 0 0.477725 -0.559121 -0.906095 11 1 0 0.488449 1.113424 -0.390208 12 1 0 -1.479958 -0.014349 0.541074 13 1 0 -0.461995 -1.155648 1.427852 14 1 0 -0.424740 0.565654 1.835420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533877 0.000000 3 C 2.613880 1.550246 0.000000 4 C 2.952348 2.614208 1.533697 0.000000 5 H 4.026420 3.548728 2.174542 1.096164 0.000000 6 H 3.078613 2.902562 2.194953 1.097558 1.767757 7 H 2.734676 2.905967 2.188525 1.094926 1.767665 8 H 3.482707 2.170305 1.097275 2.183461 2.493925 9 H 3.131985 2.169286 1.099508 2.119237 2.452231 10 H 2.183700 1.097220 2.170443 3.482961 4.299878 11 H 2.119451 1.099522 2.169342 3.132263 4.037346 12 H 1.096139 2.174816 3.548606 4.026308 5.105553 13 H 1.097558 2.194916 2.902249 3.079012 4.052144 14 H 1.094856 2.188278 2.904504 2.733298 3.815246 6 7 8 9 10 6 H 0.000000 7 H 1.769263 0.000000 8 H 2.586064 3.097747 0.000000 9 H 3.058935 2.467097 1.750294 0.000000 10 H 3.934236 3.703821 2.644201 2.330907 0.000000 11 H 3.076356 3.628777 2.330828 3.011885 1.750332 12 H 4.051388 3.816547 4.299770 4.037500 2.494714 13 H 3.471246 2.517494 3.933962 3.075933 2.585775 14 H 2.515798 2.515478 3.702578 3.627336 3.097656 11 12 13 14 11 H 0.000000 12 H 2.452302 0.000000 13 H 3.058983 1.767820 0.000000 14 H 2.467263 1.767829 1.769288 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0800544 5.1989446 4.0348444 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2836176536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.65D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000722 0.003621 -0.001998 Rot= 1.000000 -0.000240 0.000000 0.000673 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.451645269 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577251 -0.006818251 -0.001771793 2 6 0.000371315 0.010971495 0.002136433 3 6 -0.001631820 -0.010990785 0.001445108 4 6 0.001565652 0.006827922 -0.001026690 5 1 0.000013026 0.000031804 -0.000011817 6 1 0.000191864 -0.000002715 0.000462833 7 1 0.000015758 0.000013938 -0.000465003 8 1 0.000491015 0.000554669 0.001817959 9 1 -0.000196520 -0.000011965 -0.002053920 10 1 -0.001531197 -0.000566519 0.001095496 11 1 0.001457846 0.000010858 -0.001476372 12 1 -0.000001434 -0.000026506 -0.000025305 13 1 -0.000439839 0.000001889 0.000247174 14 1 0.000271584 0.000004167 -0.000374103 ------------------------------------------------------------------- Cartesian Forces: Max 0.010990785 RMS 0.002959777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957668 RMS 0.001423785 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00326 0.01327 0.03358 0.04115 Eigenvalues --- 0.04209 0.04741 0.04832 0.04889 0.04945 Eigenvalues --- 0.07334 0.07535 0.10762 0.11150 0.12658 Eigenvalues --- 0.12771 0.13785 0.15267 0.15760 0.16188 Eigenvalues --- 0.21473 0.22954 0.28967 0.29223 0.31356 Eigenvalues --- 0.32792 0.33214 0.33296 0.33344 0.33531 Eigenvalues --- 0.33659 0.33877 0.34150 0.34445 0.34842 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26819372D-04 EMin= 2.55247678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01616974 RMS(Int)= 0.00022894 Iteration 2 RMS(Cart)= 0.00025079 RMS(Int)= 0.00006856 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006856 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89861 0.00026 0.00000 0.00033 0.00033 2.89894 R2 2.07140 0.00001 0.00000 -0.00004 -0.00004 2.07136 R3 2.07408 0.00008 0.00000 -0.00038 -0.00038 2.07371 R4 2.06898 -0.00026 0.00000 -0.00013 -0.00013 2.06884 R5 2.92954 0.00086 0.00000 0.00398 0.00398 2.93352 R6 2.07345 -0.00035 0.00000 -0.00027 -0.00027 2.07318 R7 2.07780 0.00033 0.00000 -0.00015 -0.00015 2.07765 R8 2.89827 0.00023 0.00000 -0.00005 -0.00005 2.89822 R9 2.07355 -0.00035 0.00000 -0.00033 -0.00033 2.07322 R10 2.07777 0.00032 0.00000 -0.00018 -0.00018 2.07759 R11 2.07145 0.00001 0.00000 0.00002 0.00002 2.07147 R12 2.07408 0.00007 0.00000 -0.00041 -0.00041 2.07367 R13 2.06911 -0.00027 0.00000 -0.00005 -0.00005 2.06906 A1 1.92792 -0.00007 0.00000 -0.00156 -0.00156 1.92636 A2 1.95443 0.00084 0.00000 0.00136 0.00136 1.95579 A3 1.94799 -0.00067 0.00000 0.00059 0.00059 1.94858 A4 1.87426 -0.00030 0.00000 -0.00023 -0.00023 1.87403 A5 1.87764 0.00023 0.00000 -0.00010 -0.00010 1.87754 A6 1.87812 -0.00003 0.00000 -0.00010 -0.00011 1.87802 A7 2.02260 0.00120 0.00000 0.00460 0.00447 2.02707 A8 1.93910 -0.00378 0.00000 -0.02553 -0.02547 1.91363 A9 1.85023 0.00309 0.00000 0.02216 0.02214 1.87238 A10 1.90120 0.00090 0.00000 0.00163 0.00153 1.90273 A11 1.89743 -0.00145 0.00000 -0.00055 -0.00075 1.89669 A12 1.84391 0.00002 0.00000 -0.00183 -0.00166 1.84225 A13 2.02319 0.00119 0.00000 0.00423 0.00410 2.02729 A14 1.90096 0.00091 0.00000 0.00188 0.00179 1.90275 A15 1.89737 -0.00145 0.00000 -0.00076 -0.00095 1.89642 A16 1.93893 -0.00378 0.00000 -0.02538 -0.02532 1.91361 A17 1.85017 0.00309 0.00000 0.02230 0.02229 1.87247 A18 1.84381 0.00002 0.00000 -0.00178 -0.00161 1.84219 A19 1.92773 -0.00006 0.00000 -0.00138 -0.00138 1.92635 A20 1.95470 0.00084 0.00000 0.00127 0.00127 1.95598 A21 1.94849 -0.00069 0.00000 0.00032 0.00032 1.94880 A22 1.87413 -0.00030 0.00000 -0.00024 -0.00024 1.87389 A23 1.87727 0.00023 0.00000 -0.00003 -0.00003 1.87724 A24 1.87800 -0.00003 0.00000 0.00002 0.00002 1.87802 D1 -3.13093 0.00062 0.00000 0.00266 0.00268 -3.12824 D2 -0.94898 -0.00043 0.00000 -0.01340 -0.01332 -0.96230 D3 1.04594 -0.00054 0.00000 -0.01578 -0.01589 1.03006 D4 -1.04280 0.00075 0.00000 0.00221 0.00223 -1.04057 D5 1.13914 -0.00030 0.00000 -0.01385 -0.01377 1.12537 D6 3.13406 -0.00041 0.00000 -0.01623 -0.01634 3.11773 D7 1.06410 0.00082 0.00000 0.00344 0.00347 1.06757 D8 -3.03714 -0.00023 0.00000 -0.01261 -0.01253 -3.04967 D9 -1.04221 -0.00034 0.00000 -0.01500 -0.01510 -1.05732 D10 -0.43983 -0.00596 0.00000 0.00000 0.00000 -0.43983 D11 -2.64110 -0.00252 0.00000 0.02956 0.02958 -2.61153 D12 1.64114 -0.00226 0.00000 0.03106 0.03105 1.67219 D13 -2.64108 -0.00252 0.00000 0.02968 0.02970 -2.61138 D14 1.44083 0.00091 0.00000 0.05924 0.05928 1.50011 D15 -0.56012 0.00118 0.00000 0.06075 0.06075 -0.49937 D16 1.64087 -0.00226 0.00000 0.03127 0.03125 1.67213 D17 -0.56040 0.00118 0.00000 0.06083 0.06083 -0.49957 D18 -2.56135 0.00144 0.00000 0.06233 0.06230 -2.49904 D19 -3.12991 0.00062 0.00000 0.00071 0.00073 -3.12917 D20 -1.04189 0.00075 0.00000 0.00031 0.00033 -1.04156 D21 1.06539 0.00082 0.00000 0.00146 0.00148 1.06688 D22 -0.94796 -0.00043 0.00000 -0.01519 -0.01511 -0.96307 D23 1.14005 -0.00030 0.00000 -0.01559 -0.01550 1.12455 D24 -3.03585 -0.00024 0.00000 -0.01444 -0.01436 -3.05020 D25 1.04672 -0.00055 0.00000 -0.01736 -0.01746 1.02926 D26 3.13474 -0.00041 0.00000 -0.01776 -0.01786 3.11687 D27 -1.04116 -0.00035 0.00000 -0.01661 -0.01671 -1.05788 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.049542 0.001800 NO RMS Displacement 0.016118 0.001200 NO Predicted change in Energy=-2.183434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501859 -0.140798 1.002690 2 6 0 0.614935 0.084430 -0.024617 3 6 0 2.067556 -0.084259 0.496188 4 6 0 2.277467 0.140760 1.998671 5 1 0 3.334049 0.010695 2.260050 6 1 0 1.985404 1.152006 2.308883 7 1 0 1.699001 -0.569569 2.598353 8 1 0 2.730561 0.579715 -0.072311 9 1 0 2.406595 -1.104947 0.268252 10 1 0 0.464168 -0.579593 -0.884806 11 1 0 0.497635 1.105130 -0.416011 12 1 0 -1.483896 -0.011715 0.533208 13 1 0 -0.472500 -1.151810 1.428355 14 1 0 -0.436306 0.569957 1.832801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534052 0.000000 3 C 2.619472 1.552354 0.000000 4 C 2.965789 2.619328 1.533672 0.000000 5 H 4.039566 3.552284 2.173529 1.096176 0.000000 6 H 3.092566 2.909146 2.195669 1.097339 1.767433 7 H 2.752048 2.912540 2.188711 1.094901 1.767636 8 H 3.481854 2.173352 1.097100 2.164934 2.475457 9 H 3.150887 2.170354 1.099412 2.136073 2.464160 10 H 2.165269 1.097079 2.173328 3.481580 4.298230 11 H 2.136361 1.099443 2.170576 3.150952 4.050227 12 H 1.096117 2.173822 3.552385 4.039638 5.118113 13 H 1.097359 2.195890 2.908691 3.091653 4.066074 14 H 1.094784 2.188799 2.912705 2.752506 3.835478 6 7 8 9 10 6 H 0.000000 7 H 1.769079 0.000000 8 H 2.559856 3.085030 0.000000 9 H 3.071712 2.493329 1.749005 0.000000 10 H 3.938559 3.695580 2.672206 2.319173 0.000000 11 H 3.104948 3.651614 2.319515 2.999463 1.749051 12 H 4.067347 3.834952 4.298615 4.049849 2.475520 13 H 3.481982 2.534427 3.938246 3.104388 2.560369 14 H 2.535768 2.538528 3.695753 3.651739 3.085077 11 12 13 14 11 H 0.000000 12 H 2.464716 0.000000 13 H 3.071909 1.767491 0.000000 14 H 2.493153 1.767690 1.769002 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1158091 5.1609862 4.0154018 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1401419328 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.67D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000738 0.002415 0.002179 Rot= 1.000000 -0.000175 -0.000013 0.000426 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.451862878 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033627 -0.004011273 -0.000960133 2 6 0.000464769 0.007589786 0.001037797 3 6 -0.001077856 -0.007611840 0.000520083 4 6 0.000680994 0.003978580 -0.000657589 5 1 -0.000007820 0.000020005 0.000025749 6 1 -0.000004492 0.000025649 0.000017707 7 1 -0.000019993 0.000001900 -0.000008615 8 1 0.000007867 0.000052254 0.000028828 9 1 -0.000036453 0.000067293 -0.000036592 10 1 -0.000030245 -0.000049488 0.000035619 11 1 0.000055008 -0.000082818 -0.000013722 12 1 -0.000026567 -0.000010162 0.000006136 13 1 -0.000007059 -0.000014969 -0.000002443 14 1 0.000035474 0.000045084 0.000007174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007611840 RMS 0.001902639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003635032 RMS 0.000779580 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.18D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.0363D+00 4.6196D-01 Trust test= 9.97D-01 RLast= 1.54D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00328 0.01307 0.03357 0.04125 Eigenvalues --- 0.04215 0.04740 0.04834 0.04891 0.04945 Eigenvalues --- 0.07331 0.07553 0.10760 0.11090 0.12658 Eigenvalues --- 0.12772 0.13797 0.15343 0.15627 0.16190 Eigenvalues --- 0.21500 0.23104 0.28959 0.29243 0.31506 Eigenvalues --- 0.32822 0.33218 0.33294 0.33344 0.33531 Eigenvalues --- 0.33660 0.33883 0.34184 0.34458 0.34906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00338192D-06 EMin= 2.55170387D-03 Quartic linear search produced a step of 0.02444. Iteration 1 RMS(Cart)= 0.00137624 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 -0.00002 0.00001 0.00001 0.00001 2.89895 R2 2.07136 0.00002 0.00000 0.00007 0.00007 2.07143 R3 2.07371 0.00002 -0.00001 0.00003 0.00002 2.07373 R4 2.06884 0.00004 0.00000 0.00009 0.00009 2.06893 R5 2.93352 -0.00009 0.00010 -0.00004 0.00006 2.93359 R6 2.07318 0.00000 -0.00001 0.00004 0.00003 2.07321 R7 2.07765 -0.00007 0.00000 -0.00033 -0.00033 2.07732 R8 2.89822 0.00006 0.00000 0.00028 0.00028 2.89850 R9 2.07322 0.00002 -0.00001 0.00010 0.00009 2.07331 R10 2.07759 -0.00007 0.00000 -0.00032 -0.00032 2.07727 R11 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07147 R12 2.07367 0.00003 -0.00001 0.00006 0.00005 2.07372 R13 2.06906 0.00001 0.00000 0.00000 0.00000 2.06906 A1 1.92636 0.00004 -0.00004 0.00048 0.00044 1.92680 A2 1.95579 0.00000 0.00003 -0.00028 -0.00025 1.95554 A3 1.94858 -0.00006 0.00001 -0.00028 -0.00027 1.94831 A4 1.87403 -0.00002 -0.00001 -0.00011 -0.00012 1.87391 A5 1.87754 0.00001 0.00000 0.00004 0.00004 1.87758 A6 1.87802 0.00003 0.00000 0.00017 0.00017 1.87819 A7 2.02707 -0.00022 0.00011 -0.00124 -0.00114 2.02594 A8 1.91363 -0.00136 -0.00062 -0.00003 -0.00065 1.91298 A9 1.87238 0.00152 0.00054 0.00054 0.00108 1.87345 A10 1.90273 0.00015 0.00004 0.00022 0.00026 1.90299 A11 1.89669 0.00000 -0.00002 0.00032 0.00029 1.89698 A12 1.84225 -0.00004 -0.00004 0.00035 0.00031 1.84256 A13 2.02729 -0.00015 0.00010 -0.00087 -0.00077 2.02652 A14 1.90275 0.00012 0.00004 0.00003 0.00007 1.90282 A15 1.89642 -0.00001 -0.00002 0.00026 0.00024 1.89666 A16 1.91361 -0.00137 -0.00062 -0.00013 -0.00075 1.91286 A17 1.87247 0.00150 0.00054 0.00049 0.00103 1.87350 A18 1.84219 -0.00003 -0.00004 0.00034 0.00031 1.84250 A19 1.92635 0.00004 -0.00003 0.00041 0.00038 1.92673 A20 1.95598 0.00002 0.00003 -0.00018 -0.00015 1.95582 A21 1.94880 -0.00004 0.00001 -0.00008 -0.00007 1.94873 A22 1.87389 -0.00003 -0.00001 -0.00013 -0.00014 1.87376 A23 1.87724 0.00000 0.00000 0.00003 0.00003 1.87726 A24 1.87802 0.00000 0.00000 -0.00005 -0.00005 1.87797 D1 -3.12824 0.00071 0.00007 0.00061 0.00067 -3.12757 D2 -0.96230 -0.00039 -0.00033 -0.00007 -0.00039 -0.96269 D3 1.03006 -0.00032 -0.00039 0.00061 0.00022 1.03028 D4 -1.04057 0.00071 0.00005 0.00060 0.00066 -1.03992 D5 1.12537 -0.00039 -0.00034 -0.00007 -0.00041 1.12496 D6 3.11773 -0.00031 -0.00040 0.00061 0.00020 3.11793 D7 1.06757 0.00070 0.00008 0.00042 0.00051 1.06808 D8 -3.04967 -0.00040 -0.00031 -0.00025 -0.00056 -3.05023 D9 -1.05732 -0.00032 -0.00037 0.00043 0.00006 -1.05726 D10 -0.43983 -0.00364 0.00000 0.00000 0.00000 -0.43983 D11 -2.61153 -0.00177 0.00072 0.00081 0.00153 -2.60999 D12 1.67219 -0.00179 0.00076 0.00024 0.00100 1.67319 D13 -2.61138 -0.00176 0.00073 0.00080 0.00152 -2.60986 D14 1.50011 0.00010 0.00145 0.00160 0.00305 1.50316 D15 -0.49937 0.00008 0.00148 0.00104 0.00252 -0.49685 D16 1.67213 -0.00179 0.00076 0.00009 0.00086 1.67299 D17 -0.49957 0.00007 0.00149 0.00090 0.00239 -0.49718 D18 -2.49904 0.00006 0.00152 0.00034 0.00186 -2.49719 D19 -3.12917 0.00071 0.00002 0.00132 0.00134 -3.12783 D20 -1.04156 0.00072 0.00001 0.00132 0.00133 -1.04023 D21 1.06688 0.00071 0.00004 0.00107 0.00110 1.06798 D22 -0.96307 -0.00039 -0.00037 0.00059 0.00023 -0.96284 D23 1.12455 -0.00038 -0.00038 0.00059 0.00021 1.12476 D24 -3.05020 -0.00040 -0.00035 0.00034 -0.00001 -3.05021 D25 1.02926 -0.00032 -0.00043 0.00119 0.00076 1.03002 D26 3.11687 -0.00031 -0.00044 0.00118 0.00074 3.11762 D27 -1.05788 -0.00033 -0.00041 0.00093 0.00052 -1.05736 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004470 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-6.073854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500745 -0.140360 1.003161 2 6 0 0.615081 0.084765 -0.025231 3 6 0 2.067595 -0.084682 0.495726 4 6 0 2.276315 0.140338 1.998526 5 1 0 3.332756 0.011332 2.260983 6 1 0 1.983039 1.151326 2.308542 7 1 0 1.697920 -0.570514 2.597654 8 1 0 2.730831 0.580183 -0.071555 9 1 0 2.406709 -1.104975 0.266955 10 1 0 0.463336 -0.580166 -0.884566 11 1 0 0.498287 1.105053 -0.417359 12 1 0 -1.483477 -0.011773 0.534916 13 1 0 -0.470556 -1.151283 1.429001 14 1 0 -0.434280 0.570758 1.832951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534060 0.000000 3 C 2.618580 1.552387 0.000000 4 C 2.963377 2.618851 1.533821 0.000000 5 H 4.037432 3.552172 2.173933 1.096173 0.000000 6 H 3.088957 2.907809 2.195715 1.097368 1.767366 7 H 2.749831 2.912294 2.188788 1.094899 1.767648 8 H 3.480988 2.173472 1.097149 2.164552 2.475205 9 H 3.150519 2.170434 1.099242 2.136855 2.465736 10 H 2.164808 1.097094 2.173558 3.481126 4.298595 11 H 2.137052 1.099269 2.170696 3.150962 4.050180 12 H 1.096152 2.174174 3.552037 4.037490 5.116243 13 H 1.097369 2.195727 2.907034 3.088356 4.063133 14 H 1.094832 2.188650 2.911555 2.749546 3.832327 6 7 8 9 10 6 H 0.000000 7 H 1.769070 0.000000 8 H 2.559347 3.084750 0.000000 9 H 3.072209 2.494031 1.749114 0.000000 10 H 3.937448 3.694610 2.673748 2.319077 0.000000 11 H 3.104378 3.651978 2.319337 2.999097 1.749133 12 H 4.063900 3.832541 4.298676 4.049746 2.475496 13 H 3.477891 2.530876 3.936816 3.103409 2.559477 14 H 2.531142 2.536445 3.693936 3.651252 3.084678 11 12 13 14 11 H 0.000000 12 H 2.466073 0.000000 13 H 3.072255 1.767451 0.000000 14 H 2.493802 1.767781 1.769157 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1075456 5.1668676 4.0181557 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1557704729 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.66D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000066 0.000273 -0.000239 Rot= 1.000000 -0.000015 0.000007 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.451863431 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112876 -0.003891651 -0.000972528 2 6 0.000461595 0.007285291 0.001101486 3 6 -0.001061446 -0.007284626 0.000561833 4 6 0.000700793 0.003896128 -0.000677793 5 1 -0.000000567 0.000002369 -0.000000389 6 1 0.000003379 0.000003820 -0.000005294 7 1 -0.000002489 0.000008576 0.000004936 8 1 -0.000003929 -0.000006845 -0.000006860 9 1 0.000005939 -0.000010109 0.000007686 10 1 0.000014595 -0.000008486 0.000002047 11 1 0.000000653 -0.000001927 -0.000006969 12 1 0.000000896 0.000001817 -0.000003484 13 1 -0.000003107 0.000004175 -0.000000037 14 1 -0.000003436 0.000001466 -0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007285291 RMS 0.001833839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571391 RMS 0.000764256 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.52D-07 DEPred=-6.07D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 6.77D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00331 0.01279 0.03359 0.04122 Eigenvalues --- 0.04243 0.04741 0.04833 0.04891 0.04951 Eigenvalues --- 0.07341 0.07551 0.10767 0.11235 0.12663 Eigenvalues --- 0.12772 0.13774 0.15414 0.15850 0.16202 Eigenvalues --- 0.21492 0.23899 0.28966 0.29251 0.31740 Eigenvalues --- 0.32849 0.33240 0.33299 0.33343 0.33530 Eigenvalues --- 0.33660 0.33886 0.34227 0.34485 0.35176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18886805D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91417 0.08583 Iteration 1 RMS(Cart)= 0.00023173 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89895 0.00000 0.00000 0.00000 0.00000 2.89895 R2 2.07143 0.00000 -0.00001 0.00000 0.00000 2.07143 R3 2.07373 0.00000 0.00000 0.00000 0.00000 2.07372 R4 2.06893 0.00000 -0.00001 0.00000 0.00000 2.06893 R5 2.93359 0.00000 -0.00001 -0.00003 -0.00003 2.93355 R6 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 R7 2.07732 0.00000 0.00003 -0.00002 0.00001 2.07733 R8 2.89850 0.00000 -0.00002 0.00001 -0.00001 2.89849 R9 2.07331 0.00000 -0.00001 0.00001 0.00000 2.07331 R10 2.07727 0.00001 0.00003 0.00000 0.00003 2.07729 R11 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R12 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R13 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A1 1.92680 0.00000 -0.00004 0.00002 -0.00002 1.92678 A2 1.95554 0.00000 0.00002 -0.00002 0.00000 1.95554 A3 1.94831 0.00001 0.00002 0.00001 0.00003 1.94834 A4 1.87391 0.00000 0.00001 -0.00002 -0.00001 1.87390 A5 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A6 1.87819 0.00000 -0.00001 0.00001 0.00000 1.87818 A7 2.02594 0.00004 0.00010 0.00002 0.00012 2.02606 A8 1.91298 -0.00138 0.00006 -0.00001 0.00004 1.91302 A9 1.87345 0.00139 -0.00009 0.00007 -0.00002 1.87344 A10 1.90299 0.00004 -0.00002 -0.00013 -0.00015 1.90284 A11 1.89698 -0.00004 -0.00003 0.00003 0.00000 1.89698 A12 1.84256 -0.00001 -0.00003 0.00002 -0.00001 1.84256 A13 2.02652 0.00004 0.00007 0.00007 0.00014 2.02666 A14 1.90282 0.00004 -0.00001 -0.00010 -0.00010 1.90272 A15 1.89666 -0.00004 -0.00002 0.00002 0.00000 1.89666 A16 1.91286 -0.00139 0.00006 -0.00002 0.00004 1.91290 A17 1.87350 0.00138 -0.00009 0.00002 -0.00007 1.87343 A18 1.84250 -0.00001 -0.00003 -0.00001 -0.00003 1.84247 A19 1.92673 -0.00001 -0.00003 -0.00002 -0.00006 1.92668 A20 1.95582 0.00000 0.00001 -0.00001 0.00001 1.95583 A21 1.94873 0.00001 0.00001 0.00003 0.00004 1.94877 A22 1.87376 0.00000 0.00001 -0.00002 -0.00001 1.87375 A23 1.87726 0.00000 0.00000 0.00002 0.00002 1.87728 A24 1.87797 0.00000 0.00000 0.00000 0.00001 1.87798 D1 -3.12757 0.00070 -0.00006 -0.00019 -0.00024 -3.12781 D2 -0.96269 -0.00037 0.00003 -0.00035 -0.00032 -0.96301 D3 1.03028 -0.00034 -0.00002 -0.00029 -0.00031 1.02996 D4 -1.03992 0.00070 -0.00006 -0.00021 -0.00027 -1.04018 D5 1.12496 -0.00037 0.00003 -0.00038 -0.00034 1.12462 D6 3.11793 -0.00034 -0.00002 -0.00032 -0.00034 3.11760 D7 1.06808 0.00070 -0.00004 -0.00021 -0.00025 1.06783 D8 -3.05023 -0.00037 0.00005 -0.00037 -0.00032 -3.05055 D9 -1.05726 -0.00034 0.00000 -0.00031 -0.00032 -1.05758 D10 -0.43983 -0.00357 0.00000 0.00000 0.00000 -0.43983 D11 -2.60999 -0.00177 -0.00013 0.00005 -0.00008 -2.61007 D12 1.67319 -0.00176 -0.00009 0.00010 0.00001 1.67320 D13 -2.60986 -0.00177 -0.00013 0.00010 -0.00003 -2.60988 D14 1.50316 0.00003 -0.00026 0.00016 -0.00010 1.50306 D15 -0.49685 0.00004 -0.00022 0.00020 -0.00001 -0.49686 D16 1.67299 -0.00176 -0.00007 0.00013 0.00006 1.67304 D17 -0.49718 0.00004 -0.00020 0.00019 -0.00002 -0.49720 D18 -2.49719 0.00005 -0.00016 0.00023 0.00007 -2.49712 D19 -3.12783 0.00070 -0.00012 -0.00022 -0.00033 -3.12817 D20 -1.04023 0.00070 -0.00011 -0.00027 -0.00038 -1.04061 D21 1.06798 0.00070 -0.00009 -0.00024 -0.00034 1.06764 D22 -0.96284 -0.00036 -0.00002 -0.00031 -0.00033 -0.96317 D23 1.12476 -0.00037 -0.00002 -0.00036 -0.00038 1.12438 D24 -3.05021 -0.00036 0.00000 -0.00034 -0.00033 -3.05055 D25 1.03002 -0.00034 -0.00007 -0.00032 -0.00038 1.02963 D26 3.11762 -0.00034 -0.00006 -0.00037 -0.00043 3.11719 D27 -1.05736 -0.00034 -0.00004 -0.00034 -0.00039 -1.05774 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.874689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5524 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5338 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0992 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.3973 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.0442 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.63 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3673 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5773 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6122 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0776 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.6055 -DE/DX = -0.0014 ! ! A9 A(1,2,11) 107.3411 -DE/DX = 0.0014 ! ! A10 A(3,2,10) 109.0334 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.689 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.571 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1108 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0236 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6704 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5987 -DE/DX = -0.0014 ! ! A17 A(4,3,9) 107.3434 -DE/DX = 0.0014 ! ! A18 A(8,3,9) 105.5675 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3937 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0605 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.654 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3585 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5593 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5998 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.1965 -DE/DX = 0.0007 ! ! D2 D(12,1,2,10) -55.1581 -DE/DX = -0.0004 ! ! D3 D(12,1,2,11) 59.0305 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -59.5827 -DE/DX = 0.0007 ! ! D5 D(13,1,2,10) 64.4557 -DE/DX = -0.0004 ! ! D6 D(13,1,2,11) 178.6443 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 61.1964 -DE/DX = 0.0007 ! ! D8 D(14,1,2,10) -174.7651 -DE/DX = -0.0004 ! ! D9 D(14,1,2,11) -60.5765 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -25.2001 -DE/DX = -0.0036 ! ! D11 D(1,2,3,8) -149.5416 -DE/DX = -0.0018 ! ! D12 D(1,2,3,9) 95.8665 -DE/DX = -0.0018 ! ! D13 D(10,2,3,4) -149.5339 -DE/DX = -0.0018 ! ! D14 D(10,2,3,8) 86.1247 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -28.4672 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 95.855 -DE/DX = -0.0018 ! ! D17 D(11,2,3,8) -28.4865 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -143.0783 -DE/DX = 0.0001 ! ! D19 D(2,3,4,5) -179.2117 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -59.6008 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 61.1907 -DE/DX = 0.0007 ! ! D22 D(8,3,4,5) -55.1668 -DE/DX = -0.0004 ! ! D23 D(8,3,4,6) 64.444 -DE/DX = -0.0004 ! ! D24 D(8,3,4,7) -174.7644 -DE/DX = -0.0004 ! ! D25 D(9,3,4,5) 59.0155 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) 178.6264 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -60.5821 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00849902 RMS(Int)= 0.00637514 Iteration 2 RMS(Cart)= 0.00004400 RMS(Int)= 0.00637507 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637507 Iteration 1 RMS(Cart)= 0.00559726 RMS(Int)= 0.00420028 Iteration 2 RMS(Cart)= 0.00368750 RMS(Int)= 0.00464803 Iteration 3 RMS(Cart)= 0.00242953 RMS(Int)= 0.00534316 Iteration 4 RMS(Cart)= 0.00160082 RMS(Int)= 0.00591679 Iteration 5 RMS(Cart)= 0.00105484 RMS(Int)= 0.00633106 Iteration 6 RMS(Cart)= 0.00069509 RMS(Int)= 0.00661672 Iteration 7 RMS(Cart)= 0.00045805 RMS(Int)= 0.00680974 Iteration 8 RMS(Cart)= 0.00030185 RMS(Int)= 0.00693883 Iteration 9 RMS(Cart)= 0.00019891 RMS(Int)= 0.00702467 Iteration 10 RMS(Cart)= 0.00013108 RMS(Int)= 0.00708157 Iteration 11 RMS(Cart)= 0.00008638 RMS(Int)= 0.00711920 Iteration 12 RMS(Cart)= 0.00005693 RMS(Int)= 0.00714405 Iteration 13 RMS(Cart)= 0.00003752 RMS(Int)= 0.00716046 Iteration 14 RMS(Cart)= 0.00002472 RMS(Int)= 0.00717128 Iteration 15 RMS(Cart)= 0.00001629 RMS(Int)= 0.00717842 Iteration 16 RMS(Cart)= 0.00001074 RMS(Int)= 0.00718312 Iteration 17 RMS(Cart)= 0.00000708 RMS(Int)= 0.00718622 Iteration 18 RMS(Cart)= 0.00000466 RMS(Int)= 0.00718827 Iteration 19 RMS(Cart)= 0.00000307 RMS(Int)= 0.00718961 Iteration 20 RMS(Cart)= 0.00000203 RMS(Int)= 0.00719050 Iteration 21 RMS(Cart)= 0.00000133 RMS(Int)= 0.00719109 Iteration 22 RMS(Cart)= 0.00000088 RMS(Int)= 0.00719147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494918 -0.125801 1.008304 2 6 0 0.615790 0.070345 -0.031541 3 6 0 2.071034 -0.070234 0.490405 4 6 0 2.268537 0.125776 1.998796 5 1 0 3.325566 0.007764 2.264069 6 1 0 1.957793 1.125203 2.328759 7 1 0 1.698417 -0.606752 2.579525 8 1 0 2.721602 0.602766 -0.081953 9 1 0 2.428435 -1.085869 0.268713 10 1 0 0.477108 -0.602744 -0.886734 11 1 0 0.480383 1.085962 -0.429823 12 1 0 -1.479918 -0.008295 0.541905 13 1 0 -0.463817 -1.125137 1.460689 14 1 0 -0.423203 0.607019 1.818591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534087 0.000000 3 C 2.618285 1.552393 0.000000 4 C 2.946362 2.618571 1.533842 0.000000 5 H 4.023790 3.551989 2.173895 1.096178 0.000000 6 H 3.053588 2.912853 2.195778 1.097402 1.767387 7 H 2.740578 2.906580 2.188863 1.094934 1.767698 8 H 3.473538 2.172661 1.097160 2.182270 2.494518 9 H 3.164604 2.170867 1.099271 2.118216 2.445879 10 H 2.182540 1.097104 2.172712 3.473650 4.291153 11 H 2.118440 1.099291 2.171124 3.165066 4.063820 12 H 1.096157 2.174170 3.551866 4.023857 5.104781 13 H 1.097403 2.195786 2.912000 3.052884 4.035878 14 H 1.094866 2.188724 2.905851 2.740353 3.822411 6 7 8 9 10 6 H 0.000000 7 H 1.769132 0.000000 8 H 2.582223 3.097306 0.000000 9 H 3.058453 2.470290 1.749400 0.000000 10 H 3.939241 3.675127 2.671830 2.318651 0.000000 11 H 3.129545 3.661292 2.318955 2.999952 1.749430 12 H 4.036771 3.822546 4.291312 4.063376 2.494861 13 H 3.417860 2.489131 3.938564 3.128493 2.582369 14 H 2.489564 2.559987 3.674490 3.660578 3.097236 11 12 13 14 11 H 0.000000 12 H 2.446310 0.000000 13 H 3.058514 1.767473 0.000000 14 H 2.470064 1.767819 1.769211 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0435381 5.2101724 4.0262644 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2373563292 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.55D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000613 0.003671 -0.001727 Rot= 1.000000 -0.000245 0.000000 0.000679 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450994414 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525215 -0.006797368 -0.001526329 2 6 0.000290060 0.010942581 0.001843906 3 6 -0.001370017 -0.010957592 0.001245320 4 6 0.001368882 0.006805562 -0.000839201 5 1 0.000009391 0.000027528 -0.000008169 6 1 0.000197531 -0.000020138 0.000452262 7 1 0.000006915 0.000025370 -0.000457647 8 1 0.000473912 0.000530539 0.001842904 9 1 -0.000198077 0.000040236 -0.002065434 10 1 -0.001534169 -0.000546713 0.001124360 11 1 0.001468532 -0.000042951 -0.001484563 12 1 -0.000000231 -0.000020466 -0.000019660 13 1 -0.000445707 0.000019668 0.000248460 14 1 0.000258194 -0.000006257 -0.000356210 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957592 RMS 0.002935103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005862910 RMS 0.001405881 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00331 0.01281 0.03356 0.04113 Eigenvalues --- 0.04245 0.04741 0.04833 0.04890 0.04952 Eigenvalues --- 0.07341 0.07540 0.10766 0.11234 0.12663 Eigenvalues --- 0.12772 0.13764 0.15415 0.15853 0.16196 Eigenvalues --- 0.21467 0.23901 0.28974 0.29254 0.31718 Eigenvalues --- 0.32848 0.33239 0.33301 0.33343 0.33531 Eigenvalues --- 0.33660 0.33884 0.34220 0.34482 0.35175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.40478661D-04 EMin= 2.55070931D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01646837 RMS(Int)= 0.00024679 Iteration 2 RMS(Cart)= 0.00027112 RMS(Int)= 0.00007350 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007350 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89900 0.00027 0.00000 0.00035 0.00035 2.89936 R2 2.07144 0.00001 0.00000 0.00006 0.00006 2.07150 R3 2.07379 0.00007 0.00000 -0.00038 -0.00038 2.07341 R4 2.06900 -0.00025 0.00000 -0.00001 -0.00001 2.06899 R5 2.93360 0.00084 0.00000 0.00361 0.00361 2.93721 R6 2.07323 -0.00035 0.00000 -0.00021 -0.00021 2.07301 R7 2.07736 0.00032 0.00000 -0.00055 -0.00055 2.07681 R8 2.89854 0.00023 0.00000 0.00034 0.00034 2.89888 R9 2.07333 -0.00035 0.00000 -0.00017 -0.00017 2.07316 R10 2.07732 0.00031 0.00000 -0.00044 -0.00044 2.07688 R11 2.07148 0.00001 0.00000 0.00001 0.00001 2.07148 R12 2.07379 0.00006 0.00000 -0.00037 -0.00037 2.07342 R13 2.06913 -0.00026 0.00000 -0.00007 -0.00007 2.06906 A1 1.92675 -0.00007 0.00000 -0.00102 -0.00102 1.92573 A2 1.95556 0.00084 0.00000 0.00104 0.00104 1.95659 A3 1.94834 -0.00065 0.00000 0.00054 0.00054 1.94889 A4 1.87390 -0.00030 0.00000 -0.00055 -0.00055 1.87335 A5 1.87759 0.00021 0.00000 -0.00015 -0.00015 1.87744 A6 1.87818 -0.00005 0.00000 0.00009 0.00009 1.87827 A7 2.02554 0.00119 0.00000 0.00384 0.00369 2.02923 A8 1.93735 -0.00375 0.00000 -0.02600 -0.02595 1.91140 A9 1.84889 0.00306 0.00000 0.02334 0.02333 1.87222 A10 1.90183 0.00091 0.00000 0.00112 0.00100 1.90284 A11 1.89753 -0.00146 0.00000 -0.00031 -0.00052 1.89700 A12 1.84297 0.00003 0.00000 -0.00131 -0.00113 1.84184 A13 2.02614 0.00116 0.00000 0.00412 0.00399 2.03013 A14 1.90171 0.00093 0.00000 0.00158 0.00147 1.90318 A15 1.89720 -0.00146 0.00000 -0.00053 -0.00073 1.89647 A16 1.93722 -0.00374 0.00000 -0.02597 -0.02591 1.91130 A17 1.84890 0.00307 0.00000 0.02296 0.02294 1.87184 A18 1.84288 0.00002 0.00000 -0.00157 -0.00140 1.84148 A19 1.92665 -0.00006 0.00000 -0.00129 -0.00129 1.92536 A20 1.95585 0.00083 0.00000 0.00106 0.00106 1.95691 A21 1.94877 -0.00068 0.00000 0.00051 0.00051 1.94928 A22 1.87374 -0.00030 0.00000 -0.00057 -0.00057 1.87318 A23 1.87729 0.00023 0.00000 0.00019 0.00019 1.87748 A24 1.87798 -0.00003 0.00000 0.00004 0.00004 1.87802 D1 -3.14015 0.00060 0.00000 0.00188 0.00190 -3.13825 D2 -0.95647 -0.00043 0.00000 -0.01601 -0.01592 -0.97239 D3 1.03576 -0.00054 0.00000 -0.01735 -0.01746 1.01830 D4 -1.05254 0.00073 0.00000 0.00117 0.00119 -1.05135 D5 1.13115 -0.00030 0.00000 -0.01672 -0.01663 1.11452 D6 3.12338 -0.00041 0.00000 -0.01806 -0.01817 3.10521 D7 1.05549 0.00081 0.00000 0.00240 0.00242 1.05791 D8 -3.04401 -0.00023 0.00000 -0.01549 -0.01540 -3.05941 D9 -1.05178 -0.00034 0.00000 -0.01683 -0.01694 -1.06873 D10 -0.37700 -0.00586 0.00000 0.00000 0.00000 -0.37700 D11 -2.57889 -0.00247 0.00000 0.03077 0.03079 -2.54810 D12 1.70414 -0.00221 0.00000 0.03207 0.03206 1.73620 D13 -2.57871 -0.00247 0.00000 0.03142 0.03144 -2.54727 D14 1.50259 0.00092 0.00000 0.06219 0.06223 1.56481 D15 -0.49757 0.00118 0.00000 0.06349 0.06350 -0.43408 D16 1.70398 -0.00221 0.00000 0.03254 0.03252 1.73650 D17 -0.49792 0.00118 0.00000 0.06331 0.06331 -0.43460 D18 -2.49807 0.00144 0.00000 0.06461 0.06458 -2.43349 D19 -3.14051 0.00060 0.00000 -0.00016 -0.00014 -3.14066 D20 -1.05297 0.00073 0.00000 -0.00105 -0.00103 -1.05400 D21 1.05529 0.00079 0.00000 0.00012 0.00014 1.05543 D22 -0.95662 -0.00043 0.00000 -0.01718 -0.01710 -0.97372 D23 1.13092 -0.00030 0.00000 -0.01807 -0.01798 1.11293 D24 -3.04400 -0.00024 0.00000 -0.01690 -0.01682 -3.06082 D25 1.03543 -0.00054 0.00000 -0.01903 -0.01914 1.01629 D26 3.12297 -0.00040 0.00000 -0.01992 -0.02003 3.10294 D27 -1.05194 -0.00034 0.00000 -0.01875 -0.01886 -1.07081 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.051250 0.001800 NO RMS Displacement 0.016417 0.001200 NO Predicted change in Energy=-2.259295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501148 -0.122902 1.006707 2 6 0 0.613889 0.071717 -0.029058 3 6 0 2.070725 -0.071097 0.493529 4 6 0 2.274380 0.122693 2.001571 5 1 0 3.332497 0.002101 2.261307 6 1 0 1.967987 1.122152 2.334832 7 1 0 1.705527 -0.609403 2.584021 8 1 0 2.717846 0.623859 -0.055863 9 1 0 2.437751 -1.075936 0.241593 10 1 0 0.463772 -0.623607 -0.864151 11 1 0 0.490096 1.076443 -0.456849 12 1 0 -1.483768 -0.004921 0.535358 13 1 0 -0.473826 -1.121699 1.460037 14 1 0 -0.432916 0.610600 1.816672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534273 0.000000 3 C 2.623084 1.554305 0.000000 4 C 2.958653 2.623602 1.534022 0.000000 5 H 4.035651 3.555482 2.173124 1.096182 0.000000 6 H 3.067687 2.919756 2.196542 1.097205 1.766864 7 H 2.755725 2.912693 2.189361 1.094899 1.767798 8 H 3.471114 2.175366 1.097069 2.163531 2.476621 9 H 3.182892 2.171827 1.099036 2.135632 2.458044 10 H 2.163766 1.096991 2.175054 3.470969 4.288307 11 H 2.136116 1.099001 2.172200 3.183888 4.076987 12 H 1.096189 2.173615 3.555354 4.036055 5.116185 13 H 1.097201 2.196536 2.917644 3.065030 4.048834 14 H 1.094863 2.189272 2.912668 2.757116 3.840091 6 7 8 9 10 6 H 0.000000 7 H 1.768972 0.000000 8 H 2.554605 3.084592 0.000000 9 H 3.071469 2.498154 1.748209 0.000000 10 H 3.942566 3.664975 2.700065 2.307350 0.000000 11 H 3.159072 3.683238 2.308353 2.985618 1.748358 12 H 4.052531 3.838491 4.289343 4.075742 2.476753 13 H 3.429662 2.505068 3.941027 3.156577 2.555198 14 H 2.508886 2.578792 3.665223 3.683205 3.084497 11 12 13 14 11 H 0.000000 12 H 2.459667 0.000000 13 H 3.071714 1.766977 0.000000 14 H 2.497570 1.767744 1.769102 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0742323 5.1753586 4.0085106 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1041523866 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000730 0.002551 0.001896 Rot= 1.000000 -0.000196 -0.000002 0.000430 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.451218373 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079928 -0.003826151 -0.000815161 2 6 0.000351855 0.007140156 0.000925607 3 6 -0.000773345 -0.007211507 0.000494536 4 6 0.000562067 0.003886021 -0.000606700 5 1 -0.000005914 -0.000013439 0.000021245 6 1 -0.000033620 -0.000000281 -0.000010022 7 1 0.000001893 -0.000010739 0.000001704 8 1 0.000018772 0.000004489 0.000061830 9 1 -0.000016997 0.000012471 -0.000047579 10 1 -0.000073637 -0.000004945 0.000008459 11 1 0.000014698 -0.000002084 -0.000044917 12 1 0.000016644 0.000010937 -0.000007958 13 1 0.000019760 0.000007199 0.000024122 14 1 -0.000002249 0.000007874 -0.000005165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211507 RMS 0.001798972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003466965 RMS 0.000742609 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.26D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 4.0363D+00 4.8652D-01 Trust test= 9.91D-01 RLast= 1.62D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00336 0.01276 0.03356 0.04121 Eigenvalues --- 0.04245 0.04739 0.04832 0.04892 0.04951 Eigenvalues --- 0.07332 0.07559 0.10760 0.11123 0.12662 Eigenvalues --- 0.12772 0.13776 0.15445 0.15804 0.16201 Eigenvalues --- 0.21493 0.23989 0.28965 0.29251 0.31793 Eigenvalues --- 0.32844 0.33240 0.33299 0.33343 0.33528 Eigenvalues --- 0.33660 0.33886 0.34233 0.34490 0.35223 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54443934D-07 EMin= 2.55042203D-03 Quartic linear search produced a step of 0.02152. Iteration 1 RMS(Cart)= 0.00133874 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89936 -0.00002 0.00001 -0.00002 -0.00001 2.89935 R2 2.07150 -0.00001 0.00000 -0.00004 -0.00004 2.07146 R3 2.07341 0.00001 -0.00001 0.00000 0.00000 2.07341 R4 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R5 2.93721 0.00005 0.00008 0.00022 0.00030 2.93751 R6 2.07301 0.00000 0.00000 0.00003 0.00003 2.07304 R7 2.07681 0.00002 -0.00001 0.00003 0.00002 2.07683 R8 2.89888 -0.00003 0.00001 -0.00008 -0.00008 2.89880 R9 2.07316 -0.00001 0.00000 -0.00003 -0.00004 2.07312 R10 2.07688 -0.00001 -0.00001 -0.00008 -0.00009 2.07679 R11 2.07148 0.00000 0.00000 0.00001 0.00001 2.07150 R12 2.07342 0.00000 -0.00001 -0.00003 -0.00003 2.07338 R13 2.06906 0.00001 0.00000 0.00004 0.00004 2.06910 A1 1.92573 -0.00001 -0.00002 -0.00004 -0.00007 1.92566 A2 1.95659 0.00000 0.00002 -0.00016 -0.00013 1.95646 A3 1.94889 0.00000 0.00001 0.00013 0.00014 1.94902 A4 1.87335 0.00002 -0.00001 0.00024 0.00023 1.87358 A5 1.87744 0.00000 0.00000 -0.00005 -0.00005 1.87739 A6 1.87827 -0.00001 0.00000 -0.00012 -0.00011 1.87816 A7 2.02923 -0.00009 0.00008 -0.00048 -0.00040 2.02883 A8 1.91140 -0.00135 -0.00056 -0.00018 -0.00074 1.91067 A9 1.87222 0.00139 0.00050 0.00003 0.00053 1.87275 A10 1.90284 0.00013 0.00002 0.00057 0.00059 1.90342 A11 1.89700 -0.00001 -0.00001 0.00022 0.00020 1.89721 A12 1.84184 -0.00004 -0.00002 -0.00014 -0.00016 1.84168 A13 2.03013 -0.00013 0.00009 -0.00086 -0.00078 2.02935 A14 1.90318 0.00013 0.00003 0.00027 0.00030 1.90348 A15 1.89647 -0.00002 -0.00002 0.00013 0.00011 1.89658 A16 1.91130 -0.00133 -0.00056 -0.00014 -0.00069 1.91061 A17 1.87184 0.00143 0.00049 0.00055 0.00105 1.87289 A18 1.84148 -0.00004 -0.00003 0.00014 0.00011 1.84159 A19 1.92536 0.00003 -0.00003 0.00038 0.00035 1.92571 A20 1.95691 -0.00002 0.00002 -0.00033 -0.00031 1.95660 A21 1.94928 -0.00002 0.00001 -0.00004 -0.00003 1.94925 A22 1.87318 0.00001 -0.00001 0.00026 0.00025 1.87343 A23 1.87748 -0.00001 0.00000 -0.00021 -0.00020 1.87728 A24 1.87802 0.00001 0.00000 -0.00006 -0.00006 1.87796 D1 -3.13825 0.00067 0.00004 0.00175 0.00179 -3.13647 D2 -0.97239 -0.00034 -0.00034 0.00200 0.00166 -0.97073 D3 1.01830 -0.00033 -0.00038 0.00176 0.00138 1.01968 D4 -1.05135 0.00068 0.00003 0.00192 0.00195 -1.04940 D5 1.11452 -0.00033 -0.00036 0.00218 0.00182 1.11634 D6 3.10521 -0.00032 -0.00039 0.00194 0.00154 3.10675 D7 1.05791 0.00067 0.00005 0.00175 0.00180 1.05971 D8 -3.05941 -0.00034 -0.00033 0.00201 0.00168 -3.05773 D9 -1.06873 -0.00032 -0.00036 0.00177 0.00140 -1.06733 D10 -0.37700 -0.00347 0.00000 0.00000 0.00000 -0.37699 D11 -2.54810 -0.00168 0.00066 0.00061 0.00128 -2.54682 D12 1.73620 -0.00170 0.00069 0.00023 0.00092 1.73712 D13 -2.54727 -0.00170 0.00068 0.00013 0.00081 -2.54646 D14 1.56481 0.00009 0.00134 0.00074 0.00208 1.56689 D15 -0.43408 0.00007 0.00137 0.00036 0.00173 -0.43235 D16 1.73650 -0.00171 0.00070 -0.00012 0.00058 1.73708 D17 -0.43460 0.00007 0.00136 0.00049 0.00185 -0.43275 D18 -2.43349 0.00005 0.00139 0.00011 0.00150 -2.43200 D19 -3.14066 0.00067 0.00000 0.00203 0.00203 -3.13863 D20 -1.05400 0.00070 -0.00002 0.00240 0.00238 -1.05162 D21 1.05543 0.00068 0.00000 0.00207 0.00207 1.05750 D22 -0.97372 -0.00037 -0.00037 0.00163 0.00126 -0.97246 D23 1.11293 -0.00034 -0.00039 0.00200 0.00161 1.11455 D24 -3.06082 -0.00036 -0.00036 0.00166 0.00130 -3.05952 D25 1.01629 -0.00032 -0.00041 0.00201 0.00160 1.01789 D26 3.10294 -0.00030 -0.00043 0.00238 0.00195 3.10489 D27 -1.07081 -0.00031 -0.00041 0.00205 0.00164 -1.06917 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005282 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-4.116409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500532 -0.122324 1.007079 2 6 0 0.614050 0.071971 -0.029228 3 6 0 2.071027 -0.071593 0.493228 4 6 0 2.273767 0.122148 2.001359 5 1 0 3.331902 0.003292 2.261849 6 1 0 1.965192 1.120961 2.334487 7 1 0 1.705897 -0.611076 2.583387 8 1 0 2.718427 0.623928 -0.055080 9 1 0 2.437977 -1.076179 0.240381 10 1 0 0.462649 -0.623597 -0.863906 11 1 0 0.490639 1.076551 -0.457498 12 1 0 -1.483331 -0.005699 0.535812 13 1 0 -0.472048 -1.120533 1.461628 14 1 0 -0.432806 0.612150 1.816207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534268 0.000000 3 C 2.622887 1.554463 0.000000 4 C 2.957211 2.623063 1.533981 0.000000 5 H 4.034573 3.555344 2.173346 1.096190 0.000000 6 H 3.063913 2.917724 2.196274 1.097187 1.767019 7 H 2.755350 2.912806 2.189320 1.094920 1.767690 8 H 3.470846 2.175713 1.097050 2.162972 2.475823 9 H 3.183159 2.172014 1.098990 2.136352 2.459816 10 H 2.163233 1.097007 2.175639 3.470739 4.289050 11 H 2.136518 1.099011 2.172496 3.183773 4.076703 12 H 1.096169 2.173548 3.555224 4.034843 5.115247 13 H 1.097199 2.196435 2.916386 3.061873 4.046403 14 H 1.094864 2.189367 2.913238 2.756795 3.839574 6 7 8 9 10 6 H 0.000000 7 H 1.768937 0.000000 8 H 2.554297 3.084146 0.000000 9 H 3.071845 2.498387 1.748232 0.000000 10 H 3.940918 3.664648 2.701676 2.307856 0.000000 11 H 3.157762 3.684008 2.308646 2.985533 1.748271 12 H 4.049309 3.837996 4.289564 4.075520 2.475448 13 H 3.424371 2.502266 3.939883 3.156209 2.555134 14 H 2.505573 2.580484 3.664986 3.684437 3.084139 11 12 13 14 11 H 0.000000 12 H 2.460587 0.000000 13 H 3.071968 1.767111 0.000000 14 H 2.497629 1.767697 1.769027 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0699463 5.1786917 4.0100705 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1126566758 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.57D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000114 0.000323 -0.000066 Rot= 1.000000 -0.000012 -0.000005 0.000081 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.451218769 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091049 -0.003756924 -0.000799420 2 6 0.000371756 0.007044658 0.000905638 3 6 -0.000854101 -0.007053427 0.000459275 4 6 0.000570975 0.003760916 -0.000560979 5 1 -0.000004500 0.000001470 0.000002992 6 1 -0.000000379 0.000004548 -0.000004654 7 1 0.000000810 0.000007339 0.000005188 8 1 -0.000001749 -0.000004060 -0.000005515 9 1 0.000002592 -0.000005196 0.000010347 10 1 0.000007978 -0.000007139 0.000000360 11 1 0.000003135 -0.000004813 -0.000006601 12 1 0.000000300 0.000001595 -0.000003620 13 1 -0.000003316 0.000004635 0.000001791 14 1 -0.000002451 0.000006399 -0.000004801 ------------------------------------------------------------------- Cartesian Forces: Max 0.007053427 RMS 0.001764899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003410619 RMS 0.000729796 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.96D-07 DEPred=-4.12D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 8.66D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00336 0.01244 0.03350 0.04109 Eigenvalues --- 0.04247 0.04739 0.04823 0.04891 0.04957 Eigenvalues --- 0.07380 0.07567 0.10758 0.11343 0.12658 Eigenvalues --- 0.12774 0.13744 0.15445 0.15926 0.16198 Eigenvalues --- 0.21471 0.24412 0.28969 0.29241 0.31977 Eigenvalues --- 0.32842 0.33250 0.33300 0.33353 0.33528 Eigenvalues --- 0.33669 0.33887 0.34259 0.34493 0.35521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08021653D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95991 0.04009 Iteration 1 RMS(Cart)= 0.00008461 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89935 0.00001 0.00000 0.00001 0.00001 2.89935 R2 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R3 2.07341 0.00000 0.00000 0.00000 0.00000 2.07340 R4 2.06899 0.00000 0.00000 0.00000 0.00000 2.06900 R5 2.93751 0.00000 -0.00001 0.00002 0.00000 2.93751 R6 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R7 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 R8 2.89880 0.00000 0.00000 -0.00002 -0.00001 2.89879 R9 2.07312 0.00000 0.00000 0.00000 0.00001 2.07313 R10 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 R11 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 R12 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 R13 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A1 1.92566 0.00000 0.00000 -0.00001 -0.00001 1.92565 A2 1.95646 0.00000 0.00001 0.00001 0.00001 1.95647 A3 1.94902 0.00000 -0.00001 0.00001 0.00001 1.94903 A4 1.87358 0.00000 -0.00001 0.00001 0.00000 1.87358 A5 1.87739 0.00000 0.00000 -0.00001 -0.00001 1.87738 A6 1.87816 0.00000 0.00000 0.00000 0.00000 1.87816 A7 2.02883 0.00003 0.00002 0.00007 0.00009 2.02892 A8 1.91067 -0.00132 0.00003 -0.00001 0.00002 1.91069 A9 1.87275 0.00132 -0.00002 0.00001 -0.00001 1.87274 A10 1.90342 0.00004 -0.00002 -0.00005 -0.00007 1.90335 A11 1.89721 -0.00004 -0.00001 -0.00001 -0.00002 1.89719 A12 1.84168 -0.00001 0.00001 -0.00002 -0.00002 1.84166 A13 2.02935 0.00002 0.00003 0.00000 0.00003 2.02938 A14 1.90348 0.00004 -0.00001 -0.00007 -0.00008 1.90340 A15 1.89658 -0.00003 0.00000 0.00004 0.00004 1.89662 A16 1.91061 -0.00132 0.00003 0.00000 0.00003 1.91064 A17 1.87289 0.00132 -0.00004 0.00002 -0.00002 1.87286 A18 1.84159 -0.00001 0.00000 0.00001 0.00001 1.84160 A19 1.92571 0.00000 -0.00001 0.00001 0.00000 1.92571 A20 1.95660 0.00000 0.00001 -0.00001 0.00000 1.95660 A21 1.94925 0.00000 0.00000 0.00002 0.00002 1.94928 A22 1.87343 0.00000 -0.00001 0.00002 0.00001 1.87343 A23 1.87728 0.00000 0.00001 -0.00003 -0.00003 1.87726 A24 1.87796 0.00000 0.00000 0.00000 0.00000 1.87797 D1 -3.13647 0.00067 -0.00007 0.00005 -0.00002 -3.13649 D2 -0.97073 -0.00035 -0.00007 0.00004 -0.00003 -0.97075 D3 1.01968 -0.00032 -0.00006 0.00001 -0.00004 1.01964 D4 -1.04940 0.00067 -0.00008 0.00005 -0.00002 -1.04942 D5 1.11634 -0.00035 -0.00007 0.00004 -0.00003 1.11631 D6 3.10675 -0.00033 -0.00006 0.00001 -0.00005 3.10670 D7 1.05971 0.00067 -0.00007 0.00007 -0.00001 1.05971 D8 -3.05773 -0.00035 -0.00007 0.00005 -0.00002 -3.05775 D9 -1.06733 -0.00032 -0.00006 0.00003 -0.00003 -1.06736 D10 -0.37699 -0.00341 0.00000 0.00000 0.00000 -0.37699 D11 -2.54682 -0.00169 -0.00005 0.00005 0.00000 -2.54682 D12 1.73712 -0.00168 -0.00004 0.00005 0.00001 1.73713 D13 -2.54646 -0.00169 -0.00003 -0.00001 -0.00004 -2.54650 D14 1.56689 0.00003 -0.00008 0.00004 -0.00004 1.56685 D15 -0.43235 0.00004 -0.00007 0.00004 -0.00002 -0.43237 D16 1.73708 -0.00168 -0.00002 0.00005 0.00003 1.73710 D17 -0.43275 0.00004 -0.00007 0.00010 0.00003 -0.43273 D18 -2.43200 0.00005 -0.00006 0.00010 0.00004 -2.43195 D19 -3.13863 0.00068 -0.00008 0.00012 0.00004 -3.13859 D20 -1.05162 0.00067 -0.00010 0.00014 0.00004 -1.05158 D21 1.05750 0.00068 -0.00008 0.00014 0.00006 1.05757 D22 -0.97246 -0.00035 -0.00005 0.00003 -0.00002 -0.97248 D23 1.11455 -0.00035 -0.00006 0.00005 -0.00001 1.11453 D24 -3.05952 -0.00035 -0.00005 0.00005 0.00000 -3.05951 D25 1.01789 -0.00032 -0.00006 0.00006 -0.00001 1.01788 D26 3.10489 -0.00033 -0.00008 0.00008 0.00000 3.10489 D27 -1.06917 -0.00032 -0.00007 0.00008 0.00001 -1.06915 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-8.078077D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5545 -DE/DX = 0.0 ! ! R6 R(2,10) 1.097 -DE/DX = 0.0 ! ! R7 R(2,11) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,8) 1.097 -DE/DX = 0.0 ! ! R10 R(3,9) 1.099 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.3324 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.0969 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.6709 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3482 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5663 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6105 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2436 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4732 -DE/DX = -0.0013 ! ! A9 A(1,2,11) 107.3009 -DE/DX = 0.0013 ! ! A10 A(3,2,10) 109.0581 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7019 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.5203 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2731 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0615 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6661 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.47 -DE/DX = -0.0013 ! ! A17 A(4,3,9) 107.3085 -DE/DX = 0.0013 ! ! A18 A(8,3,9) 105.5155 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3352 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1052 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6841 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3395 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5603 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5993 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.7064 -DE/DX = 0.0007 ! ! D2 D(12,1,2,10) -55.6185 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 58.4233 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -60.1261 -DE/DX = 0.0007 ! ! D5 D(13,1,2,10) 63.9618 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) 178.0036 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 60.717 -DE/DX = 0.0007 ! ! D8 D(14,1,2,10) -175.1951 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -61.1533 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -21.6002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,8) -145.9223 -DE/DX = -0.0017 ! ! D12 D(1,2,3,9) 99.5296 -DE/DX = -0.0017 ! ! D13 D(10,2,3,4) -145.9016 -DE/DX = -0.0017 ! ! D14 D(10,2,3,8) 89.7763 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -24.7718 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 99.5272 -DE/DX = -0.0017 ! ! D17 D(11,2,3,8) -24.7949 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -139.3431 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8301 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -60.2534 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 60.5905 -DE/DX = 0.0007 ! ! D22 D(8,3,4,5) -55.7179 -DE/DX = -0.0004 ! ! D23 D(8,3,4,6) 63.8588 -DE/DX = -0.0004 ! ! D24 D(8,3,4,7) -175.2973 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 58.3206 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) 177.8973 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -61.2588 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843796 RMS(Int)= 0.00637498 Iteration 2 RMS(Cart)= 0.00004417 RMS(Int)= 0.00637491 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637491 Iteration 1 RMS(Cart)= 0.00555662 RMS(Int)= 0.00419989 Iteration 2 RMS(Cart)= 0.00366041 RMS(Int)= 0.00464767 Iteration 3 RMS(Cart)= 0.00241150 RMS(Int)= 0.00534274 Iteration 4 RMS(Cart)= 0.00158883 RMS(Int)= 0.00591625 Iteration 5 RMS(Cart)= 0.00104686 RMS(Int)= 0.00633040 Iteration 6 RMS(Cart)= 0.00068979 RMS(Int)= 0.00661595 Iteration 7 RMS(Cart)= 0.00045452 RMS(Int)= 0.00680889 Iteration 8 RMS(Cart)= 0.00029950 RMS(Int)= 0.00693791 Iteration 9 RMS(Cart)= 0.00019736 RMS(Int)= 0.00702370 Iteration 10 RMS(Cart)= 0.00013005 RMS(Int)= 0.00708056 Iteration 11 RMS(Cart)= 0.00008570 RMS(Int)= 0.00711816 Iteration 12 RMS(Cart)= 0.00005647 RMS(Int)= 0.00714300 Iteration 13 RMS(Cart)= 0.00003721 RMS(Int)= 0.00715939 Iteration 14 RMS(Cart)= 0.00002452 RMS(Int)= 0.00717020 Iteration 15 RMS(Cart)= 0.00001616 RMS(Int)= 0.00717733 Iteration 16 RMS(Cart)= 0.00001065 RMS(Int)= 0.00718203 Iteration 17 RMS(Cart)= 0.00000702 RMS(Int)= 0.00718513 Iteration 18 RMS(Cart)= 0.00000462 RMS(Int)= 0.00718717 Iteration 19 RMS(Cart)= 0.00000305 RMS(Int)= 0.00718852 Iteration 20 RMS(Cart)= 0.00000201 RMS(Int)= 0.00718940 Iteration 21 RMS(Cart)= 0.00000132 RMS(Int)= 0.00718999 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.00719037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495472 -0.107673 1.011512 2 6 0 0.614686 0.057378 -0.034615 3 6 0 2.073980 -0.057024 0.488655 4 6 0 2.267040 0.107500 2.001540 5 1 0 3.325841 0.000158 2.264323 6 1 0 1.940857 1.093841 2.354573 7 1 0 1.708651 -0.647163 2.565113 8 1 0 2.708089 0.646553 -0.064909 9 1 0 2.459079 -1.056572 0.242855 10 1 0 0.476870 -0.646204 -0.864933 11 1 0 0.472828 1.056920 -0.468963 12 1 0 -1.480231 -0.002496 0.541633 13 1 0 -0.466103 -1.093398 1.492557 14 1 0 -0.423303 0.648181 1.800365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534299 0.000000 3 C 2.622600 1.554490 0.000000 4 C 2.942435 2.622730 1.534002 0.000000 5 H 4.022884 3.555102 2.173343 1.096192 0.000000 6 H 3.030371 2.922534 2.196329 1.097222 1.767050 7 H 2.750070 2.907184 2.189385 1.094955 1.767710 8 H 3.462707 2.174944 1.097063 2.180669 2.494949 9 H 3.196969 2.172477 1.099006 2.117762 2.440141 10 H 2.180943 1.097019 2.174878 3.462578 4.280965 11 H 2.117944 1.099030 2.172922 3.197496 4.089900 12 H 1.096175 2.173551 3.555024 4.023117 5.105487 13 H 1.097234 2.196507 2.921287 3.028414 4.021234 14 H 1.094902 2.189433 2.907631 2.751499 3.832919 6 7 8 9 10 6 H 0.000000 7 H 1.768995 0.000000 8 H 2.577325 3.096707 0.000000 9 H 3.058133 2.474598 1.748531 0.000000 10 H 3.941603 3.644517 2.699925 2.307542 0.000000 11 H 3.182582 3.692800 2.308257 2.986424 1.748554 12 H 4.023997 3.831323 4.281493 4.088827 2.494601 13 H 3.364602 2.465575 3.940638 3.181163 2.578166 14 H 2.468808 2.609211 3.644840 3.693256 3.096701 11 12 13 14 11 H 0.000000 12 H 2.440923 0.000000 13 H 3.058271 1.767139 0.000000 14 H 2.473856 1.767734 1.769088 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0153731 5.2163346 4.0171608 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1840663051 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.47D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000534 0.003757 -0.001481 Rot= 1.000000 -0.000248 -0.000001 0.000700 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450383669 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459668 -0.006656457 -0.001260767 2 6 0.000205359 0.010691924 0.001530111 3 6 -0.001099970 -0.010703791 0.001031509 4 6 0.001151005 0.006659856 -0.000647755 5 1 0.000005345 0.000024648 -0.000004450 6 1 0.000190579 -0.000035446 0.000449793 7 1 -0.000000773 0.000026229 -0.000451534 8 1 0.000455087 0.000509241 0.001867853 9 1 -0.000197654 0.000090118 -0.002073313 10 1 -0.001536216 -0.000526450 0.001154111 11 1 0.001478453 -0.000094325 -0.001489377 12 1 0.000000205 -0.000017467 -0.000013785 13 1 -0.000443336 0.000037765 0.000249826 14 1 0.000251583 -0.000005845 -0.000342223 ------------------------------------------------------------------- Cartesian Forces: Max 0.010703791 RMS 0.002859082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005652739 RMS 0.001363836 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00336 0.01245 0.03347 0.04102 Eigenvalues --- 0.04249 0.04739 0.04822 0.04891 0.04957 Eigenvalues --- 0.07379 0.07557 0.10756 0.11340 0.12659 Eigenvalues --- 0.12774 0.13734 0.15446 0.15930 0.16192 Eigenvalues --- 0.21448 0.24414 0.28977 0.29244 0.31957 Eigenvalues --- 0.32841 0.33249 0.33302 0.33352 0.33529 Eigenvalues --- 0.33669 0.33885 0.34252 0.34490 0.35516 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.48119911D-04 EMin= 2.55243929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01666348 RMS(Int)= 0.00025522 Iteration 2 RMS(Cart)= 0.00028308 RMS(Int)= 0.00007611 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007611 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89940 0.00026 0.00000 0.00043 0.00043 2.89983 R2 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R3 2.07347 0.00007 0.00000 -0.00043 -0.00043 2.07304 R4 2.06907 -0.00023 0.00000 0.00008 0.00008 2.06914 R5 2.93756 0.00078 0.00000 0.00389 0.00389 2.94145 R6 2.07307 -0.00035 0.00000 -0.00012 -0.00012 2.07295 R7 2.07687 0.00032 0.00000 -0.00044 -0.00044 2.07643 R8 2.89884 0.00023 0.00000 0.00013 0.00013 2.89897 R9 2.07315 -0.00035 0.00000 -0.00016 -0.00016 2.07299 R10 2.07682 0.00031 0.00000 -0.00052 -0.00052 2.07630 R11 2.07150 0.00000 0.00000 -0.00006 -0.00006 2.07145 R12 2.07345 0.00005 0.00000 -0.00045 -0.00045 2.07300 R13 2.06917 -0.00025 0.00000 -0.00002 -0.00002 2.06914 A1 1.92562 -0.00006 0.00000 -0.00121 -0.00121 1.92441 A2 1.95649 0.00084 0.00000 0.00106 0.00106 1.95755 A3 1.94904 -0.00064 0.00000 0.00081 0.00081 1.94985 A4 1.87357 -0.00030 0.00000 -0.00027 -0.00027 1.87331 A5 1.87739 0.00021 0.00000 -0.00040 -0.00040 1.87699 A6 1.87816 -0.00005 0.00000 -0.00006 -0.00006 1.87810 A7 2.02842 0.00113 0.00000 0.00402 0.00388 2.03230 A8 1.93497 -0.00366 0.00000 -0.02650 -0.02644 1.90852 A9 1.84825 0.00300 0.00000 0.02360 0.02358 1.87183 A10 1.90235 0.00093 0.00000 0.00148 0.00136 1.90371 A11 1.89773 -0.00145 0.00000 -0.00039 -0.00061 1.89712 A12 1.84207 0.00002 0.00000 -0.00159 -0.00141 1.84066 A13 2.02889 0.00108 0.00000 0.00305 0.00290 2.03179 A14 1.90240 0.00095 0.00000 0.00155 0.00142 1.90382 A15 1.89715 -0.00144 0.00000 -0.00003 -0.00023 1.89693 A16 1.93490 -0.00364 0.00000 -0.02624 -0.02619 1.90871 A17 1.84837 0.00301 0.00000 0.02367 0.02366 1.87203 A18 1.84201 0.00002 0.00000 -0.00125 -0.00107 1.84094 A19 1.92568 -0.00005 0.00000 -0.00081 -0.00081 1.92487 A20 1.95662 0.00083 0.00000 0.00064 0.00064 1.95726 A21 1.94928 -0.00069 0.00000 0.00065 0.00065 1.94993 A22 1.87343 -0.00030 0.00000 -0.00010 -0.00010 1.87333 A23 1.87727 0.00023 0.00000 -0.00041 -0.00041 1.87685 A24 1.87797 -0.00003 0.00000 -0.00001 -0.00001 1.87795 D1 3.13431 0.00057 0.00000 0.00514 0.00516 3.13947 D2 -0.96420 -0.00041 0.00000 -0.01264 -0.01254 -0.97674 D3 1.02546 -0.00052 0.00000 -0.01442 -0.01454 1.01092 D4 -1.06182 0.00070 0.00000 0.00468 0.00470 -1.05712 D5 1.12286 -0.00028 0.00000 -0.01309 -0.01300 1.10986 D6 3.11251 -0.00038 0.00000 -0.01488 -0.01500 3.09752 D7 1.04732 0.00077 0.00000 0.00593 0.00595 1.05327 D8 -3.05119 -0.00021 0.00000 -0.01185 -0.01175 -3.06294 D9 -1.06153 -0.00031 0.00000 -0.01363 -0.01375 -1.07528 D10 -0.31416 -0.00565 0.00000 0.00000 0.00000 -0.31416 D11 -2.51565 -0.00236 0.00000 0.03207 0.03209 -2.48356 D12 1.76807 -0.00211 0.00000 0.03273 0.03272 1.80079 D13 -2.51533 -0.00236 0.00000 0.03171 0.03173 -2.48360 D14 1.56637 0.00094 0.00000 0.06377 0.06382 1.63019 D15 -0.43309 0.00118 0.00000 0.06444 0.06445 -0.36864 D16 1.76804 -0.00210 0.00000 0.03301 0.03300 1.80104 D17 -0.43344 0.00119 0.00000 0.06508 0.06509 -0.36836 D18 -2.43291 0.00144 0.00000 0.06575 0.06572 -2.36719 D19 3.13221 0.00056 0.00000 0.00409 0.00410 3.13631 D20 -1.06398 0.00070 0.00000 0.00383 0.00384 -1.06013 D21 1.04518 0.00076 0.00000 0.00473 0.00474 1.04992 D22 -0.96592 -0.00042 0.00000 -0.01417 -0.01407 -0.97999 D23 1.12108 -0.00028 0.00000 -0.01443 -0.01433 1.10675 D24 -3.05295 -0.00022 0.00000 -0.01353 -0.01343 -3.06638 D25 1.02371 -0.00051 0.00000 -0.01539 -0.01550 1.00820 D26 3.11070 -0.00038 0.00000 -0.01565 -0.01576 3.09494 D27 -1.06332 -0.00032 0.00000 -0.01475 -0.01486 -1.07819 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.052865 0.001800 NO RMS Displacement 0.016613 0.001200 NO Predicted change in Energy=-2.297459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501327 -0.103703 1.010157 2 6 0 0.613085 0.059175 -0.032110 3 6 0 2.074244 -0.058829 0.491273 4 6 0 2.272519 0.103396 2.003802 5 1 0 3.332604 -0.002793 2.261706 6 1 0 1.946499 1.088291 2.360262 7 1 0 1.718171 -0.653271 2.568651 8 1 0 2.704416 0.666521 -0.037984 9 1 0 2.468478 -1.046449 0.214880 10 1 0 0.462561 -0.665795 -0.841477 11 1 0 0.483705 1.046919 -0.495770 12 1 0 -1.483676 -0.000498 0.534822 13 1 0 -0.474344 -1.087658 1.494434 14 1 0 -0.434124 0.654695 1.797059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534524 0.000000 3 C 2.627703 1.556548 0.000000 4 C 2.953717 2.626902 1.534071 0.000000 5 H 4.034301 3.558260 2.172796 1.096162 0.000000 6 H 3.038994 2.925836 2.196661 1.096982 1.766767 7 H 2.767147 2.914233 2.189897 1.094943 1.767408 8 H 3.459571 2.177744 1.096979 2.161605 2.476121 9 H 3.215739 2.173912 1.098730 2.135600 2.454674 10 H 2.161845 1.096956 2.177648 3.458788 4.278605 11 H 2.135893 1.098799 2.174108 3.215269 4.101438 12 H 1.096177 2.172873 3.558664 4.034562 5.116511 13 H 1.097005 2.197286 2.925769 3.036992 4.032182 14 H 1.094943 2.190240 2.916523 2.769944 3.851809 6 7 8 9 10 6 H 0.000000 7 H 1.768784 0.000000 8 H 2.550277 3.083679 0.000000 9 H 3.071195 2.501557 1.747534 0.000000 10 H 3.940814 3.633963 2.728842 2.298802 0.000000 11 H 3.209111 3.715539 2.299092 2.970949 1.747384 12 H 4.035317 3.848948 4.279384 4.100719 2.474804 13 H 3.368218 2.479871 3.940808 3.209231 2.551909 14 H 2.484465 2.634104 3.635651 3.717833 3.083766 11 12 13 14 11 H 0.000000 12 H 2.455563 0.000000 13 H 3.071676 1.766784 0.000000 14 H 2.500664 1.767506 1.768897 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0424322 5.1839627 4.0007185 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0573926428 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000543 0.003125 0.001760 Rot= 1.000000 -0.000216 -0.000020 0.000583 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450613797 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002867 -0.003551866 -0.000605979 2 6 0.000325895 0.006729743 0.000662490 3 6 -0.000764867 -0.006722266 0.000377878 4 6 0.000431707 0.003581558 -0.000400190 5 1 0.000027678 0.000018805 0.000006656 6 1 0.000006585 0.000011932 0.000006058 7 1 -0.000044162 -0.000001499 -0.000008671 8 1 0.000006465 0.000013162 0.000055113 9 1 -0.000014958 0.000009125 -0.000084870 10 1 -0.000026927 -0.000043582 0.000042027 11 1 0.000038410 -0.000038941 -0.000039423 12 1 -0.000004960 0.000000284 -0.000003469 13 1 0.000009569 -0.000005851 -0.000000291 14 1 0.000012432 -0.000000604 -0.000007327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729743 RMS 0.001675679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214925 RMS 0.000688836 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.30D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.0363D+00 4.8422D-01 Trust test= 1.00D+00 RLast= 1.61D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00337 0.01238 0.03347 0.04110 Eigenvalues --- 0.04247 0.04737 0.04826 0.04892 0.04957 Eigenvalues --- 0.07376 0.07574 0.10762 0.11269 0.12659 Eigenvalues --- 0.12774 0.13745 0.15463 0.15854 0.16207 Eigenvalues --- 0.21473 0.24429 0.28968 0.29245 0.32038 Eigenvalues --- 0.32847 0.33252 0.33300 0.33353 0.33529 Eigenvalues --- 0.33672 0.33888 0.34272 0.34494 0.35636 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59649137D-07 EMin= 2.55199094D-03 Quartic linear search produced a step of 0.03215. Iteration 1 RMS(Cart)= 0.00093330 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000255 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89983 -0.00004 0.00001 -0.00010 -0.00009 2.89975 R2 2.07147 0.00000 0.00000 0.00002 0.00002 2.07150 R3 2.07304 0.00001 -0.00001 0.00002 0.00000 2.07304 R4 2.06914 0.00000 0.00000 -0.00002 -0.00002 2.06912 R5 2.94145 -0.00011 0.00013 -0.00031 -0.00018 2.94127 R6 2.07295 0.00000 0.00000 0.00003 0.00003 2.07298 R7 2.07643 -0.00002 -0.00001 -0.00012 -0.00014 2.07629 R8 2.89897 0.00004 0.00000 0.00014 0.00014 2.89912 R9 2.07299 -0.00001 -0.00001 0.00002 0.00002 2.07301 R10 2.07630 0.00001 -0.00002 -0.00003 -0.00005 2.07625 R11 2.07145 0.00003 0.00000 0.00007 0.00007 2.07152 R12 2.07300 0.00001 -0.00001 0.00002 0.00001 2.07300 R13 2.06914 0.00002 0.00000 0.00004 0.00004 2.06918 A1 1.92441 0.00001 -0.00004 0.00026 0.00022 1.92464 A2 1.95755 -0.00002 0.00003 -0.00041 -0.00038 1.95717 A3 1.94985 -0.00001 0.00003 0.00008 0.00010 1.94995 A4 1.87331 0.00000 -0.00001 0.00002 0.00002 1.87332 A5 1.87699 0.00001 -0.00001 0.00004 0.00003 1.87701 A6 1.87810 0.00001 0.00000 0.00002 0.00002 1.87812 A7 2.03230 -0.00015 0.00012 -0.00085 -0.00073 2.03157 A8 1.90852 -0.00121 -0.00085 0.00007 -0.00078 1.90774 A9 1.87183 0.00132 0.00076 0.00028 0.00104 1.87287 A10 1.90371 0.00012 0.00004 -0.00008 -0.00004 1.90367 A11 1.89712 0.00000 -0.00002 0.00049 0.00047 1.89759 A12 1.84066 -0.00003 -0.00005 0.00020 0.00016 1.84082 A13 2.03179 -0.00004 0.00009 -0.00011 -0.00002 2.03177 A14 1.90382 0.00010 0.00005 0.00005 0.00009 1.90391 A15 1.89693 -0.00007 -0.00001 -0.00009 -0.00010 1.89682 A16 1.90871 -0.00125 -0.00084 -0.00010 -0.00094 1.90777 A17 1.87203 0.00132 0.00076 0.00031 0.00107 1.87311 A18 1.84094 -0.00002 -0.00003 -0.00005 -0.00008 1.84086 A19 1.92487 0.00000 -0.00003 0.00004 0.00001 1.92489 A20 1.95726 0.00001 0.00002 -0.00021 -0.00019 1.95707 A21 1.94993 -0.00004 0.00002 -0.00001 0.00001 1.94994 A22 1.87333 -0.00001 0.00000 -0.00010 -0.00010 1.87323 A23 1.87685 0.00003 -0.00001 0.00029 0.00028 1.87713 A24 1.87795 0.00001 0.00000 0.00000 0.00000 1.87796 D1 3.13947 0.00063 0.00017 0.00044 0.00060 3.14008 D2 -0.97674 -0.00034 -0.00040 -0.00026 -0.00066 -0.97740 D3 1.01092 -0.00029 -0.00047 0.00015 -0.00032 1.01060 D4 -1.05712 0.00064 0.00015 0.00038 0.00053 -1.05659 D5 1.10986 -0.00034 -0.00042 -0.00032 -0.00074 1.10912 D6 3.09752 -0.00029 -0.00048 0.00009 -0.00040 3.09712 D7 1.05327 0.00063 0.00019 0.00016 0.00035 1.05363 D8 -3.06294 -0.00035 -0.00038 -0.00053 -0.00091 -3.06385 D9 -1.07528 -0.00030 -0.00044 -0.00012 -0.00057 -1.07585 D10 -0.31416 -0.00321 0.00000 0.00000 0.00000 -0.31416 D11 -2.48356 -0.00157 0.00103 0.00018 0.00121 -2.48235 D12 1.80079 -0.00156 0.00105 0.00026 0.00132 1.80211 D13 -2.48360 -0.00156 0.00102 0.00062 0.00164 -2.48196 D14 1.63019 0.00008 0.00205 0.00079 0.00285 1.63304 D15 -0.36864 0.00009 0.00207 0.00088 0.00295 -0.36569 D16 1.80104 -0.00158 0.00106 0.00016 0.00122 1.80226 D17 -0.36836 0.00006 0.00209 0.00034 0.00243 -0.36593 D18 -2.36719 0.00007 0.00211 0.00043 0.00254 -2.36465 D19 3.13631 0.00062 0.00013 -0.00067 -0.00053 3.13578 D20 -1.06013 0.00062 0.00012 -0.00090 -0.00078 -1.06091 D21 1.04992 0.00061 0.00015 -0.00105 -0.00090 1.04902 D22 -0.97999 -0.00033 -0.00045 -0.00077 -0.00122 -0.98120 D23 1.10675 -0.00033 -0.00046 -0.00100 -0.00146 1.10530 D24 -3.06638 -0.00034 -0.00043 -0.00115 -0.00158 -3.06796 D25 1.00820 -0.00029 -0.00050 -0.00072 -0.00122 1.00699 D26 3.09494 -0.00029 -0.00051 -0.00095 -0.00146 3.09348 D27 -1.07819 -0.00030 -0.00048 -0.00110 -0.00158 -1.07977 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-4.311510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500752 -0.103523 1.010333 2 6 0 0.613104 0.059469 -0.032443 3 6 0 2.074042 -0.058833 0.491203 4 6 0 2.271999 0.103162 2.003875 5 1 0 3.331971 -0.003770 2.262102 6 1 0 1.946722 1.088400 2.360075 7 1 0 1.716672 -0.652947 2.568549 8 1 0 2.704279 0.667321 -0.036890 9 1 0 2.468532 -1.045966 0.213534 10 1 0 0.462177 -0.666549 -0.840815 11 1 0 0.483865 1.046638 -0.497194 12 1 0 -1.483470 -0.000860 0.535614 13 1 0 -0.472902 -1.087463 1.494598 14 1 0 -0.433430 0.654922 1.797167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534479 0.000000 3 C 2.626987 1.556451 0.000000 4 C 2.952625 2.626867 1.534147 0.000000 5 H 4.033193 3.558254 2.172901 1.096200 0.000000 6 H 3.038521 2.925983 2.196596 1.096985 1.766734 7 H 2.765299 2.913857 2.189989 1.094964 1.767634 8 H 3.458772 2.177732 1.096987 2.160987 2.475828 9 H 3.215547 2.173731 1.098706 2.136455 2.455265 10 H 2.161245 1.096972 2.177544 3.458348 4.278210 11 H 2.136582 1.098726 2.174317 3.216040 4.102289 12 H 1.096190 2.173006 3.558261 4.033629 5.115588 13 H 1.097008 2.196979 2.924347 3.035034 4.029951 14 H 1.094934 2.190268 2.915889 2.768847 3.850751 6 7 8 9 10 6 H 0.000000 7 H 1.768805 0.000000 8 H 2.548851 3.083308 0.000000 9 H 3.071716 2.503169 1.747467 0.000000 10 H 3.940737 3.632865 2.729931 2.298058 0.000000 11 H 3.210246 3.715802 2.299130 2.970358 1.747443 12 H 4.035017 3.846941 4.279191 4.100525 2.474519 13 H 3.367196 2.477178 3.939442 3.208564 2.550626 14 H 2.483926 2.632203 3.634438 3.717836 3.083399 11 12 13 14 11 H 0.000000 12 H 2.456492 0.000000 13 H 3.071974 1.766806 0.000000 14 H 2.501793 1.767527 1.768902 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0394070 5.1867572 4.0020640 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0664289383 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.49D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000001 0.000248 -0.000085 Rot= 1.000000 -0.000028 0.000010 0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.450614231 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063338 -0.003478306 -0.000617838 2 6 0.000283433 0.006522094 0.000688152 3 6 -0.000662213 -0.006529598 0.000350904 4 6 0.000434864 0.003483536 -0.000423599 5 1 -0.000002605 0.000002978 0.000002967 6 1 -0.000002225 0.000003694 -0.000002619 7 1 -0.000002959 0.000007395 0.000004498 8 1 0.000001937 -0.000008529 -0.000000692 9 1 0.000003801 -0.000005352 0.000005798 10 1 0.000003126 -0.000004548 0.000004092 11 1 0.000004140 -0.000002648 -0.000005511 12 1 0.000002591 0.000001614 -0.000004381 13 1 -0.000002629 0.000003916 0.000000223 14 1 0.000002078 0.000003753 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529598 RMS 0.001627716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003133146 RMS 0.000670373 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.33D-07 DEPred=-4.31D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.65D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00258 0.00331 0.01250 0.03359 0.04100 Eigenvalues --- 0.04247 0.04737 0.04821 0.04894 0.04956 Eigenvalues --- 0.07373 0.07578 0.10766 0.11255 0.12657 Eigenvalues --- 0.12772 0.13729 0.15462 0.15898 0.16231 Eigenvalues --- 0.21460 0.24443 0.28930 0.29195 0.32019 Eigenvalues --- 0.32860 0.33231 0.33305 0.33357 0.33527 Eigenvalues --- 0.33661 0.33899 0.34254 0.34494 0.35521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.10172489D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99485 0.00515 Iteration 1 RMS(Cart)= 0.00019396 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89975 0.00000 0.00000 -0.00002 -0.00001 2.89973 R2 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 R3 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R4 2.06912 0.00000 0.00000 0.00000 0.00000 2.06913 R5 2.94127 0.00000 0.00000 -0.00002 -0.00002 2.94125 R6 2.07298 0.00000 0.00000 -0.00001 -0.00001 2.07297 R7 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R8 2.89912 0.00000 0.00000 0.00002 0.00002 2.89913 R9 2.07301 0.00000 0.00000 0.00000 0.00000 2.07300 R10 2.07625 0.00000 0.00000 0.00001 0.00001 2.07626 R11 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R12 2.07300 0.00000 0.00000 0.00000 0.00000 2.07300 R13 2.06918 0.00000 0.00000 0.00000 0.00000 2.06918 A1 1.92464 0.00000 0.00000 0.00001 0.00001 1.92464 A2 1.95717 0.00000 0.00000 -0.00001 0.00000 1.95716 A3 1.94995 0.00000 0.00000 -0.00001 -0.00001 1.94994 A4 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A5 1.87701 0.00000 0.00000 0.00002 0.00002 1.87703 A6 1.87812 0.00000 0.00000 -0.00001 -0.00001 1.87810 A7 2.03157 0.00001 0.00000 -0.00001 0.00000 2.03156 A8 1.90774 -0.00121 0.00000 0.00000 0.00001 1.90775 A9 1.87287 0.00122 -0.00001 0.00001 0.00000 1.87287 A10 1.90367 0.00005 0.00000 0.00002 0.00002 1.90369 A11 1.89759 -0.00003 0.00000 -0.00003 -0.00003 1.89756 A12 1.84082 -0.00001 0.00000 0.00001 0.00001 1.84082 A13 2.03177 0.00001 0.00000 0.00001 0.00001 2.03178 A14 1.90391 0.00005 0.00000 -0.00001 -0.00001 1.90390 A15 1.89682 -0.00003 0.00000 0.00003 0.00003 1.89685 A16 1.90777 -0.00121 0.00000 0.00000 0.00000 1.90778 A17 1.87311 0.00122 -0.00001 0.00000 -0.00001 1.87310 A18 1.84086 -0.00001 0.00000 -0.00003 -0.00003 1.84083 A19 1.92489 0.00000 0.00000 -0.00001 -0.00001 1.92487 A20 1.95707 0.00000 0.00000 -0.00001 0.00000 1.95706 A21 1.94994 0.00000 0.00000 0.00002 0.00002 1.94996 A22 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A23 1.87713 0.00000 0.00000 0.00001 0.00001 1.87713 A24 1.87796 0.00000 0.00000 -0.00001 -0.00001 1.87795 D1 3.14008 0.00062 0.00000 -0.00047 -0.00047 3.13961 D2 -0.97740 -0.00032 0.00000 -0.00044 -0.00044 -0.97783 D3 1.01060 -0.00030 0.00000 -0.00042 -0.00042 1.01018 D4 -1.05659 0.00062 0.00000 -0.00046 -0.00047 -1.05706 D5 1.10912 -0.00032 0.00000 -0.00044 -0.00043 1.10869 D6 3.09712 -0.00030 0.00000 -0.00042 -0.00042 3.09670 D7 1.05363 0.00062 0.00000 -0.00049 -0.00049 1.05313 D8 -3.06385 -0.00032 0.00000 -0.00046 -0.00046 -3.06431 D9 -1.07585 -0.00030 0.00000 -0.00045 -0.00045 -1.07629 D10 -0.31416 -0.00313 0.00000 0.00000 0.00000 -0.31416 D11 -2.48235 -0.00155 -0.00001 0.00000 -0.00001 -2.48236 D12 1.80211 -0.00155 -0.00001 0.00003 0.00002 1.80213 D13 -2.48196 -0.00155 -0.00001 -0.00002 -0.00002 -2.48199 D14 1.63304 0.00003 -0.00001 -0.00001 -0.00003 1.63301 D15 -0.36569 0.00004 -0.00002 0.00001 0.00000 -0.36569 D16 1.80226 -0.00155 -0.00001 -0.00002 -0.00003 1.80223 D17 -0.36593 0.00004 -0.00001 -0.00002 -0.00003 -0.36596 D18 -2.36465 0.00004 -0.00001 0.00000 -0.00001 -2.36466 D19 3.13578 0.00062 0.00000 0.00011 0.00011 3.13589 D20 -1.06091 0.00062 0.00000 0.00010 0.00010 -1.06081 D21 1.04902 0.00062 0.00000 0.00010 0.00010 1.04912 D22 -0.98120 -0.00032 0.00001 0.00010 0.00011 -0.98109 D23 1.10530 -0.00032 0.00001 0.00009 0.00010 1.10539 D24 -3.06796 -0.00032 0.00001 0.00009 0.00010 -3.06786 D25 1.00699 -0.00030 0.00001 0.00006 0.00007 1.00705 D26 3.09348 -0.00030 0.00001 0.00005 0.00006 3.09354 D27 -1.07977 -0.00030 0.00001 0.00005 0.00006 -1.07971 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-5.588245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.097 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5565 -DE/DX = 0.0 ! ! R6 R(2,10) 1.097 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5341 -DE/DX = 0.0 ! ! R9 R(3,8) 1.097 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.097 -DE/DX = 0.0 ! ! R13 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.2736 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1375 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.724 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3335 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5449 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4002 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3056 -DE/DX = -0.0012 ! ! A9 A(1,2,11) 107.3076 -DE/DX = 0.0012 ! ! A10 A(3,2,10) 109.0723 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7239 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.4709 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4116 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0859 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.6799 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3073 -DE/DX = -0.0012 ! ! A17 A(4,3,9) 107.3211 -DE/DX = 0.0012 ! ! A18 A(8,3,9) 105.4733 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2879 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1318 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7234 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.328 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5514 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.599 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.9133 -DE/DX = 0.0006 ! ! D2 D(12,1,2,10) -56.0007 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 57.9034 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -60.5381 -DE/DX = 0.0006 ! ! D5 D(13,1,2,10) 63.5479 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) 177.4519 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 60.3683 -DE/DX = 0.0006 ! ! D8 D(14,1,2,10) -175.5457 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -61.6416 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -18.0002 -DE/DX = -0.0031 ! ! D11 D(1,2,3,8) -142.2282 -DE/DX = -0.0016 ! ! D12 D(1,2,3,9) 103.2532 -DE/DX = -0.0015 ! ! D13 D(10,2,3,4) -142.2059 -DE/DX = -0.0016 ! ! D14 D(10,2,3,8) 93.566 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -20.9525 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 103.2621 -DE/DX = -0.0015 ! ! D17 D(11,2,3,8) -20.966 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -135.4846 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.6668 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) -60.7857 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 60.1044 -DE/DX = 0.0006 ! ! D22 D(8,3,4,5) -56.2187 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 63.3288 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -175.7811 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 57.696 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) 177.2435 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -61.8663 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838335 RMS(Int)= 0.00637479 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00637472 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637472 Iteration 1 RMS(Cart)= 0.00552029 RMS(Int)= 0.00419943 Iteration 2 RMS(Cart)= 0.00363618 RMS(Int)= 0.00464723 Iteration 3 RMS(Cart)= 0.00239534 RMS(Int)= 0.00534221 Iteration 4 RMS(Cart)= 0.00157805 RMS(Int)= 0.00591558 Iteration 5 RMS(Cart)= 0.00103967 RMS(Int)= 0.00632958 Iteration 6 RMS(Cart)= 0.00068499 RMS(Int)= 0.00661500 Iteration 7 RMS(Cart)= 0.00045132 RMS(Int)= 0.00680783 Iteration 8 RMS(Cart)= 0.00029737 RMS(Int)= 0.00693677 Iteration 9 RMS(Cart)= 0.00019593 RMS(Int)= 0.00702250 Iteration 10 RMS(Cart)= 0.00012910 RMS(Int)= 0.00707931 Iteration 11 RMS(Cart)= 0.00008506 RMS(Int)= 0.00711688 Iteration 12 RMS(Cart)= 0.00005605 RMS(Int)= 0.00714169 Iteration 13 RMS(Cart)= 0.00003693 RMS(Int)= 0.00715807 Iteration 14 RMS(Cart)= 0.00002433 RMS(Int)= 0.00716887 Iteration 15 RMS(Cart)= 0.00001603 RMS(Int)= 0.00717599 Iteration 16 RMS(Cart)= 0.00001056 RMS(Int)= 0.00718068 Iteration 17 RMS(Cart)= 0.00000696 RMS(Int)= 0.00718377 Iteration 18 RMS(Cart)= 0.00000459 RMS(Int)= 0.00718581 Iteration 19 RMS(Cart)= 0.00000302 RMS(Int)= 0.00718716 Iteration 20 RMS(Cart)= 0.00000199 RMS(Int)= 0.00718804 Iteration 21 RMS(Cart)= 0.00000131 RMS(Int)= 0.00718862 Iteration 22 RMS(Cart)= 0.00000086 RMS(Int)= 0.00718901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496467 -0.088896 1.014013 2 6 0 0.613649 0.044665 -0.036934 3 6 0 2.076442 -0.044105 0.487415 4 6 0 2.266335 0.088576 2.004007 5 1 0 3.327006 -0.006582 2.263984 6 1 0 1.923698 1.060537 2.379969 7 1 0 1.721456 -0.688451 2.550225 8 1 0 2.692814 0.689929 -0.046141 9 1 0 2.488946 -1.025839 0.216787 10 1 0 0.476878 -0.689257 -0.840683 11 1 0 0.466120 1.026424 -0.507707 12 1 0 -1.480835 0.002541 0.540412 13 1 0 -0.468128 -1.059674 1.524198 14 1 0 -0.425102 0.690133 1.780162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534499 0.000000 3 C 2.626627 1.556465 0.000000 4 C 2.940181 2.626545 1.534182 0.000000 5 H 4.023450 3.557971 2.172905 1.096205 0.000000 6 H 3.007363 2.930809 2.196662 1.097020 1.766767 7 H 2.763801 2.908279 2.190064 1.094998 1.767674 8 H 3.449928 2.177010 1.096997 2.178673 2.494796 9 H 3.228950 2.174187 1.098727 2.117931 2.435621 10 H 2.178928 1.096978 2.176849 3.449557 4.269454 11 H 2.118052 1.098746 2.174727 3.229403 4.115100 12 H 1.096193 2.173009 3.557977 4.023779 5.107457 13 H 1.097042 2.197030 2.929357 3.004328 4.007410 14 H 1.094972 2.190313 2.909986 2.766914 3.846792 6 7 8 9 10 6 H 0.000000 7 H 1.768855 0.000000 8 H 2.571944 3.095898 0.000000 9 H 3.058075 2.479477 1.747727 0.000000 10 H 3.940516 3.612095 2.728337 2.297814 0.000000 11 H 3.234868 3.723924 2.298791 2.971279 1.747727 12 H 4.011754 3.843369 4.270350 4.113570 2.493721 13 H 3.308847 2.446388 3.939369 3.233382 2.573501 14 H 2.452311 2.664808 3.613416 3.725637 3.095983 11 12 13 14 11 H 0.000000 12 H 2.436703 0.000000 13 H 3.058310 1.766837 0.000000 14 H 2.478248 1.767579 1.768952 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9942915 5.2184906 4.0081452 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1275543479 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.40D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000443 0.003747 -0.001247 Rot= 1.000000 -0.000244 0.000002 0.000702 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449836103 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383614 -0.006368302 -0.000983361 2 6 0.000127175 0.010167515 0.001203132 3 6 -0.000837955 -0.010176517 0.000814027 4 6 0.000916399 0.006369542 -0.000458690 5 1 0.000001416 0.000022238 -0.000000381 6 1 0.000175179 -0.000052810 0.000449536 7 1 -0.000004832 0.000012468 -0.000442068 8 1 0.000434843 0.000488833 0.001894084 9 1 -0.000197843 0.000139826 -0.002080175 10 1 -0.001536130 -0.000502420 0.001185918 11 1 0.001486743 -0.000143312 -0.001489335 12 1 0.000001043 -0.000016558 -0.000008685 13 1 -0.000432114 0.000053938 0.000246328 14 1 0.000249690 0.000005560 -0.000330329 ------------------------------------------------------------------- Cartesian Forces: Max 0.010176517 RMS 0.002720215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312404 RMS 0.001295496 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00331 0.01251 0.03356 0.04093 Eigenvalues --- 0.04249 0.04737 0.04820 0.04894 0.04956 Eigenvalues --- 0.07372 0.07567 0.10765 0.11252 0.12657 Eigenvalues --- 0.12772 0.13720 0.15462 0.15901 0.16225 Eigenvalues --- 0.21439 0.24446 0.28937 0.29199 0.32002 Eigenvalues --- 0.32859 0.33230 0.33308 0.33356 0.33529 Eigenvalues --- 0.33661 0.33897 0.34247 0.34492 0.35515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.57382788D-04 EMin= 2.57527703D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01666020 RMS(Int)= 0.00026529 Iteration 2 RMS(Cart)= 0.00029334 RMS(Int)= 0.00007886 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007886 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000250 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89978 0.00023 0.00000 0.00009 0.00009 2.89987 R2 2.07150 0.00000 0.00000 -0.00006 -0.00006 2.07144 R3 2.07311 0.00006 0.00000 -0.00049 -0.00049 2.07262 R4 2.06920 -0.00021 0.00000 0.00018 0.00018 2.06937 R5 2.94129 0.00070 0.00000 0.00308 0.00308 2.94438 R6 2.07299 -0.00034 0.00000 -0.00023 -0.00023 2.07276 R7 2.07633 0.00031 0.00000 -0.00039 -0.00039 2.07594 R8 2.89918 0.00023 0.00000 0.00058 0.00058 2.89977 R9 2.07302 -0.00035 0.00000 -0.00020 -0.00020 2.07282 R10 2.07629 0.00031 0.00000 -0.00038 -0.00038 2.07591 R11 2.07153 0.00000 0.00000 -0.00003 -0.00003 2.07150 R12 2.07307 0.00005 0.00000 -0.00047 -0.00047 2.07259 R13 2.06925 -0.00023 0.00000 -0.00001 -0.00001 2.06924 A1 1.92462 -0.00005 0.00000 -0.00080 -0.00079 1.92382 A2 1.95718 0.00084 0.00000 0.00062 0.00062 1.95780 A3 1.94995 -0.00065 0.00000 0.00069 0.00069 1.95064 A4 1.87332 -0.00030 0.00000 -0.00018 -0.00018 1.87315 A5 1.87704 0.00020 0.00000 -0.00013 -0.00013 1.87691 A6 1.87810 -0.00005 0.00000 -0.00025 -0.00025 1.87785 A7 2.03109 0.00102 0.00000 0.00277 0.00262 2.03371 A8 1.93197 -0.00349 0.00000 -0.02694 -0.02689 1.90509 A9 1.84843 0.00290 0.00000 0.02431 0.02431 1.87274 A10 1.90271 0.00096 0.00000 0.00233 0.00219 1.90490 A11 1.89810 -0.00142 0.00000 -0.00061 -0.00081 1.89729 A12 1.84121 0.00002 0.00000 -0.00113 -0.00094 1.84027 A13 2.03132 0.00097 0.00000 0.00272 0.00256 2.03388 A14 1.90291 0.00097 0.00000 0.00188 0.00173 1.90464 A15 1.89740 -0.00141 0.00000 0.00053 0.00033 1.89772 A16 1.93199 -0.00347 0.00000 -0.02687 -0.02682 1.90517 A17 1.84865 0.00291 0.00000 0.02421 0.02420 1.87285 A18 1.84121 0.00001 0.00000 -0.00174 -0.00155 1.83966 A19 1.92484 -0.00005 0.00000 -0.00099 -0.00099 1.92386 A20 1.95708 0.00083 0.00000 0.00039 0.00039 1.95747 A21 1.94997 -0.00069 0.00000 0.00089 0.00089 1.95085 A22 1.87323 -0.00029 0.00000 -0.00006 -0.00006 1.87316 A23 1.87714 0.00022 0.00000 -0.00012 -0.00012 1.87702 A24 1.87795 -0.00003 0.00000 -0.00014 -0.00014 1.87781 D1 3.12719 0.00051 0.00000 0.00032 0.00033 3.12752 D2 -0.97127 -0.00039 0.00000 -0.01773 -0.01762 -0.98890 D3 1.01604 -0.00048 0.00000 -0.01885 -0.01896 0.99708 D4 -1.06949 0.00065 0.00000 -0.00003 -0.00003 -1.06952 D5 1.11523 -0.00025 0.00000 -0.01809 -0.01798 1.09725 D6 3.10255 -0.00034 0.00000 -0.01920 -0.01932 3.08323 D7 1.04071 0.00071 0.00000 0.00057 0.00058 1.04130 D8 -3.05775 -0.00018 0.00000 -0.01748 -0.01737 -3.07512 D9 -1.07043 -0.00028 0.00000 -0.01859 -0.01871 -1.08914 D10 -0.25133 -0.00531 0.00000 0.00000 0.00000 -0.25133 D11 -2.45119 -0.00217 0.00000 0.03295 0.03297 -2.41822 D12 1.83307 -0.00195 0.00000 0.03373 0.03372 1.86679 D13 -2.45082 -0.00217 0.00000 0.03260 0.03262 -2.41820 D14 1.63251 0.00097 0.00000 0.06555 0.06559 1.69810 D15 -0.36641 0.00119 0.00000 0.06633 0.06634 -0.30008 D16 1.83317 -0.00194 0.00000 0.03303 0.03301 1.86618 D17 -0.36668 0.00120 0.00000 0.06597 0.06598 -0.30071 D18 -2.36561 0.00142 0.00000 0.06675 0.06672 -2.29889 D19 3.12346 0.00051 0.00000 0.00727 0.00728 3.13073 D20 -1.07325 0.00065 0.00000 0.00677 0.00678 -1.06647 D21 1.03670 0.00071 0.00000 0.00750 0.00751 1.04421 D22 -0.97453 -0.00039 0.00000 -0.01141 -0.01130 -0.98583 D23 1.11195 -0.00025 0.00000 -0.01190 -0.01180 1.10015 D24 -3.06129 -0.00019 0.00000 -0.01117 -0.01107 -3.07236 D25 1.01291 -0.00048 0.00000 -0.01327 -0.01338 0.99953 D26 3.09939 -0.00034 0.00000 -0.01376 -0.01388 3.08551 D27 -1.07385 -0.00028 0.00000 -0.01303 -0.01315 -1.08700 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.052898 0.001800 NO RMS Displacement 0.016619 0.001200 NO Predicted change in Energy=-2.348780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501007 -0.084707 1.012726 2 6 0 0.612257 0.046058 -0.035307 3 6 0 2.076351 -0.046526 0.489593 4 6 0 2.270456 0.084810 2.006081 5 1 0 3.332584 -0.006073 2.261534 6 1 0 1.925275 1.054515 2.384797 7 1 0 1.731324 -0.695245 2.553682 8 1 0 2.688734 0.708508 -0.018426 9 1 0 2.498365 -1.015124 0.188795 10 1 0 0.461740 -0.709185 -0.816361 11 1 0 0.477891 1.014853 -0.535483 12 1 0 -1.483466 0.009376 0.535769 13 1 0 -0.477269 -1.055302 1.522938 14 1 0 -0.430425 0.694041 1.779368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534546 0.000000 3 C 2.630191 1.558097 0.000000 4 C 2.948982 2.630284 1.534491 0.000000 5 H 4.032633 3.560671 2.172448 1.096190 0.000000 6 H 3.011187 2.932218 2.197024 1.096769 1.766511 7 H 2.780396 2.916283 2.190968 1.094995 1.767581 8 H 3.444838 2.179651 1.096891 2.159302 2.474547 9 H 3.246656 2.175714 1.098525 2.136429 2.451602 10 H 2.159263 1.096856 2.179817 3.445005 4.267265 11 H 2.136405 1.098541 2.175404 3.246201 4.124909 12 H 1.096159 2.172448 3.560556 4.032299 5.115940 13 H 1.096784 2.197314 2.933668 3.013847 4.020123 14 H 1.095066 2.190916 2.914770 2.778006 3.857834 6 7 8 9 10 6 H 0.000000 7 H 1.768558 0.000000 8 H 2.545205 3.082676 0.000000 9 H 3.071525 2.506664 1.746449 0.000000 10 H 3.937002 3.601281 2.757907 2.291676 0.000000 11 H 3.259529 3.746795 2.291074 2.954268 1.746842 12 H 4.016308 3.860484 4.266517 4.126133 2.475564 13 H 3.311547 2.463729 3.938325 3.261281 2.544378 14 H 2.458822 2.683810 3.600197 3.745528 3.082663 11 12 13 14 11 H 0.000000 12 H 2.450610 0.000000 13 H 3.071640 1.766486 0.000000 14 H 2.507288 1.767541 1.768658 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0149123 5.1929473 3.9951958 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0263692272 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000478 0.002758 0.001216 Rot= 1.000000 -0.000128 0.000014 0.000598 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.450071626 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032794 -0.003139456 -0.000371711 2 6 0.000212390 0.006130631 0.000535708 3 6 -0.000391942 -0.006114738 0.000338347 4 6 0.000306893 0.003195627 -0.000384604 5 1 0.000003777 -0.000004812 0.000026529 6 1 0.000016138 0.000011630 -0.000002983 7 1 -0.000021394 -0.000033518 -0.000008296 8 1 -0.000023258 0.000081663 0.000035268 9 1 -0.000054553 0.000022491 -0.000065869 10 1 0.000028881 -0.000065832 -0.000012031 11 1 0.000022880 -0.000069286 -0.000055790 12 1 -0.000023760 -0.000006344 -0.000006862 13 1 0.000025709 -0.000017455 0.000022545 14 1 -0.000068969 0.000009399 -0.000050252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130631 RMS 0.001512383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823724 RMS 0.000605008 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-2.35D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 4.0363D+00 4.9886D-01 Trust test= 1.00D+00 RLast= 1.66D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00333 0.01215 0.03357 0.04099 Eigenvalues --- 0.04249 0.04735 0.04819 0.04895 0.04953 Eigenvalues --- 0.07384 0.07584 0.10787 0.11276 0.12656 Eigenvalues --- 0.12773 0.13730 0.15490 0.15889 0.16255 Eigenvalues --- 0.21462 0.24430 0.28930 0.29194 0.32022 Eigenvalues --- 0.32882 0.33229 0.33305 0.33358 0.33527 Eigenvalues --- 0.33661 0.33900 0.34253 0.34495 0.35501 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57611007D-06 EMin= 2.59510684D-03 Quartic linear search produced a step of 0.03446. Iteration 1 RMS(Cart)= 0.00379923 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89987 0.00007 0.00000 0.00019 0.00020 2.90007 R2 2.07144 0.00002 0.00000 0.00007 0.00007 2.07151 R3 2.07262 0.00003 -0.00002 0.00006 0.00005 2.07267 R4 2.06937 -0.00003 0.00001 -0.00004 -0.00004 2.06934 R5 2.94438 -0.00001 0.00011 0.00011 0.00021 2.94459 R6 2.07276 0.00005 -0.00001 0.00022 0.00021 2.07297 R7 2.07594 -0.00004 -0.00001 -0.00020 -0.00021 2.07573 R8 2.89977 -0.00006 0.00002 -0.00031 -0.00029 2.89948 R9 2.07282 0.00003 -0.00001 0.00012 0.00011 2.07293 R10 2.07591 -0.00002 -0.00001 -0.00014 -0.00015 2.07576 R11 2.07150 0.00001 0.00000 0.00004 0.00004 2.07154 R12 2.07259 0.00000 -0.00002 -0.00002 -0.00004 2.07256 R13 2.06924 0.00003 0.00000 0.00012 0.00012 2.06936 A1 1.92382 0.00001 -0.00003 0.00000 -0.00003 1.92379 A2 1.95780 -0.00002 0.00002 -0.00033 -0.00030 1.95749 A3 1.95064 0.00004 0.00002 0.00047 0.00049 1.95113 A4 1.87315 0.00001 -0.00001 0.00009 0.00008 1.87323 A5 1.87691 -0.00004 0.00000 -0.00042 -0.00042 1.87648 A6 1.87785 0.00000 -0.00001 0.00017 0.00016 1.87802 A7 2.03371 0.00005 0.00009 -0.00003 0.00005 2.03376 A8 1.90509 -0.00107 -0.00093 0.00009 -0.00083 1.90425 A9 1.87274 0.00109 0.00084 0.00037 0.00120 1.87394 A10 1.90490 -0.00004 0.00008 -0.00126 -0.00119 1.90371 A11 1.89729 0.00000 -0.00003 0.00106 0.00103 1.89832 A12 1.84027 -0.00001 -0.00003 -0.00021 -0.00024 1.84003 A13 2.03388 0.00004 0.00009 -0.00001 0.00007 2.03395 A14 1.90464 0.00003 0.00006 -0.00041 -0.00035 1.90429 A15 1.89772 -0.00009 0.00001 -0.00057 -0.00057 1.89716 A16 1.90517 -0.00111 -0.00092 0.00009 -0.00083 1.90433 A17 1.87285 0.00114 0.00083 0.00048 0.00131 1.87416 A18 1.83966 0.00002 -0.00005 0.00049 0.00044 1.84010 A19 1.92386 0.00003 -0.00003 0.00033 0.00030 1.92415 A20 1.95747 0.00001 0.00001 -0.00014 -0.00012 1.95735 A21 1.95085 -0.00005 0.00003 -0.00020 -0.00017 1.95068 A22 1.87316 -0.00001 0.00000 -0.00002 -0.00003 1.87314 A23 1.87702 0.00000 0.00000 -0.00012 -0.00012 1.87689 A24 1.87781 0.00002 0.00000 0.00015 0.00015 1.87795 D1 3.12752 0.00061 0.00001 0.00900 0.00901 3.13653 D2 -0.98890 -0.00029 -0.00061 0.00736 0.00675 -0.98214 D3 0.99708 -0.00027 -0.00065 0.00734 0.00668 1.00377 D4 -1.06952 0.00061 0.00000 0.00890 0.00890 -1.06061 D5 1.09725 -0.00029 -0.00062 0.00726 0.00664 1.10390 D6 3.08323 -0.00027 -0.00067 0.00724 0.00657 3.08981 D7 1.04130 0.00063 0.00002 0.00923 0.00925 1.05054 D8 -3.07512 -0.00028 -0.00060 0.00758 0.00699 -3.06813 D9 -1.08914 -0.00025 -0.00064 0.00757 0.00692 -1.08222 D10 -0.25133 -0.00282 0.00000 0.00000 0.00000 -0.25133 D11 -2.41822 -0.00138 0.00114 0.00023 0.00137 -2.41685 D12 1.86679 -0.00137 0.00116 0.00017 0.00133 1.86812 D13 -2.41820 -0.00139 0.00112 0.00095 0.00208 -2.41612 D14 1.69810 0.00005 0.00226 0.00118 0.00345 1.70155 D15 -0.30008 0.00007 0.00229 0.00112 0.00341 -0.29667 D16 1.86618 -0.00135 0.00114 0.00131 0.00244 1.86862 D17 -0.30071 0.00009 0.00227 0.00153 0.00381 -0.29690 D18 -2.29889 0.00010 0.00230 0.00148 0.00377 -2.29511 D19 3.13073 0.00054 0.00025 -0.00277 -0.00252 3.12822 D20 -1.06647 0.00055 0.00023 -0.00266 -0.00243 -1.06889 D21 1.04421 0.00055 0.00026 -0.00271 -0.00245 1.04176 D22 -0.98583 -0.00031 -0.00039 -0.00325 -0.00364 -0.98947 D23 1.10015 -0.00031 -0.00041 -0.00315 -0.00355 1.09660 D24 -3.07236 -0.00031 -0.00038 -0.00319 -0.00357 -3.07593 D25 0.99953 -0.00026 -0.00046 -0.00239 -0.00285 0.99668 D26 3.08551 -0.00025 -0.00048 -0.00228 -0.00277 3.08275 D27 -1.08700 -0.00025 -0.00045 -0.00233 -0.00279 -1.08978 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014301 0.001800 NO RMS Displacement 0.003799 0.001200 NO Predicted change in Energy=-1.537234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501136 -0.083996 1.012917 2 6 0 0.612228 0.047471 -0.035074 3 6 0 2.076434 -0.046230 0.489649 4 6 0 2.270799 0.083386 2.006096 5 1 0 3.332596 -0.010699 2.261865 6 1 0 1.928266 1.053775 2.385405 7 1 0 1.729360 -0.695690 2.552938 8 1 0 2.688475 0.710207 -0.016817 9 1 0 2.497953 -1.014171 0.186347 10 1 0 0.461959 -0.708771 -0.815365 11 1 0 0.477849 1.015447 -0.536584 12 1 0 -1.483779 0.001808 0.534692 13 1 0 -0.471989 -1.051788 1.528202 14 1 0 -0.436205 0.699251 1.775436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534650 0.000000 3 C 2.630419 1.558209 0.000000 4 C 2.949245 2.630309 1.534337 0.000000 5 H 4.032710 3.560859 2.172546 1.096213 0.000000 6 H 3.013343 2.933143 2.196783 1.096749 1.766497 7 H 2.778659 2.915147 2.190758 1.095058 1.767570 8 H 3.444522 2.179531 1.096949 2.158595 2.475276 9 H 3.246995 2.175332 1.098444 2.137222 2.451808 10 H 2.158822 1.096966 2.179117 3.443843 4.265818 11 H 2.137321 1.098430 2.176186 3.247865 4.127212 12 H 1.096197 2.172548 3.560822 4.033428 5.116713 13 H 1.096809 2.197209 2.929881 3.006641 4.012107 14 H 1.095047 2.191342 2.919306 2.785743 3.865812 6 7 8 9 10 6 H 0.000000 7 H 1.768688 0.000000 8 H 2.542957 3.082221 0.000000 9 H 3.071938 2.508569 1.746727 0.000000 10 H 3.937201 3.598880 2.758359 2.289534 0.000000 11 H 3.262392 3.746921 2.291330 2.953439 1.746683 12 H 4.021669 3.857989 4.267750 4.124045 2.472544 13 H 3.305966 2.454145 3.934494 3.259225 2.546022 14 H 2.467482 2.690732 3.602210 3.751040 3.082446 11 12 13 14 11 H 0.000000 12 H 2.454197 0.000000 13 H 3.072295 1.766591 0.000000 14 H 2.506175 1.767282 1.768768 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0151238 5.1921805 3.9947995 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0223789612 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000008 0.001328 0.000239 Rot= 1.000000 -0.000182 -0.000024 0.000103 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.450072866 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046536 -0.003058600 -0.000434318 2 6 0.000194838 0.005734227 0.000498038 3 6 -0.000446659 -0.005750380 0.000226694 4 6 0.000285837 0.003028345 -0.000289423 5 1 -0.000004194 0.000005894 0.000004315 6 1 -0.000019130 0.000007543 -0.000003200 7 1 0.000018810 0.000009620 0.000007534 8 1 -0.000001333 0.000002906 -0.000006417 9 1 0.000009029 0.000006534 0.000014765 10 1 0.000002424 -0.000006086 0.000002862 11 1 0.000006947 0.000002273 0.000002355 12 1 -0.000004013 -0.000000246 -0.000006006 13 1 -0.000013063 0.000010624 -0.000016023 14 1 0.000017043 0.000007346 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005750380 RMS 0.001425697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002723446 RMS 0.000582749 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-06 DEPred=-1.54D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 4.0363D+00 7.7973D-02 Trust test= 8.06D-01 RLast= 2.60D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 Eigenvalues --- 0.00318 0.00334 0.01110 0.03464 0.04095 Eigenvalues --- 0.04246 0.04734 0.04818 0.04899 0.04953 Eigenvalues --- 0.07359 0.07589 0.10808 0.11304 0.12655 Eigenvalues --- 0.12773 0.13725 0.15496 0.15910 0.16493 Eigenvalues --- 0.21489 0.24400 0.28945 0.29193 0.32026 Eigenvalues --- 0.32854 0.33227 0.33299 0.33407 0.33527 Eigenvalues --- 0.33660 0.33903 0.34250 0.34495 0.35483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.11967242D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83696 0.16304 Iteration 1 RMS(Cart)= 0.00105772 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90007 -0.00001 -0.00003 0.00002 -0.00002 2.90005 R2 2.07151 0.00000 -0.00001 0.00002 0.00001 2.07152 R3 2.07267 -0.00002 -0.00001 -0.00003 -0.00004 2.07263 R4 2.06934 0.00001 0.00001 0.00001 0.00001 2.06935 R5 2.94459 0.00000 -0.00003 0.00002 -0.00001 2.94458 R6 2.07297 0.00000 -0.00003 0.00004 0.00001 2.07297 R7 2.07573 0.00000 0.00003 -0.00003 0.00000 2.07574 R8 2.89948 0.00001 0.00005 -0.00003 0.00002 2.89949 R9 2.07293 0.00001 -0.00002 0.00004 0.00002 2.07295 R10 2.07576 -0.00001 0.00002 -0.00006 -0.00003 2.07573 R11 2.07154 0.00000 -0.00001 0.00000 0.00000 2.07154 R12 2.07256 0.00001 0.00001 0.00001 0.00002 2.07258 R13 2.06936 -0.00001 -0.00002 -0.00001 -0.00003 2.06933 A1 1.92379 0.00001 0.00000 0.00001 0.00002 1.92381 A2 1.95749 0.00001 0.00005 -0.00001 0.00004 1.95754 A3 1.95113 -0.00002 -0.00008 -0.00004 -0.00012 1.95101 A4 1.87323 -0.00001 -0.00001 -0.00003 -0.00004 1.87319 A5 1.87648 0.00001 0.00007 -0.00001 0.00006 1.87654 A6 1.87802 0.00001 -0.00003 0.00006 0.00004 1.87806 A7 2.03376 0.00003 -0.00001 0.00011 0.00010 2.03387 A8 1.90425 -0.00106 0.00014 -0.00015 -0.00001 1.90424 A9 1.87394 0.00105 -0.00020 0.00018 -0.00002 1.87392 A10 1.90371 0.00004 0.00019 -0.00014 0.00005 1.90377 A11 1.89832 -0.00004 -0.00017 -0.00001 -0.00018 1.89814 A12 1.84003 0.00000 0.00004 0.00000 0.00004 1.84008 A13 2.03395 -0.00001 -0.00001 -0.00012 -0.00014 2.03382 A14 1.90429 0.00003 0.00006 -0.00027 -0.00021 1.90407 A15 1.89716 0.00000 0.00009 0.00018 0.00027 1.89743 A16 1.90433 -0.00104 0.00014 -0.00016 -0.00002 1.90432 A17 1.87416 0.00105 -0.00021 0.00031 0.00010 1.87425 A18 1.84010 -0.00001 -0.00007 0.00010 0.00003 1.84013 A19 1.92415 0.00000 -0.00005 0.00008 0.00003 1.92418 A20 1.95735 -0.00002 0.00002 -0.00015 -0.00013 1.95722 A21 1.95068 0.00002 0.00003 0.00010 0.00013 1.95081 A22 1.87314 0.00001 0.00000 0.00002 0.00002 1.87316 A23 1.87689 -0.00001 0.00002 -0.00007 -0.00005 1.87684 A24 1.87795 0.00000 -0.00002 0.00002 0.00000 1.87795 D1 3.13653 0.00053 -0.00147 -0.00008 -0.00155 3.13499 D2 -0.98214 -0.00028 -0.00110 -0.00030 -0.00140 -0.98355 D3 1.00377 -0.00026 -0.00109 -0.00028 -0.00137 1.00240 D4 -1.06061 0.00053 -0.00145 -0.00010 -0.00155 -1.06217 D5 1.10390 -0.00028 -0.00108 -0.00033 -0.00141 1.10248 D6 3.08981 -0.00026 -0.00107 -0.00031 -0.00138 3.08843 D7 1.05054 0.00053 -0.00151 -0.00005 -0.00156 1.04899 D8 -3.06813 -0.00028 -0.00114 -0.00028 -0.00142 -3.06955 D9 -1.08222 -0.00026 -0.00113 -0.00025 -0.00138 -1.08360 D10 -0.25133 -0.00272 0.00000 0.00000 0.00000 -0.25133 D11 -2.41685 -0.00134 -0.00022 0.00053 0.00031 -2.41655 D12 1.86812 -0.00134 -0.00022 0.00046 0.00024 1.86836 D13 -2.41612 -0.00135 -0.00034 0.00023 -0.00011 -2.41622 D14 1.70155 0.00003 -0.00056 0.00076 0.00020 1.70175 D15 -0.29667 0.00003 -0.00056 0.00069 0.00014 -0.29653 D16 1.86862 -0.00135 -0.00040 0.00030 -0.00009 1.86853 D17 -0.29690 0.00003 -0.00062 0.00083 0.00021 -0.29669 D18 -2.29511 0.00003 -0.00062 0.00076 0.00015 -2.29496 D19 3.12822 0.00056 0.00041 0.00171 0.00212 3.13034 D20 -1.06889 0.00056 0.00040 0.00169 0.00208 -1.06681 D21 1.04176 0.00056 0.00040 0.00168 0.00208 1.04384 D22 -0.98947 -0.00028 0.00059 0.00112 0.00172 -0.98775 D23 1.09660 -0.00028 0.00058 0.00110 0.00168 1.09828 D24 -3.07593 -0.00028 0.00058 0.00109 0.00168 -3.07425 D25 0.99668 -0.00026 0.00047 0.00132 0.00179 0.99846 D26 3.08275 -0.00026 0.00045 0.00130 0.00175 3.08450 D27 -1.08978 -0.00026 0.00045 0.00129 0.00175 -1.08803 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003934 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-1.116398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501160 -0.083804 1.012919 2 6 0 0.612277 0.047228 -0.035038 3 6 0 2.076488 -0.046574 0.489636 4 6 0 2.270738 0.083392 2.006078 5 1 0 3.332732 -0.008617 2.261779 6 1 0 1.926337 1.053163 2.385307 7 1 0 1.730896 -0.696665 2.553073 8 1 0 2.688371 0.709936 -0.016932 9 1 0 2.498175 -1.014463 0.186465 10 1 0 0.461830 -0.709086 -0.815231 11 1 0 0.478179 1.015194 -0.536647 12 1 0 -1.483749 0.003623 0.534863 13 1 0 -0.473200 -1.052060 1.527355 14 1 0 -0.435103 0.698733 1.776079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534642 0.000000 3 C 2.630491 1.558203 0.000000 4 C 2.949193 2.630201 1.534347 0.000000 5 H 4.032869 3.560810 2.172574 1.096212 0.000000 6 H 3.011459 2.932018 2.196710 1.096760 1.766517 7 H 2.780242 2.915991 2.190850 1.095045 1.767524 8 H 3.444376 2.179376 1.096959 2.158598 2.474680 9 H 3.247332 2.175515 1.098426 2.137289 2.452578 10 H 2.158809 1.096971 2.179156 3.443828 4.266231 11 H 2.137301 1.098432 2.176052 3.247610 4.126482 12 H 1.096203 2.172559 3.560878 4.033238 5.116725 13 H 1.096789 2.197218 2.930661 3.007927 4.014134 14 H 1.095053 2.191257 2.918648 2.784442 3.864302 6 7 8 9 10 6 H 0.000000 7 H 1.768683 0.000000 8 H 2.543473 3.082241 0.000000 9 H 3.071967 2.508096 1.746738 0.000000 10 H 3.936209 3.599465 2.758331 2.289837 0.000000 11 H 3.261352 3.747817 2.290903 2.953436 1.746717 12 H 4.019249 3.859730 4.267311 4.124755 2.473051 13 H 3.305423 2.456917 3.935097 3.260134 2.545510 14 H 2.464382 2.691172 3.601542 3.750471 3.082422 11 12 13 14 11 H 0.000000 12 H 2.453685 0.000000 13 H 3.072258 1.766555 0.000000 14 H 2.506577 1.767329 1.768782 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0149782 5.1923212 3.9948722 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0228905592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000017 -0.000119 -0.000012 Rot= 1.000000 0.000037 0.000003 0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.450072969 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041037 -0.003042408 -0.000429441 2 6 0.000194748 0.005714987 0.000475768 3 6 -0.000454702 -0.005716732 0.000245876 4 6 0.000299920 0.003047133 -0.000297188 5 1 -0.000001927 0.000001894 0.000003990 6 1 -0.000001083 0.000000545 0.000000323 7 1 -0.000004061 0.000002057 0.000002617 8 1 0.000005521 -0.000005209 0.000002922 9 1 0.000003196 -0.000002911 0.000009060 10 1 0.000002605 -0.000000218 -0.000000685 11 1 0.000000213 -0.000002215 0.000000009 12 1 0.000001086 -0.000000163 -0.000005879 13 1 -0.000000531 0.000001918 -0.000001659 14 1 -0.000003950 0.000001322 -0.000005713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716732 RMS 0.001420761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721457 RMS 0.000582248 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-07 DEPred=-1.12D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 7.10D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00314 0.00343 0.01191 0.03499 0.04093 Eigenvalues --- 0.04246 0.04734 0.04819 0.04904 0.04951 Eigenvalues --- 0.07378 0.07584 0.10792 0.11211 0.12657 Eigenvalues --- 0.12776 0.13731 0.15446 0.15862 0.16594 Eigenvalues --- 0.21513 0.24421 0.28924 0.29202 0.32045 Eigenvalues --- 0.32822 0.33224 0.33305 0.33405 0.33527 Eigenvalues --- 0.33662 0.33899 0.34240 0.34492 0.35480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.86724881D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88704 0.09495 0.01801 Iteration 1 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90005 0.00000 0.00000 0.00000 0.00000 2.90005 R2 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R3 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R4 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R5 2.94458 0.00001 0.00000 0.00001 0.00000 2.94458 R6 2.07297 0.00000 0.00000 0.00000 -0.00001 2.07297 R7 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 R8 2.89949 0.00000 0.00000 0.00000 0.00000 2.89950 R9 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R10 2.07573 0.00000 0.00001 0.00000 0.00001 2.07573 R11 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R12 2.07258 0.00000 0.00000 0.00000 0.00000 2.07257 R13 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A1 1.92381 0.00000 0.00000 0.00000 -0.00001 1.92381 A2 1.95754 0.00000 0.00000 0.00001 0.00001 1.95754 A3 1.95101 0.00000 0.00000 0.00000 0.00000 1.95101 A4 1.87319 0.00000 0.00000 0.00000 0.00000 1.87319 A5 1.87654 0.00000 0.00000 -0.00001 -0.00001 1.87653 A6 1.87806 0.00000 -0.00001 0.00001 0.00000 1.87806 A7 2.03387 0.00001 -0.00001 0.00001 0.00000 2.03386 A8 1.90424 -0.00105 0.00002 0.00000 0.00002 1.90426 A9 1.87392 0.00105 -0.00002 -0.00003 -0.00005 1.87387 A10 1.90377 0.00004 0.00002 0.00001 0.00003 1.90379 A11 1.89814 -0.00002 0.00000 0.00001 0.00001 1.89815 A12 1.84008 -0.00001 0.00000 0.00000 0.00000 1.84008 A13 2.03382 0.00001 0.00001 0.00001 0.00002 2.03384 A14 1.90407 0.00004 0.00003 0.00002 0.00005 1.90412 A15 1.89743 -0.00003 -0.00002 0.00001 -0.00001 1.89742 A16 1.90432 -0.00105 0.00002 0.00000 0.00002 1.90433 A17 1.87425 0.00105 -0.00003 -0.00004 -0.00007 1.87418 A18 1.84013 -0.00001 -0.00001 0.00000 -0.00001 1.84011 A19 1.92418 0.00000 -0.00001 -0.00001 -0.00002 1.92416 A20 1.95722 0.00000 0.00002 0.00001 0.00003 1.95725 A21 1.95081 0.00000 -0.00001 0.00000 -0.00001 1.95081 A22 1.87316 0.00000 0.00000 0.00000 -0.00001 1.87315 A23 1.87684 0.00000 0.00001 0.00000 0.00000 1.87685 A24 1.87795 0.00000 0.00000 0.00001 0.00000 1.87795 D1 3.13499 0.00054 0.00001 0.00011 0.00012 3.13510 D2 -0.98355 -0.00028 0.00004 0.00013 0.00017 -0.98338 D3 1.00240 -0.00026 0.00003 0.00012 0.00015 1.00255 D4 -1.06217 0.00054 0.00002 0.00010 0.00012 -1.06205 D5 1.10248 -0.00028 0.00004 0.00013 0.00017 1.10265 D6 3.08843 -0.00026 0.00004 0.00012 0.00015 3.08858 D7 1.04899 0.00054 0.00001 0.00012 0.00013 1.04912 D8 -3.06955 -0.00028 0.00003 0.00014 0.00018 -3.06937 D9 -1.08360 -0.00026 0.00003 0.00013 0.00016 -1.08344 D10 -0.25133 -0.00272 0.00000 0.00000 0.00000 -0.25133 D11 -2.41655 -0.00135 -0.00006 -0.00002 -0.00008 -2.41663 D12 1.86836 -0.00134 -0.00005 -0.00004 -0.00009 1.86828 D13 -2.41622 -0.00135 -0.00003 -0.00002 -0.00005 -2.41627 D14 1.70175 0.00003 -0.00008 -0.00004 -0.00013 1.70162 D15 -0.29653 0.00003 -0.00008 -0.00006 -0.00013 -0.29666 D16 1.86853 -0.00134 -0.00003 -0.00003 -0.00007 1.86846 D17 -0.29669 0.00003 -0.00009 -0.00005 -0.00015 -0.29683 D18 -2.29496 0.00003 -0.00008 -0.00007 -0.00015 -2.29511 D19 3.13034 0.00054 -0.00019 0.00010 -0.00009 3.13025 D20 -1.06681 0.00054 -0.00019 0.00010 -0.00010 -1.06691 D21 1.04384 0.00054 -0.00019 0.00012 -0.00008 1.04377 D22 -0.98775 -0.00028 -0.00013 0.00013 0.00001 -0.98775 D23 1.09828 -0.00028 -0.00013 0.00013 0.00000 1.09828 D24 -3.07425 -0.00028 -0.00013 0.00015 0.00002 -3.07423 D25 0.99846 -0.00026 -0.00015 0.00011 -0.00004 0.99842 D26 3.08450 -0.00026 -0.00015 0.00010 -0.00004 3.08445 D27 -1.08803 -0.00026 -0.00015 0.00012 -0.00002 -1.08806 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.772815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,10) 1.097 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5343 -DE/DX = 0.0 ! ! R9 R(3,8) 1.097 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.2263 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1586 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7846 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3259 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.5179 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6046 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.532 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1049 -DE/DX = -0.001 ! ! A9 A(1,2,11) 107.3678 -DE/DX = 0.0011 ! ! A10 A(3,2,10) 109.0778 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7555 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.4286 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5292 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0955 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7145 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1092 -DE/DX = -0.0011 ! ! A17 A(4,3,9) 107.3868 -DE/DX = 0.0011 ! ! A18 A(8,3,9) 105.4316 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2475 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1406 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7734 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3241 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5351 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5986 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.6215 -DE/DX = 0.0005 ! ! D2 D(12,1,2,10) -56.3532 -DE/DX = -0.0003 ! ! D3 D(12,1,2,11) 57.4332 -DE/DX = -0.0003 ! ! D4 D(13,1,2,3) -60.8577 -DE/DX = 0.0005 ! ! D5 D(13,1,2,10) 63.1676 -DE/DX = -0.0003 ! ! D6 D(13,1,2,11) 176.954 -DE/DX = -0.0003 ! ! D7 D(14,1,2,3) 60.1025 -DE/DX = 0.0005 ! ! D8 D(14,1,2,10) -175.8721 -DE/DX = -0.0003 ! ! D9 D(14,1,2,11) -62.0857 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -14.4002 -DE/DX = -0.0027 ! ! D11 D(1,2,3,8) -138.4579 -DE/DX = -0.0013 ! ! D12 D(1,2,3,9) 107.0494 -DE/DX = -0.0013 ! ! D13 D(10,2,3,4) -138.4394 -DE/DX = -0.0013 ! ! D14 D(10,2,3,8) 97.5028 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -16.9899 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 107.0588 -DE/DX = -0.0013 ! ! D17 D(11,2,3,8) -16.9989 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -131.4916 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.3552 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -61.1238 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 59.8078 -DE/DX = 0.0005 ! ! D22 D(8,3,4,5) -56.5941 -DE/DX = -0.0003 ! ! D23 D(8,3,4,6) 62.9269 -DE/DX = -0.0003 ! ! D24 D(8,3,4,7) -176.1416 -DE/DX = -0.0003 ! ! D25 D(9,3,4,5) 57.2077 -DE/DX = -0.0003 ! ! D26 D(9,3,4,6) 176.7287 -DE/DX = -0.0003 ! ! D27 D(9,3,4,7) -62.3397 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833658 RMS(Int)= 0.00637452 Iteration 2 RMS(Cart)= 0.00004450 RMS(Int)= 0.00637444 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637444 Iteration 1 RMS(Cart)= 0.00548926 RMS(Int)= 0.00419888 Iteration 2 RMS(Cart)= 0.00361545 RMS(Int)= 0.00464671 Iteration 3 RMS(Cart)= 0.00238149 RMS(Int)= 0.00534159 Iteration 4 RMS(Cart)= 0.00156878 RMS(Int)= 0.00591479 Iteration 5 RMS(Cart)= 0.00103347 RMS(Int)= 0.00632862 Iteration 6 RMS(Cart)= 0.00068084 RMS(Int)= 0.00661389 Iteration 7 RMS(Cart)= 0.00044854 RMS(Int)= 0.00680659 Iteration 8 RMS(Cart)= 0.00029551 RMS(Int)= 0.00693544 Iteration 9 RMS(Cart)= 0.00019469 RMS(Int)= 0.00702109 Iteration 10 RMS(Cart)= 0.00012827 RMS(Int)= 0.00707785 Iteration 11 RMS(Cart)= 0.00008451 RMS(Int)= 0.00711538 Iteration 12 RMS(Cart)= 0.00005568 RMS(Int)= 0.00714016 Iteration 13 RMS(Cart)= 0.00003668 RMS(Int)= 0.00715652 Iteration 14 RMS(Cart)= 0.00002417 RMS(Int)= 0.00716730 Iteration 15 RMS(Cart)= 0.00001592 RMS(Int)= 0.00717441 Iteration 16 RMS(Cart)= 0.00001049 RMS(Int)= 0.00717910 Iteration 17 RMS(Cart)= 0.00000691 RMS(Int)= 0.00718219 Iteration 18 RMS(Cart)= 0.00000455 RMS(Int)= 0.00718422 Iteration 19 RMS(Cart)= 0.00000300 RMS(Int)= 0.00718556 Iteration 20 RMS(Cart)= 0.00000198 RMS(Int)= 0.00718645 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00718703 Iteration 22 RMS(Cart)= 0.00000086 RMS(Int)= 0.00718741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497755 -0.069173 1.015827 2 6 0 0.612713 0.032366 -0.038570 3 6 0 2.078362 -0.031670 0.486649 4 6 0 2.266264 0.068752 2.006160 5 1 0 3.328918 -0.011552 2.263093 6 1 0 1.905119 1.024457 2.405103 7 1 0 1.737645 -0.731570 2.534601 8 1 0 2.675833 0.732523 -0.025582 9 1 0 2.517774 -0.993838 0.190452 10 1 0 0.477036 -0.731628 -0.813986 11 1 0 0.460485 0.994597 -0.546042 12 1 0 -1.481662 0.006303 0.538435 13 1 0 -0.469197 -1.023230 1.556182 14 1 0 -0.428723 0.733663 1.757383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534667 0.000000 3 C 2.630174 1.558231 0.000000 4 C 2.939317 2.629920 1.534375 0.000000 5 H 4.025223 3.560527 2.172567 1.096219 0.000000 6 H 2.983273 2.937022 2.196789 1.096793 1.766546 7 H 2.782527 2.910374 2.190902 1.095081 1.767566 8 H 3.434954 2.178727 1.096970 2.176307 2.493631 9 H 3.260317 2.175961 1.098446 2.118762 2.432834 10 H 2.176529 1.096980 2.178494 3.434410 4.256777 11 H 2.118789 1.098449 2.176512 3.260639 4.139020 12 H 1.096209 2.172561 3.560603 4.025552 5.110425 13 H 1.096824 2.197281 2.935498 2.979539 3.993607 14 H 1.095087 2.191313 2.913070 2.786925 3.864059 6 7 8 9 10 6 H 0.000000 7 H 1.768742 0.000000 8 H 2.566604 3.094882 0.000000 9 H 3.058357 2.484435 1.746990 0.000000 10 H 3.935199 3.578011 2.756815 2.289598 0.000000 11 H 3.285897 3.755150 2.290705 2.954444 1.746975 12 H 3.998922 3.859155 4.257966 4.137253 2.492003 13 H 3.248241 2.431568 3.933937 3.284521 2.568673 14 H 2.439451 2.728392 3.580117 3.757842 3.095063 11 12 13 14 11 H 0.000000 12 H 2.434081 0.000000 13 H 3.058640 1.766588 0.000000 14 H 2.482851 1.767362 1.768839 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9796301 5.2174765 3.9997090 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0715070827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000347 0.003841 -0.000978 Rot= 1.000000 -0.000257 0.000000 0.000709 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449375188 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311655 -0.005919974 -0.000709422 2 6 0.000064216 0.009345654 0.000879211 3 6 -0.000590978 -0.009351484 0.000600094 4 6 0.000680211 0.005915845 -0.000280862 5 1 -0.000002412 0.000019477 0.000004082 6 1 0.000159467 -0.000067069 0.000447561 7 1 -0.000011305 0.000000793 -0.000434314 8 1 0.000412615 0.000470591 0.001921172 9 1 -0.000203274 0.000193616 -0.002086083 10 1 -0.001534580 -0.000474867 0.001219476 11 1 0.001497278 -0.000190732 -0.001480563 12 1 0.000000450 -0.000016848 -0.000004773 13 1 -0.000416365 0.000068036 0.000241230 14 1 0.000256332 0.000006961 -0.000316808 ------------------------------------------------------------------- Cartesian Forces: Max 0.009351484 RMS 0.002513470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850721 RMS 0.001204693 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00343 0.01192 0.03494 0.04088 Eigenvalues --- 0.04249 0.04734 0.04818 0.04903 0.04951 Eigenvalues --- 0.07377 0.07574 0.10793 0.11209 0.12657 Eigenvalues --- 0.12776 0.13723 0.15446 0.15866 0.16588 Eigenvalues --- 0.21490 0.24425 0.28932 0.29207 0.32028 Eigenvalues --- 0.32822 0.33222 0.33307 0.33404 0.33528 Eigenvalues --- 0.33662 0.33897 0.34232 0.34490 0.35473 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.68591000D-04 EMin= 3.13903711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01740127 RMS(Int)= 0.00028058 Iteration 2 RMS(Cart)= 0.00031579 RMS(Int)= 0.00008338 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008338 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90010 0.00020 0.00000 0.00026 0.00026 2.90036 R2 2.07153 0.00000 0.00000 0.00005 0.00005 2.07159 R3 2.07270 0.00005 0.00000 -0.00055 -0.00055 2.07214 R4 2.06942 -0.00019 0.00000 0.00015 0.00015 2.06957 R5 2.94463 0.00059 0.00000 0.00306 0.00306 2.94769 R6 2.07299 -0.00034 0.00000 -0.00001 -0.00001 2.07298 R7 2.07577 0.00031 0.00000 -0.00058 -0.00058 2.07518 R8 2.89955 0.00021 0.00000 0.00029 0.00029 2.89984 R9 2.07297 -0.00034 0.00000 -0.00006 -0.00006 2.07292 R10 2.07576 0.00031 0.00000 -0.00054 -0.00054 2.07522 R11 2.07155 0.00000 0.00000 0.00004 0.00004 2.07159 R12 2.07264 0.00005 0.00000 -0.00052 -0.00052 2.07211 R13 2.06940 -0.00021 0.00000 0.00012 0.00012 2.06953 A1 1.92378 -0.00004 0.00000 -0.00069 -0.00069 1.92309 A2 1.95756 0.00082 0.00000 0.00042 0.00042 1.95797 A3 1.95102 -0.00066 0.00000 0.00090 0.00090 1.95192 A4 1.87319 -0.00029 0.00000 -0.00010 -0.00010 1.87310 A5 1.87654 0.00020 0.00000 -0.00062 -0.00062 1.87592 A6 1.87806 -0.00004 0.00000 0.00003 0.00003 1.87809 A7 2.03342 0.00087 0.00000 0.00248 0.00232 2.03574 A8 1.92845 -0.00327 0.00000 -0.02739 -0.02734 1.90111 A9 1.84948 0.00276 0.00000 0.02491 0.02491 1.87439 A10 1.90283 0.00100 0.00000 0.00168 0.00152 1.90435 A11 1.89871 -0.00139 0.00000 0.00017 -0.00004 1.89867 A12 1.84043 0.00001 0.00000 -0.00110 -0.00090 1.83954 A13 2.03341 0.00084 0.00000 0.00221 0.00205 2.03546 A14 1.90316 0.00100 0.00000 0.00189 0.00173 1.90489 A15 1.89797 -0.00137 0.00000 0.00027 0.00006 1.89804 A16 1.92851 -0.00326 0.00000 -0.02739 -0.02734 1.90117 A17 1.84978 0.00277 0.00000 0.02494 0.02494 1.87472 A18 1.84047 0.00000 0.00000 -0.00113 -0.00093 1.83954 A19 1.92413 -0.00004 0.00000 -0.00071 -0.00071 1.92342 A20 1.95726 0.00082 0.00000 0.00026 0.00026 1.95752 A21 1.95081 -0.00069 0.00000 0.00080 0.00080 1.95161 A22 1.87315 -0.00028 0.00000 -0.00006 -0.00006 1.87310 A23 1.87685 0.00022 0.00000 -0.00041 -0.00041 1.87644 A24 1.87795 -0.00003 0.00000 0.00008 0.00008 1.87803 D1 3.12264 0.00042 0.00000 0.01019 0.01020 3.13284 D2 -0.97683 -0.00035 0.00000 -0.00939 -0.00928 -0.98611 D3 1.00846 -0.00043 0.00000 -0.01043 -0.01055 0.99791 D4 -1.07452 0.00057 0.00000 0.00987 0.00988 -1.06464 D5 1.10919 -0.00021 0.00000 -0.00971 -0.00960 1.09959 D6 3.09448 -0.00028 0.00000 -0.01075 -0.01087 3.08361 D7 1.03666 0.00063 0.00000 0.01085 0.01086 1.04752 D8 -3.06282 -0.00015 0.00000 -0.00873 -0.00861 -3.07143 D9 -1.07753 -0.00023 0.00000 -0.00977 -0.00989 -1.08741 D10 -0.18850 -0.00485 0.00000 0.00000 0.00000 -0.18850 D11 -2.38547 -0.00193 0.00000 0.03406 0.03409 -2.35139 D12 1.89923 -0.00173 0.00000 0.03425 0.03423 1.93346 D13 -2.38512 -0.00193 0.00000 0.03402 0.03404 -2.35107 D14 1.70110 0.00100 0.00000 0.06808 0.06813 1.76922 D15 -0.29739 0.00120 0.00000 0.06827 0.06827 -0.22911 D16 1.89941 -0.00172 0.00000 0.03433 0.03432 1.93372 D17 -0.29757 0.00120 0.00000 0.06839 0.06840 -0.22916 D18 -2.29605 0.00140 0.00000 0.06858 0.06855 -2.22750 D19 3.11779 0.00043 0.00000 0.00961 0.00962 3.12741 D20 -1.07938 0.00058 0.00000 0.00923 0.00923 -1.07014 D21 1.03131 0.00063 0.00000 0.01009 0.01009 1.04140 D22 -0.98119 -0.00036 0.00000 -0.00991 -0.00979 -0.99099 D23 1.10483 -0.00021 0.00000 -0.01029 -0.01018 1.09465 D24 -3.06767 -0.00016 0.00000 -0.00943 -0.00932 -3.07699 D25 1.00433 -0.00043 0.00000 -0.01098 -0.01109 0.99323 D26 3.09035 -0.00028 0.00000 -0.01136 -0.01148 3.07887 D27 -1.08215 -0.00023 0.00000 -0.01050 -0.01062 -1.09277 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.055759 0.001800 NO RMS Displacement 0.017361 0.001200 NO Predicted change in Energy=-2.407473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501739 -0.063576 1.014778 2 6 0 0.611515 0.035263 -0.037132 3 6 0 2.078513 -0.034501 0.488403 4 6 0 2.270028 0.063079 2.007803 5 1 0 3.334042 -0.011615 2.260850 6 1 0 1.904808 1.015398 2.410354 7 1 0 1.748307 -0.741775 2.536350 8 1 0 2.671911 0.750560 0.003805 9 1 0 2.526071 -0.982350 0.160945 10 1 0 0.461548 -0.749586 -0.788715 11 1 0 0.472839 0.983234 -0.573819 12 1 0 -1.484203 0.005737 0.533431 13 1 0 -0.472108 -1.013960 1.560923 14 1 0 -0.438721 0.744091 1.751729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534803 0.000000 3 C 2.633556 1.559851 0.000000 4 C 2.947004 2.633097 1.534529 0.000000 5 H 4.033436 3.563014 2.172198 1.096238 0.000000 6 H 2.983838 2.936573 2.196897 1.096515 1.766300 7 H 2.799614 2.918714 2.191657 1.095146 1.767368 8 H 3.428840 2.181412 1.096940 2.156421 2.472565 9 H 3.277317 2.177222 1.098160 2.137607 2.450457 10 H 2.156646 1.096976 2.181044 3.428052 4.253900 11 H 2.137582 1.098140 2.177679 3.277399 4.148680 12 H 1.096237 2.172199 3.563227 4.033771 5.118570 13 H 1.096531 2.197472 2.935184 2.979769 3.997670 14 H 1.095169 2.192135 2.922099 2.804759 3.881242 6 7 8 9 10 6 H 0.000000 7 H 1.768623 0.000000 8 H 2.539698 3.081216 0.000000 9 H 3.071938 2.511044 1.746122 0.000000 10 H 3.928386 3.565371 2.786437 2.284357 0.000000 11 H 3.310115 3.778310 2.285542 2.935840 1.746131 12 H 4.003455 3.875510 4.255414 4.146970 2.470735 13 H 3.238758 2.440447 3.927213 3.309080 2.542126 14 H 2.449393 2.757992 3.568097 3.781691 3.081463 11 12 13 14 11 H 0.000000 12 H 2.451839 0.000000 13 H 3.072268 1.766312 0.000000 14 H 2.509244 1.767045 1.768689 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9971185 5.1948366 3.9882934 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9799481618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.34D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000367 0.004307 0.001076 Rot= 1.000000 -0.000293 -0.000005 0.000794 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449617439 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041803 -0.002562350 -0.000294179 2 6 0.000172145 0.004926623 0.000369285 3 6 -0.000369573 -0.004937314 0.000192621 4 6 0.000202455 0.002578446 -0.000168929 5 1 -0.000009325 -0.000005358 0.000011805 6 1 -0.000011074 0.000005147 -0.000000546 7 1 -0.000010771 0.000002736 0.000006069 8 1 -0.000053071 0.000049901 0.000010497 9 1 0.000004515 0.000016116 -0.000101692 10 1 0.000030924 -0.000041166 0.000037037 11 1 0.000061659 -0.000012804 -0.000079105 12 1 0.000011215 0.000001235 -0.000005267 13 1 0.000009930 -0.000015583 0.000001939 14 1 0.000002772 -0.000005628 0.000020465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004937314 RMS 0.001218821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301994 RMS 0.000493264 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-04 DEPred=-2.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.0363D+00 5.0156D-01 Trust test= 1.01D+00 RLast= 1.67D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00343 0.01173 0.03498 0.04094 Eigenvalues --- 0.04245 0.04732 0.04820 0.04905 0.04951 Eigenvalues --- 0.07391 0.07589 0.10789 0.11220 0.12657 Eigenvalues --- 0.12776 0.13732 0.15468 0.15886 0.16595 Eigenvalues --- 0.21516 0.24391 0.28924 0.29204 0.32068 Eigenvalues --- 0.32820 0.33226 0.33305 0.33405 0.33526 Eigenvalues --- 0.33663 0.33899 0.34246 0.34495 0.35515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.12285409D-07 EMin= 3.13681468D-03 Quartic linear search produced a step of 0.03855. Iteration 1 RMS(Cart)= 0.00094223 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90036 0.00000 0.00001 -0.00008 -0.00007 2.90029 R2 2.07159 -0.00001 0.00000 -0.00004 -0.00003 2.07155 R3 2.07214 0.00002 -0.00002 0.00006 0.00004 2.07218 R4 2.06957 0.00001 0.00001 0.00006 0.00007 2.06963 R5 2.94769 -0.00015 0.00012 -0.00043 -0.00031 2.94738 R6 2.07298 0.00000 0.00000 0.00007 0.00007 2.07305 R7 2.07518 0.00002 -0.00002 0.00000 -0.00002 2.07516 R8 2.89984 0.00002 0.00001 -0.00001 0.00000 2.89984 R9 2.07292 0.00000 0.00000 0.00008 0.00008 2.07300 R10 2.07522 0.00002 -0.00002 0.00000 -0.00002 2.07520 R11 2.07159 0.00000 0.00000 -0.00002 -0.00002 2.07157 R12 2.07211 0.00001 -0.00002 0.00002 0.00000 2.07211 R13 2.06953 0.00000 0.00000 0.00003 0.00003 2.06956 A1 1.92309 0.00000 -0.00003 0.00013 0.00010 1.92319 A2 1.95797 -0.00002 0.00002 -0.00045 -0.00043 1.95754 A3 1.95192 0.00001 0.00003 0.00026 0.00030 1.95221 A4 1.87310 0.00001 0.00000 0.00011 0.00011 1.87320 A5 1.87592 0.00000 -0.00002 0.00008 0.00006 1.87597 A6 1.87809 -0.00001 0.00000 -0.00013 -0.00012 1.87797 A7 2.03574 0.00001 0.00009 -0.00002 0.00006 2.03580 A8 1.90111 -0.00087 -0.00105 0.00028 -0.00078 1.90033 A9 1.87439 0.00094 0.00096 0.00041 0.00137 1.87576 A10 1.90435 0.00001 0.00006 -0.00083 -0.00078 1.90358 A11 1.89867 -0.00005 0.00000 0.00021 0.00020 1.89887 A12 1.83954 -0.00001 -0.00003 -0.00003 -0.00005 1.83948 A13 2.03546 0.00002 0.00008 0.00006 0.00013 2.03559 A14 1.90489 -0.00001 0.00007 -0.00099 -0.00092 1.90396 A15 1.89804 -0.00006 0.00000 0.00017 0.00017 1.89821 A16 1.90117 -0.00087 -0.00105 0.00032 -0.00073 1.90044 A17 1.87472 0.00094 0.00096 0.00046 0.00142 1.87614 A18 1.83954 0.00000 -0.00004 -0.00001 -0.00004 1.83950 A19 1.92342 0.00001 -0.00003 0.00019 0.00016 1.92358 A20 1.95752 -0.00001 0.00001 -0.00040 -0.00039 1.95713 A21 1.95161 0.00000 0.00003 0.00019 0.00022 1.95183 A22 1.87310 0.00000 0.00000 0.00009 0.00009 1.87319 A23 1.87644 -0.00001 -0.00002 -0.00001 -0.00003 1.87641 A24 1.87803 0.00000 0.00000 -0.00006 -0.00005 1.87798 D1 3.13284 0.00046 0.00039 -0.00051 -0.00011 3.13273 D2 -0.98611 -0.00025 -0.00036 -0.00141 -0.00176 -0.98787 D3 0.99791 -0.00021 -0.00041 -0.00109 -0.00151 0.99640 D4 -1.06464 0.00046 0.00038 -0.00057 -0.00019 -1.06483 D5 1.09959 -0.00025 -0.00037 -0.00147 -0.00184 1.09776 D6 3.08361 -0.00021 -0.00042 -0.00116 -0.00158 3.08203 D7 1.04752 0.00045 0.00042 -0.00086 -0.00045 1.04707 D8 -3.07143 -0.00026 -0.00033 -0.00177 -0.00209 -3.07352 D9 -1.08741 -0.00022 -0.00038 -0.00145 -0.00184 -1.08925 D10 -0.18850 -0.00230 0.00000 0.00000 0.00000 -0.18850 D11 -2.35139 -0.00114 0.00131 0.00034 0.00166 -2.34973 D12 1.93346 -0.00109 0.00132 0.00079 0.00211 1.93557 D13 -2.35107 -0.00113 0.00131 0.00034 0.00165 -2.34942 D14 1.76922 0.00003 0.00263 0.00068 0.00331 1.77253 D15 -0.22911 0.00008 0.00263 0.00112 0.00376 -0.22536 D16 1.93372 -0.00110 0.00132 0.00070 0.00202 1.93574 D17 -0.22916 0.00007 0.00264 0.00104 0.00368 -0.22549 D18 -2.22750 0.00011 0.00264 0.00149 0.00413 -2.22338 D19 3.12741 0.00047 0.00037 -0.00037 0.00001 3.12741 D20 -1.07014 0.00047 0.00036 -0.00038 -0.00002 -1.07017 D21 1.04140 0.00046 0.00039 -0.00060 -0.00021 1.04119 D22 -0.99099 -0.00026 -0.00038 -0.00138 -0.00175 -0.99274 D23 1.09465 -0.00026 -0.00039 -0.00139 -0.00178 1.09287 D24 -3.07699 -0.00026 -0.00036 -0.00161 -0.00196 -3.07896 D25 0.99323 -0.00021 -0.00043 -0.00100 -0.00143 0.99180 D26 3.07887 -0.00021 -0.00044 -0.00101 -0.00146 3.07741 D27 -1.09277 -0.00022 -0.00041 -0.00123 -0.00165 -1.09442 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003110 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-6.236875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501798 -0.063219 1.014803 2 6 0 0.611545 0.035413 -0.036979 3 6 0 2.078361 -0.034689 0.488534 4 6 0 2.270063 0.062762 2.007920 5 1 0 3.334039 -0.012166 2.261017 6 1 0 1.905011 1.015273 2.410167 7 1 0 1.748111 -0.741804 2.536711 8 1 0 2.670744 0.751679 0.004720 9 1 0 2.526576 -0.981597 0.159299 10 1 0 0.461736 -0.750729 -0.787295 11 1 0 0.473480 0.982446 -0.575450 12 1 0 -1.484236 0.006442 0.533495 13 1 0 -0.472169 -1.013862 1.560534 14 1 0 -0.438653 0.744051 1.752229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534766 0.000000 3 C 2.633437 1.559688 0.000000 4 C 2.947094 2.633067 1.534529 0.000000 5 H 4.033522 3.563007 2.172309 1.096228 0.000000 6 H 2.983775 2.936274 2.196621 1.096514 1.766351 7 H 2.799781 2.918858 2.191827 1.095162 1.767355 8 H 3.427732 2.180614 1.096982 2.155913 2.472710 9 H 3.278163 2.177195 1.098148 2.138664 2.451328 10 H 2.156067 1.097012 2.180351 3.427104 4.252976 11 H 2.138571 1.098127 2.177675 3.278312 4.149409 12 H 1.096219 2.172229 3.563118 4.033840 5.118638 13 H 1.096549 2.197148 2.934819 2.979784 3.997660 14 H 1.095203 2.192339 2.922108 2.804759 3.881228 6 7 8 9 10 6 H 0.000000 7 H 1.768601 0.000000 8 H 2.538111 3.081027 0.000000 9 H 3.072497 2.513085 1.746118 0.000000 10 H 3.927540 3.564248 2.786438 2.283179 0.000000 11 H 3.311234 3.779321 2.284255 2.934710 1.746113 12 H 4.003328 3.875670 4.254274 4.147633 2.470750 13 H 3.238865 2.440611 3.926270 3.310131 2.540417 14 H 2.449327 2.757737 3.566819 3.782575 3.081274 11 12 13 14 11 H 0.000000 12 H 2.452549 0.000000 13 H 3.072771 1.766383 0.000000 14 H 2.511356 1.767095 1.768651 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9973316 5.1950078 3.9884091 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9820815612 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.34D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000032 0.000245 0.000108 Rot= 1.000000 -0.000013 0.000003 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449618054 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027524 -0.002473730 -0.000262346 2 6 0.000125567 0.004643177 0.000288311 3 6 -0.000274217 -0.004640066 0.000143255 4 6 0.000180618 0.002472749 -0.000178809 5 1 -0.000004183 0.000000654 0.000005151 6 1 -0.000004051 -0.000001823 0.000003664 7 1 -0.000004882 -0.000000949 0.000001371 8 1 0.000005895 -0.000001422 0.000011464 9 1 0.000005504 0.000001468 0.000003397 10 1 -0.000002161 0.000004449 -0.000000787 11 1 0.000001098 0.000002809 -0.000000281 12 1 0.000002539 -0.000001976 -0.000006173 13 1 -0.000002021 -0.000000703 -0.000005597 14 1 -0.000002183 -0.000004637 -0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643177 RMS 0.001151111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200433 RMS 0.000470750 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.16D-07 DEPred=-6.24D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.06D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00309 0.00343 0.01172 0.03497 0.04094 Eigenvalues --- 0.04243 0.04732 0.04820 0.04905 0.04953 Eigenvalues --- 0.07558 0.07589 0.10779 0.11193 0.12657 Eigenvalues --- 0.12779 0.13733 0.15468 0.15888 0.16596 Eigenvalues --- 0.21525 0.24580 0.28923 0.29202 0.32064 Eigenvalues --- 0.32811 0.33234 0.33305 0.33404 0.33526 Eigenvalues --- 0.33662 0.33900 0.34243 0.34495 0.35503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.49616281D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98125 0.01875 Iteration 1 RMS(Cart)= 0.00008466 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90029 0.00000 0.00000 0.00001 0.00001 2.90030 R2 2.07155 0.00000 0.00000 -0.00001 0.00000 2.07155 R3 2.07218 0.00000 0.00000 0.00000 0.00000 2.07217 R4 2.06963 0.00000 0.00000 0.00000 -0.00001 2.06963 R5 2.94738 0.00000 0.00001 -0.00001 0.00000 2.94738 R6 2.07305 0.00000 0.00000 -0.00001 -0.00001 2.07304 R7 2.07516 0.00000 0.00000 0.00000 0.00001 2.07517 R8 2.89984 0.00000 0.00000 0.00001 0.00001 2.89985 R9 2.07300 0.00000 0.00000 -0.00001 -0.00001 2.07298 R10 2.07520 0.00000 0.00000 0.00001 0.00001 2.07521 R11 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R12 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R13 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 A1 1.92319 0.00000 0.00000 -0.00001 -0.00001 1.92318 A2 1.95754 0.00000 0.00001 0.00000 0.00001 1.95755 A3 1.95221 0.00000 -0.00001 0.00002 0.00001 1.95223 A4 1.87320 0.00000 0.00000 0.00000 -0.00001 1.87320 A5 1.87597 0.00000 0.00000 0.00001 0.00001 1.87598 A6 1.87797 0.00000 0.00000 -0.00001 -0.00001 1.87795 A7 2.03580 0.00000 0.00000 -0.00001 -0.00001 2.03579 A8 1.90033 -0.00085 0.00001 -0.00006 -0.00004 1.90029 A9 1.87576 0.00085 -0.00003 0.00000 -0.00003 1.87574 A10 1.90358 0.00004 0.00001 0.00007 0.00008 1.90366 A11 1.89887 -0.00002 0.00000 0.00001 0.00000 1.89887 A12 1.83948 -0.00001 0.00000 0.00000 0.00000 1.83948 A13 2.03559 0.00000 0.00000 -0.00002 -0.00002 2.03557 A14 1.90396 0.00004 0.00002 0.00006 0.00008 1.90404 A15 1.89821 -0.00002 0.00000 0.00002 0.00002 1.89822 A16 1.90044 -0.00085 0.00001 -0.00005 -0.00004 1.90040 A17 1.87614 0.00085 -0.00003 0.00001 -0.00002 1.87612 A18 1.83950 -0.00001 0.00000 -0.00001 -0.00001 1.83949 A19 1.92358 0.00000 0.00000 -0.00001 -0.00001 1.92357 A20 1.95713 0.00000 0.00001 0.00000 0.00000 1.95714 A21 1.95183 0.00000 0.00000 0.00001 0.00001 1.95184 A22 1.87319 0.00000 0.00000 0.00000 0.00000 1.87318 A23 1.87641 0.00000 0.00000 0.00001 0.00001 1.87642 A24 1.87798 0.00000 0.00000 -0.00001 -0.00001 1.87798 D1 3.13273 0.00043 0.00000 -0.00016 -0.00016 3.13257 D2 -0.98787 -0.00022 0.00003 -0.00013 -0.00009 -0.98796 D3 0.99640 -0.00021 0.00003 -0.00016 -0.00013 0.99627 D4 -1.06483 0.00043 0.00000 -0.00017 -0.00017 -1.06499 D5 1.09776 -0.00022 0.00003 -0.00013 -0.00010 1.09766 D6 3.08203 -0.00021 0.00003 -0.00017 -0.00014 3.08189 D7 1.04707 0.00043 0.00001 -0.00017 -0.00017 1.04691 D8 -3.07352 -0.00022 0.00004 -0.00014 -0.00010 -3.07362 D9 -1.08925 -0.00021 0.00003 -0.00017 -0.00014 -1.08939 D10 -0.18850 -0.00220 0.00000 0.00000 0.00000 -0.18850 D11 -2.34973 -0.00109 -0.00003 0.00003 0.00000 -2.34973 D12 1.93557 -0.00109 -0.00004 0.00001 -0.00003 1.93553 D13 -2.34942 -0.00109 -0.00003 0.00003 0.00000 -2.34943 D14 1.77253 0.00003 -0.00006 0.00006 0.00000 1.77253 D15 -0.22536 0.00003 -0.00007 0.00004 -0.00003 -0.22539 D16 1.93574 -0.00109 -0.00004 0.00000 -0.00004 1.93570 D17 -0.22549 0.00003 -0.00007 0.00003 -0.00004 -0.22552 D18 -2.22338 0.00003 -0.00008 0.00001 -0.00007 -2.22345 D19 3.12741 0.00044 0.00000 -0.00011 -0.00011 3.12730 D20 -1.07017 0.00044 0.00000 -0.00013 -0.00013 -1.07029 D21 1.04119 0.00043 0.00000 -0.00013 -0.00013 1.04107 D22 -0.99274 -0.00022 0.00003 -0.00009 -0.00006 -0.99279 D23 1.09287 -0.00022 0.00003 -0.00010 -0.00007 1.09280 D24 -3.07896 -0.00022 0.00004 -0.00010 -0.00007 -3.07902 D25 0.99180 -0.00021 0.00003 -0.00013 -0.00010 0.99170 D26 3.07741 -0.00021 0.00003 -0.00014 -0.00011 3.07729 D27 -1.09442 -0.00021 0.00003 -0.00014 -0.00011 -1.09453 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.598828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5597 -DE/DX = 0.0 ! ! R6 R(2,10) 1.097 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5345 -DE/DX = 0.0 ! ! R9 R(3,8) 1.097 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1907 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1588 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.8537 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3267 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4854 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6429 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.8812 -DE/DX = -0.0009 ! ! A9 A(1,2,11) 107.4732 -DE/DX = 0.0009 ! ! A10 A(3,2,10) 109.0668 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7972 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3946 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.631 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0889 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.7592 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8871 -DE/DX = -0.0008 ! ! A17 A(4,3,9) 107.4949 -DE/DX = 0.0009 ! ! A18 A(8,3,9) 105.3957 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.213 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1354 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8319 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3257 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5106 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6004 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.492 -DE/DX = 0.0004 ! ! D2 D(12,1,2,10) -56.6009 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 57.0895 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -61.0101 -DE/DX = 0.0004 ! ! D5 D(13,1,2,10) 62.8969 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 176.5873 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 59.993 -DE/DX = 0.0004 ! ! D8 D(14,1,2,10) -176.0999 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -62.4096 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -10.8001 -DE/DX = -0.0022 ! ! D11 D(1,2,3,8) -134.6295 -DE/DX = -0.0011 ! ! D12 D(1,2,3,9) 110.8998 -DE/DX = -0.0011 ! ! D13 D(10,2,3,4) -134.6121 -DE/DX = -0.0011 ! ! D14 D(10,2,3,8) 101.5585 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -12.9121 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 110.9099 -DE/DX = -0.0011 ! ! D17 D(11,2,3,8) -12.9195 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -127.3902 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1876 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -61.316 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 59.6561 -DE/DX = 0.0004 ! ! D22 D(8,3,4,5) -56.8796 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 62.6168 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.4111 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 56.826 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 176.3224 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -62.7055 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829834 RMS(Int)= 0.00637423 Iteration 2 RMS(Cart)= 0.00004462 RMS(Int)= 0.00637416 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637416 Iteration 1 RMS(Cart)= 0.00546398 RMS(Int)= 0.00419833 Iteration 2 RMS(Cart)= 0.00359857 RMS(Int)= 0.00464620 Iteration 3 RMS(Cart)= 0.00237018 RMS(Int)= 0.00534097 Iteration 4 RMS(Cart)= 0.00156120 RMS(Int)= 0.00591400 Iteration 5 RMS(Cart)= 0.00102838 RMS(Int)= 0.00632766 Iteration 6 RMS(Cart)= 0.00067742 RMS(Int)= 0.00661277 Iteration 7 RMS(Cart)= 0.00044625 RMS(Int)= 0.00680535 Iteration 8 RMS(Cart)= 0.00029397 RMS(Int)= 0.00693410 Iteration 9 RMS(Cart)= 0.00019365 RMS(Int)= 0.00701968 Iteration 10 RMS(Cart)= 0.00012757 RMS(Int)= 0.00707638 Iteration 11 RMS(Cart)= 0.00008404 RMS(Int)= 0.00711387 Iteration 12 RMS(Cart)= 0.00005536 RMS(Int)= 0.00713862 Iteration 13 RMS(Cart)= 0.00003647 RMS(Int)= 0.00715495 Iteration 14 RMS(Cart)= 0.00002403 RMS(Int)= 0.00716572 Iteration 15 RMS(Cart)= 0.00001583 RMS(Int)= 0.00717282 Iteration 16 RMS(Cart)= 0.00001043 RMS(Int)= 0.00717750 Iteration 17 RMS(Cart)= 0.00000687 RMS(Int)= 0.00718058 Iteration 18 RMS(Cart)= 0.00000453 RMS(Int)= 0.00718262 Iteration 19 RMS(Cart)= 0.00000298 RMS(Int)= 0.00718395 Iteration 20 RMS(Cart)= 0.00000196 RMS(Int)= 0.00718484 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.00718542 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499248 -0.048624 1.016952 2 6 0 0.611891 0.020415 -0.039558 3 6 0 2.079725 -0.019691 0.486335 4 6 0 2.266733 0.048169 2.007945 5 1 0 3.331284 -0.014920 2.261869 6 1 0 1.885428 0.985798 2.429699 7 1 0 1.756848 -0.775957 2.518135 8 1 0 2.657109 0.774209 -0.003292 9 1 0 2.545444 -0.960515 0.163956 10 1 0 0.477362 -0.773252 -0.784841 11 1 0 0.455967 0.961354 -0.583844 12 1 0 -1.482659 0.009212 0.536055 13 1 0 -0.469479 -0.984316 1.587993 14 1 0 -0.433596 0.778120 1.732302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534799 0.000000 3 C 2.633153 1.559714 0.000000 4 C 2.939742 2.632781 1.534559 0.000000 5 H 4.027894 3.562711 2.172312 1.096233 0.000000 6 H 2.958474 2.941273 2.196684 1.096548 1.766381 7 H 2.805804 2.913233 2.191893 1.095199 1.767398 8 H 3.417680 2.180008 1.096989 2.173615 2.491624 9 H 3.290789 2.177675 1.098167 2.120240 2.431652 10 H 2.173778 1.097021 2.179751 3.417051 4.242921 11 H 2.120151 1.098146 2.178147 3.290919 4.161566 12 H 1.096222 2.172233 3.562848 4.028140 5.114006 13 H 1.096583 2.197219 2.939829 2.954529 3.979904 14 H 1.095236 2.192406 2.916456 2.810797 3.883770 6 7 8 9 10 6 H 0.000000 7 H 1.768654 0.000000 8 H 2.561192 3.093716 0.000000 9 H 3.058978 2.489599 1.746341 0.000000 10 H 3.925580 3.542138 2.785095 2.283035 0.000000 11 H 3.335476 3.785870 2.284094 2.935761 1.746344 12 H 3.985426 3.878084 4.244266 4.159860 2.489718 13 H 3.183616 2.421799 3.924303 3.334398 2.563474 14 H 2.430507 2.798345 3.544680 3.789094 3.093963 11 12 13 14 11 H 0.000000 12 H 2.432903 0.000000 13 H 3.059242 1.766410 0.000000 14 H 2.487856 1.767133 1.768698 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9713281 5.2137044 3.9921174 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0186568815 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.28D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000260 0.003826 -0.000721 Rot= 1.000000 -0.000254 0.000000 0.000710 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449021406 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245215 -0.005327156 -0.000450276 2 6 0.000022800 0.008254280 0.000573731 3 6 -0.000368900 -0.008256526 0.000399391 4 6 0.000456491 0.005319346 -0.000127023 5 1 -0.000006010 0.000016801 0.000008128 6 1 0.000140916 -0.000079293 0.000445736 7 1 -0.000020216 -0.000010031 -0.000431651 8 1 0.000387978 0.000451821 0.001947832 9 1 -0.000218093 0.000246536 -0.002087222 10 1 -0.001531490 -0.000443836 0.001252463 11 1 0.001509336 -0.000235649 -0.001465507 12 1 -0.000000081 -0.000018527 -0.000001881 13 1 -0.000396847 0.000076723 0.000243586 14 1 0.000269332 0.000005511 -0.000307308 ------------------------------------------------------------------- Cartesian Forces: Max 0.008256526 RMS 0.002247211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277212 RMS 0.001095170 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00343 0.01173 0.03492 0.04088 Eigenvalues --- 0.04246 0.04732 0.04819 0.04905 0.04954 Eigenvalues --- 0.07556 0.07579 0.10779 0.11191 0.12657 Eigenvalues --- 0.12779 0.13724 0.15468 0.15892 0.16591 Eigenvalues --- 0.21503 0.24586 0.28931 0.29206 0.32049 Eigenvalues --- 0.32811 0.33231 0.33307 0.33404 0.33528 Eigenvalues --- 0.33662 0.33898 0.34235 0.34493 0.35496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.86980393D-04 EMin= 3.09066461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01768160 RMS(Int)= 0.00030368 Iteration 2 RMS(Cart)= 0.00034092 RMS(Int)= 0.00009018 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009018 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000300 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90035 0.00017 0.00000 0.00036 0.00036 2.90071 R2 2.07156 0.00000 0.00000 -0.00006 -0.00006 2.07150 R3 2.07224 0.00005 0.00000 -0.00056 -0.00056 2.07168 R4 2.06970 -0.00017 0.00000 0.00016 0.00016 2.06986 R5 2.94743 0.00046 0.00000 0.00228 0.00228 2.94972 R6 2.07307 -0.00034 0.00000 -0.00002 -0.00002 2.07305 R7 2.07520 0.00031 0.00000 -0.00047 -0.00047 2.07472 R8 2.89990 0.00018 0.00000 0.00039 0.00039 2.90028 R9 2.07301 -0.00034 0.00000 -0.00012 -0.00012 2.07289 R10 2.07524 0.00031 0.00000 -0.00042 -0.00042 2.07481 R11 2.07158 0.00000 0.00000 -0.00003 -0.00003 2.07155 R12 2.07218 0.00005 0.00000 -0.00054 -0.00054 2.07163 R13 2.06963 -0.00019 0.00000 0.00019 0.00019 2.06982 A1 1.92315 -0.00002 0.00000 -0.00053 -0.00053 1.92263 A2 1.95756 0.00081 0.00000 -0.00002 -0.00002 1.95754 A3 1.95223 -0.00068 0.00000 0.00120 0.00120 1.95343 A4 1.87320 -0.00028 0.00000 0.00006 0.00006 1.87326 A5 1.87599 0.00021 0.00000 -0.00043 -0.00043 1.87556 A6 1.87795 -0.00004 0.00000 -0.00034 -0.00034 1.87761 A7 2.03539 0.00070 0.00000 0.00174 0.00156 2.03695 A8 1.92446 -0.00300 0.00000 -0.02858 -0.02852 1.89593 A9 1.85140 0.00259 0.00000 0.02592 0.02592 1.87732 A10 1.90273 0.00104 0.00000 0.00231 0.00213 1.90486 A11 1.89945 -0.00135 0.00000 0.00032 0.00010 1.89956 A12 1.83980 0.00000 0.00000 -0.00094 -0.00073 1.83907 A13 2.03518 0.00067 0.00000 0.00143 0.00125 2.03643 A14 1.90311 0.00104 0.00000 0.00233 0.00214 1.90525 A15 1.89880 -0.00133 0.00000 0.00068 0.00047 1.89927 A16 1.92456 -0.00298 0.00000 -0.02847 -0.02842 1.89614 A17 1.85177 0.00259 0.00000 0.02602 0.02603 1.87779 A18 1.83981 0.00000 0.00000 -0.00119 -0.00098 1.83883 A19 1.92354 -0.00003 0.00000 -0.00053 -0.00053 1.92301 A20 1.95715 0.00081 0.00000 -0.00022 -0.00022 1.95693 A21 1.95185 -0.00070 0.00000 0.00109 0.00109 1.95294 A22 1.87318 -0.00028 0.00000 0.00007 0.00007 1.87325 A23 1.87643 0.00022 0.00000 -0.00035 -0.00035 1.87608 A24 1.87798 -0.00002 0.00000 -0.00009 -0.00009 1.87788 D1 3.12008 0.00032 0.00000 0.00911 0.00911 3.12920 D2 -0.98144 -0.00031 0.00000 -0.01118 -0.01106 -0.99249 D3 1.00222 -0.00037 0.00000 -0.01218 -0.01230 0.98992 D4 -1.07749 0.00048 0.00000 0.00882 0.00882 -1.06867 D5 1.10418 -0.00015 0.00000 -0.01147 -0.01135 1.09283 D6 3.08784 -0.00021 0.00000 -0.01247 -0.01259 3.07524 D7 1.03443 0.00052 0.00000 0.00922 0.00922 1.04365 D8 -3.06709 -0.00011 0.00000 -0.01107 -0.01095 -3.07804 D9 -1.08343 -0.00017 0.00000 -0.01207 -0.01219 -1.09562 D10 -0.12567 -0.00428 0.00000 0.00000 0.00000 -0.12567 D11 -2.31858 -0.00162 0.00000 0.03575 0.03578 -2.28281 D12 1.96649 -0.00146 0.00000 0.03556 0.03554 2.00203 D13 -2.31828 -0.00162 0.00000 0.03566 0.03569 -2.28259 D14 1.77199 0.00103 0.00000 0.07141 0.07147 1.84346 D15 -0.22612 0.00120 0.00000 0.07122 0.07123 -0.15489 D16 1.96665 -0.00146 0.00000 0.03538 0.03536 2.00201 D17 -0.22626 0.00120 0.00000 0.07113 0.07114 -0.15513 D18 -2.22438 0.00136 0.00000 0.07094 0.07090 -2.15347 D19 3.11482 0.00032 0.00000 0.00951 0.00950 3.12432 D20 -1.08278 0.00048 0.00000 0.00909 0.00908 -1.07370 D21 1.02859 0.00052 0.00000 0.00959 0.00959 1.03818 D22 -0.98626 -0.00031 0.00000 -0.01092 -0.01080 -0.99706 D23 1.09932 -0.00015 0.00000 -0.01134 -0.01121 1.08811 D24 -3.07249 -0.00011 0.00000 -0.01084 -0.01071 -3.08319 D25 0.99765 -0.00037 0.00000 -0.01211 -0.01223 0.98542 D26 3.08324 -0.00021 0.00000 -0.01253 -0.01265 3.07058 D27 -1.08857 -0.00017 0.00000 -0.01202 -0.01215 -1.10072 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.058372 0.001800 NO RMS Displacement 0.017650 0.001200 NO Predicted change in Energy=-2.507979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501987 -0.042892 1.016225 2 6 0 0.611087 0.023354 -0.038705 3 6 0 2.079953 -0.022734 0.487401 4 6 0 2.269268 0.042441 2.009048 5 1 0 3.334726 -0.015179 2.260387 6 1 0 1.883730 0.976818 2.433414 7 1 0 1.765440 -0.785580 2.519167 8 1 0 2.652836 0.791902 0.027597 9 1 0 2.554129 -0.947556 0.133364 10 1 0 0.460978 -0.791100 -0.758125 11 1 0 0.468972 0.948461 -0.612602 12 1 0 -1.484356 0.009883 0.532698 13 1 0 -0.471065 -0.975317 1.591956 14 1 0 -0.440903 0.787499 1.727880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534992 0.000000 3 C 2.635617 1.560922 0.000000 4 C 2.944968 2.634999 1.534764 0.000000 5 H 4.033494 3.564480 2.172094 1.096217 0.000000 6 H 2.956329 2.939402 2.196492 1.096260 1.766178 7 H 2.819866 2.920550 2.192926 1.095300 1.767242 8 H 3.409865 2.182613 1.096926 2.152897 2.470163 9 H 3.307221 2.178919 1.097944 2.139961 2.450079 10 H 2.153006 1.097011 2.182385 3.409099 4.239328 11 H 2.139771 1.097897 2.179102 3.306809 4.170757 12 H 1.096190 2.171996 3.564746 4.033654 5.119481 13 H 1.096284 2.197146 2.938563 2.952833 3.981546 14 H 1.095323 2.193495 2.924035 2.824747 3.896567 6 7 8 9 10 6 H 0.000000 7 H 1.768444 0.000000 8 H 2.532523 3.079585 0.000000 9 H 3.072928 2.518000 1.745464 0.000000 10 H 3.916080 3.527364 2.815582 2.280464 0.000000 11 H 3.358654 3.807322 2.281146 2.915343 1.745656 12 H 3.986438 3.891015 4.240642 4.169595 2.468222 13 H 3.172372 2.428513 3.915232 3.358580 2.534861 14 H 2.436707 2.822882 3.530185 3.810921 3.079867 11 12 13 14 11 H 0.000000 12 H 2.451149 0.000000 13 H 3.073218 1.766184 0.000000 14 H 2.516274 1.766901 1.768306 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9822393 5.1979021 3.9840197 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9514862566 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000222 0.004299 0.000649 Rot= 1.000000 -0.000283 -0.000002 0.000807 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449268988 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013111 -0.001841284 -0.000137820 2 6 0.000023606 0.003680737 0.000237407 3 6 -0.000168736 -0.003706830 0.000188725 4 6 0.000080738 0.001839542 -0.000084595 5 1 0.000007637 -0.000004647 0.000017742 6 1 -0.000015908 0.000004801 0.000003764 7 1 0.000023698 -0.000015658 -0.000005538 8 1 -0.000089694 0.000098329 -0.000075861 9 1 -0.000038597 0.000027264 -0.000064919 10 1 0.000126809 -0.000052947 -0.000004774 11 1 0.000060673 -0.000027715 -0.000043456 12 1 -0.000020791 -0.000002075 -0.000014971 13 1 0.000017630 -0.000028091 -0.000007734 14 1 -0.000020177 0.000028573 -0.000007971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706830 RMS 0.000903384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626597 RMS 0.000351258 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.51D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.0363D+00 5.2381D-01 Trust test= 9.87D-01 RLast= 1.75D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00343 0.01159 0.03497 0.04095 Eigenvalues --- 0.04242 0.04731 0.04817 0.04906 0.04952 Eigenvalues --- 0.07587 0.07593 0.10798 0.11312 0.12657 Eigenvalues --- 0.12779 0.13733 0.15481 0.15938 0.16599 Eigenvalues --- 0.21531 0.24544 0.28922 0.29201 0.32065 Eigenvalues --- 0.32828 0.33235 0.33305 0.33404 0.33526 Eigenvalues --- 0.33662 0.33900 0.34240 0.34496 0.35493 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69966420D-06 EMin= 3.10349828D-03 Quartic linear search produced a step of 0.01976. Iteration 1 RMS(Cart)= 0.00171606 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90071 -0.00002 0.00001 -0.00020 -0.00020 2.90052 R2 2.07150 0.00002 0.00000 0.00007 0.00007 2.07157 R3 2.07168 0.00002 -0.00001 0.00004 0.00003 2.07171 R4 2.06986 0.00002 0.00000 0.00010 0.00010 2.06996 R5 2.94972 -0.00014 0.00005 -0.00026 -0.00021 2.94951 R6 2.07305 0.00003 0.00000 0.00015 0.00015 2.07320 R7 2.07472 -0.00001 -0.00001 -0.00008 -0.00009 2.07464 R8 2.90028 0.00001 0.00001 -0.00015 -0.00014 2.90014 R9 2.07289 0.00006 0.00000 0.00023 0.00023 2.07312 R10 2.07481 -0.00002 -0.00001 -0.00012 -0.00013 2.07468 R11 2.07155 0.00001 0.00000 0.00004 0.00003 2.07158 R12 2.07163 0.00001 -0.00001 0.00001 0.00000 2.07163 R13 2.06982 -0.00001 0.00000 0.00003 0.00003 2.06985 A1 1.92263 0.00001 -0.00001 0.00015 0.00013 1.92276 A2 1.95754 -0.00003 0.00000 -0.00029 -0.00029 1.95725 A3 1.95343 0.00000 0.00002 0.00001 0.00003 1.95347 A4 1.87326 0.00001 0.00000 0.00007 0.00007 1.87333 A5 1.87556 -0.00001 -0.00001 -0.00014 -0.00015 1.87541 A6 1.87761 0.00002 -0.00001 0.00021 0.00020 1.87781 A7 2.03695 0.00010 0.00003 0.00034 0.00037 2.03732 A8 1.89593 -0.00057 -0.00056 0.00061 0.00004 1.89597 A9 1.87732 0.00063 0.00051 0.00064 0.00115 1.87847 A10 1.90486 -0.00012 0.00004 -0.00166 -0.00163 1.90323 A11 1.89956 -0.00005 0.00000 0.00012 0.00012 1.89967 A12 1.83907 0.00001 -0.00001 -0.00004 -0.00005 1.83903 A13 2.03643 0.00013 0.00002 0.00044 0.00046 2.03689 A14 1.90525 -0.00013 0.00004 -0.00175 -0.00171 1.90354 A15 1.89927 -0.00007 0.00001 -0.00013 -0.00013 1.89913 A16 1.89614 -0.00058 -0.00056 0.00057 0.00001 1.89615 A17 1.87779 0.00063 0.00051 0.00064 0.00115 1.87894 A18 1.83883 0.00003 -0.00002 0.00026 0.00024 1.83907 A19 1.92301 0.00001 -0.00001 0.00018 0.00017 1.92318 A20 1.95693 -0.00001 0.00000 -0.00017 -0.00018 1.95675 A21 1.95294 0.00000 0.00002 -0.00001 0.00001 1.95295 A22 1.87325 0.00000 0.00000 0.00008 0.00009 1.87334 A23 1.87608 -0.00001 -0.00001 -0.00020 -0.00020 1.87588 A24 1.87788 0.00001 0.00000 0.00012 0.00011 1.87800 D1 3.12920 0.00036 0.00018 0.00273 0.00291 3.13210 D2 -0.99249 -0.00020 -0.00022 0.00124 0.00103 -0.99146 D3 0.98992 -0.00015 -0.00024 0.00182 0.00158 0.99150 D4 -1.06867 0.00036 0.00017 0.00272 0.00290 -1.06577 D5 1.09283 -0.00020 -0.00022 0.00124 0.00102 1.09385 D6 3.07524 -0.00015 -0.00025 0.00182 0.00157 3.07682 D7 1.04365 0.00037 0.00018 0.00280 0.00298 1.04663 D8 -3.07804 -0.00020 -0.00022 0.00132 0.00110 -3.07693 D9 -1.09562 -0.00014 -0.00024 0.00190 0.00165 -1.09397 D10 -0.12567 -0.00163 0.00000 0.00000 0.00000 -0.12567 D11 -2.28281 -0.00083 0.00071 0.00036 0.00106 -2.28174 D12 2.00203 -0.00075 0.00070 0.00105 0.00175 2.00379 D13 -2.28259 -0.00083 0.00071 0.00032 0.00103 -2.28156 D14 1.84346 -0.00003 0.00141 0.00067 0.00209 1.84554 D15 -0.15489 0.00005 0.00141 0.00137 0.00278 -0.15211 D16 2.00201 -0.00075 0.00070 0.00119 0.00188 2.00390 D17 -0.15513 0.00005 0.00141 0.00154 0.00295 -0.15218 D18 -2.15347 0.00012 0.00140 0.00224 0.00364 -2.14984 D19 3.12432 0.00036 0.00019 0.00237 0.00256 3.12687 D20 -1.07370 0.00036 0.00018 0.00248 0.00266 -1.07104 D21 1.03818 0.00037 0.00019 0.00250 0.00269 1.04087 D22 -0.99706 -0.00021 -0.00021 0.00082 0.00061 -0.99645 D23 1.08811 -0.00021 -0.00022 0.00094 0.00072 1.08883 D24 -3.08319 -0.00020 -0.00021 0.00096 0.00075 -3.08245 D25 0.98542 -0.00014 -0.00024 0.00173 0.00149 0.98690 D26 3.07058 -0.00014 -0.00025 0.00185 0.00159 3.07218 D27 -1.10072 -0.00013 -0.00024 0.00187 0.00162 -1.09910 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-9.329275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502433 -0.041925 1.016098 2 6 0 0.611018 0.023867 -0.038312 3 6 0 2.079739 -0.023201 0.487783 4 6 0 2.269738 0.041478 2.009291 5 1 0 3.335417 -0.014224 2.260207 6 1 0 1.882482 0.974885 2.434230 7 1 0 1.767889 -0.787882 2.519218 8 1 0 2.651371 0.792499 0.028020 9 1 0 2.553793 -0.947335 0.132006 10 1 0 0.461825 -0.791553 -0.756949 11 1 0 0.469903 0.948186 -0.613634 12 1 0 -1.484722 0.008574 0.532082 13 1 0 -0.470273 -0.973329 1.593440 14 1 0 -0.442936 0.789960 1.726225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534888 0.000000 3 C 2.635730 1.560811 0.000000 4 C 2.945899 2.635211 1.534688 0.000000 5 H 4.034559 3.564686 2.172163 1.096236 0.000000 6 H 2.955134 2.938455 2.196301 1.096261 1.766250 7 H 2.823151 2.922028 2.192878 1.095316 1.767138 8 H 3.408670 2.181337 1.097047 2.152930 2.470097 9 H 3.307855 2.178673 1.097875 2.140710 2.451708 10 H 2.153005 1.097091 2.181139 3.408016 4.238514 11 H 2.140509 1.097850 2.179056 3.307758 4.170895 12 H 1.096227 2.172030 3.564878 4.034749 5.120613 13 H 1.096300 2.196863 2.937309 2.951344 3.980922 14 H 1.095378 2.193469 2.925552 2.828242 3.899718 6 7 8 9 10 6 H 0.000000 7 H 1.768531 0.000000 8 H 2.532647 3.079645 0.000000 9 H 3.073406 2.518304 1.745668 0.000000 10 H 3.914358 3.526909 2.814162 2.278341 0.000000 11 H 3.359400 3.809654 2.279202 2.914032 1.745651 12 H 3.986225 3.893909 4.239798 4.169344 2.467966 13 H 3.168268 2.429162 3.913227 3.358786 2.534991 14 H 2.437835 2.829518 3.529680 3.813150 3.079924 11 12 13 14 11 H 0.000000 12 H 2.452773 0.000000 13 H 3.073650 1.766273 0.000000 14 H 2.516595 1.766878 1.768493 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9850854 5.1960546 3.9832974 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9485536837 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000067 0.000746 0.000242 Rot= 1.000000 -0.000051 0.000001 0.000134 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449269931 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012793 -0.001765660 -0.000134079 2 6 0.000052954 0.003331851 0.000128265 3 6 -0.000135003 -0.003319274 0.000071293 4 6 0.000082539 0.001762203 -0.000082924 5 1 -0.000000985 0.000000143 0.000004210 6 1 -0.000008052 -0.000006924 0.000004189 7 1 0.000002332 -0.000004682 0.000001558 8 1 0.000008969 0.000001144 0.000013168 9 1 0.000009237 0.000005338 0.000007046 10 1 -0.000000839 0.000006223 -0.000000340 11 1 0.000001738 0.000001619 0.000006662 12 1 0.000001376 -0.000002609 -0.000007808 13 1 0.000004487 -0.000002598 -0.000007637 14 1 -0.000005959 -0.000006774 -0.000003602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331851 RMS 0.000822555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564934 RMS 0.000334795 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.43D-07 DEPred=-9.33D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.09D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00296 0.00343 0.01137 0.03496 0.04102 Eigenvalues --- 0.04241 0.04731 0.04816 0.04906 0.04953 Eigenvalues --- 0.07587 0.07922 0.10810 0.11343 0.12657 Eigenvalues --- 0.12783 0.13721 0.15480 0.15900 0.16598 Eigenvalues --- 0.21518 0.24725 0.28920 0.29263 0.32061 Eigenvalues --- 0.32833 0.33240 0.33305 0.33404 0.33526 Eigenvalues --- 0.33663 0.33904 0.34236 0.34499 0.35475 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.29908478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01014 -0.01014 Iteration 1 RMS(Cart)= 0.00029750 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90052 -0.00001 0.00000 -0.00001 -0.00001 2.90050 R2 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R3 2.07171 0.00000 0.00000 -0.00001 0.00000 2.07170 R4 2.06996 0.00000 0.00000 -0.00001 0.00000 2.06996 R5 2.94951 0.00001 0.00000 0.00002 0.00002 2.94953 R6 2.07320 0.00000 0.00000 -0.00001 -0.00001 2.07319 R7 2.07464 0.00000 0.00000 -0.00002 -0.00002 2.07462 R8 2.90014 0.00000 0.00000 0.00000 0.00000 2.90014 R9 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R10 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R11 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 R12 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R13 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A1 1.92276 0.00000 0.00000 0.00001 0.00001 1.92278 A2 1.95725 -0.00001 0.00000 -0.00004 -0.00004 1.95721 A3 1.95347 0.00000 0.00000 0.00002 0.00002 1.95349 A4 1.87333 0.00000 0.00000 0.00002 0.00002 1.87336 A5 1.87541 0.00000 0.00000 0.00000 -0.00001 1.87541 A6 1.87781 0.00000 0.00000 -0.00001 -0.00001 1.87780 A7 2.03732 0.00000 0.00000 -0.00002 -0.00002 2.03730 A8 1.89597 -0.00061 0.00000 -0.00007 -0.00006 1.89591 A9 1.87847 0.00060 0.00001 0.00001 0.00002 1.87849 A10 1.90323 0.00002 -0.00002 0.00005 0.00003 1.90326 A11 1.89967 -0.00002 0.00000 0.00001 0.00001 1.89969 A12 1.83903 0.00000 0.00000 0.00003 0.00003 1.83905 A13 2.03689 0.00001 0.00000 0.00003 0.00003 2.03692 A14 1.90354 0.00002 -0.00002 0.00006 0.00004 1.90358 A15 1.89913 -0.00001 0.00000 0.00006 0.00006 1.89919 A16 1.89615 -0.00061 0.00000 -0.00008 -0.00008 1.89608 A17 1.87894 0.00060 0.00001 -0.00005 -0.00004 1.87890 A18 1.83907 0.00000 0.00000 -0.00003 -0.00002 1.83905 A19 1.92318 -0.00001 0.00000 -0.00005 -0.00005 1.92313 A20 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A21 1.95295 0.00001 0.00000 0.00005 0.00005 1.95300 A22 1.87334 0.00000 0.00000 0.00001 0.00001 1.87335 A23 1.87588 0.00000 0.00000 -0.00002 -0.00002 1.87586 A24 1.87800 0.00000 0.00000 0.00001 0.00001 1.87800 D1 3.13210 0.00031 0.00003 0.00039 0.00042 3.13252 D2 -0.99146 -0.00016 0.00001 0.00038 0.00039 -0.99107 D3 0.99150 -0.00015 0.00002 0.00038 0.00040 0.99190 D4 -1.06577 0.00031 0.00003 0.00040 0.00043 -1.06534 D5 1.09385 -0.00016 0.00001 0.00039 0.00040 1.09425 D6 3.07682 -0.00015 0.00002 0.00039 0.00041 3.07722 D7 1.04663 0.00031 0.00003 0.00037 0.00040 1.04703 D8 -3.07693 -0.00016 0.00001 0.00036 0.00037 -3.07656 D9 -1.09397 -0.00015 0.00002 0.00036 0.00038 -1.09359 D10 -0.12567 -0.00156 0.00000 0.00000 0.00000 -0.12567 D11 -2.28174 -0.00077 0.00001 0.00003 0.00004 -2.28170 D12 2.00379 -0.00077 0.00002 0.00000 0.00002 2.00380 D13 -2.28156 -0.00077 0.00001 0.00007 0.00008 -2.28149 D14 1.84554 0.00002 0.00002 0.00010 0.00012 1.84566 D15 -0.15211 0.00002 0.00003 0.00007 0.00009 -0.15202 D16 2.00390 -0.00077 0.00002 0.00000 0.00002 2.00392 D17 -0.15218 0.00002 0.00003 0.00003 0.00006 -0.15212 D18 -2.14984 0.00002 0.00004 0.00000 0.00004 -2.14980 D19 3.12687 0.00031 0.00003 0.00062 0.00065 3.12752 D20 -1.07104 0.00031 0.00003 0.00060 0.00062 -1.07041 D21 1.04087 0.00031 0.00003 0.00064 0.00067 1.04154 D22 -0.99645 -0.00015 0.00001 0.00066 0.00067 -0.99578 D23 1.08883 -0.00015 0.00001 0.00064 0.00064 1.08947 D24 -3.08245 -0.00015 0.00001 0.00068 0.00069 -3.08176 D25 0.98690 -0.00016 0.00002 0.00056 0.00058 0.98748 D26 3.07218 -0.00016 0.00002 0.00054 0.00055 3.07273 D27 -1.09910 -0.00015 0.00002 0.00058 0.00060 -1.09850 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-9.125312D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5608 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5347 -DE/DX = 0.0 ! ! R9 R(3,8) 1.097 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0962 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1661 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1424 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9253 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3341 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4532 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7298 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.6313 -DE/DX = -0.0006 ! ! A9 A(1,2,11) 107.6284 -DE/DX = 0.0006 ! ! A10 A(3,2,10) 109.047 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8433 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3684 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7051 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0648 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8124 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6416 -DE/DX = -0.0006 ! ! A17 A(4,3,9) 107.6556 -DE/DX = 0.0006 ! ! A18 A(8,3,9) 105.3712 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.19 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1138 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8958 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3342 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.48 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6013 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.4562 -DE/DX = 0.0003 ! ! D2 D(12,1,2,10) -56.8067 -DE/DX = -0.0002 ! ! D3 D(12,1,2,11) 56.8087 -DE/DX = -0.0002 ! ! D4 D(13,1,2,3) -61.064 -DE/DX = 0.0003 ! ! D5 D(13,1,2,10) 62.6731 -DE/DX = -0.0002 ! ! D6 D(13,1,2,11) 176.2885 -DE/DX = -0.0002 ! ! D7 D(14,1,2,3) 59.9676 -DE/DX = 0.0003 ! ! D8 D(14,1,2,10) -176.2953 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -62.6799 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -7.2002 -DE/DX = -0.0016 ! ! D11 D(1,2,3,8) -130.7342 -DE/DX = -0.0008 ! ! D12 D(1,2,3,9) 114.8085 -DE/DX = -0.0008 ! ! D13 D(10,2,3,4) -130.724 -DE/DX = -0.0008 ! ! D14 D(10,2,3,8) 105.7419 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -8.7154 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 114.8149 -DE/DX = -0.0008 ! ! D17 D(11,2,3,8) -8.7192 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -123.1765 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1566 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -61.366 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 59.6375 -DE/DX = 0.0003 ! ! D22 D(8,3,4,5) -57.0922 -DE/DX = -0.0002 ! ! D23 D(8,3,4,6) 62.3853 -DE/DX = -0.0002 ! ! D24 D(8,3,4,7) -176.6113 -DE/DX = -0.0002 ! ! D25 D(9,3,4,5) 56.5454 -DE/DX = -0.0002 ! ! D26 D(9,3,4,6) 176.0228 -DE/DX = -0.0002 ! ! D27 D(9,3,4,7) -62.9737 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826968 RMS(Int)= 0.00637406 Iteration 2 RMS(Cart)= 0.00004473 RMS(Int)= 0.00637399 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637399 Iteration 1 RMS(Cart)= 0.00544513 RMS(Int)= 0.00419787 Iteration 2 RMS(Cart)= 0.00358601 RMS(Int)= 0.00464577 Iteration 3 RMS(Cart)= 0.00236177 RMS(Int)= 0.00534046 Iteration 4 RMS(Cart)= 0.00155554 RMS(Int)= 0.00591335 Iteration 5 RMS(Cart)= 0.00102457 RMS(Int)= 0.00632684 Iteration 6 RMS(Cart)= 0.00067485 RMS(Int)= 0.00661182 Iteration 7 RMS(Cart)= 0.00044451 RMS(Int)= 0.00680428 Iteration 8 RMS(Cart)= 0.00029280 RMS(Int)= 0.00693294 Iteration 9 RMS(Cart)= 0.00019286 RMS(Int)= 0.00701845 Iteration 10 RMS(Cart)= 0.00012704 RMS(Int)= 0.00707510 Iteration 11 RMS(Cart)= 0.00008368 RMS(Int)= 0.00711255 Iteration 12 RMS(Cart)= 0.00005512 RMS(Int)= 0.00713728 Iteration 13 RMS(Cart)= 0.00003631 RMS(Int)= 0.00715359 Iteration 14 RMS(Cart)= 0.00002392 RMS(Int)= 0.00716435 Iteration 15 RMS(Cart)= 0.00001575 RMS(Int)= 0.00717144 Iteration 16 RMS(Cart)= 0.00001038 RMS(Int)= 0.00717611 Iteration 17 RMS(Cart)= 0.00000684 RMS(Int)= 0.00717919 Iteration 18 RMS(Cart)= 0.00000450 RMS(Int)= 0.00718122 Iteration 19 RMS(Cart)= 0.00000297 RMS(Int)= 0.00718255 Iteration 20 RMS(Cart)= 0.00000195 RMS(Int)= 0.00718343 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.00718401 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500809 -0.027165 1.017426 2 6 0 0.611227 0.008887 -0.039937 3 6 0 2.080546 -0.008229 0.486425 4 6 0 2.267616 0.026737 2.009294 5 1 0 3.333814 -0.016373 2.260526 6 1 0 1.864135 0.944100 2.453710 7 1 0 1.779293 -0.821833 2.500481 8 1 0 2.636693 0.814776 0.020694 9 1 0 2.571738 -0.925964 0.137349 10 1 0 0.477813 -0.813874 -0.753306 11 1 0 0.452705 0.926786 -0.620989 12 1 0 -1.483735 0.010940 0.533554 13 1 0 -0.468564 -0.942532 1.619928 14 1 0 -0.439662 0.823745 1.704550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534907 0.000000 3 C 2.635472 1.560848 0.000000 4 C 2.941238 2.635012 1.534714 0.000000 5 H 4.031097 3.564442 2.172137 1.096245 0.000000 6 H 2.932444 2.943243 2.196355 1.096292 1.766291 7 H 2.833692 2.916881 2.192972 1.095352 1.767168 8 H 3.397978 2.180744 1.097060 2.170657 2.488701 9 H 3.320078 2.179215 1.097890 2.122336 2.432282 10 H 2.170738 1.097101 2.180539 3.397349 4.227994 11 H 2.122172 1.097857 2.179560 3.319997 4.182519 12 H 1.096234 2.172041 3.564644 4.031215 5.117808 13 H 1.096333 2.196884 2.942060 2.928784 3.965630 14 H 1.095411 2.193535 2.920181 2.838563 3.905640 6 7 8 9 10 6 H 0.000000 7 H 1.768589 0.000000 8 H 2.556000 3.092404 0.000000 9 H 3.059963 2.494635 1.745853 0.000000 10 H 3.911178 3.504432 2.812888 2.278234 0.000000 11 H 3.383225 3.815898 2.279058 2.915143 1.745862 12 H 3.970645 3.899957 4.229315 4.181104 2.486764 13 H 3.113850 2.417189 3.910026 3.382566 2.558206 14 H 2.425532 2.874925 3.507051 3.819179 3.092670 11 12 13 14 11 H 0.000000 12 H 2.433422 0.000000 13 H 3.060195 1.766320 0.000000 14 H 2.493003 1.766910 1.768539 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9688887 5.2078602 3.9857370 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9720598507 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.25D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000151 0.003967 -0.000463 Rot= 1.000000 -0.000262 0.000001 0.000737 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448795226 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174397 -0.004600074 -0.000215270 2 6 0.000002051 0.006908392 0.000301284 3 6 -0.000187876 -0.006907180 0.000219110 4 6 0.000253132 0.004589950 -0.000004818 5 1 -0.000008147 0.000014967 0.000010893 6 1 0.000112679 -0.000089867 0.000442189 7 1 -0.000023764 -0.000024591 -0.000432573 8 1 0.000364514 0.000425883 0.001973895 9 1 -0.000240598 0.000293415 -0.002079337 10 1 -0.001529310 -0.000412011 0.001286835 11 1 0.001522219 -0.000278912 -0.001446553 12 1 0.000000491 -0.000019352 -0.000000596 13 1 -0.000375003 0.000081739 0.000251836 14 1 0.000284009 0.000017642 -0.000306895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908392 RMS 0.001927863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003591758 RMS 0.000970154 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00343 0.01138 0.03492 0.04096 Eigenvalues --- 0.04244 0.04731 0.04816 0.04905 0.04953 Eigenvalues --- 0.07577 0.07919 0.10810 0.11342 0.12657 Eigenvalues --- 0.12783 0.13713 0.15481 0.15904 0.16593 Eigenvalues --- 0.21499 0.24731 0.28928 0.29267 0.32048 Eigenvalues --- 0.32833 0.33237 0.33307 0.33403 0.33527 Eigenvalues --- 0.33663 0.33903 0.34228 0.34497 0.35469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.92473305D-04 EMin= 2.96346797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01929714 RMS(Int)= 0.00031775 Iteration 2 RMS(Cart)= 0.00036652 RMS(Int)= 0.00009330 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009330 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90055 0.00013 0.00000 0.00005 0.00005 2.90060 R2 2.07158 0.00000 0.00000 0.00002 0.00002 2.07160 R3 2.07177 0.00006 0.00000 -0.00054 -0.00054 2.07122 R4 2.07003 -0.00016 0.00000 0.00026 0.00026 2.07028 R5 2.94958 0.00032 0.00000 0.00182 0.00182 2.95139 R6 2.07322 -0.00034 0.00000 0.00010 0.00010 2.07332 R7 2.07465 0.00031 0.00000 -0.00061 -0.00061 2.07404 R8 2.90019 0.00014 0.00000 0.00018 0.00018 2.90037 R9 2.07314 -0.00034 0.00000 0.00013 0.00013 2.07327 R10 2.07471 0.00031 0.00000 -0.00052 -0.00052 2.07419 R11 2.07160 0.00000 0.00000 0.00005 0.00005 2.07166 R12 2.07169 0.00006 0.00000 -0.00058 -0.00058 2.07111 R13 2.06992 -0.00017 0.00000 0.00024 0.00024 2.07016 A1 1.92275 -0.00001 0.00000 -0.00011 -0.00011 1.92264 A2 1.95722 0.00080 0.00000 -0.00057 -0.00057 1.95666 A3 1.95350 -0.00071 0.00000 0.00104 0.00104 1.95453 A4 1.87336 -0.00027 0.00000 0.00039 0.00039 1.87375 A5 1.87541 0.00021 0.00000 -0.00062 -0.00062 1.87479 A6 1.87780 -0.00003 0.00000 -0.00015 -0.00015 1.87765 A7 2.03694 0.00049 0.00000 0.00121 0.00102 2.03796 A8 1.92007 -0.00267 0.00000 -0.02818 -0.02814 1.89192 A9 1.85420 0.00238 0.00000 0.02677 0.02678 1.88097 A10 1.90237 0.00108 0.00000 0.00114 0.00094 1.90330 A11 1.90030 -0.00129 0.00000 0.00034 0.00013 1.90043 A12 1.83932 -0.00001 0.00000 -0.00047 -0.00025 1.83908 A13 2.03658 0.00048 0.00000 0.00143 0.00124 2.03781 A14 1.90268 0.00107 0.00000 0.00112 0.00093 1.90361 A15 1.89980 -0.00128 0.00000 0.00080 0.00058 1.90039 A16 1.92023 -0.00266 0.00000 -0.02822 -0.02818 1.89204 A17 1.85460 0.00238 0.00000 0.02642 0.02643 1.88102 A18 1.83932 -0.00001 0.00000 -0.00079 -0.00056 1.83876 A19 1.92310 -0.00002 0.00000 -0.00055 -0.00055 1.92255 A20 1.95676 0.00079 0.00000 -0.00038 -0.00038 1.95639 A21 1.95301 -0.00072 0.00000 0.00121 0.00121 1.95422 A22 1.87335 -0.00027 0.00000 0.00034 0.00034 1.87368 A23 1.87587 0.00022 0.00000 -0.00074 -0.00074 1.87512 A24 1.87800 -0.00002 0.00000 0.00008 0.00008 1.87809 D1 3.12001 0.00019 0.00000 0.01638 0.01638 3.13639 D2 -0.98458 -0.00025 0.00000 -0.00551 -0.00538 -0.98996 D3 0.99791 -0.00029 0.00000 -0.00546 -0.00559 0.99232 D4 -1.07786 0.00036 0.00000 0.01643 0.01642 -1.06143 D5 1.10074 -0.00008 0.00000 -0.00547 -0.00533 1.09540 D6 3.08323 -0.00012 0.00000 -0.00541 -0.00554 3.07769 D7 1.03453 0.00039 0.00000 0.01656 0.01656 1.05109 D8 -3.07006 -0.00006 0.00000 -0.00533 -0.00520 -3.07526 D9 -1.08757 -0.00009 0.00000 -0.00527 -0.00540 -1.09298 D10 -0.06284 -0.00359 0.00000 0.00000 0.00000 -0.06284 D11 -2.25057 -0.00126 0.00000 0.03641 0.03643 -2.21414 D12 2.03477 -0.00113 0.00000 0.03631 0.03630 2.07106 D13 -2.25036 -0.00126 0.00000 0.03651 0.03653 -2.21382 D14 1.84509 0.00108 0.00000 0.07292 0.07297 1.91806 D15 -0.15276 0.00120 0.00000 0.07282 0.07283 -0.07992 D16 2.03488 -0.00113 0.00000 0.03628 0.03626 2.07114 D17 -0.15286 0.00120 0.00000 0.07269 0.07269 -0.08016 D18 -2.15071 0.00132 0.00000 0.07259 0.07256 -2.07815 D19 3.11502 0.00019 0.00000 0.01822 0.01822 3.13324 D20 -1.08292 0.00037 0.00000 0.01803 0.01803 -1.06490 D21 1.02904 0.00040 0.00000 0.01873 0.01873 1.04778 D22 -0.98929 -0.00026 0.00000 -0.00355 -0.00342 -0.99271 D23 1.09596 -0.00008 0.00000 -0.00374 -0.00361 1.09235 D24 -3.07526 -0.00006 0.00000 -0.00304 -0.00291 -3.07817 D25 0.99349 -0.00029 0.00000 -0.00407 -0.00420 0.98929 D26 3.07873 -0.00012 0.00000 -0.00426 -0.00439 3.07434 D27 -1.09249 -0.00009 0.00000 -0.00356 -0.00369 -1.09617 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.059858 0.001800 NO RMS Displacement 0.019271 0.001200 NO Predicted change in Energy=-2.540006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502926 -0.019238 1.016648 2 6 0 0.610470 0.012932 -0.039443 3 6 0 2.080540 -0.012474 0.487337 4 6 0 2.269540 0.018959 2.010139 5 1 0 3.336764 -0.011275 2.259005 6 1 0 1.855026 0.929211 2.458253 7 1 0 1.793861 -0.837739 2.499909 8 1 0 2.631777 0.830515 0.052370 9 1 0 2.578911 -0.913160 0.106358 10 1 0 0.461328 -0.830035 -0.725670 11 1 0 0.467319 0.913789 -0.649809 12 1 0 -1.485301 0.007823 0.530888 13 1 0 -0.465398 -0.928129 1.628059 14 1 0 -0.449101 0.838821 1.695663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534931 0.000000 3 C 2.637141 1.561809 0.000000 4 C 2.945344 2.636918 1.534808 0.000000 5 H 4.035682 3.565967 2.171844 1.096273 0.000000 6 H 2.921937 2.937170 2.195936 1.095986 1.766284 7 H 2.853987 2.927860 2.194013 1.095480 1.766812 8 H 3.387961 2.182327 1.097127 2.150046 2.464722 9 H 3.335482 2.180290 1.097613 2.142181 2.453900 10 H 2.150081 1.097154 2.182119 3.387488 4.224545 11 H 2.142194 1.097534 2.180263 3.335273 4.189350 12 H 1.096246 2.171994 3.566164 4.035732 5.122407 13 H 1.096044 2.196281 2.936234 2.919391 3.961710 14 H 1.095547 2.194396 2.929819 2.856935 3.920815 6 7 8 9 10 6 H 0.000000 7 H 1.768499 0.000000 8 H 2.530090 3.078250 0.000000 9 H 3.074045 2.520134 1.745312 0.000000 10 H 3.895472 3.489995 2.841412 2.276694 0.000000 11 H 3.403824 3.840350 2.277031 2.892810 1.745483 12 H 3.965031 3.917259 4.225651 4.188824 2.463799 13 H 3.085984 2.423333 3.894627 3.403471 2.531499 14 H 2.428727 2.913511 3.491746 3.842419 3.078444 11 12 13 14 11 H 0.000000 12 H 2.455106 0.000000 13 H 3.074298 1.766350 0.000000 14 H 2.519263 1.766626 1.768317 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9783001 5.1956463 3.9796790 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9226743817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000230 0.005865 0.000376 Rot= 0.999999 -0.000375 0.000009 0.001104 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.449049375 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013534 -0.001038846 -0.000023409 2 6 0.000125427 0.002002401 0.000147015 3 6 -0.000119076 -0.002034656 0.000050841 4 6 0.000048894 0.001048654 -0.000008649 5 1 -0.000017489 -0.000005403 0.000017166 6 1 -0.000006200 0.000002730 0.000014208 7 1 -0.000017496 -0.000012946 -0.000006457 8 1 -0.000060447 0.000054957 0.000006143 9 1 -0.000015847 0.000014006 -0.000109358 10 1 0.000038491 -0.000030832 0.000018713 11 1 0.000050939 0.000003528 -0.000095898 12 1 0.000010241 -0.000002299 -0.000009714 13 1 -0.000022211 -0.000011300 -0.000004706 14 1 -0.000001689 0.000010007 0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034656 RMS 0.000498132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910606 RMS 0.000197699 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-04 DEPred=-2.54D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.0363D+00 5.3302D-01 Trust test= 1.00D+00 RLast= 1.78D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00343 0.01134 0.03496 0.04103 Eigenvalues --- 0.04240 0.04730 0.04815 0.04906 0.04952 Eigenvalues --- 0.07590 0.07927 0.10814 0.11363 0.12658 Eigenvalues --- 0.12783 0.13722 0.15458 0.15881 0.16598 Eigenvalues --- 0.21521 0.24707 0.28918 0.29261 0.32073 Eigenvalues --- 0.32830 0.33240 0.33305 0.33404 0.33526 Eigenvalues --- 0.33664 0.33904 0.34239 0.34503 0.35488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.64613440D-07 EMin= 2.96516457D-03 Quartic linear search produced a step of 0.03554. Iteration 1 RMS(Cart)= 0.00086750 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000348 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90060 0.00003 0.00000 0.00003 0.00003 2.90063 R2 2.07160 -0.00001 0.00000 -0.00002 -0.00002 2.07158 R3 2.07122 0.00001 -0.00002 0.00001 -0.00001 2.07122 R4 2.07028 0.00001 0.00001 0.00005 0.00006 2.07035 R5 2.95139 -0.00017 0.00006 -0.00051 -0.00045 2.95094 R6 2.07332 0.00001 0.00000 0.00009 0.00010 2.07342 R7 2.07404 0.00005 -0.00002 0.00010 0.00008 2.07412 R8 2.90037 0.00002 0.00001 -0.00002 -0.00001 2.90036 R9 2.07327 0.00001 0.00000 0.00008 0.00008 2.07335 R10 2.07419 0.00002 -0.00002 0.00002 0.00000 2.07419 R11 2.07166 -0.00001 0.00000 -0.00004 -0.00003 2.07162 R12 2.07111 0.00001 -0.00002 0.00002 0.00000 2.07111 R13 2.07016 0.00001 0.00001 0.00005 0.00006 2.07022 A1 1.92264 -0.00001 0.00000 -0.00011 -0.00011 1.92253 A2 1.95666 0.00003 -0.00002 -0.00003 -0.00005 1.95661 A3 1.95453 0.00000 0.00004 0.00013 0.00016 1.95470 A4 1.87375 -0.00001 0.00001 -0.00005 -0.00003 1.87371 A5 1.87479 0.00000 -0.00002 -0.00001 -0.00004 1.87475 A6 1.87765 0.00000 -0.00001 0.00007 0.00006 1.87771 A7 2.03796 0.00005 0.00004 0.00030 0.00032 2.03829 A8 1.89192 -0.00034 -0.00100 0.00026 -0.00074 1.89119 A9 1.88097 0.00038 0.00095 0.00016 0.00111 1.88208 A10 1.90330 -0.00004 0.00003 -0.00076 -0.00073 1.90257 A11 1.90043 -0.00005 0.00000 0.00023 0.00023 1.90066 A12 1.83908 0.00000 -0.00001 -0.00024 -0.00024 1.83884 A13 2.03781 0.00003 0.00004 0.00010 0.00013 2.03795 A14 1.90361 -0.00004 0.00003 -0.00092 -0.00089 1.90272 A15 1.90039 -0.00007 0.00002 -0.00005 -0.00003 1.90035 A16 1.89204 -0.00034 -0.00100 0.00037 -0.00063 1.89141 A17 1.88102 0.00041 0.00094 0.00048 0.00142 1.88244 A18 1.83876 0.00001 -0.00002 0.00004 0.00003 1.83878 A19 1.92255 0.00002 -0.00002 0.00024 0.00022 1.92278 A20 1.95639 0.00001 -0.00001 -0.00020 -0.00021 1.95617 A21 1.95422 -0.00002 0.00004 -0.00005 -0.00001 1.95421 A22 1.87368 -0.00001 0.00001 0.00004 0.00005 1.87374 A23 1.87512 0.00000 -0.00003 0.00000 -0.00003 1.87510 A24 1.87809 0.00000 0.00000 -0.00003 -0.00002 1.87806 D1 3.13639 0.00019 0.00058 -0.00040 0.00018 3.13657 D2 -0.98996 -0.00011 -0.00019 -0.00098 -0.00117 -0.99113 D3 0.99232 -0.00009 -0.00020 -0.00105 -0.00125 0.99107 D4 -1.06143 0.00018 0.00058 -0.00055 0.00003 -1.06140 D5 1.09540 -0.00011 -0.00019 -0.00113 -0.00132 1.09409 D6 3.07769 -0.00009 -0.00020 -0.00120 -0.00140 3.07629 D7 1.05109 0.00019 0.00059 -0.00039 0.00019 1.05129 D8 -3.07526 -0.00010 -0.00018 -0.00097 -0.00115 -3.07641 D9 -1.09298 -0.00008 -0.00019 -0.00104 -0.00124 -1.09421 D10 -0.06284 -0.00091 0.00000 0.00000 0.00000 -0.06284 D11 -2.21414 -0.00045 0.00129 0.00020 0.00150 -2.21264 D12 2.07106 -0.00040 0.00129 0.00067 0.00196 2.07302 D13 -2.21382 -0.00046 0.00130 0.00006 0.00136 -2.21247 D14 1.91806 0.00001 0.00259 0.00025 0.00285 1.92091 D15 -0.07992 0.00005 0.00259 0.00072 0.00331 -0.07661 D16 2.07114 -0.00041 0.00129 0.00061 0.00190 2.07304 D17 -0.08016 0.00005 0.00258 0.00081 0.00340 -0.07677 D18 -2.07815 0.00010 0.00258 0.00128 0.00386 -2.07429 D19 3.13324 0.00018 0.00065 -0.00043 0.00022 3.13346 D20 -1.06490 0.00019 0.00064 -0.00034 0.00030 -1.06460 D21 1.04778 0.00018 0.00067 -0.00055 0.00011 1.04789 D22 -0.99271 -0.00012 -0.00012 -0.00129 -0.00140 -0.99411 D23 1.09235 -0.00012 -0.00013 -0.00120 -0.00132 1.09102 D24 -3.07817 -0.00012 -0.00010 -0.00141 -0.00151 -3.07968 D25 0.98929 -0.00008 -0.00015 -0.00082 -0.00097 0.98832 D26 3.07434 -0.00007 -0.00016 -0.00073 -0.00089 3.07345 D27 -1.09617 -0.00007 -0.00013 -0.00094 -0.00108 -1.09725 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003043 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-5.744456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503087 -0.018906 1.016688 2 6 0 0.610597 0.013075 -0.039127 3 6 0 2.080475 -0.012663 0.487470 4 6 0 2.269786 0.018640 2.010230 5 1 0 3.336989 -0.011601 2.259106 6 1 0 1.855220 0.928885 2.458305 7 1 0 1.794105 -0.838074 2.500041 8 1 0 2.630658 0.831433 0.053211 9 1 0 2.579204 -0.912410 0.104748 10 1 0 0.461585 -0.830896 -0.724230 11 1 0 0.467906 0.912962 -0.651108 12 1 0 -1.485269 0.008217 0.530567 13 1 0 -0.465855 -0.927835 1.628055 14 1 0 -0.449505 0.839174 1.695750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534946 0.000000 3 C 2.637214 1.561572 0.000000 4 C 2.945736 2.636817 1.534802 0.000000 5 H 4.036066 3.565907 2.171986 1.096255 0.000000 6 H 2.922016 2.936829 2.195779 1.095985 1.766305 7 H 2.854551 2.927886 2.194027 1.095512 1.766804 8 H 3.386993 2.181486 1.097169 2.149601 2.464869 9 H 3.336240 2.180054 1.097612 2.143235 2.454986 10 H 2.149585 1.097204 2.181404 3.386528 4.223681 11 H 2.143070 1.097578 2.180256 3.336061 4.189964 12 H 1.096235 2.171918 3.566065 4.036081 5.122734 13 H 1.096042 2.196259 2.936370 2.919864 3.962238 14 H 1.095581 2.194551 2.930250 2.857747 3.921571 6 7 8 9 10 6 H 0.000000 7 H 1.768508 0.000000 8 H 2.528890 3.077995 0.000000 9 H 3.074696 2.521772 1.745363 0.000000 10 H 3.894557 3.488779 2.841237 2.275556 0.000000 11 H 3.404900 3.841181 2.276007 2.891518 1.745402 12 H 3.965182 3.917822 4.224501 4.189130 2.463507 13 H 3.086117 2.424013 3.894041 3.404862 2.530372 14 H 2.429258 2.914418 3.490759 3.843490 3.078233 11 12 13 14 11 H 0.000000 12 H 2.455568 0.000000 13 H 3.074903 1.766317 0.000000 14 H 2.520879 1.766620 1.768381 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9792586 5.1951182 3.9794806 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9226728546 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000026 0.000229 0.000180 Rot= 1.000000 -0.000013 -0.000004 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.449049969 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005898 -0.000918186 -0.000034784 2 6 0.000029204 0.001733220 0.000044811 3 6 -0.000036866 -0.001734053 0.000014533 4 6 0.000018932 0.000914209 -0.000018750 5 1 -0.000006661 -0.000002322 0.000007448 6 1 -0.000005424 -0.000002005 0.000005036 7 1 -0.000007462 -0.000003345 -0.000000050 8 1 0.000000839 0.000008399 0.000005328 9 1 0.000001895 0.000005727 0.000000317 10 1 0.000008992 0.000003559 -0.000005112 11 1 0.000007595 0.000004233 -0.000003066 12 1 0.000000511 -0.000001552 -0.000007554 13 1 -0.000002913 -0.000004912 -0.000007675 14 1 -0.000002742 -0.000002971 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734053 RMS 0.000428090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812856 RMS 0.000173908 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.93D-07 DEPred=-5.74D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.04D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00292 0.00344 0.01129 0.03496 0.04095 Eigenvalues --- 0.04242 0.04727 0.04820 0.04906 0.04952 Eigenvalues --- 0.07593 0.07899 0.10816 0.11363 0.12658 Eigenvalues --- 0.12784 0.13710 0.15482 0.15873 0.16599 Eigenvalues --- 0.21533 0.24735 0.28859 0.29154 0.32012 Eigenvalues --- 0.32843 0.33237 0.33307 0.33403 0.33527 Eigenvalues --- 0.33663 0.33905 0.34238 0.34475 0.35410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.26167962D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03081 -0.03081 Iteration 1 RMS(Cart)= 0.00013420 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90063 0.00001 0.00000 0.00002 0.00002 2.90065 R2 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R3 2.07122 0.00000 0.00000 0.00001 0.00001 2.07122 R4 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R5 2.95094 -0.00001 -0.00001 -0.00002 -0.00004 2.95090 R6 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 R7 2.07412 0.00000 0.00000 0.00000 0.00000 2.07413 R8 2.90036 0.00000 0.00000 0.00000 0.00000 2.90035 R9 2.07335 0.00000 0.00000 0.00001 0.00001 2.07336 R10 2.07419 0.00000 0.00000 -0.00001 -0.00001 2.07418 R11 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07161 R12 2.07111 0.00000 0.00000 0.00000 0.00000 2.07112 R13 2.07022 0.00000 0.00000 0.00000 0.00000 2.07022 A1 1.92253 0.00000 0.00000 0.00001 0.00000 1.92253 A2 1.95661 0.00000 0.00000 -0.00001 -0.00001 1.95660 A3 1.95470 0.00000 0.00001 0.00001 0.00002 1.95471 A4 1.87371 0.00000 0.00000 -0.00001 -0.00002 1.87370 A5 1.87475 0.00000 0.00000 0.00001 0.00001 1.87476 A6 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A7 2.03829 0.00000 0.00001 0.00000 0.00001 2.03830 A8 1.89119 -0.00031 -0.00002 0.00001 -0.00001 1.89118 A9 1.88208 0.00032 0.00003 0.00000 0.00004 1.88212 A10 1.90257 0.00001 -0.00002 0.00001 -0.00002 1.90255 A11 1.90066 -0.00001 0.00001 -0.00002 -0.00001 1.90065 A12 1.83884 0.00000 -0.00001 -0.00001 -0.00002 1.83882 A13 2.03795 -0.00001 0.00000 -0.00006 -0.00005 2.03789 A14 1.90272 0.00001 -0.00003 0.00002 -0.00001 1.90271 A15 1.90035 -0.00001 0.00000 0.00001 0.00001 1.90036 A16 1.89141 -0.00031 -0.00002 0.00003 0.00001 1.89142 A17 1.88244 0.00032 0.00004 0.00000 0.00004 1.88248 A18 1.83878 0.00000 0.00000 0.00001 0.00001 1.83879 A19 1.92278 0.00000 0.00001 0.00002 0.00002 1.92280 A20 1.95617 0.00000 -0.00001 -0.00002 -0.00002 1.95615 A21 1.95421 0.00000 0.00000 0.00000 0.00000 1.95421 A22 1.87374 0.00000 0.00000 0.00000 0.00000 1.87374 A23 1.87510 0.00000 0.00000 0.00001 0.00001 1.87511 A24 1.87806 0.00000 0.00000 -0.00001 -0.00001 1.87806 D1 3.13657 0.00016 0.00001 -0.00014 -0.00014 3.13643 D2 -0.99113 -0.00008 -0.00004 -0.00012 -0.00015 -0.99128 D3 0.99107 -0.00008 -0.00004 -0.00012 -0.00016 0.99091 D4 -1.06140 0.00016 0.00000 -0.00016 -0.00016 -1.06156 D5 1.09409 -0.00008 -0.00004 -0.00014 -0.00018 1.09391 D6 3.07629 -0.00008 -0.00004 -0.00014 -0.00018 3.07611 D7 1.05129 0.00016 0.00001 -0.00016 -0.00015 1.05113 D8 -3.07641 -0.00008 -0.00004 -0.00014 -0.00017 -3.07659 D9 -1.09421 -0.00008 -0.00004 -0.00014 -0.00018 -1.09439 D10 -0.06284 -0.00081 0.00000 0.00000 0.00000 -0.06283 D11 -2.21264 -0.00040 0.00005 -0.00001 0.00004 -2.21260 D12 2.07302 -0.00040 0.00006 -0.00003 0.00003 2.07305 D13 -2.21247 -0.00040 0.00004 -0.00003 0.00001 -2.21245 D14 1.92091 0.00001 0.00009 -0.00004 0.00005 1.92096 D15 -0.07661 0.00001 0.00010 -0.00006 0.00004 -0.07657 D16 2.07304 -0.00040 0.00006 -0.00001 0.00005 2.07309 D17 -0.07677 0.00001 0.00010 -0.00002 0.00009 -0.07668 D18 -2.07429 0.00001 0.00012 -0.00004 0.00008 -2.07421 D19 3.13346 0.00016 0.00001 -0.00028 -0.00027 3.13319 D20 -1.06460 0.00016 0.00001 -0.00028 -0.00027 -1.06487 D21 1.04789 0.00016 0.00000 -0.00030 -0.00030 1.04759 D22 -0.99411 -0.00008 -0.00004 -0.00027 -0.00032 -0.99443 D23 1.09102 -0.00008 -0.00004 -0.00028 -0.00032 1.09071 D24 -3.07968 -0.00009 -0.00005 -0.00030 -0.00034 -3.08002 D25 0.98832 -0.00008 -0.00003 -0.00025 -0.00028 0.98804 D26 3.07345 -0.00008 -0.00003 -0.00025 -0.00028 3.07317 D27 -1.09725 -0.00008 -0.00003 -0.00027 -0.00031 -1.09756 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-9.880206D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.096 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5616 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0972 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.096 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1528 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1054 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9959 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3558 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4154 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5849 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7851 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.3569 -DE/DX = -0.0003 ! ! A9 A(1,2,11) 107.8355 -DE/DX = 0.0003 ! ! A10 A(3,2,10) 109.0093 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.8996 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.3578 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7657 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0177 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.8821 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.3699 -DE/DX = -0.0003 ! ! A17 A(4,3,9) 107.8559 -DE/DX = 0.0003 ! ! A18 A(8,3,9) 105.3546 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.167 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0805 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9682 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3573 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4351 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6051 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.7121 -DE/DX = 0.0002 ! ! D2 D(12,1,2,10) -56.7876 -DE/DX = -0.0001 ! ! D3 D(12,1,2,11) 56.7842 -DE/DX = -0.0001 ! ! D4 D(13,1,2,3) -60.8137 -DE/DX = 0.0002 ! ! D5 D(13,1,2,10) 62.6865 -DE/DX = -0.0001 ! ! D6 D(13,1,2,11) 176.2583 -DE/DX = -0.0001 ! ! D7 D(14,1,2,3) 60.2342 -DE/DX = 0.0002 ! ! D8 D(14,1,2,10) -176.2655 -DE/DX = -0.0001 ! ! D9 D(14,1,2,11) -62.6937 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -3.6002 -DE/DX = -0.0008 ! ! D11 D(1,2,3,8) -126.7749 -DE/DX = -0.0004 ! ! D12 D(1,2,3,9) 118.7753 -DE/DX = -0.0004 ! ! D13 D(10,2,3,4) -126.7651 -DE/DX = -0.0004 ! ! D14 D(10,2,3,8) 110.0602 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -4.3896 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 118.7764 -DE/DX = -0.0004 ! ! D17 D(11,2,3,8) -4.3984 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -118.8482 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5338 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -60.9968 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 60.0396 -DE/DX = 0.0002 ! ! D22 D(8,3,4,5) -56.9583 -DE/DX = -0.0001 ! ! D23 D(8,3,4,6) 62.5111 -DE/DX = -0.0001 ! ! D24 D(8,3,4,7) -176.4525 -DE/DX = -0.0001 ! ! D25 D(9,3,4,5) 56.6263 -DE/DX = -0.0001 ! ! D26 D(9,3,4,6) 176.0957 -DE/DX = -0.0001 ! ! D27 D(9,3,4,7) -62.8679 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825126 RMS(Int)= 0.00637396 Iteration 2 RMS(Cart)= 0.00004477 RMS(Int)= 0.00637389 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637389 Iteration 1 RMS(Cart)= 0.00543320 RMS(Int)= 0.00419751 Iteration 2 RMS(Cart)= 0.00357809 RMS(Int)= 0.00464546 Iteration 3 RMS(Cart)= 0.00235645 RMS(Int)= 0.00534008 Iteration 4 RMS(Cart)= 0.00155195 RMS(Int)= 0.00591284 Iteration 5 RMS(Cart)= 0.00102213 RMS(Int)= 0.00632621 Iteration 6 RMS(Cart)= 0.00067320 RMS(Int)= 0.00661107 Iteration 7 RMS(Cart)= 0.00044339 RMS(Int)= 0.00680343 Iteration 8 RMS(Cart)= 0.00029203 RMS(Int)= 0.00693201 Iteration 9 RMS(Cart)= 0.00019235 RMS(Int)= 0.00701747 Iteration 10 RMS(Cart)= 0.00012669 RMS(Int)= 0.00707407 Iteration 11 RMS(Cart)= 0.00008344 RMS(Int)= 0.00711149 Iteration 12 RMS(Cart)= 0.00005496 RMS(Int)= 0.00713619 Iteration 13 RMS(Cart)= 0.00003620 RMS(Int)= 0.00715249 Iteration 14 RMS(Cart)= 0.00002384 RMS(Int)= 0.00716323 Iteration 15 RMS(Cart)= 0.00001570 RMS(Int)= 0.00717031 Iteration 16 RMS(Cart)= 0.00001034 RMS(Int)= 0.00717498 Iteration 17 RMS(Cart)= 0.00000681 RMS(Int)= 0.00717805 Iteration 18 RMS(Cart)= 0.00000449 RMS(Int)= 0.00718007 Iteration 19 RMS(Cart)= 0.00000296 RMS(Int)= 0.00718141 Iteration 20 RMS(Cart)= 0.00000195 RMS(Int)= 0.00718229 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718287 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.00718325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502302 -0.004352 1.017292 2 6 0 0.610724 -0.002019 -0.039749 3 6 0 2.080808 0.002448 0.486896 4 6 0 2.268808 0.004074 2.010164 5 1 0 3.336234 -0.014308 2.259248 6 1 0 1.839374 0.897724 2.477328 7 1 0 1.806720 -0.870534 2.481077 8 1 0 2.614846 0.853685 0.046415 9 1 0 2.596341 -0.890569 0.110698 10 1 0 0.478126 -0.853106 -0.719427 11 1 0 0.450911 0.891137 -0.657364 12 1 0 -1.484777 0.010761 0.531227 13 1 0 -0.465659 -0.896586 1.652875 14 1 0 -0.447344 0.871646 1.673025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534981 0.000000 3 C 2.637011 1.561578 0.000000 4 C 2.943623 2.636555 1.534826 0.000000 5 H 4.034466 3.565662 2.172005 1.096257 0.000000 6 H 2.903256 2.941903 2.195821 1.096023 1.766339 7 H 2.867843 2.922207 2.194079 1.095548 1.766846 8 H 3.375714 2.180862 1.097189 2.167461 2.484037 9 H 3.347967 2.180558 1.097624 2.125002 2.435476 10 H 2.167444 1.097221 2.180775 3.375199 4.212466 11 H 2.124851 1.097596 2.180749 3.347736 4.201374 12 H 1.096241 2.171935 3.565871 4.034439 5.121409 13 H 1.096080 2.196321 2.941473 2.901061 3.949746 14 H 1.095618 2.194628 2.924715 2.871206 3.929889 6 7 8 9 10 6 H 0.000000 7 H 1.768564 0.000000 8 H 2.551986 3.090886 0.000000 9 H 3.061361 2.498520 1.745536 0.000000 10 H 3.890713 3.465356 2.839933 2.275378 0.000000 11 H 3.428436 3.845975 2.275813 2.892623 1.745559 12 H 3.952720 3.925882 4.213368 4.200567 2.482617 13 H 3.035201 2.418740 3.890202 3.428438 2.553515 14 H 2.424182 2.961240 3.467447 3.848413 3.091131 11 12 13 14 11 H 0.000000 12 H 2.436124 0.000000 13 H 3.061578 1.766345 0.000000 14 H 2.497590 1.766662 1.768441 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9721152 5.2004806 3.9808632 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9343627812 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.24D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000071 0.003845 -0.000175 Rot= 1.000000 -0.000257 -0.000002 0.000712 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448716171 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100689 -0.003742540 -0.000016727 2 6 0.000008950 0.005307321 0.000091646 3 6 -0.000057881 -0.005312966 0.000063874 4 6 0.000079520 0.003729129 0.000074028 5 1 -0.000009515 0.000014326 0.000013392 6 1 0.000084702 -0.000084974 0.000437224 7 1 -0.000040949 -0.000028236 -0.000439905 8 1 0.000340590 0.000394683 0.001995046 9 1 -0.000270182 0.000335239 -0.002066078 10 1 -0.001523678 -0.000381243 0.001321523 11 1 0.001536032 -0.000322247 -0.001428324 12 1 0.000000032 -0.000018586 -0.000000366 13 1 -0.000353996 0.000082880 0.000261241 14 1 0.000307064 0.000027215 -0.000306577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312966 RMS 0.001562667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814876 RMS 0.000840128 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00344 0.01128 0.03492 0.04089 Eigenvalues --- 0.04245 0.04727 0.04820 0.04906 0.04952 Eigenvalues --- 0.07584 0.07896 0.10816 0.11363 0.12658 Eigenvalues --- 0.12784 0.13702 0.15483 0.15877 0.16594 Eigenvalues --- 0.21514 0.24745 0.28867 0.29157 0.31998 Eigenvalues --- 0.32842 0.33235 0.33309 0.33403 0.33528 Eigenvalues --- 0.33663 0.33904 0.34230 0.34473 0.35406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97732134D-04 EMin= 2.92047014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01882801 RMS(Int)= 0.00032408 Iteration 2 RMS(Cart)= 0.00037207 RMS(Int)= 0.00009572 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009572 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90069 0.00008 0.00000 0.00032 0.00032 2.90102 R2 2.07160 0.00000 0.00000 0.00001 0.00001 2.07161 R3 2.07129 0.00007 0.00000 -0.00043 -0.00043 2.07086 R4 2.07042 -0.00014 0.00000 0.00033 0.00033 2.07074 R5 2.95095 0.00014 0.00000 0.00050 0.00050 2.95145 R6 2.07345 -0.00034 0.00000 0.00025 0.00025 2.07370 R7 2.07416 0.00032 0.00000 -0.00038 -0.00038 2.07377 R8 2.90040 0.00009 0.00000 0.00002 0.00002 2.90042 R9 2.07339 -0.00033 0.00000 0.00034 0.00034 2.07372 R10 2.07421 0.00031 0.00000 -0.00055 -0.00055 2.07366 R11 2.07163 0.00000 0.00000 -0.00009 -0.00009 2.07153 R12 2.07118 0.00008 0.00000 -0.00045 -0.00045 2.07074 R13 2.07029 -0.00015 0.00000 0.00028 0.00028 2.07056 A1 1.92250 0.00000 0.00000 0.00003 0.00003 1.92254 A2 1.95661 0.00078 0.00000 -0.00073 -0.00073 1.95588 A3 1.95472 -0.00074 0.00000 0.00103 0.00103 1.95575 A4 1.87370 -0.00026 0.00000 0.00021 0.00021 1.87391 A5 1.87476 0.00023 0.00000 -0.00050 -0.00050 1.87427 A6 1.87771 -0.00001 0.00000 -0.00007 -0.00007 1.87764 A7 2.03799 0.00024 0.00000 0.00070 0.00050 2.03849 A8 1.91534 -0.00230 0.00000 -0.02798 -0.02794 1.88740 A9 1.85788 0.00216 0.00000 0.02762 0.02763 1.88551 A10 1.90170 0.00114 0.00000 0.00078 0.00057 1.90227 A11 1.90130 -0.00123 0.00000 0.00009 -0.00013 1.90117 A12 1.83904 -0.00002 0.00000 -0.00050 -0.00027 1.83877 A13 2.03759 0.00023 0.00000 -0.00022 -0.00041 2.03718 A14 1.90185 0.00113 0.00000 0.00086 0.00063 1.90248 A15 1.90101 -0.00122 0.00000 0.00069 0.00049 1.90150 A16 1.91559 -0.00229 0.00000 -0.02769 -0.02766 1.88792 A17 1.85823 0.00215 0.00000 0.02745 0.02747 1.88570 A18 1.83901 -0.00002 0.00000 -0.00026 -0.00004 1.83897 A19 1.92277 0.00000 0.00000 0.00016 0.00016 1.92294 A20 1.95616 0.00078 0.00000 -0.00087 -0.00087 1.95529 A21 1.95422 -0.00074 0.00000 0.00082 0.00082 1.95504 A22 1.87374 -0.00025 0.00000 0.00045 0.00045 1.87419 A23 1.87511 0.00023 0.00000 -0.00053 -0.00053 1.87459 A24 1.87806 -0.00001 0.00000 -0.00004 -0.00004 1.87802 D1 3.12391 0.00004 0.00000 0.01497 0.01497 3.13888 D2 -0.98484 -0.00019 0.00000 -0.00747 -0.00734 -0.99218 D3 0.99698 -0.00020 0.00000 -0.00708 -0.00721 0.98977 D4 -1.07409 0.00022 0.00000 0.01478 0.01478 -1.05931 D5 1.10035 -0.00001 0.00000 -0.00767 -0.00753 1.09282 D6 3.08217 -0.00001 0.00000 -0.00727 -0.00740 3.07477 D7 1.03862 0.00023 0.00000 0.01491 0.01491 1.05352 D8 -3.07013 0.00000 0.00000 -0.00754 -0.00741 -3.07754 D9 -1.08831 0.00000 0.00000 -0.00714 -0.00728 -1.09559 D10 0.00000 -0.00281 0.00000 0.00000 0.00000 0.00000 D11 -2.18149 -0.00085 0.00000 0.03710 0.03712 -2.14437 D12 2.10402 -0.00077 0.00000 0.03658 0.03656 2.14058 D13 -2.18134 -0.00085 0.00000 0.03685 0.03688 -2.14446 D14 1.92036 0.00112 0.00000 0.07395 0.07400 1.99436 D15 -0.07731 0.00119 0.00000 0.07344 0.07344 -0.00387 D16 2.10406 -0.00077 0.00000 0.03698 0.03696 2.14102 D17 -0.07742 0.00119 0.00000 0.07407 0.07408 -0.00335 D18 -2.07510 0.00127 0.00000 0.07356 0.07352 -2.00158 D19 3.12067 0.00004 0.00000 0.01491 0.01490 3.13557 D20 -1.07739 0.00023 0.00000 0.01502 0.01501 -1.06238 D21 1.03508 0.00024 0.00000 0.01493 0.01492 1.05000 D22 -0.98798 -0.00020 0.00000 -0.00789 -0.00775 -0.99573 D23 1.09715 -0.00001 0.00000 -0.00778 -0.00764 1.08950 D24 -3.07357 0.00000 0.00000 -0.00787 -0.00773 -3.08130 D25 0.99410 -0.00020 0.00000 -0.00717 -0.00730 0.98681 D26 3.07923 -0.00001 0.00000 -0.00706 -0.00719 3.07204 D27 -1.09148 0.00000 0.00000 -0.00715 -0.00728 -1.09876 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.060098 0.001800 NO RMS Displacement 0.018821 0.001200 NO Predicted change in Energy=-2.568270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502666 0.003061 1.017436 2 6 0 0.610703 0.001897 -0.039493 3 6 0 2.081195 -0.001491 0.486806 4 6 0 2.269019 -0.003320 2.010107 5 1 0 3.336461 -0.011847 2.259434 6 1 0 1.830294 0.884393 2.479398 7 1 0 1.815922 -0.884014 2.478754 8 1 0 2.609066 0.869385 0.077976 9 1 0 2.603624 -0.876029 0.078896 10 1 0 0.462521 -0.868701 -0.690863 11 1 0 0.466075 0.876613 -0.686198 12 1 0 -1.485116 0.008241 0.531100 13 1 0 -0.460694 -0.883258 1.660525 14 1 0 -0.453595 0.885069 1.665828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535152 0.000000 3 C 2.637788 1.561841 0.000000 4 C 2.944091 2.636456 1.534838 0.000000 5 H 4.035056 3.565811 2.172098 1.096207 0.000000 6 H 2.890810 2.934453 2.195032 1.095787 1.766401 7 H 2.880661 2.928986 2.194784 1.095695 1.766584 8 H 3.363923 2.181693 1.097366 2.147179 2.462607 9 H 3.361948 2.180941 1.097333 2.145498 2.457358 10 H 2.147054 1.097353 2.181528 3.362672 4.206897 11 H 2.145675 1.097394 2.180738 3.360796 4.207758 12 H 1.096247 2.172114 3.566600 4.034988 5.122026 13 H 1.095850 2.195781 2.935359 2.889261 3.941629 14 H 1.095791 2.195641 2.932787 2.884508 3.939715 6 7 8 9 10 6 H 0.000000 7 H 1.768466 0.000000 8 H 2.524588 3.076886 0.000000 9 H 3.075636 2.525839 1.745422 0.000000 10 H 3.872299 3.446506 2.867004 2.275281 0.000000 11 H 3.447050 3.865077 2.275175 2.868142 1.745324 12 H 3.944040 3.935268 4.208232 4.207639 2.460796 13 H 3.007286 2.419190 3.872938 3.448428 2.526176 14 H 2.424468 2.990186 3.449842 3.868644 3.077169 11 12 13 14 11 H 0.000000 12 H 2.458258 0.000000 13 H 3.076225 1.766300 0.000000 14 H 2.525448 1.766485 1.768350 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9714368 5.1987011 3.9798584 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9225796776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.25D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= 0.000006 0.005559 0.000144 Rot= 0.999999 -0.000368 -0.000017 0.001033 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448973862 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018099 -0.000159250 -0.000045774 2 6 -0.000014330 0.000348135 -0.000004940 3 6 -0.000085123 -0.000316290 0.000119838 4 6 0.000032392 0.000176322 0.000017058 5 1 0.000029068 0.000003879 0.000011738 6 1 -0.000008121 -0.000023620 0.000009924 7 1 0.000028812 -0.000014535 -0.000002454 8 1 -0.000033861 -0.000000785 0.000045958 9 1 0.000010845 -0.000001803 -0.000086353 10 1 -0.000000330 -0.000020331 0.000050441 11 1 0.000010527 -0.000025219 -0.000049563 12 1 0.000014948 0.000007899 -0.000023763 13 1 0.000000543 0.000022730 -0.000013009 14 1 -0.000003471 0.000002868 -0.000029101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348135 RMS 0.000088028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245247 RMS 0.000051276 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-04 DEPred=-2.57D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.0363D+00 5.3891D-01 Trust test= 1.00D+00 RLast= 1.80D-01 DXMaxT set to 2.40D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00344 0.01123 0.03497 0.04096 Eigenvalues --- 0.04240 0.04726 0.04816 0.04906 0.04951 Eigenvalues --- 0.07595 0.07900 0.10828 0.11396 0.12658 Eigenvalues --- 0.12784 0.13710 0.15434 0.15892 0.16601 Eigenvalues --- 0.21540 0.24734 0.28864 0.29154 0.32007 Eigenvalues --- 0.32832 0.33238 0.33309 0.33403 0.33526 Eigenvalues --- 0.33663 0.33905 0.34237 0.34471 0.35391 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13089497D-06 EMin= 2.92223339D-03 Quartic linear search produced a step of 0.03756. Iteration 1 RMS(Cart)= 0.00219343 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90102 -0.00008 0.00001 -0.00031 -0.00030 2.90072 R2 2.07161 -0.00001 0.00000 0.00000 0.00000 2.07161 R3 2.07086 -0.00002 -0.00002 -0.00009 -0.00011 2.07075 R4 2.07074 -0.00001 0.00001 0.00002 0.00003 2.07077 R5 2.95145 0.00001 0.00002 -0.00007 -0.00005 2.95140 R6 2.07370 -0.00001 0.00001 0.00001 0.00002 2.07372 R7 2.07377 0.00001 -0.00001 -0.00002 -0.00004 2.07373 R8 2.90042 0.00003 0.00000 -0.00002 -0.00002 2.90040 R9 2.07372 -0.00003 0.00001 -0.00002 0.00000 2.07372 R10 2.07366 0.00004 -0.00002 0.00006 0.00004 2.07369 R11 2.07153 0.00003 0.00000 0.00010 0.00010 2.07163 R12 2.07074 -0.00001 -0.00002 -0.00007 -0.00008 2.07065 R13 2.07056 -0.00001 0.00001 0.00006 0.00007 2.07063 A1 1.92254 -0.00003 0.00000 -0.00010 -0.00010 1.92244 A2 1.95588 0.00001 -0.00003 -0.00002 -0.00004 1.95584 A3 1.95575 -0.00002 0.00004 -0.00004 0.00000 1.95575 A4 1.87391 0.00001 0.00001 0.00018 0.00019 1.87410 A5 1.87427 0.00001 -0.00002 -0.00008 -0.00010 1.87417 A6 1.87764 0.00001 0.00000 0.00006 0.00006 1.87770 A7 2.03849 0.00010 0.00002 0.00022 0.00023 2.03873 A8 1.88740 -0.00008 -0.00105 0.00011 -0.00094 1.88646 A9 1.88551 0.00001 0.00104 -0.00015 0.00089 1.88640 A10 1.90227 -0.00004 0.00002 -0.00069 -0.00068 1.90159 A11 1.90117 -0.00002 0.00000 0.00052 0.00051 1.90168 A12 1.83877 0.00001 -0.00001 -0.00003 -0.00003 1.83874 A13 2.03718 0.00025 -0.00002 0.00100 0.00098 2.03816 A14 1.90248 -0.00009 0.00002 -0.00088 -0.00086 1.90162 A15 1.90150 -0.00009 0.00002 -0.00005 -0.00005 1.90146 A16 1.88792 -0.00012 -0.00104 -0.00009 -0.00112 1.88680 A17 1.88570 0.00001 0.00103 0.00006 0.00109 1.88679 A18 1.83897 0.00003 0.00000 -0.00015 -0.00014 1.83883 A19 1.92294 -0.00001 0.00001 -0.00018 -0.00017 1.92277 A20 1.95529 0.00002 -0.00003 0.00005 0.00002 1.95531 A21 1.95504 0.00000 0.00003 0.00015 0.00018 1.95522 A22 1.87419 0.00000 0.00002 0.00007 0.00009 1.87428 A23 1.87459 -0.00001 -0.00002 -0.00017 -0.00019 1.87440 A24 1.87802 0.00000 0.00000 0.00006 0.00006 1.87808 D1 3.13888 0.00003 0.00056 0.00149 0.00206 3.14094 D2 -0.99218 -0.00001 -0.00028 0.00082 0.00054 -0.99163 D3 0.98977 -0.00003 -0.00027 0.00076 0.00049 0.99026 D4 -1.05931 0.00004 0.00056 0.00164 0.00220 -1.05711 D5 1.09282 -0.00001 -0.00028 0.00097 0.00069 1.09351 D6 3.07477 -0.00002 -0.00028 0.00091 0.00063 3.07540 D7 1.05352 0.00005 0.00056 0.00169 0.00225 1.05577 D8 -3.07754 0.00000 -0.00028 0.00101 0.00074 -3.07680 D9 -1.09559 -0.00001 -0.00027 0.00096 0.00068 -1.09491 D10 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00000 D11 -2.14437 -0.00006 0.00139 0.00010 0.00149 -2.14287 D12 2.14058 0.00000 0.00137 0.00077 0.00215 2.14273 D13 -2.14446 -0.00005 0.00139 0.00026 0.00165 -2.14281 D14 1.99436 0.00001 0.00278 0.00036 0.00314 1.99750 D15 -0.00387 0.00006 0.00276 0.00104 0.00380 -0.00008 D16 2.14102 -0.00003 0.00139 0.00039 0.00178 2.14280 D17 -0.00335 0.00002 0.00278 0.00049 0.00327 -0.00007 D18 -2.00158 0.00008 0.00276 0.00116 0.00392 -1.99766 D19 3.13557 0.00004 0.00056 0.00388 0.00444 3.14001 D20 -1.06238 0.00004 0.00056 0.00389 0.00445 -1.05793 D21 1.05000 0.00006 0.00056 0.00411 0.00468 1.05468 D22 -0.99573 0.00000 -0.00029 0.00337 0.00308 -0.99265 D23 1.08950 0.00000 -0.00029 0.00338 0.00309 1.09260 D24 -3.08130 0.00001 -0.00029 0.00360 0.00332 -3.07798 D25 0.98681 -0.00002 -0.00027 0.00318 0.00290 0.98971 D26 3.07204 -0.00002 -0.00027 0.00319 0.00291 3.07496 D27 -1.09876 0.00000 -0.00027 0.00342 0.00314 -1.09562 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008702 0.001800 NO RMS Displacement 0.002194 0.001200 NO Predicted change in Energy=-9.027046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503257 0.004191 1.016964 2 6 0 0.610499 0.002321 -0.039325 3 6 0 2.080836 -0.002172 0.487323 4 6 0 2.269779 -0.004280 2.010475 5 1 0 3.337521 -0.009027 2.258848 6 1 0 1.828142 0.881461 2.480657 7 1 0 1.820527 -0.887021 2.479058 8 1 0 2.608212 0.869459 0.079470 9 1 0 2.603338 -0.875874 0.077667 10 1 0 0.462069 -0.869256 -0.689349 11 1 0 0.466652 0.876035 -0.687521 12 1 0 -1.485431 0.008007 0.530059 13 1 0 -0.460851 -0.881095 1.661350 14 1 0 -0.455225 0.887250 1.664029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534992 0.000000 3 C 2.637820 1.561816 0.000000 4 C 2.945652 2.637221 1.534828 0.000000 5 H 4.036586 3.566284 2.172005 1.096259 0.000000 6 H 2.889190 2.933573 2.195004 1.095742 1.766463 7 H 2.886512 2.932123 2.194931 1.095732 1.766532 8 H 3.362859 2.181032 1.097365 2.146331 2.460349 9 H 3.362696 2.180899 1.097352 2.146319 2.459268 10 H 2.146222 1.097365 2.181009 3.362299 4.207147 11 H 2.146184 1.097373 2.181077 3.362352 4.207888 12 H 1.096247 2.171900 3.566537 4.036507 5.123462 13 H 1.095793 2.195566 2.934453 2.889123 3.942732 14 H 1.095807 2.195513 2.933822 2.887992 3.942340 6 7 8 9 10 6 H 0.000000 7 H 1.768499 0.000000 8 H 2.524748 3.076311 0.000000 9 H 3.076283 2.525786 1.745340 0.000000 10 H 3.870414 3.447394 2.867079 2.274509 0.000000 11 H 3.448339 3.868924 2.274774 2.867076 1.745298 12 H 3.943034 3.940689 4.207498 4.207604 2.459532 13 H 3.002891 2.423503 3.871166 3.449251 2.525413 14 H 2.425011 2.998559 3.449027 3.870395 3.076545 11 12 13 14 11 H 0.000000 12 H 2.458984 0.000000 13 H 3.076519 1.766377 0.000000 14 H 2.525821 1.766431 1.768356 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9770669 5.1948978 3.9782435 Standard basis: 6-31G(d) (6D, 7F) 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9141447486 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.25D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/113981/Gau-9540.chk" B after Tr= -0.000058 0.000715 0.000099 Rot= 1.000000 -0.000029 0.000015 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6191768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -158.448974827 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005004 0.000004940 -0.000009455 2 6 -0.000000129 0.000011787 -0.000005638 3 6 -0.000019541 -0.000000289 0.000008347 4 6 -0.000001384 -0.000000166 0.000010655 5 1 -0.000005312 0.000000002 0.000002533 6 1 -0.000011032 -0.000001377 0.000002212 7 1 0.000001755 0.000000041 0.000004792 8 1 0.000006894 -0.000006607 0.000001221 9 1 0.000013931 -0.000003356 0.000004387 10 1 0.000001514 -0.000000479 -0.000004532 11 1 0.000011954 0.000000617 -0.000000357 12 1 0.000006023 0.000000904 -0.000009220 13 1 0.000007494 -0.000004749 0.000001162 14 1 -0.000007162 -0.000001270 -0.000006107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019541 RMS 0.000006622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009267 RMS 0.000004037 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.65D-07 DEPred=-9.03D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.43D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 Eigenvalues --- 0.00265 0.00344 0.01138 0.03496 0.04088 Eigenvalues --- 0.04225 0.04721 0.04814 0.04908 0.04950 Eigenvalues --- 0.07613 0.07928 0.10887 0.11399 0.12658 Eigenvalues --- 0.12780 0.13677 0.15496 0.15913 0.16601 Eigenvalues --- 0.21490 0.24826 0.28848 0.29169 0.32079 Eigenvalues --- 0.32814 0.33251 0.33332 0.33421 0.33525 Eigenvalues --- 0.33669 0.33904 0.34258 0.34511 0.35416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07498 -0.07498 Iteration 1 RMS(Cart)= 0.00048729 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90072 0.00000 -0.00002 0.00001 -0.00001 2.90070 R2 2.07161 0.00000 0.00000 -0.00001 -0.00001 2.07159 R3 2.07075 0.00001 -0.00001 0.00003 0.00002 2.07077 R4 2.07077 0.00000 0.00000 -0.00001 0.00000 2.07077 R5 2.95140 0.00000 0.00000 -0.00002 -0.00003 2.95138 R6 2.07372 0.00000 0.00000 0.00001 0.00001 2.07373 R7 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R8 2.90040 0.00000 0.00000 0.00002 0.00001 2.90042 R9 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R10 2.07369 0.00001 0.00000 0.00003 0.00003 2.07372 R11 2.07163 0.00000 0.00001 -0.00001 0.00000 2.07162 R12 2.07065 0.00000 -0.00001 0.00001 0.00000 2.07065 R13 2.07063 0.00000 0.00001 -0.00001 0.00000 2.07063 A1 1.92244 0.00000 -0.00001 0.00002 0.00001 1.92244 A2 1.95584 -0.00001 0.00000 -0.00008 -0.00009 1.95576 A3 1.95575 0.00001 0.00000 0.00004 0.00004 1.95579 A4 1.87410 0.00001 0.00001 0.00005 0.00006 1.87416 A5 1.87417 0.00000 -0.00001 0.00000 -0.00001 1.87416 A6 1.87770 0.00000 0.00000 -0.00002 -0.00001 1.87769 A7 2.03873 -0.00001 0.00002 -0.00006 -0.00005 2.03868 A8 1.88646 0.00000 -0.00007 0.00004 -0.00003 1.88643 A9 1.88640 0.00001 0.00007 0.00004 0.00010 1.88650 A10 1.90159 0.00000 -0.00005 0.00007 0.00002 1.90161 A11 1.90168 0.00000 0.00004 -0.00008 -0.00005 1.90163 A12 1.83874 0.00000 0.00000 0.00001 0.00001 1.83875 A13 2.03816 0.00001 0.00007 -0.00002 0.00006 2.03822 A14 1.90162 0.00000 -0.00006 0.00004 -0.00003 1.90159 A15 1.90146 0.00001 0.00000 0.00009 0.00009 1.90154 A16 1.88680 0.00000 -0.00008 0.00005 -0.00003 1.88677 A17 1.88679 -0.00001 0.00008 -0.00009 -0.00001 1.88678 A18 1.83883 0.00000 -0.00001 -0.00008 -0.00009 1.83874 A19 1.92277 -0.00001 -0.00001 -0.00006 -0.00007 1.92270 A20 1.95531 0.00000 0.00000 0.00000 0.00000 1.95531 A21 1.95522 0.00001 0.00001 0.00004 0.00005 1.95527 A22 1.87428 0.00001 0.00001 0.00004 0.00004 1.87432 A23 1.87440 0.00000 -0.00001 -0.00001 -0.00003 1.87437 A24 1.87808 0.00000 0.00000 0.00000 0.00000 1.87808 D1 3.14094 0.00000 0.00015 0.00063 0.00079 -3.14146 D2 -0.99163 0.00000 0.00004 0.00071 0.00075 -0.99088 D3 0.99026 0.00000 0.00004 0.00076 0.00080 0.99106 D4 -1.05711 0.00000 0.00016 0.00065 0.00081 -1.05629 D5 1.09351 0.00000 0.00005 0.00073 0.00078 1.09429 D6 3.07540 0.00000 0.00005 0.00078 0.00083 3.07623 D7 1.05577 0.00000 0.00017 0.00060 0.00077 1.05654 D8 -3.07680 0.00000 0.00006 0.00068 0.00073 -3.07607 D9 -1.09491 0.00000 0.00005 0.00073 0.00078 -1.09413 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.14287 0.00000 0.00011 -0.00009 0.00002 -2.14285 D12 2.14273 0.00000 0.00016 -0.00006 0.00010 2.14283 D13 -2.14281 0.00000 0.00012 -0.00006 0.00006 -2.14275 D14 1.99750 0.00000 0.00024 -0.00015 0.00009 1.99759 D15 -0.00008 0.00000 0.00028 -0.00012 0.00016 0.00008 D16 2.14280 0.00000 0.00013 -0.00007 0.00007 2.14286 D17 -0.00007 0.00000 0.00025 -0.00016 0.00009 0.00001 D18 -1.99766 0.00000 0.00029 -0.00013 0.00016 -1.99749 D19 3.14001 0.00000 0.00033 0.00064 0.00097 3.14099 D20 -1.05793 0.00000 0.00033 0.00064 0.00098 -1.05695 D21 1.05468 0.00001 0.00035 0.00067 0.00102 1.05570 D22 -0.99265 0.00000 0.00023 0.00072 0.00095 -0.99170 D23 1.09260 0.00000 0.00023 0.00072 0.00096 1.09355 D24 -3.07798 0.00001 0.00025 0.00075 0.00100 -3.07699 D25 0.98971 0.00000 0.00022 0.00061 0.00083 0.99054 D26 3.07496 0.00000 0.00022 0.00061 0.00083 3.07579 D27 -1.09562 0.00000 0.00024 0.00064 0.00087 -1.09475 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-2.182869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5618 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1475 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.0614 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.0564 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3779 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3818 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5842 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8104 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.0861 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.0827 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.9531 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.958 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.352 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.778 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9549 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9454 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.1055 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.1053 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.357 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1664 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.031 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0257 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3883 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3951 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6059 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -180.0374 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.8163 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 56.7378 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.5677 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.6535 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.2075 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.4912 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.2876 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.7336 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -122.7776 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.7694 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -122.774 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 114.4485 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -0.0045 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 122.7732 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -0.0043 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -114.4573 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9095 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.6147 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.4286 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -56.8746 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 62.6012 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -176.3555 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 56.7063 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 176.1821 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -62.7747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -158.44897-158.44905-158.44927-158.44962-158.45007 R1 1.53488 1.53480 1.53472 1.53457 1.53432 R2 1.09625 1.09625 1.09624 1.09622 1.09622 R3 1.09573 1.09551 1.09531 1.09517 1.09504 R4 1.09573 1.09599 1.09625 1.09650 1.09676 R5 1.56177 1.56157 1.56084 1.55968 1.55825 R6 1.09737 1.09761 1.09785 1.09817 1.09842 R7 1.09737 1.09716 1.09705 1.09699 1.09696 R8 1.53500 1.53496 1.53489 1.53479 1.53465 R9 1.09736 1.09759 1.09783 1.09813 1.09844 R10 1.09736 1.09720 1.09711 1.09701 1.09697 R11 1.09623 1.09623 1.09622 1.09621 1.09621 R12 1.09581 1.09557 1.09537 1.09520 1.09504 R13 1.09581 1.09605 1.09629 1.09653 1.09679 A1 110.16118 110.16911 110.18601 110.21697 110.24718 A2 112.02820 111.97050 111.90136 111.83616 111.77277 A3 112.02820 112.07630 112.11484 112.13471 112.13976 A4 107.39342 107.43396 107.47738 107.50786 107.53574 A5 107.39342 107.35797 107.33371 107.32349 107.32461 A6 107.60829 107.60526 107.60142 107.59740 107.59935 A7 116.78185 116.76152 116.71091 116.63347 116.52882 A8 108.10299 107.85848 107.65387 107.50105 107.38219 A9 108.10299 108.37295 108.63648 108.88751 109.11281 A10 108.95312 108.88279 108.81308 108.75643 108.71348 A11 108.95312 109.01396 109.06459 109.09114 109.09648 A12 105.35091 105.35684 105.37118 105.38582 105.43306 A13 116.80862 116.78631 116.72967 116.64208 116.53463 A14 108.95461 108.89771 108.83903 108.78928 108.75413 A15 108.95461 109.00739 109.04803 109.07789 109.07581 A16 108.08562 107.83612 107.63126 107.47210 107.36670 A17 108.08562 108.36012 108.63039 108.87948 109.10682 A18 105.35362 105.35646 105.36997 105.39499 105.42828 A19 110.14569 110.15200 110.16470 110.18698 110.22504 A20 112.05872 111.99718 111.92422 111.85671 111.78336 A21 112.05872 112.10284 112.13908 112.15548 112.15879 A22 107.38200 107.41627 107.45415 107.48862 107.51823 A23 107.38200 107.35543 107.33615 107.32644 107.32636 A24 107.58219 107.58655 107.59406 107.60080 107.60645 D1 180.00000-179.53052-179.19865-179.19527-179.34334 D2 -56.78566 -56.62304 -56.58382 -56.83078 -57.20104 D3 56.78566 56.96706 57.05027 56.86669 56.60191 D4 -60.52309 -60.03475 -59.68184 -59.66176 -59.79578 D5 62.69125 62.87273 62.93299 62.70273 62.34652 D6 176.26257 176.46283 176.56709 176.40020 176.14946 D7 60.52309 61.00061 61.32656 61.30896 61.13576 D8 -176.26257-176.09192-176.05861-176.32655-176.72194 D9 -62.69125 -62.50181 -62.42451 -62.62908 -62.91899 D10 0.00000 3.59994 7.19985 10.79982 14.40007 D11 -122.77312-118.77676-114.81552-110.90182-107.05822 D12 122.77312 126.76835 130.72332 134.61811 138.44221 D13 -122.77552-118.77649-114.81119-110.90779-107.04237 D14 114.45136 118.84681 123.17345 127.39056 131.49934 D15 -0.00240 4.39193 8.71229 12.91050 16.99977 D16 122.77552 126.77265 130.73128 134.63353 138.46319 D17 0.00240 4.39595 8.71591 12.93188 17.00490 D18 -114.45136-110.05894-105.74525-101.54818 -97.49467 D19 180.00000-179.68527-179.46004-179.46395-179.61725 D20 -60.52805 -60.20592 -59.97189 -59.96135 -60.09962 D21 60.52805 60.84331 61.06066 61.04326 60.86217 D22 -56.77857 -56.75852 -56.81594 -57.07329 -57.42990 D23 62.69338 62.72083 62.67221 62.42931 62.08774 D24 -176.25052-176.22995-176.29524-176.56608-176.95048 D25 56.77857 56.81354 56.80226 56.61610 56.35651 D26 176.25052 176.29288 176.29041 176.11869 175.87414 D27 -62.69338 -62.65789 -62.67704 -62.87669 -63.16408 6 7 8 9 10 Eigenvalues -- -158.45061-158.45122-158.45186-158.45253-158.45320 R1 1.53418 1.53397 1.53384 1.53358 1.53354 R2 1.09620 1.09618 1.09618 1.09617 1.09613 R3 1.09498 1.09493 1.09489 1.09488 1.09489 R4 1.09694 1.09718 1.09737 1.09751 1.09763 R5 1.55636 1.55453 1.55233 1.55035 1.54806 R6 1.09868 1.09898 1.09926 1.09949 1.09968 R7 1.09703 1.09704 1.09715 1.09725 1.09740 R8 1.53452 1.53426 1.53405 1.53387 1.53365 R9 1.09874 1.09902 1.09928 1.09951 1.09969 R10 1.09698 1.09699 1.09709 1.09721 1.09737 R11 1.09618 1.09617 1.09615 1.09612 1.09612 R12 1.09492 1.09486 1.09482 1.09481 1.09485 R13 1.09699 1.09720 1.09738 1.09751 1.09764 A1 110.27759 110.33840 110.38672 110.46304 110.51348 A2 111.73557 111.68621 111.65823 111.63637 111.63528 A3 112.12477 112.10401 112.06007 111.98934 111.91207 A4 107.55408 107.55693 107.56017 107.55598 107.55493 A5 107.32997 107.33917 107.35976 107.38077 107.40823 A6 107.59968 107.59857 107.60079 107.60240 107.60654 A7 116.41776 116.27085 116.12301 115.94220 115.78170 A8 107.29560 107.31183 107.33451 107.42613 107.52821 A9 109.30151 109.48264 109.59863 109.70000 109.74584 A10 108.68621 108.66358 108.67247 108.68064 108.69303 A11 109.10994 109.04727 109.01855 108.96467 108.93315 A12 105.46596 105.51920 105.56592 105.62226 105.67437 A13 116.39630 116.25127 116.08378 115.91732 115.75615 A14 108.72467 108.70078 108.69275 108.68056 108.68299 A15 109.07090 109.05253 109.02309 108.98568 108.94610 A16 107.32061 107.30043 107.33917 107.41991 107.53427 A17 109.29897 109.47318 109.60712 109.70976 109.76273 A18 105.46954 105.51921 105.57127 105.62432 105.67577 A19 110.28005 110.33016 110.39698 110.45604 110.53181 A20 111.71839 111.66894 111.63232 111.61642 111.61668 A21 112.13595 112.10115 112.04303 111.97510 111.90477 A22 107.54515 107.56619 107.57596 107.58090 107.57019 A23 107.33386 107.34914 107.36747 107.39093 107.40711 A24 107.60835 107.60962 107.61248 107.61149 107.60089 D1 -179.66116 179.81047 179.22412 178.58444 178.02098 D2 -57.69787 -58.34234 -58.99898 -59.67891 -60.25574 D3 56.19209 55.70857 55.17679 54.66300 54.22563 D4 -60.09441 -60.61074 -61.17901 -61.78727 -62.31900 D5 61.86888 61.23645 60.59789 59.94939 59.40427 D6 175.75883 175.28736 174.77366 174.29130 173.88564 D7 60.80040 60.23287 59.61664 58.94530 58.36398 D8 -177.23631-177.91995-178.60646-179.31804-179.91274 D9 -63.34635 -63.86903 -64.43069 -64.97614 -65.43138 D10 17.99996 21.60016 25.20005 28.80014 32.40002 D11 -103.27734 -99.53099 -95.85984 -92.24135 -88.68207 D12 142.19262 145.90270 149.53214 153.11420 156.63230 D13 -103.22914 -99.53049 -95.86506 -92.26665 -88.69940 D14 135.49356 139.33836 143.07505 146.69186 150.21851 D15 20.96352 24.77205 28.46703 32.04742 35.53288 D16 142.24492 145.92586 149.54648 153.10243 156.61814 D17 20.96762 24.79471 28.48659 32.06094 35.53605 D18 -93.56242 -89.77160 -86.12143 -82.58350 -79.14957 D19 -179.90825 179.69707 179.19852 178.66155 178.12563 D20 -60.36227 -60.72924 -61.19481 -61.69650 -62.19507 D21 60.53942 60.11432 59.58556 59.02370 58.46247 D22 -57.88977 -58.42931 -59.02094 -59.62331 -60.17660 D23 61.65621 61.14438 60.58573 60.01863 59.50269 D24 -177.44210-178.01205-178.63390-179.26116-179.83977 D25 56.01615 55.61088 55.16784 54.72264 54.31831 D26 175.56212 175.18457 174.77451 174.36459 173.99760 D27 -63.53618 -63.97186 -64.44511 -64.91521 -65.34485 11 12 13 14 15 Eigenvalues -- -158.45385-158.45446-158.45503-158.45553-158.45594 R1 1.53338 1.53332 1.53335 1.53324 1.53333 R2 1.09615 1.09611 1.09609 1.09609 1.09608 R3 1.09490 1.09494 1.09497 1.09508 1.09518 R4 1.09775 1.09779 1.09785 1.09784 1.09782 R5 1.54620 1.54416 1.54243 1.54093 1.53969 R6 1.09983 1.09993 1.09999 1.10005 1.10003 R7 1.09753 1.09769 1.09782 1.09799 1.09811 R8 1.53349 1.53334 1.53321 1.53313 1.53309 R9 1.09987 1.09995 1.10003 1.10006 1.10004 R10 1.09749 1.09768 1.09785 1.09801 1.09816 R11 1.09609 1.09609 1.09609 1.09607 1.09606 R12 1.09486 1.09494 1.09499 1.09511 1.09521 R13 1.09780 1.09783 1.09789 1.09786 1.09784 A1 110.60058 110.66512 110.73738 110.80848 110.86491 A2 111.65246 111.66240 111.68756 111.73125 111.77038 A3 111.80028 111.70535 111.59325 111.50297 111.40719 A4 107.53794 107.52527 107.51194 107.47892 107.45678 A5 107.43060 107.46205 107.49248 107.51227 107.53221 A6 107.61006 107.61380 107.61309 107.60069 107.60349 A7 115.58251 115.41264 115.22505 115.07892 114.93971 A8 107.70856 107.87211 108.08045 108.29898 108.52200 A9 109.79154 109.75842 109.70453 109.62182 109.50293 A10 108.71342 108.74374 108.78136 108.82703 108.87340 A11 108.84289 108.82198 108.77451 108.71791 108.67271 A12 105.74415 105.79530 105.86238 105.90103 105.95181 A13 115.59371 115.42766 115.25056 115.10413 114.95982 A14 108.70526 108.71788 108.74727 108.78586 108.84175 A15 108.87724 108.84508 108.80132 108.75039 108.69318 A16 107.70485 107.86688 108.06783 108.27893 108.51135 A17 109.76450 109.75339 109.70382 109.62170 109.50812 A18 105.73525 105.79100 105.85392 105.90211 105.94593 A19 110.57523 110.65694 110.72818 110.79181 110.85185 A20 111.63384 111.66557 111.68805 111.72226 111.76197 A21 111.82567 111.73101 111.63147 111.53262 111.42979 A22 107.55646 107.53027 107.51196 107.48985 107.46705 A23 107.43279 107.45229 107.47580 107.50490 107.52824 A24 107.60913 107.59655 107.59818 107.59282 107.59595 D1 177.46130 176.79420 176.23968 175.86778 175.70057 D2 -60.78522 -61.40306 -61.87756 -62.12390 -62.15695 D3 53.89946 53.41388 53.10435 52.97980 53.06596 D4 -62.83041 -63.46356 -63.96955 -64.30609 -64.43695 D5 58.92306 58.33919 57.91321 57.70223 57.70552 D6 173.60775 173.15612 172.89511 172.80593 172.92844 D7 57.79100 57.10340 56.53602 56.15117 55.98447 D8 179.54448 178.90615 178.41877 178.15949 178.12694 D9 -65.77084 -66.27692 -66.59932 -66.73681 -66.65015 D10 36.00003 39.59999 43.19989 46.79994 50.39987 D11 -85.21021 -81.71715 -78.27973 -74.88307 -71.52859 D12 160.05847 163.49595 166.86657 170.21279 173.51621 D13 -85.21360 -81.73338 -78.30457 -74.92311 -71.55262 D14 153.57615 156.94948 160.21581 163.39388 166.51891 D15 38.84483 42.16258 45.36211 48.48974 51.56371 D16 160.05843 163.47313 166.82784 170.16945 173.47931 D17 38.84818 42.15600 45.34822 48.48643 51.55084 D18 -75.88314 -72.63090 -69.50548 -66.41770 -63.40435 D19 177.59916 177.00193 176.56247 176.29065 176.02672 D20 -62.69847 -63.25291 -63.65262 -63.88667 -64.11226 D21 57.92643 57.31202 56.86076 56.57490 56.30939 D22 -60.65323 -61.22269 -61.59126 -61.75247 -61.86620 D23 59.04914 58.52246 58.19365 58.07021 57.99481 D24 179.67404 179.08740 178.70703 178.53178 178.41646 D25 54.00495 53.58368 53.37334 53.34145 53.34665 D26 173.70732 173.32883 173.15825 173.16414 173.20767 D27 -65.66778 -66.10623 -66.32838 -66.37430 -66.37069 16 17 18 19 20 Eigenvalues -- -158.45627-158.45651-158.45666-158.45671-158.45669 R1 1.53330 1.53349 1.53334 1.53353 1.53354 R2 1.09608 1.09608 1.09612 1.09608 1.09615 R3 1.09532 1.09547 1.09568 1.09586 1.09607 R4 1.09780 1.09770 1.09765 1.09749 1.09736 R5 1.53872 1.53806 1.53765 1.53758 1.53779 R6 1.10001 1.09993 1.09984 1.09974 1.09959 R7 1.09826 1.09836 1.09847 1.09854 1.09853 R8 1.53309 1.53309 1.53311 1.53316 1.53324 R9 1.09998 1.09991 1.09981 1.09972 1.09960 R10 1.09828 1.09839 1.09847 1.09853 1.09856 R11 1.09607 1.09605 1.09608 1.09611 1.09606 R12 1.09531 1.09544 1.09557 1.09574 1.09594 R13 1.09779 1.09771 1.09763 1.09746 1.09738 A1 110.91719 110.95400 111.02816 111.06877 111.13175 A2 111.83052 111.87964 111.92670 111.94105 111.96366 A3 111.32441 111.23364 111.15264 111.06377 110.98703 A4 107.42616 107.40541 107.38149 107.38176 107.36736 A5 107.54358 107.56577 107.57035 107.60935 107.62121 A6 107.59139 107.59532 107.57208 107.56937 107.56271 A7 114.82937 114.71957 114.59495 114.46178 114.31517 A8 108.74420 108.95135 109.17315 109.35667 109.53684 A9 109.36180 109.20560 109.05477 108.90247 108.75220 A10 108.92070 108.97799 109.01902 109.09145 109.13765 A11 108.64181 108.62513 108.63044 108.66028 108.71885 A12 105.97577 106.00443 106.02109 106.02947 106.05187 A13 114.82954 114.70895 114.55511 114.43388 114.28019 A14 108.90394 108.96094 109.03348 109.08878 109.15361 A15 108.65229 108.62702 108.61539 108.64654 108.70011 A16 108.74028 108.96015 109.18387 109.37875 109.55685 A17 109.37024 109.22141 109.07575 108.91101 108.77393 A18 105.97737 106.00646 106.03362 106.04633 106.04979 A19 110.90687 110.95801 111.02331 111.06979 111.13608 A20 111.80966 111.84906 111.88031 111.90692 111.90797 A21 111.32834 111.22834 111.13484 111.05465 110.97807 A22 107.43896 107.42548 107.40724 107.39457 107.40976 A23 107.54924 107.57549 107.59466 107.62112 107.64439 A24 107.60198 107.59967 107.59583 107.58991 107.56163 D1 175.84037 176.13201 176.63987 177.20838 177.95482 D2 -61.86280 -61.41497 -60.77147 -60.06194 -59.22129 D3 53.43453 53.94529 54.64765 55.38371 56.26625 D4 -64.26011 -63.93667 -63.37665 -62.77018 -61.98336 D5 58.03672 58.51635 59.21201 59.95951 60.84052 D6 173.33405 173.87661 174.63113 175.40515 176.32806 D7 56.12984 56.42910 56.93555 57.48687 58.22757 D8 178.42667 178.88212 179.52421-179.78344-178.94855 D9 -66.27600 -65.75762 -65.05667 -64.33779 -63.46101 D10 53.99988 57.59986 61.19986 64.79984 68.39983 D11 -68.18377 -64.82978 -61.46917 -58.08044 -54.65391 D12 176.81261-179.88465-176.58864-173.26136-169.90279 D13 -68.20154 -64.83875 -61.47214 -58.07335 -54.64033 D14 169.61481 172.73161 175.85884 179.04637-177.69407 D15 54.61119 57.67673 60.73937 63.86545 67.05704 D16 176.79342-179.89929-176.57715-173.24313-169.89327 D17 54.60977 57.67107 60.75383 63.87659 67.05299 D18 -60.39386 -57.38381 -54.36564 -51.30433 -48.19590 D19 176.00077 176.19473 176.39189 177.04576 177.83821 D20 -64.10448 -63.86630 -63.62656 -62.93892 -62.08081 D21 56.28739 56.48040 56.67195 57.31479 58.08483 D22 -61.72709 -61.37521 -61.02047 -60.23094 -59.32663 D23 58.16765 58.56377 58.96109 59.78439 60.75434 D24 178.55952 178.91047 179.25959-179.96190-179.08002 D25 53.57456 54.00092 54.43100 55.25161 56.18141 D26 173.46931 173.93989 174.41256 175.26694 176.26239 D27 -66.13883 -65.71341 -65.28894 -64.47935 -63.57197 21 22 23 24 25 Eigenvalues -- -158.45658-158.45639-158.45614-158.45581-158.45544 R1 1.53360 1.53362 1.53360 1.53364 1.53358 R2 1.09611 1.09615 1.09619 1.09616 1.09626 R3 1.09627 1.09652 1.09675 1.09697 1.09715 R4 1.09727 1.09711 1.09700 1.09685 1.09676 R5 1.53820 1.53888 1.53976 1.54085 1.54204 R6 1.09949 1.09931 1.09913 1.09897 1.09882 R7 1.09854 1.09851 1.09846 1.09843 1.09834 R8 1.53331 1.53341 1.53347 1.53350 1.53356 R9 1.09943 1.09930 1.09912 1.09898 1.09883 R10 1.09856 1.09852 1.09848 1.09842 1.09836 R11 1.09616 1.09613 1.09616 1.09621 1.09619 R12 1.09617 1.09644 1.09668 1.09690 1.09712 R13 1.09721 1.09709 1.09698 1.09684 1.09678 A1 111.20246 111.27117 111.34241 111.39034 111.46205 A2 111.93103 111.89787 111.84652 111.79176 111.71455 A3 110.92222 110.86537 110.83686 110.79668 110.79541 A4 107.38960 107.39000 107.40462 107.42568 107.43520 A5 107.64712 107.67569 107.68426 107.72430 107.73320 A6 107.54336 107.53737 107.52343 107.51249 107.50120 A7 114.14632 113.97922 113.82713 113.72292 113.58216 A8 109.68594 109.82308 109.91903 109.99497 110.02873 A9 108.63975 108.52307 108.43475 108.34659 108.30345 A10 109.19982 109.25571 109.31969 109.37720 109.44155 A11 108.80170 108.90713 109.01312 109.11059 109.23051 A12 106.04901 106.04405 106.02656 105.99144 105.96470 A13 114.12845 113.97415 113.82603 113.72315 113.59788 A14 109.19955 109.26357 109.32274 109.38935 109.43685 A15 108.78522 108.88783 108.99732 109.09639 109.22470 A16 109.71921 109.83363 109.93967 109.98323 110.02938 A17 108.63621 108.53224 108.43167 108.35989 108.29969 A18 106.05512 106.04060 106.02214 105.99157 105.96124 A19 111.20079 111.26302 111.33401 111.38342 111.44156 A20 111.91584 111.87432 111.82778 111.76938 111.69652 A21 110.90716 110.86286 110.82464 110.81747 110.79562 A22 107.39621 107.41579 107.42591 107.43184 107.46258 A23 107.65500 107.68450 107.70027 107.71660 107.74480 A24 107.56292 107.53922 107.52805 107.52311 107.50296 D1 178.75650 179.67750-179.57726-178.99773-178.52976 D2 -58.34474 -57.36552 -56.57265 -55.93502 -55.45857 D3 57.15809 58.14082 58.91544 59.50282 59.94140 D4 -61.12675 -60.18041 -59.40245 -58.80045 -58.32383 D5 61.77201 62.77656 63.60217 64.26226 64.74735 D6 177.27484 178.28290 179.09025 179.70010-179.85268 D7 58.99284 59.87019 60.57646 61.10057 61.51052 D8 -178.10840-177.17283-176.41892-175.83672-175.41829 D9 -62.60558 -61.66649 -60.93084 -60.39888 -60.01832 D10 71.99987 75.59983 79.19983 82.79983 86.39985 D11 -51.19338 -47.68203 -44.16012 -40.59432 -37.00132 D12 -166.51977-163.08209-159.63083-156.12003-152.58849 D13 -51.16283 -47.66589 -44.13167 -40.60023 -36.99285 D14 -174.35608-170.94775-167.49162-163.99438-160.39402 D15 70.31754 73.65219 77.03767 80.47990 84.01880 D16 -166.49110-163.07638-159.61471-156.12698-152.59002 D17 70.31565 73.64176 77.02534 80.47888 84.00881 D18 -45.01073 -41.75830 -38.44536 -35.04684 -31.57836 D19 178.83168 179.68115-179.56476-179.09962-178.59255 D20 -61.05465 -60.16559 -59.38140 -58.91459 -58.37816 D21 59.06921 59.86980 60.58249 60.99906 61.44656 D22 -58.25724 -57.34719 -56.54120 -56.02977 -55.51569 D23 61.85643 62.80608 63.64216 64.15525 64.69870 D24 -178.01971-177.15853-176.39395-175.93110-175.47658 D25 57.26903 58.16590 58.95107 59.40934 59.87839 D26 177.38270 178.31917 179.13443 179.59436-179.90722 D27 -62.49344 -61.64545 -60.90168 -60.49199 -60.08250 26 27 28 29 30 Eigenvalues -- -158.45502-158.45460-158.45417-158.45377-158.45342 R1 1.53352 1.53358 1.53344 1.53340 1.53332 R2 1.09626 1.09622 1.09632 1.09632 1.09633 R3 1.09726 1.09738 1.09747 1.09748 1.09750 R4 1.09671 1.09666 1.09667 1.09668 1.09670 R5 1.54351 1.54494 1.54644 1.54785 1.54916 R6 1.09869 1.09860 1.09851 1.09844 1.09837 R7 1.09824 1.09816 1.09800 1.09792 1.09778 R8 1.53352 1.53350 1.53348 1.53345 1.53340 R9 1.09869 1.09855 1.09850 1.09845 1.09843 R10 1.09826 1.09817 1.09804 1.09791 1.09780 R11 1.09624 1.09629 1.09628 1.09632 1.09636 R12 1.09726 1.09739 1.09743 1.09748 1.09748 R13 1.09672 1.09666 1.09667 1.09667 1.09669 A1 111.49426 111.53181 111.55877 111.57086 111.58490 A2 111.64387 111.56400 111.50320 111.42419 111.34885 A3 110.79971 110.79334 110.83292 110.85849 110.90940 A4 107.46629 107.50752 107.52073 107.56448 107.58624 A5 107.74300 107.76309 107.75751 107.75469 107.75933 A6 107.49651 107.48668 107.47278 107.47559 107.46002 A7 113.53033 113.46396 113.42985 113.42231 113.43198 A8 110.00392 109.96898 109.87296 109.76221 109.61002 A9 108.27570 108.27519 108.30972 108.37187 108.45737 A10 109.48758 109.52251 109.53969 109.54688 109.54192 A11 109.32804 109.43892 109.54791 109.64271 109.73495 A12 105.92654 105.88481 105.85583 105.80839 105.77629 A13 113.54593 113.47977 113.45351 113.44075 113.45946 A14 109.48306 109.52371 109.53541 109.55430 109.55558 A15 109.32521 109.44211 109.55240 109.65243 109.73676 A16 110.00418 109.94764 109.86684 109.74595 109.59710 A17 108.26958 108.27336 108.29803 108.35787 108.43710 A18 105.92278 105.88694 105.84758 105.80111 105.76333 A19 111.47996 111.52701 111.54369 111.57261 111.57041 A20 111.63898 111.56735 111.49491 111.42030 111.35984 A21 110.79687 110.81171 110.82782 110.86418 110.91190 A22 107.48192 107.49579 107.53530 107.55789 107.58051 A23 107.74821 107.74814 107.76399 107.75522 107.75036 A24 107.49910 107.49547 107.48204 107.47791 107.47597 D1 -178.33282-178.10783-178.09952-178.17528-178.26545 D2 -55.25753 -55.06094 -55.12685 -55.28165 -55.48507 D3 60.06803 60.19582 60.06314 59.82698 59.55107 D4 -58.11354 -57.86497 -57.86306 -57.92901 -58.03353 D5 64.96175 65.18192 65.10961 64.96463 64.74685 D6 -179.71269-179.56132-179.70040-179.92674 179.78299 D7 61.67075 61.84960 61.82022 61.72261 61.58259 D8 -175.25396-175.10351-175.20712-175.38376-175.63703 D9 -59.92840 -59.84675 -60.01712 -60.27512 -60.60089 D10 89.99985 93.59980 97.19982 100.79983 104.39986 D11 -33.36651 -29.67664 -25.96176 -22.20988 -18.43083 D12 -148.98958-145.34516-141.65177-137.91125-134.13522 D13 -33.35849 -29.69227 -25.95620 -22.21243 -18.41810 D14 -156.72485-152.96871-149.11778-145.22215-141.24878 D15 87.65208 91.36277 95.19221 99.07649 103.04682 D16 -148.99018-145.35576-141.65602-137.91285-134.12929 D17 87.64346 91.36779 95.18240 99.07744 103.04002 D18 -27.97961 -24.30072 -20.50761 -16.62393 -12.66437 D19 -178.34652-178.06676-177.96800-177.98086-178.10432 D20 -58.12051 -57.83987 -57.72900 -57.74446 -57.88205 D21 61.66189 61.90037 61.95706 61.91132 61.76312 D22 -55.26573 -55.02309 -54.98868 -55.07669 -55.29653 D23 64.96028 65.20380 65.25032 65.15971 64.92574 D24 -175.25732-175.05596-175.06362-175.18451-175.42909 D25 60.05207 60.22375 60.18172 60.00686 59.70619 D26 -179.72191-179.54936-179.57928-179.75674 179.92846 D27 -59.93951 -59.80912 -59.89322 -60.10096 -60.42637 31 32 33 34 35 Eigenvalues -- -158.45312-158.45289-158.45275-158.45270-158.45274 R1 1.53322 1.53316 1.53304 1.53298 1.53290 R2 1.09637 1.09637 1.09638 1.09638 1.09637 R3 1.09737 1.09737 1.09730 1.09723 1.09718 R4 1.09676 1.09681 1.09688 1.09696 1.09705 R5 1.55022 1.55102 1.55153 1.55166 1.55143 R6 1.09837 1.09836 1.09844 1.09853 1.09865 R7 1.09770 1.09758 1.09751 1.09746 1.09747 R8 1.53335 1.53327 1.53317 1.53309 1.53300 R9 1.09846 1.09849 1.09857 1.09868 1.09879 R10 1.09768 1.09758 1.09754 1.09749 1.09748 R11 1.09636 1.09639 1.09638 1.09639 1.09639 R12 1.09745 1.09741 1.09735 1.09727 1.09718 R13 1.09676 1.09682 1.09689 1.09698 1.09706 A1 111.58004 111.58334 111.58402 111.57885 111.57069 A2 111.27771 111.20234 111.13326 111.06029 111.01033 A3 110.96127 111.02135 111.07819 111.14647 111.20946 A4 107.62552 107.64892 107.67899 107.70912 107.73244 A5 107.73799 107.73491 107.71907 107.69941 107.67969 A6 107.46766 107.45996 107.45792 107.45791 107.44914 A7 113.46302 113.48341 113.50369 113.52412 113.55446 A8 109.45136 109.27501 109.10455 108.91756 108.74184 A9 108.56896 108.69771 108.85220 109.02630 109.20813 A10 109.51355 109.48726 109.43524 109.39311 109.31852 A11 109.81916 109.88927 109.96029 110.01110 110.06558 A12 105.73195 105.71251 105.68516 105.66430 105.64147 A13 113.48371 113.50473 113.53084 113.55095 113.55988 A14 109.54196 109.52405 109.48020 109.42549 109.36377 A15 109.81909 109.88523 109.96044 110.02330 110.07805 A16 109.43127 109.25598 109.07237 108.88756 108.71036 A17 108.54664 108.67685 108.83631 109.00797 109.19519 A18 105.72269 105.69503 105.65636 105.63674 105.62028 A19 111.57344 111.57457 111.56816 111.56725 111.56334 A20 111.29509 111.22529 111.15660 111.09147 111.02593 A21 110.96657 111.03258 111.09814 111.15988 111.22378 A22 107.61130 107.63222 107.66098 107.68829 107.71646 A23 107.73725 107.72201 107.70975 107.69267 107.67253 A24 107.46562 107.46273 107.45629 107.45055 107.44841 D1 -178.41112-178.62225-178.84492-179.04268-179.24978 D2 -55.76370 -56.12511 -56.52633 -56.90114 -57.31126 D3 59.19598 58.78719 58.34575 57.93941 57.50485 D4 -58.18123 -58.41191 -58.64308 -58.85584 -59.07286 D5 64.46619 64.08523 63.67551 63.28571 62.86567 D6 179.42587 178.99753 178.54759 178.12625 177.68177 D7 61.43199 61.18166 60.93989 60.72400 60.50446 D8 -175.92059-176.32121-176.74152-177.13446-177.55701 D9 -60.96090 -61.40891 -61.86944 -62.29391 -62.74091 D10 107.99983 111.59982 115.19988 118.79986 122.39995 D11 -14.62277 -10.79725 -6.94562 -3.08087 0.78634 D12 -130.31713-126.48558-122.60489-118.72074-114.82923 D13 -14.61323 -10.77983 -6.93532 -3.07742 0.78250 D14 -137.23582-133.17690-129.08082-124.95815-120.83110 D15 107.06982 111.13477 115.25991 119.40198 123.55332 D16 -130.30257-126.47047-122.60347-118.72505-114.82562 D17 107.07484 111.13246 115.25103 119.39422 123.56077 D18 -8.61952 -4.55587 -0.40824 3.75435 7.94519 D19 -178.26933-178.51612-178.72574-178.98539-179.24521 D20 -58.05014 -58.31730 -58.54161 -58.81158 -59.08291 D21 61.57555 61.30244 61.06803 60.78856 60.51334 D22 -55.58562 -55.97078 -56.35427 -56.80595 -57.26791 D23 64.63358 64.22804 63.82987 63.36786 62.89439 D24 -175.74073-176.15222-176.56049-177.03200-177.50935 D25 59.34017 58.89928 58.45782 57.97593 57.49914 D26 179.55936 179.09810 178.64195 178.14974 177.66144 D27 -60.81495 -61.28216 -61.74841 -62.25012 -62.74230 36 37 38 39 40 Eigenvalues -- -158.45288-158.45311-158.45342-158.45381-158.45424 R1 1.53288 1.53281 1.53280 1.53276 1.53269 R2 1.09636 1.09635 1.09633 1.09631 1.09629 R3 1.09710 1.09702 1.09694 1.09687 1.09682 R4 1.09711 1.09722 1.09729 1.09739 1.09743 R5 1.55087 1.54997 1.54884 1.54748 1.54600 R6 1.09881 1.09893 1.09910 1.09924 1.09937 R7 1.09750 1.09754 1.09760 1.09767 1.09778 R8 1.53294 1.53288 1.53282 1.53277 1.53269 R9 1.09889 1.09900 1.09909 1.09922 1.09935 R10 1.09749 1.09752 1.09760 1.09767 1.09779 R11 1.09636 1.09637 1.09634 1.09632 1.09629 R12 1.09711 1.09701 1.09695 1.09687 1.09682 R13 1.09712 1.09720 1.09724 1.09731 1.09736 A1 111.56184 111.55268 111.54295 111.53807 111.52350 A2 110.94615 110.90177 110.85625 110.83058 110.80604 A3 111.27439 111.33228 111.38280 111.42583 111.47293 A4 107.75363 107.77924 107.79376 107.80374 107.80827 A5 107.65902 107.63951 107.62394 107.59983 107.58629 A6 107.45732 107.44663 107.45281 107.45381 107.45445 A7 113.55596 113.57770 113.57297 113.55652 113.56137 A8 108.57433 108.43877 108.32697 108.26061 108.21585 A9 109.40463 109.57555 109.74331 109.87912 110.00175 A10 109.25895 109.18706 109.11912 109.06031 108.97957 A11 110.10866 110.11127 110.11659 110.09829 110.06631 A12 105.62231 105.63005 105.63864 105.66305 105.69232 A13 113.55111 113.57953 113.57704 113.56494 113.54019 A14 109.29971 109.21001 109.12611 109.05647 108.98546 A15 110.11621 110.12089 110.11753 110.09202 110.07161 A16 108.55968 108.41560 108.31840 108.24530 108.22001 A17 109.38167 109.56579 109.73290 109.88817 110.00613 A18 105.61627 105.62799 105.64586 105.67068 105.69551 A19 111.56367 111.55633 111.55085 111.54661 111.54577 A20 110.96328 110.90573 110.86305 110.82509 110.80781 A21 111.27135 111.33228 111.37333 111.41411 111.43803 A22 107.73947 107.76336 107.77402 107.78960 107.79663 A23 107.66931 107.64306 107.63859 107.61977 107.60804 A24 107.44418 107.45086 107.45222 107.45707 107.45564 D1 -179.43605-179.73299-179.97240 179.75643 179.60132 D2 -57.69381 -58.16554 -58.57454 -58.97846 -59.26467 D3 57.11369 56.66831 56.29748 55.95824 55.74738 D4 -59.28184 -59.58260 -59.84101 -60.12019 -60.29591 D5 62.46040 61.98485 61.55685 61.14493 60.83811 D6 177.26790 176.81870 176.42887 176.08162 175.85015 D7 60.30610 60.00059 59.75303 59.48641 59.32622 D8 -177.95167-178.43196-178.84911-179.24848-179.53977 D9 -63.14417 -63.59811 -63.97709 -64.31178 -64.52772 D10 126.00020 129.60012 133.20017 136.80019 140.40014 D11 4.63263 8.46291 12.24928 16.00053 19.69965 D12 -110.96289-107.09793-103.28318 -99.50778 -95.78670 D13 4.64006 8.45099 12.24605 15.98383 19.69519 D14 -116.72751-112.68621-108.70483-104.81583-101.00530 D15 127.67697 131.75294 135.76270 139.67586 143.50835 D16 -110.93511-107.09380-103.27321 -99.52098 -95.78104 D17 127.69732 131.76899 135.77591 139.67935 143.51847 D18 12.10180 16.20815 20.24345 24.17104 28.03212 D19 -179.51823-179.83858 179.85487 179.57229 179.32060 D20 -59.36912 -59.70318 -60.02885 -60.32024 -60.57529 D21 60.21164 59.88798 59.56273 59.27906 59.02647 D22 -57.73770 -58.25728 -58.74183 -59.17286 -59.54868 D23 62.41142 61.87811 61.37446 60.93460 60.55544 D24 -178.00783-178.53072-179.03397-179.46610-179.84281 D25 57.04244 56.55628 56.12853 55.76928 55.47181 D26 177.19156 176.69168 176.24482 175.87674 175.57592 D27 -63.22769 -63.71716 -64.16361 -64.52396 -64.82233 41 42 43 44 45 Eigenvalues -- -158.45471-158.45519-158.45568-158.45616-158.45661 R1 1.53258 1.53249 1.53242 1.53230 1.53231 R2 1.09628 1.09624 1.09620 1.09617 1.09615 R3 1.09678 1.09679 1.09678 1.09679 1.09677 R4 1.09750 1.09750 1.09752 1.09748 1.09743 R5 1.54440 1.54279 1.54117 1.53968 1.53830 R6 1.09952 1.09958 1.09963 1.09971 1.09973 R7 1.09794 1.09810 1.09829 1.09847 1.09862 R8 1.53258 1.53248 1.53239 1.53230 1.53229 R9 1.09947 1.09963 1.09972 1.09976 1.09982 R10 1.09794 1.09807 1.09824 1.09844 1.09860 R11 1.09626 1.09624 1.09620 1.09617 1.09616 R12 1.09679 1.09673 1.09672 1.09673 1.09674 R13 1.09740 1.09747 1.09749 1.09751 1.09748 A1 111.53248 111.52409 111.52558 111.52933 111.52607 A2 110.80166 110.80202 110.81667 110.83481 110.85952 A3 111.49134 111.51376 111.50130 111.46751 111.42823 A4 107.80271 107.79684 107.79567 107.78496 107.78232 A5 107.56985 107.56506 107.56343 107.57919 107.58846 A6 107.45203 107.44744 107.44634 107.45389 107.46627 A7 113.52677 113.51226 113.46626 113.42962 113.37470 A8 108.22007 108.24383 108.31301 108.41734 108.54464 A9 110.10437 110.18352 110.22099 110.23306 110.19265 A10 108.93120 108.87343 108.83384 108.82632 108.83218 A11 110.02473 109.95697 109.90293 109.80204 109.72665 A12 105.71297 105.75394 105.79409 105.83104 105.87938 A13 113.52108 113.47696 113.45767 113.40863 113.39484 A14 108.92760 108.88598 108.83905 108.84356 108.83726 A15 110.00918 109.96620 109.89984 109.81633 109.72844 A16 108.21812 108.25494 108.31056 108.40230 108.50917 A17 110.11114 110.18116 110.22577 110.23676 110.20732 A18 105.73517 105.76203 105.79924 105.83321 105.87058 A19 111.54006 111.54055 111.53146 111.52987 111.51816 A20 110.79343 110.79642 110.80159 110.81416 110.84885 A21 111.46684 111.47590 111.48898 111.48314 111.46291 A22 107.80016 107.80591 107.79923 107.79411 107.77826 A23 107.59934 107.57870 107.57620 107.57301 107.57509 A24 107.45158 107.45329 107.45278 107.45570 107.46667 D1 179.36723 179.20516 179.02840 178.88267 178.85019 D2 -59.57951 -59.80741 -60.01529 -60.12070 -60.09159 D3 55.51426 55.39095 55.29013 55.29439 55.43150 D4 -60.53400 -60.70886 -60.87620 -61.02071 -61.04199 D5 60.51926 60.27856 60.08012 59.97592 60.01623 D6 175.61303 175.47693 175.38553 175.39101 175.53933 D7 59.09430 58.92872 58.76156 58.61636 58.60124 D8 -179.85244 179.91614 179.71788 179.61299 179.65946 D9 -64.75867 -64.88550 -64.97671 -64.97192 -64.81744 D10 144.00017 147.60018 151.20018 154.80015 158.40018 D11 23.35573 26.96730 30.54239 34.05463 37.53227 D12 -92.11076 -88.48410 -84.89055 -81.37561 -77.89090 D13 23.34697 26.96721 30.53734 34.03396 37.50397 D14 -97.29747 -93.66568 -90.12046 -86.71156 -83.36393 D15 147.23603 150.88292 154.44661 157.85819 161.21289 D16 -92.10354 -88.46232 -84.88820 -81.37617 -77.92590 D17 147.25202 150.90480 154.45401 157.87831 161.20620 D18 31.78553 35.45340 39.02107 42.44807 45.78302 D19 179.18705 179.07033 179.05302 178.98553 179.00797 D20 -60.71791 -60.82501 -60.85334 -60.91988 -60.90185 D21 58.88814 58.79118 58.77431 58.71600 58.75770 D22 -59.76930 -59.94129 -59.99134 -60.02020 -59.93929 D23 60.32574 60.16337 60.10230 60.07439 60.15089 D24 179.93179 179.77956 179.72996 179.71027 179.81044 D25 55.35347 55.27170 55.32143 55.39099 55.56116 D26 175.44851 175.37636 175.41507 175.48559 175.65133 D27 -64.94544 -65.00745 -64.95728 -64.87854 -64.68911 46 47 48 49 50 Eigenvalues -- -158.45702-158.45737-158.45766-158.45787-158.45801 R1 1.53225 1.53246 1.53214 1.53204 1.53194 R2 1.09610 1.09614 1.09608 1.09605 1.09604 R3 1.09676 1.09680 1.09685 1.09695 1.09707 R4 1.09739 1.09721 1.09727 1.09726 1.09721 R5 1.53707 1.53598 1.53517 1.53451 1.53411 R6 1.09974 1.09975 1.09972 1.09968 1.09960 R7 1.09877 1.09890 1.09911 1.09929 1.09947 R8 1.53225 1.53217 1.53211 1.53201 1.53193 R9 1.09983 1.09987 1.09981 1.09977 1.09970 R10 1.09880 1.09891 1.09913 1.09927 1.09939 R11 1.09612 1.09618 1.09608 1.09605 1.09604 R12 1.09681 1.09674 1.09692 1.09701 1.09708 R13 1.09742 1.09735 1.09730 1.09725 1.09722 A1 111.52817 111.50202 111.51342 111.51032 111.50286 A2 110.89270 110.94957 111.00256 111.06842 111.13126 A3 111.37864 111.34657 111.29812 111.26058 111.22554 A4 107.77687 107.73573 107.73326 107.70994 107.67983 A5 107.60180 107.61008 107.62141 107.63088 107.64601 A6 107.47358 107.50815 107.48221 107.46923 107.46262 A7 113.33826 113.33587 113.30345 113.30480 113.29963 A8 108.68909 108.86229 109.00300 109.17002 109.33638 A9 110.13099 110.02372 109.93266 109.80434 109.65738 A10 108.85284 108.85714 108.92790 108.98332 109.06333 A11 109.63024 109.55011 109.44017 109.33501 109.24084 A12 105.91800 105.93545 105.96518 105.97849 105.98079 A13 113.36666 113.39313 113.33702 113.32400 113.32594 A14 108.86453 108.89531 108.94379 109.00032 109.06777 A15 109.63530 109.48769 109.43347 109.33424 109.22542 A16 108.64190 108.81771 108.96571 109.14645 109.32611 A17 110.14317 110.02950 109.93018 109.79704 109.65137 A18 105.90449 105.93826 105.95962 105.97238 105.98003 A19 111.51011 111.49562 111.49577 111.49314 111.49603 A20 110.89159 110.95284 111.01691 111.08113 111.13935 A21 111.42464 111.38607 111.32692 111.27730 111.23203 A22 107.76087 107.74833 107.72050 107.69832 107.67913 A23 107.59025 107.57051 107.60814 107.62632 107.63553 A24 107.47274 107.49662 107.48127 107.47252 107.46563 D1 178.84429 179.07491 179.16780 179.37998 179.63357 D2 -59.99284 -59.63526 -59.37315 -58.96928 -58.49634 D3 55.62477 56.04249 56.36969 56.81279 57.30035 D4 -61.03092 -60.83142 -60.69809 -60.47284 -60.21981 D5 60.13195 60.45842 60.76096 61.17790 61.65028 D6 175.74956 176.13616 176.50380 176.95997 177.44697 D7 58.61087 58.87074 58.97454 59.20241 59.46571 D8 179.77374-179.83943-179.56641-179.14685-178.66420 D9 -64.60865 -64.16168 -63.82356 -63.36477 -62.86751 D10 162.00015 165.60017 169.20004 172.80004 176.39998 D11 40.96255 44.29909 47.71272 51.04980 54.36955 D12 -74.46533 -71.10541 -67.71446 -64.36951 -61.03641 D13 40.92947 44.30744 47.69885 51.04477 54.37741 D14 -80.10813 -76.99364 -73.78847 -70.70547 -67.65303 D15 164.46400 167.60186 170.78435 173.87523 176.94102 D16 -74.50527 -71.10666 -67.72984 -64.37286 -61.03546 D17 164.45714 167.59226 170.78284 173.87690 176.93410 D18 49.02926 52.18776 55.35566 58.45760 61.52815 D19 179.06805 179.13156 179.33856 179.58405 179.78292 D20 -60.84027 -60.76089 -60.54564 -60.28648 -60.07045 D21 58.83019 58.95513 59.15453 59.41254 59.62860 D22 -59.76905 -59.52382 -59.18641 -58.74748 -58.33083 D23 60.32263 60.58374 60.92939 61.38199 61.81580 D24 -180.00691-179.70025-179.37044-178.91899-178.48515 D25 55.81223 56.13517 56.52719 57.00978 57.45576 D26 175.90391 176.24272 176.64299 177.13925 177.60239 D27 -64.42563 -64.04127 -63.65684 -63.16173 -62.69856 51 52 53 54 55 Eigenvalues -- -158.45805-158.45801-158.45787-158.45766-158.45737 R1 1.53190 1.53193 1.53199 1.53212 1.53220 R2 1.09606 1.09601 1.09607 1.09608 1.09610 R3 1.09714 1.09721 1.09725 1.09729 1.09736 R4 1.09715 1.09711 1.09700 1.09693 1.09685 R5 1.53399 1.53408 1.53452 1.53515 1.53601 R6 1.09950 1.09940 1.09926 1.09913 1.09897 R7 1.09959 1.09971 1.09977 1.09980 1.09983 R8 1.53189 1.53195 1.53204 1.53215 1.53224 R9 1.09960 1.09946 1.09929 1.09911 1.09893 R10 1.09950 1.09961 1.09968 1.09972 1.09975 R11 1.09605 1.09602 1.09606 1.09607 1.09609 R12 1.09717 1.09721 1.09726 1.09727 1.09732 R13 1.09713 1.09708 1.09695 1.09685 1.09678 A1 111.49946 111.49685 111.49126 111.50066 111.49802 A2 111.18839 111.23210 111.28074 111.32535 111.37941 A3 111.18515 111.13548 111.08147 111.01380 110.95214 A4 107.65224 107.64607 107.61899 107.61191 107.59761 A5 107.65687 107.67976 107.69930 107.71799 107.74332 A6 107.46521 107.45758 107.47690 107.47974 107.47961 A7 113.31273 113.31588 113.32773 113.33183 113.35160 A8 109.50075 109.65330 109.79818 109.93335 110.04573 A9 109.49562 109.32669 109.14377 108.96600 108.79541 A10 109.13738 109.23635 109.33297 109.43595 109.53913 A11 109.14623 109.06850 108.99827 108.94347 108.89611 A12 105.98574 105.97631 105.97331 105.95946 105.93536 A13 113.30683 113.30950 113.30439 113.30940 113.31874 A14 109.15017 109.23731 109.33851 109.43448 109.54182 A15 109.14291 109.05287 108.98628 108.92879 108.87791 A16 109.49545 109.65907 109.80227 109.92903 110.04172 A17 109.49987 109.33581 109.16963 109.00418 108.84349 A18 105.98348 105.98326 105.97470 105.96625 105.94251 A19 111.49879 111.50139 111.51135 111.50811 111.52155 A20 111.18515 111.22708 111.25967 111.29897 111.33582 A21 111.18867 111.12921 111.06970 111.00619 110.94285 A22 107.65473 107.65279 107.62723 107.62305 107.61031 A23 107.65592 107.68035 107.70789 107.73385 107.75831 A24 107.46409 107.45739 107.47347 107.48088 107.48296 D1 179.88999-179.79111-179.57636-179.35765-179.19903 D2 -58.01605 -57.45541 -57.00028 -56.54437 -56.15311 D3 57.78838 58.32813 58.75722 59.17097 59.49870 D4 -59.96184 -59.62279 -59.41311 -59.16657 -58.99101 D5 62.13212 62.71291 63.16298 63.64671 64.05491 D6 177.93655 178.49645 178.92047 179.36206 179.70672 D7 59.73815 60.06354 60.29397 60.52855 60.69863 D8 -178.16789-177.60076-177.12995-176.65817-176.25545 D9 -62.36346 -61.81722 -61.37246 -60.94283 -60.60364 D10 179.99991-176.40012-172.80014-169.20013-165.60014 D11 57.70515 61.02893 64.37314 67.73451 71.10165 D12 -57.70494 -54.37919 -51.04351 -47.69283 -44.32790 D13 57.70363 61.03268 64.36628 67.71207 71.07518 D14 -64.59113 -61.53826 -58.46044 -55.35330 -52.22303 D15 -180.00122-176.94638-173.87709-170.78064-167.65258 D16 -57.70395 -54.37523 -51.05230 -47.71611 -44.35446 D17 -179.99871-176.94617-173.87902-170.78148-167.65267 D18 64.59120 67.64571 70.70433 73.79118 76.91778 D19 -179.89527-179.65329-179.36966-179.16656-178.98800 D20 -59.74660 -59.47677 -59.19665 -58.97425 -58.77757 D21 59.95216 60.20180 60.48420 60.69970 60.88117 D22 -57.79277 -57.31654 -56.79976 -56.37434 -55.96511 D23 62.35590 62.85998 63.37325 63.81798 64.24533 D24 -177.94534-177.46144-176.94589-176.50808-176.09593 D25 58.00836 58.48376 58.97636 59.36845 59.72041 D26 178.15703 178.66028 179.14937 179.56076 179.93084 D27 -62.14422 -61.66114 -61.16977 -60.76530 -60.41042 56 57 58 59 60 Eigenvalues -- -158.45702-158.45661-158.45616-158.45568-158.45519 R1 1.53228 1.53232 1.53233 1.53239 1.53249 R2 1.09615 1.09616 1.09618 1.09619 1.09624 R3 1.09744 1.09747 1.09750 1.09750 1.09747 R4 1.09676 1.09673 1.09672 1.09672 1.09673 R5 1.53706 1.53817 1.53966 1.54118 1.54278 R6 1.09878 1.09862 1.09842 1.09824 1.09808 R7 1.09984 1.09985 1.09978 1.09971 1.09962 R8 1.53225 1.53233 1.53233 1.53240 1.53248 R9 1.09876 1.09861 1.09846 1.09830 1.09811 R10 1.09975 1.09976 1.09970 1.09965 1.09958 R11 1.09613 1.09615 1.09618 1.09620 1.09624 R12 1.09734 1.09743 1.09748 1.09751 1.09751 R13 1.09678 1.09676 1.09678 1.09679 1.09679 A1 111.51893 111.51937 111.52727 111.52851 111.53922 A2 111.43257 111.47342 111.48329 111.48538 111.47931 A3 110.87740 110.83645 110.81863 110.80712 110.79450 A4 107.57749 107.57321 107.57198 107.57766 107.57836 A5 107.75795 107.77868 107.79158 107.80132 107.80386 A6 107.48574 107.46885 107.45713 107.45033 107.45553 A7 113.37838 113.39727 113.42025 113.45322 113.48895 A8 110.17945 110.24809 110.23558 110.22078 110.17909 A9 108.60755 108.47420 108.39884 108.31204 108.25287 A10 109.62478 109.73829 109.81903 109.89597 109.96185 A11 108.85285 108.82007 108.83278 108.84996 108.88215 A12 105.91189 105.86788 105.83328 105.80095 105.76150 A13 113.32768 113.38050 113.42672 113.47324 113.51162 A14 109.64026 109.73847 109.81242 109.88965 109.96111 A15 108.85571 108.81191 108.82342 108.84389 108.88017 A16 110.16305 110.22804 110.22643 110.22341 110.17949 A17 108.64380 108.51177 108.41602 108.30991 108.24058 A18 105.92950 105.87757 105.83473 105.79061 105.75082 A19 111.51440 111.52714 111.52582 111.52313 111.52230 A20 111.39996 111.43279 111.47112 111.50203 111.51327 A21 110.87722 110.85180 110.83585 110.81847 110.80392 A22 107.60633 107.58830 107.57536 107.56513 107.56480 A23 107.76782 107.78381 107.78755 107.79382 107.79550 A24 107.48660 107.46715 107.45395 107.44641 107.44946 D1 -179.04068-179.01806-178.99764-179.01542-179.04250 D2 -55.76264 -55.52550 -55.39200 -55.29601 -55.24239 D3 59.82793 59.97413 60.01667 60.01695 59.96769 D4 -58.80760 -58.76214 -58.73111 -58.73935 -58.76236 D5 64.47044 64.73042 64.87454 64.98006 65.03775 D6 180.06100-179.76995-179.71680-179.70698-179.75217 D7 60.87503 60.89881 60.90967 60.88653 60.85762 D8 -175.84693-175.60863-175.48469-175.39406-175.34227 D9 -60.25636 -60.10900 -60.07602 -60.08110 -60.13218 D10 -162.00023-158.40024-154.80012-151.20015-147.60014 D11 74.46344 77.86649 81.37905 84.89015 88.46494 D12 -40.99211 -37.55635 -34.03956 -30.52958 -26.96693 D13 74.41754 77.82836 81.36673 84.90332 88.48145 D14 -49.11879 -45.90491 -42.45410 -39.00637 -35.45347 D15 -164.57435-161.32775-157.87271-154.42610-150.88534 D16 -41.00691 -37.58737 -34.05902 -30.53568 -26.96475 D17 -164.54324-161.32064-157.87984-154.44538-150.89967 D18 80.00120 83.25652 86.70155 90.13489 93.66846 D19 -178.95058-178.85050-178.89748-179.01520-179.17353 D20 -58.70620 -58.59789 -58.63597 -58.74737 -58.89899 D21 60.95579 61.04430 61.00427 60.89217 60.74209 D22 -55.70137 -55.38520 -55.30277 -55.28739 -55.35746 D23 64.54301 64.86742 64.95874 64.98044 64.91709 D24 -175.79500-175.49039-175.40103-175.38003-175.44183 D25 59.92191 60.13643 60.11239 60.01342 59.83319 D26 -179.83371-179.61096-179.62611-179.71875-179.89226 D27 -60.17172 -59.96877 -59.98587 -60.07921 -60.25118 61 62 63 64 65 Eigenvalues -- -158.45471-158.45424-158.45381-158.45342-158.45311 R1 1.53259 1.53269 1.53277 1.53282 1.53289 R2 1.09626 1.09629 1.09632 1.09635 1.09637 R3 1.09741 1.09735 1.09730 1.09725 1.09719 R4 1.09678 1.09682 1.09688 1.09693 1.09703 R5 1.54439 1.54598 1.54748 1.54884 1.54997 R6 1.09793 1.09780 1.09768 1.09758 1.09752 R7 1.09948 1.09935 1.09922 1.09910 1.09898 R8 1.53260 1.53270 1.53277 1.53279 1.53281 R9 1.09794 1.09779 1.09767 1.09760 1.09754 R10 1.09950 1.09938 1.09925 1.09909 1.09895 R11 1.09627 1.09629 1.09632 1.09633 1.09635 R12 1.09749 1.09744 1.09738 1.09730 1.09722 R13 1.09679 1.09682 1.09686 1.09694 1.09701 A1 111.54205 111.54517 111.54783 111.55219 111.55573 A2 111.46233 111.44145 111.41216 111.37405 111.33346 A3 110.79570 110.80398 110.82683 110.86018 110.90653 A4 107.59594 107.60945 107.62415 107.63298 107.64874 A5 107.80196 107.79728 107.78642 107.77956 107.75785 A6 107.45347 107.45464 107.45475 107.45318 107.44921 A7 113.51447 113.54082 113.56477 113.57344 113.57882 A8 110.10785 110.01119 109.88425 109.73670 109.56230 A9 108.22155 108.21894 108.24760 108.31625 108.41404 A10 110.01912 110.06027 110.09683 110.11489 110.12365 A11 108.92834 108.98896 109.05458 109.13198 109.21284 A12 105.73104 105.69917 105.66945 105.64481 105.62819 A13 113.53602 113.55087 113.56460 113.57090 113.57948 A14 110.02055 110.06630 110.10123 110.11520 110.10847 A15 108.92660 108.98698 109.05302 109.11960 109.19193 A16 110.10389 110.00220 109.87943 109.74150 109.57509 A17 108.21565 108.22368 108.25750 108.33084 108.43691 A18 105.71697 105.68780 105.66120 105.63993 105.62834 A19 111.52495 111.53180 111.53378 111.54902 111.55008 A20 111.49804 111.46680 111.42914 111.38157 111.33254 A21 110.80109 110.80796 110.82791 110.85580 110.90023 A22 107.57030 107.58409 107.60254 107.62231 107.63805 A23 107.80367 107.80590 107.80470 107.79354 107.78192 A24 107.45214 107.45466 107.45404 107.44996 107.44957 D1 -179.18092-179.33874-179.57215-179.85155 179.84354 D2 -55.34165 -55.50048 -55.76596 -56.12838 -56.55088 D3 59.77635 59.52647 59.17389 58.74158 58.26022 D4 -58.88808 -59.04087 -59.27383 -59.56515 -59.87541 D5 64.95119 64.79738 64.53236 64.15803 63.73018 D6 -179.93081 179.82433 179.47221 179.02799 178.54128 D7 60.71890 60.55932 60.32241 60.02619 59.71499 D8 -175.44184-175.60243-175.87140-176.25063-176.67942 D9 -60.32383 -60.57548 -60.93154 -61.38068 -61.86833 D10 -144.00017-140.40018-136.80018-133.20017-129.60015 D11 92.10060 95.78810 99.51244 103.27816 107.09523 D12 -23.34979 -19.68690 -15.98764 -12.24214 -8.44871 D13 92.11227 95.78828 99.50938 103.28284 107.10088 D14 -31.78695 -28.02344 -24.17800 -20.23883 -16.20375 D15 -147.23734-143.49844-139.67808-135.75913-131.74769 D16 -23.35519 -19.69816 -15.99905 -12.25023 -8.46338 D17 -147.25441-143.50988-139.68643-135.77191-131.76800 D18 97.29520 101.01512 104.81349 108.70779 112.68806 D19 -179.39049-179.58261-179.78582 179.99019 179.75124 D20 -59.11756 -59.30884 -59.51302 -59.73402 -59.98580 D21 60.51494 60.31078 60.09426 59.85531 59.60024 D22 -55.53659 -55.73601 -55.97767 -56.28439 -56.65280 D23 64.73633 64.53776 64.29513 63.99140 63.61017 D24 -175.63116-175.84262-176.09759-176.41927-176.80379 D25 59.55923 59.27524 58.95528 58.59032 58.17775 D26 179.83215 179.54901 179.22808 178.86611 178.44072 D27 -60.53535 -60.83137 -61.16464 -61.54456 -61.97324 66 67 68 69 70 Eigenvalues -- -158.45288-158.45274-158.45270-158.45275-158.45289 R1 1.53294 1.53301 1.53307 1.53316 1.53328 R2 1.09638 1.09639 1.09639 1.09639 1.09640 R3 1.09714 1.09706 1.09699 1.09689 1.09681 R4 1.09709 1.09719 1.09726 1.09736 1.09740 R5 1.55086 1.55143 1.55166 1.55154 1.55105 R6 1.09748 1.09748 1.09749 1.09754 1.09758 R7 1.09890 1.09878 1.09869 1.09856 1.09850 R8 1.53285 1.53290 1.53298 1.53307 1.53315 R9 1.09750 1.09747 1.09746 1.09752 1.09757 R10 1.09879 1.09865 1.09853 1.09843 1.09837 R11 1.09637 1.09637 1.09638 1.09637 1.09638 R12 1.09712 1.09705 1.09695 1.09689 1.09682 R13 1.09711 1.09716 1.09724 1.09729 1.09735 A1 111.56077 111.56385 111.56579 111.57140 111.57244 A2 111.27755 111.22334 111.16063 111.09643 111.03317 A3 110.96253 111.02600 111.09124 111.15345 111.22645 A4 107.65892 107.67666 107.69020 107.71357 107.72063 A5 107.74420 107.71448 107.68985 107.66108 107.63291 A6 107.44722 107.44608 107.45250 107.45405 107.46383 A7 113.57162 113.56510 113.55832 113.52949 113.52163 A8 109.38025 109.19349 109.00916 108.83862 108.67717 A9 108.55463 108.71001 108.88755 109.07373 109.25347 A10 110.10348 110.07386 110.01786 109.96099 109.88856 A11 109.29675 109.36218 109.42520 109.47571 109.51050 A12 105.61659 105.62273 105.63317 105.65827 105.68900 A13 113.57639 113.55494 113.52804 113.48707 113.48648 A14 110.09202 110.05619 110.01180 109.96370 109.88784 A15 109.25477 109.32515 109.39195 109.45534 109.48751 A16 109.39776 109.21018 109.02534 108.85281 108.69607 A17 108.57511 108.74182 108.91629 109.10328 109.27610 A18 105.62800 105.64182 105.66266 105.67957 105.71083 A19 111.56089 111.57036 111.57608 111.58126 111.58203 A20 111.27725 111.21011 111.14745 111.08220 111.02176 A21 110.94643 111.00606 111.06319 111.12673 111.20324 A22 107.66075 107.67544 107.70297 107.71705 107.73094 A23 107.75511 107.73605 107.70547 107.68412 107.64945 A24 107.45176 107.45401 107.45683 107.46044 107.46343 D1 179.55776 179.26096 178.99637 178.69052 178.47374 D2 -57.00601 -57.48643 -57.96598 -58.49156 -58.92567 D3 57.77102 57.28243 56.81230 56.32475 55.93606 D4 -60.18308 -60.49229 -60.78122 -61.09737 -61.34760 D5 63.25315 62.76032 62.25644 61.72055 61.25299 D6 178.03017 177.52918 177.03472 176.53686 176.11472 D7 59.40511 59.10077 58.82173 58.50621 58.27469 D8 -177.15866-177.64662-178.14062-178.67587-179.12473 D9 -62.38164 -62.87775 -63.36233 -63.85956 -64.26299 D10 -126.00013-122.40017-118.80013-115.20013-111.60007 D11 110.94206 114.82947 118.72273 122.61158 126.47126 D12 -4.62822 -0.77759 3.07735 6.93673 10.78331 D13 110.95971 114.83066 118.71776 122.60219 126.47068 D14 -12.09811 -7.93971 -3.75938 0.41390 4.54201 D15 -127.66838-123.54677-119.40476-115.26095-111.14593 D16 -4.62732 -0.78460 3.08544 6.94288 10.79549 D17 -127.68514-123.55497-119.39170-115.24541-111.13319 D18 116.74459 120.83798 124.96292 129.07974 133.17887 D19 179.50108 179.26577 179.04913 178.84425 178.66095 D20 -60.23755 -60.49366 -60.71424 -60.94226 -61.14860 D21 59.34545 59.08739 58.86680 58.64221 58.45021 D22 -57.06099 -57.49917 -57.93006 -58.35300 -58.74943 D23 63.20039 62.74140 62.30658 61.86049 61.44101 D24 -177.21661-177.67755-178.11238-178.55503-178.96018 D25 57.75002 57.31843 56.90734 56.51209 56.16056 D26 178.01140 177.55900 177.14398 176.72559 176.35101 D27 -62.40560 -62.85994 -63.27498 -63.68994 -64.05018 71 72 73 74 75 Eigenvalues -- -158.45312-158.45342-158.45377-158.45417-158.45460 R1 1.53334 1.53341 1.53343 1.53348 1.53351 R2 1.09636 1.09635 1.09632 1.09629 1.09627 R3 1.09675 1.09670 1.09667 1.09667 1.09668 R4 1.09746 1.09748 1.09747 1.09744 1.09737 R5 1.55023 1.54916 1.54785 1.54643 1.54495 R6 1.09769 1.09778 1.09791 1.09804 1.09815 R7 1.09846 1.09843 1.09846 1.09849 1.09858 R8 1.53321 1.53331 1.53338 1.53346 1.53351 R9 1.09769 1.09779 1.09791 1.09803 1.09813 R10 1.09835 1.09838 1.09843 1.09851 1.09861 R11 1.09636 1.09634 1.09632 1.09630 1.09627 R12 1.09675 1.09672 1.09668 1.09667 1.09668 R13 1.09741 1.09745 1.09751 1.09746 1.09738 A1 111.57073 111.57120 111.56945 111.54913 111.52491 A2 110.96834 110.91347 110.86608 110.82993 110.80615 A3 111.29569 111.35796 111.41876 111.49285 111.56398 A4 107.73801 107.74967 107.75689 107.76076 107.75594 A5 107.60883 107.58295 107.55840 107.53215 107.50610 A6 107.46773 107.47369 107.47872 107.48256 107.48904 A7 113.47761 113.46397 113.44076 113.45232 113.48197 A8 108.54608 108.43703 108.35543 108.29986 108.27388 A9 109.43073 109.59744 109.74658 109.86582 109.95538 A10 109.82775 109.73482 109.65361 109.55167 109.44585 A11 109.53968 109.54923 109.55211 109.53606 109.50898 A12 105.72404 105.76687 105.80418 105.84817 105.88761 A13 113.45079 113.44134 113.42351 113.43418 113.46329 A14 109.82718 109.73507 109.65034 109.54966 109.44409 A15 109.51386 109.53411 109.54123 109.53638 109.51860 A16 108.56970 108.45766 108.37011 108.30859 108.27868 A17 109.44886 109.61310 109.75803 109.87750 109.96129 A18 105.73895 105.77026 105.81140 105.84891 105.88893 A19 111.58417 111.58284 111.57291 111.55627 111.53274 A20 110.96344 110.90880 110.86305 110.82878 110.80682 A21 111.27191 111.34832 111.42639 111.50041 111.56965 A22 107.74720 107.74841 107.75860 107.75743 107.75532 A23 107.62077 107.59340 107.55638 107.52743 107.49652 A24 107.46262 107.46719 107.47043 107.47617 107.48417 D1 178.23117 178.09774 177.96480 177.97050 178.05392 D2 -59.37173 -59.71229 -60.02317 -60.17963 -60.23002 D3 55.55506 55.29476 55.06302 54.99194 55.02205 D4 -61.61338 -61.76898 -61.92610 -61.95358 -61.90851 D5 60.78372 60.42098 60.08593 59.89629 59.80755 D6 175.71051 175.42804 175.17212 175.06786 175.05962 D7 58.01656 57.87312 57.73095 57.73319 57.81763 D8 -179.58635-179.93691 179.74298 179.58306 179.53369 D9 -64.65956 -64.92985 -65.17083 -65.24537 -65.21424 D10 -108.00013-104.39989-100.80000 -97.19987 -93.59986 D11 130.30389 134.12238 137.90861 141.65323 145.34796 D12 14.60139 18.42282 22.20347 25.96261 29.67881 D13 130.31541 134.13360 137.91337 141.65070 145.34027 D14 8.61943 12.65587 16.62198 20.50381 24.28809 D15 -107.08307-103.04369 -99.08317 -95.18681 -91.38106 D16 14.61581 18.42967 22.20889 25.96003 29.67712 D17 -107.08017-103.04806 -99.08250 -95.18687 -91.37506 D18 137.21734 141.25238 145.21236 149.12252 152.95579 D19 178.39489 178.26503 178.14863 178.08791 178.12802 D20 -61.43228 -61.59866 -61.73985 -61.83639 -61.82952 D21 58.17220 58.02574 57.90977 57.84655 57.89467 D22 -59.20962 -59.54488 -59.84438 -60.07047 -60.16700 D23 60.96320 60.59143 60.26714 60.00522 59.87546 D24 -179.43231-179.78416 179.91675 179.68816 179.59965 D25 55.75744 55.48590 55.26462 55.11308 55.09251 D26 175.93027 175.62221 175.37614 175.18878 175.13497 D27 -64.46525 -64.75338 -64.97424 -65.12829 -65.14084 76 77 78 79 80 Eigenvalues -- -158.45502-158.45544-158.45581-158.45614-158.45639 R1 1.53352 1.53353 1.53350 1.53347 1.53342 R2 1.09624 1.09621 1.09619 1.09616 1.09614 R3 1.09671 1.09677 1.09686 1.09697 1.09709 R4 1.09727 1.09711 1.09690 1.09668 1.09644 R5 1.54349 1.54211 1.54086 1.53977 1.53889 R6 1.09827 1.09835 1.09841 1.09849 1.09852 R7 1.09869 1.09882 1.09898 1.09913 1.09930 R8 1.53355 1.53358 1.53360 1.53361 1.53360 R9 1.09825 1.09834 1.09842 1.09847 1.09850 R10 1.09869 1.09882 1.09896 1.09913 1.09931 R11 1.09625 1.09622 1.09620 1.09617 1.09615 R12 1.09671 1.09676 1.09687 1.09698 1.09711 R13 1.09726 1.09714 1.09696 1.09677 1.09652 A1 111.48231 111.43733 111.38764 111.32961 111.26760 A2 110.79963 110.79807 110.81085 110.82901 110.86134 A3 111.63567 111.70344 111.76842 111.82649 111.87532 A4 107.74848 107.73786 107.71992 107.70144 107.68153 A5 107.47876 107.45837 107.43722 107.42551 107.41245 A6 107.50009 107.50866 107.51795 107.52871 107.54120 A7 113.53673 113.61664 113.71066 113.83169 113.96932 A8 108.27024 108.29809 108.35634 108.43264 108.52963 A9 110.00571 110.02104 109.99429 109.93476 109.84076 A10 109.32386 109.21537 109.10134 109.00075 108.88655 A11 109.49137 109.43551 109.38849 109.32008 109.26513 A12 105.92336 105.96182 105.99339 106.01918 106.04085 A13 113.51886 113.60446 113.70963 113.83314 113.97717 A14 109.33536 109.21470 109.11854 109.00655 108.90748 A15 109.48437 109.44765 109.37571 109.32359 109.25051 A16 108.27324 108.29958 108.35240 108.43103 108.52710 A17 110.01374 110.02299 109.99312 109.92117 109.82547 A18 105.92743 105.95956 105.99572 106.02402 106.04480 A19 111.49847 111.45129 111.39840 111.33607 111.27775 A20 110.79389 110.79459 110.80366 110.83178 110.86635 A21 111.64047 111.71489 111.79162 111.84930 111.89244 A22 107.74758 107.73562 107.71217 107.69487 107.67108 A23 107.46849 107.44176 107.42234 107.40378 107.39422 A24 107.49504 107.50419 107.51203 107.52291 107.53545 D1 178.33561 178.63981 179.05237 179.57948-179.70761 D2 -60.07026 -59.83185 -59.46104 -58.92753 -58.19911 D3 55.24942 55.55754 55.98423 56.55908 57.31669 D4 -61.66904 -61.40923 -61.04375 -60.56629 -59.89799 D5 59.92509 60.11911 60.44284 60.92670 61.61051 D6 175.24477 175.50850 175.88811 176.41331 177.12631 D7 58.11428 58.42897 58.85823 59.40054 60.13955 D8 179.70841 179.95731-179.65518-179.10646-178.35195 D9 -64.97191 -64.65330 -64.20991 -63.61985 -62.83615 D10 -89.99987 -86.39987 -82.79987 -79.19987 -75.59987 D11 148.99575 152.59141 156.12265 159.62017 163.07229 D12 33.36068 37.00583 40.58721 44.14166 47.66354 D13 148.99585 152.58469 156.12932 159.62328 163.08957 D14 27.99147 31.57596 35.05185 38.44331 41.76173 D15 -87.64359 -84.00962 -80.48359 -77.03519 -73.64702 D16 33.36820 37.00276 40.59917 44.15567 47.68906 D17 -87.63618 -84.00596 -80.47831 -77.02429 -73.63878 D18 156.72876 160.40846 163.98625 167.49720 170.95247 D19 178.31619 178.57783 178.96981 179.58831-179.70409 D20 -61.68270 -61.46710 -61.13377 -60.55962 -59.89758 D21 58.09355 58.37071 58.77132 59.41703 60.14761 D22 -60.08462 -59.90160 -59.52518 -58.91150 -58.16539 D23 59.91649 60.05347 60.37125 60.94058 61.64112 D24 179.69273 179.89128-179.72366-179.08277-178.31369 D25 55.24590 55.48697 55.92002 56.57263 57.34540 D26 175.24701 175.44204 175.81645 176.42470 177.15191 D27 -64.97674 -64.72015 -64.27846 -63.59865 -62.80290 81 82 83 84 85 Eigenvalues -- -158.45658-158.45669-158.45672-158.45666-158.45651 R1 1.53333 1.53324 1.53318 1.53313 1.53309 R2 1.09612 1.09610 1.09609 1.09608 1.09607 R3 1.09722 1.09735 1.09748 1.09761 1.09771 R4 1.09618 1.09594 1.09574 1.09558 1.09543 R5 1.53821 1.53778 1.53757 1.53765 1.53803 R6 1.09856 1.09856 1.09853 1.09847 1.09839 R7 1.09945 1.09959 1.09972 1.09982 1.09991 R8 1.53360 1.53357 1.53351 1.53344 1.53340 R9 1.09854 1.09854 1.09852 1.09846 1.09837 R10 1.09948 1.09962 1.09973 1.09985 1.09994 R11 1.09613 1.09612 1.09611 1.09610 1.09609 R12 1.09724 1.09736 1.09750 1.09762 1.09773 R13 1.09628 1.09607 1.09586 1.09567 1.09548 A1 111.19964 111.13807 111.07450 111.01894 110.96049 A2 110.91038 110.97689 111.05539 111.13683 111.22872 A3 111.90821 111.91148 111.90280 111.87984 111.84986 A4 107.66087 107.64122 107.62008 107.59771 107.57226 A5 107.40493 107.40111 107.40056 107.40750 107.42188 A6 107.55429 107.56882 107.58358 107.59557 107.60256 A7 114.12390 114.27929 114.42550 114.56338 114.70193 A8 108.63978 108.76967 108.91455 109.07040 109.22277 A9 109.71687 109.56253 109.38152 109.17973 108.96251 A10 108.79389 108.70141 108.65047 108.62408 108.62957 A11 109.19850 109.15020 109.08823 109.02806 108.96135 A12 106.05096 106.05156 106.04555 106.03081 106.00738 A13 114.13889 114.31350 114.45470 114.59248 114.71839 A14 108.80678 108.72079 108.66497 108.63582 108.62837 A15 109.19899 109.13681 109.08653 109.02667 108.97263 A16 108.63290 108.75579 108.89892 109.05272 109.20766 A17 109.69389 109.53723 109.36302 109.16643 108.95648 A18 106.05178 106.04830 106.03494 106.01939 106.00022 A19 111.20200 111.13272 111.07425 111.01838 110.96269 A20 110.91952 110.98713 111.06497 111.14940 111.23810 A21 111.93589 111.95524 111.94518 111.91858 111.88235 A22 107.64794 107.62577 107.60224 107.58109 107.55936 A23 107.38320 107.37504 107.37745 107.38678 107.40340 A24 107.54715 107.55835 107.56924 107.57863 107.58685 D1 -178.85003-177.90701-177.05728-176.46441-176.18655 D2 -57.27669 -56.25230 -55.26114 -54.49054 -53.99330 D3 58.24532 59.25859 60.22396 60.95235 61.38595 D4 -59.07878 -58.15708 -57.32402 -56.74221 -56.47439 D5 62.49456 63.49763 64.47212 65.23166 65.71885 D6 178.01657 179.00852 179.95721-179.32545-178.90189 D7 61.03117 62.01927 62.91933 63.55702 63.87681 D8 -177.39550-176.32602-175.28453-174.46912-173.92995 D9 -61.87349 -60.81513 -59.79944 -59.02622 -58.55069 D10 -71.99986 -68.39987 -64.79987 -61.19991 -57.59998 D11 166.50120 169.88829 173.24902 176.57740 179.89485 D12 51.16732 54.63898 58.07285 61.46742 64.84041 D13 166.51191 169.90789 173.25952 176.58330 179.88570 D14 45.01296 48.19605 51.30841 54.36061 57.38053 D15 -70.32092 -67.05325 -63.86776 -60.74936 -57.67391 D16 51.18631 54.65803 58.07770 61.46539 64.82815 D17 -70.31263 -67.05380 -63.87341 -60.75730 -57.67702 D18 174.35348 177.69689-179.04958-175.86728-172.73146 D19 -178.80177-177.97036-177.24342-176.64600-176.16893 D20 -59.03918 -58.23666 -57.52645 -56.93677 -56.46538 D21 61.08664 61.96308 62.73407 63.37600 63.89453 D22 -57.20685 -56.27775 -55.42019 -54.65005 -53.97723 D23 62.55574 63.45596 64.29678 65.05918 65.72633 D24 -177.31844-176.34430-175.44270-174.62805-173.91377 D25 58.29979 59.20773 60.03349 60.76224 61.38194 D26 178.06238 178.94144 179.75045-179.52854-178.91450 D27 -61.81180 -60.85882 -59.98903 -59.21577 -58.55459 86 87 88 89 90 Eigenvalues -- -158.45627-158.45594-158.45553-158.45503-158.45446 R1 1.53309 1.53309 1.53314 1.53322 1.53334 R2 1.09607 1.09607 1.09607 1.09608 1.09610 R3 1.09779 1.09784 1.09787 1.09788 1.09784 R4 1.09532 1.09520 1.09509 1.09501 1.09493 R5 1.53871 1.53967 1.54091 1.54243 1.54413 R6 1.09828 1.09815 1.09800 1.09785 1.09769 R7 1.09998 1.10005 1.10007 1.10003 1.09996 R8 1.53335 1.53332 1.53330 1.53330 1.53333 R9 1.09826 1.09812 1.09798 1.09783 1.09768 R10 1.10001 1.10004 1.10005 1.10000 1.09994 R11 1.09608 1.09608 1.09609 1.09609 1.09611 R12 1.09779 1.09783 1.09786 1.09784 1.09780 R13 1.09532 1.09518 1.09505 1.09499 1.09493 A1 110.90758 110.85051 110.79249 110.72763 110.65570 A2 111.32857 111.43016 111.53052 111.63406 111.72951 A3 111.80831 111.76327 111.72357 111.68623 111.66749 A4 107.54906 107.52840 107.50164 107.47833 107.45149 A5 107.44100 107.46503 107.48894 107.51311 107.53080 A6 107.60058 107.59745 107.59706 107.59430 107.59768 A7 114.83065 114.96398 115.09847 115.26087 115.42641 A8 109.36973 109.50559 109.62076 109.70587 109.75313 A9 108.74064 108.50847 108.28225 108.06343 107.86662 A10 108.65153 108.69679 108.75145 108.79656 108.84588 A11 108.90344 108.84016 108.78770 108.74566 108.71868 A12 105.97760 105.94472 105.90302 105.85127 105.79129 A13 114.83076 114.93887 115.07461 115.23177 115.41141 A14 108.64426 108.67615 108.72642 108.77097 108.82563 A15 108.92007 108.87241 108.82403 108.77953 108.74306 A16 109.35942 109.50318 109.62023 109.70758 109.75679 A17 108.74167 108.52389 108.29651 108.08059 107.87179 A18 105.97752 105.94772 105.90441 105.85678 105.79559 A19 110.91376 110.86505 110.80139 110.74025 110.66336 A20 111.32455 111.41048 111.50290 111.60060 111.70560 A21 111.82813 111.77282 111.73069 111.68683 111.66310 A22 107.54466 107.53089 107.51150 107.49069 107.46051 A23 107.42710 107.45472 107.48212 107.50651 107.52724 A24 107.59542 107.60060 107.60642 107.61018 107.61422 D1 -176.00594-176.05068-176.24796-176.58991-177.00047 D2 -53.58034 -53.36484 -53.30222 -53.39786 -53.58229 D3 61.72152 61.84364 61.79411 61.56227 61.22415 D4 -56.29216 -56.33379 -56.53726 -56.88364 -57.31339 D5 66.13345 66.35204 66.40848 66.30841 66.10479 D6 -178.56469-178.43948-178.49519-178.73146-179.08877 D7 64.09715 64.09092 63.92917 63.62530 63.25328 D8 -173.47724-173.22324-173.12509-173.18265-173.32854 D9 -58.17538 -58.01477 -58.02876 -58.22252 -58.52210 D10 -54.00004 -50.40009 -46.80016 -43.20017 -39.60013 D11 -176.79333-173.48192-170.17118-166.83418-163.47314 D12 68.19857 71.55355 74.91443 78.30770 81.73146 D13 -176.81229-173.51885-170.20856-166.87325-163.49547 D14 60.39442 63.39932 66.42042 69.49274 72.63152 D15 -54.61368 -51.56521 -48.49397 -45.36538 -42.16388 D16 68.18448 71.52630 74.88468 78.27957 81.71643 D17 -54.60881 -51.55553 -48.48634 -45.35444 -42.15658 D18 -169.61692-166.52006-163.40073-160.21256-156.95198 D19 -175.85914-175.72093-175.87662-176.25352-176.80323 D20 -56.14946 -56.00420 -56.16578 -56.54533 -57.11539 D21 64.24408 64.41748 64.29837 63.96111 63.45277 D22 -53.45093 -53.08219 -52.98176 -53.11552 -53.42026 D23 66.25875 66.63453 66.72908 66.59267 66.26757 D24 -173.34771-172.94379-172.80677-172.90088-173.16427 D25 61.84581 62.13702 62.12376 61.86143 61.39598 D26 -178.44450-178.14626-178.16541-178.43037-178.91619 D27 -58.05096 -57.72458 -57.70126 -57.92393 -58.34803 91 92 93 94 95 Eigenvalues -- -158.45385-158.45320-158.45253-158.45186-158.45122 R1 1.53349 1.53366 1.53385 1.53406 1.53427 R2 1.09611 1.09612 1.09614 1.09615 1.09617 R3 1.09776 1.09766 1.09753 1.09737 1.09720 R4 1.09488 1.09484 1.09482 1.09483 1.09486 R5 1.54604 1.54808 1.55022 1.55239 1.55446 R6 1.09752 1.09735 1.09721 1.09709 1.09701 R7 1.09983 1.09969 1.09950 1.09927 1.09901 R8 1.53342 1.53353 1.53368 1.53382 1.53398 R9 1.09754 1.09739 1.09727 1.09715 1.09705 R10 1.09983 1.09968 1.09948 1.09924 1.09899 R11 1.09613 1.09614 1.09616 1.09617 1.09619 R12 1.09773 1.09765 1.09753 1.09737 1.09719 R13 1.09491 1.09490 1.09489 1.09490 1.09492 A1 110.59181 110.52755 110.46477 110.39729 110.33235 A2 111.82193 111.90489 111.97880 112.04424 112.09692 A3 111.63651 111.61576 111.61018 111.62999 111.67088 A4 107.42815 107.40917 107.38745 107.36734 107.34822 A5 107.55349 107.57148 107.58036 107.57729 107.56634 A6 107.60037 107.60290 107.60900 107.61217 107.61051 A7 115.59236 115.75385 115.91164 116.07756 116.24360 A8 109.77400 109.75912 109.70385 109.60547 109.47317 A9 107.68884 107.53680 107.42105 107.34106 107.30093 A10 108.89292 108.94293 108.99091 109.03338 109.05813 A11 108.69812 108.68739 108.68482 108.68902 108.70191 A12 105.73390 105.67862 105.62596 105.57097 105.52033 A13 115.59578 115.77397 115.94701 116.11079 116.27307 A14 108.87529 108.92625 108.97687 109.02359 109.06146 A15 108.71468 108.69617 108.68068 108.67036 108.66608 A16 109.77315 109.75266 109.69452 109.59868 109.46996 A17 107.68634 107.53292 107.41609 107.34340 107.30848 A18 105.73531 105.67522 105.61972 105.56748 105.51552 A19 110.59039 110.52000 110.45389 110.39367 110.33518 A20 111.81224 111.90917 111.99519 112.06045 112.10518 A21 111.64418 111.63766 111.63899 111.65396 111.68408 A22 107.43148 107.40596 107.37974 107.35849 107.33955 A23 107.54245 107.55203 107.55898 107.55928 107.56025 A24 107.61155 107.60534 107.60109 107.59976 107.59933 D1 -177.54237-178.12109-178.68119-179.19653-179.70640 D2 -53.92045 -54.32273 -54.74443 -55.15809 -55.61848 D3 60.73237 60.17506 59.60107 59.03052 58.42328 D4 -57.86678 -58.45812 -59.03939 -59.58274 -60.12610 D5 65.75513 65.34024 64.89737 64.45570 63.96181 D6 -179.59205 179.83803 179.24287 178.64430 178.00357 D7 62.74613 62.20144 61.67581 61.19643 60.71701 D8 -173.63196-174.00020-174.38744-174.76513-175.19508 D9 -58.97913 -59.50242 -60.04194 -60.57652 -61.15332 D10 -36.00018 -32.40014 -28.80013 -25.20015 -21.60016 D11 -160.07007-156.61599-153.10873-149.54163-145.92228 D12 85.19456 88.70253 92.25686 95.86653 99.52957 D13 -160.08295-156.62330-153.10633-149.53386-145.90157 D14 75.84715 79.16085 82.58507 86.12466 89.77631 D15 -38.88822 -35.52063 -32.04934 -28.46718 -24.77184 D16 85.18281 88.68704 92.24224 95.85501 99.52721 D17 -38.88709 -35.52881 -32.06636 -28.48647 -24.79491 D18 -153.62246-150.21029-146.70077-143.07831-139.34305 D19 -177.41440-178.01808-178.62025-179.21167-179.83006 D20 -57.74196 -58.36144 -58.98475 -59.60084 -60.25338 D21 62.88392 62.31963 61.75208 61.19072 60.59052 D22 -53.81421 -54.23223 -54.68327 -55.16680 -55.71789 D23 65.85823 65.42441 64.95223 64.44403 63.85878 D24 -173.51589-173.89451-174.31094-174.76441-175.29732 D25 60.83848 60.25616 59.64752 59.01554 58.32061 D26 -179.48908 179.91280 179.28301 178.62637 177.89728 D27 -58.86320 -59.40612 -59.98016 -60.58207 -61.25882 96 97 98 99 100 Eigenvalues -- -158.45061-158.45007-158.44962-158.44927-158.44905 R1 1.53448 1.53464 1.53477 1.53489 1.53495 R2 1.09619 1.09620 1.09622 1.09623 1.09623 R3 1.09701 1.09679 1.09655 1.09630 1.09604 R4 1.09493 1.09505 1.09520 1.09538 1.09558 R5 1.55645 1.55820 1.55969 1.56081 1.56157 R6 1.09697 1.09697 1.09701 1.09709 1.09720 R7 1.09873 1.09843 1.09813 1.09785 1.09758 R8 1.53415 1.53435 1.53453 1.53469 1.53480 R9 1.09699 1.09696 1.09698 1.09705 1.09717 R10 1.09871 1.09843 1.09815 1.09787 1.09761 R11 1.09620 1.09621 1.09623 1.09624 1.09625 R12 1.09699 1.09676 1.09651 1.09626 1.09598 R13 1.09496 1.09504 1.09516 1.09532 1.09551 A1 110.27363 110.22633 110.19075 110.16608 110.15278 A2 112.13751 112.15862 112.15884 112.14243 112.10543 A3 111.72397 111.78465 111.85368 111.92533 111.99590 A4 107.33351 107.32593 107.32666 107.33411 107.35582 A5 107.54486 107.51793 107.48538 107.45318 107.41538 A6 107.60811 107.60464 107.59948 107.59086 107.58485 A7 116.40018 116.53199 116.64290 116.72976 116.78515 A8 109.30563 109.10493 108.88116 108.63129 108.35693 A9 107.30759 107.36782 107.47320 107.62838 107.83550 A10 109.07229 109.07781 109.06684 109.04696 109.00931 A11 108.72388 108.75552 108.79724 108.84330 108.89961 A12 105.47094 105.42857 105.39462 105.36845 105.35782 A13 116.41161 116.52917 116.63099 116.70507 116.76572 A14 109.08593 109.09546 109.08890 109.06477 109.01766 A15 108.67989 108.71454 108.75920 108.81241 108.88213 A16 109.30730 109.10924 108.88707 108.64156 108.36987 A17 107.32108 107.38676 107.49492 107.65561 107.85588 A18 105.47334 105.43158 105.39572 105.37122 105.35457 A19 110.28790 110.24751 110.21299 110.18999 110.16699 A20 112.13177 112.14056 112.13544 112.11376 112.08048 A21 111.72337 111.77340 111.83186 111.89576 111.96816 A22 107.32797 107.32410 107.32574 107.33424 107.35732 A23 107.55140 107.53513 107.51060 107.47995 107.43509 A24 107.59899 107.59858 107.60044 107.60131 107.60506 D1 179.91329 179.62145 179.49205 179.45620 179.71213 D2 -56.00070 -56.35318 -56.60086 -56.80671 -56.78757 D3 57.90337 57.43320 57.08948 56.80871 56.78418 D4 -60.53813 -60.85775 -61.01014 -61.06397 -60.81374 D5 63.54787 63.16762 62.89695 62.67312 62.68655 D6 177.45194 176.95400 176.58729 176.28853 176.25830 D7 60.36833 60.10251 59.99298 59.96763 60.23422 D8 -175.54566-175.87212-176.09993-176.29528-176.26549 D9 -61.64160 -62.08574 -62.40959 -62.67986 -62.69373 D10 -18.00018 -14.40017 -10.80015 -7.20017 -3.60019 D11 -142.22822-138.45789-134.62952-130.73423-126.77495 D12 103.25320 107.04939 110.89980 114.80846 118.77526 D13 -142.20592-138.43944-134.61209-130.72404-126.76506 D14 93.56604 97.50284 101.55853 105.74190 110.06018 D15 -20.95253 -16.98988 -12.91215 -8.71541 -4.38961 D16 103.26206 107.05884 110.90990 114.81489 118.77640 D17 -20.96598 -16.99888 -12.91947 -8.71918 -4.39836 D18 -135.48455-131.49160-127.39015-123.17649-118.84815 D19 179.66677 179.35522 179.18757 179.15660 179.53380 D20 -60.78575 -61.12377 -61.31603 -61.36596 -60.99684 D21 60.10445 59.80780 59.65607 59.63752 60.03955 D22 -56.21873 -56.59413 -56.87963 -57.09218 -56.95828 D23 63.32875 62.92688 62.61677 62.38526 62.51107 D24 -175.78105-176.14155-176.41113-176.61126-176.45253 D25 57.69602 57.20769 56.82603 56.54535 56.62634 D26 177.24350 176.72870 176.32243 176.02280 176.09570 D27 -61.86630 -62.33973 -62.70547 -62.97372 -62.86791 101 Eigenvalues -- -158.44897 R1 1.53499 R2 1.09625 R3 1.09579 R4 1.09581 R5 1.56182 R6 1.09736 R7 1.09737 R8 1.53483 R9 1.09737 R10 1.09735 R11 1.09626 R12 1.09574 R13 1.09573 A1 110.14747 A2 112.06140 A3 112.05636 A4 107.37791 A5 107.38177 A6 107.58419 A7 116.81042 A8 108.08609 A9 108.08272 A10 108.95315 A11 108.95796 A12 105.35198 A13 116.77800 A14 108.95489 A15 108.94544 A16 108.10547 A17 108.10532 A18 105.35701 A19 110.16641 A20 112.03097 A21 112.02574 A22 107.38831 A23 107.39510 A24 107.60589 D1 -180.03743 D2 -56.81627 D3 56.73775 D4 -60.56769 D5 62.65347 D6 176.20749 D7 60.49124 D8 -176.28760 D9 -62.73358 D10 -0.00014 D11 -122.77760 D12 122.76937 D13 -122.77401 D14 114.44853 D15 -0.00450 D16 122.77317 D17 -0.00429 D18 -114.45733 D19 179.90950 D20 -60.61471 D21 60.42857 D22 -56.87456 D23 62.60123 D24 -176.35550 D25 56.70627 D26 176.18206 D27 -62.77467 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503257 0.004191 1.016964 2 6 0 0.610499 0.002321 -0.039325 3 6 0 2.080836 -0.002172 0.487323 4 6 0 2.269779 -0.004280 2.010475 5 1 0 3.337521 -0.009027 2.258848 6 1 0 1.828142 0.881461 2.480657 7 1 0 1.820527 -0.887021 2.479058 8 1 0 2.608212 0.869459 0.079470 9 1 0 2.603338 -0.875874 0.077667 10 1 0 0.462069 -0.869256 -0.689349 11 1 0 0.466652 0.876035 -0.687521 12 1 0 -1.485431 0.008007 0.530059 13 1 0 -0.460851 -0.881095 1.661350 14 1 0 -0.455225 0.887250 1.664029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534992 0.000000 3 C 2.637820 1.561816 0.000000 4 C 2.945652 2.637221 1.534828 0.000000 5 H 4.036586 3.566284 2.172005 1.096259 0.000000 6 H 2.889190 2.933573 2.195004 1.095742 1.766463 7 H 2.886512 2.932123 2.194931 1.095732 1.766532 8 H 3.362859 2.181032 1.097365 2.146331 2.460349 9 H 3.362696 2.180899 1.097352 2.146319 2.459268 10 H 2.146222 1.097365 2.181009 3.362299 4.207147 11 H 2.146184 1.097373 2.181077 3.362352 4.207888 12 H 1.096247 2.171900 3.566537 4.036507 5.123462 13 H 1.095793 2.195566 2.934453 2.889123 3.942732 14 H 1.095807 2.195513 2.933822 2.887992 3.942340 6 7 8 9 10 6 H 0.000000 7 H 1.768499 0.000000 8 H 2.524748 3.076311 0.000000 9 H 3.076283 2.525786 1.745340 0.000000 10 H 3.870414 3.447394 2.867079 2.274509 0.000000 11 H 3.448339 3.868924 2.274774 2.867076 1.745298 12 H 3.943034 3.940689 4.207498 4.207604 2.459532 13 H 3.002891 2.423503 3.871166 3.449251 2.525413 14 H 2.425011 2.998559 3.449027 3.870395 3.076545 11 12 13 14 11 H 0.000000 12 H 2.458984 0.000000 13 H 3.076519 1.766377 0.000000 14 H 2.525821 1.766431 1.768356 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9770669 5.1948978 3.9782435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17628 -10.17611 -10.16925 -10.16922 -0.78237 Alpha occ. eigenvalues -- -0.71350 -0.63913 -0.55580 -0.45921 -0.44252 Alpha occ. eigenvalues -- -0.40332 -0.38453 -0.37215 -0.36076 -0.32322 Alpha occ. eigenvalues -- -0.31812 -0.30490 Alpha virt. eigenvalues -- 0.08531 0.12825 0.12957 0.15133 0.15362 Alpha virt. eigenvalues -- 0.16698 0.18670 0.20038 0.20160 0.20855 Alpha virt. eigenvalues -- 0.25818 0.25958 0.31518 0.50901 0.51343 Alpha virt. eigenvalues -- 0.53084 0.59127 0.60032 0.60251 0.64693 Alpha virt. eigenvalues -- 0.65979 0.67812 0.73687 0.85419 0.86361 Alpha virt. eigenvalues -- 0.87638 0.87876 0.88134 0.88637 0.91489 Alpha virt. eigenvalues -- 0.91902 0.96730 0.97390 1.00891 1.01290 Alpha virt. eigenvalues -- 1.03202 1.35247 1.36673 1.42921 1.46090 Alpha virt. eigenvalues -- 1.65531 1.76176 1.81885 1.84592 1.92458 Alpha virt. eigenvalues -- 1.95329 1.99954 2.03837 2.08528 2.18982 Alpha virt. eigenvalues -- 2.24373 2.28809 2.31130 2.38015 2.38337 Alpha virt. eigenvalues -- 2.44179 2.53600 2.64655 2.72700 4.10271 Alpha virt. eigenvalues -- 4.27596 4.32664 4.56617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051224 0.383906 -0.042715 -0.011042 0.000293 0.001192 2 C 0.383906 4.958719 0.365109 -0.042769 0.004505 -0.004034 3 C -0.042715 0.365109 4.958558 0.383918 -0.029515 -0.034215 4 C -0.011042 -0.042769 0.383918 5.051125 0.373351 0.379406 5 H 0.000293 0.004505 -0.029515 0.373351 0.582202 -0.031967 6 H 0.001192 -0.004034 -0.034215 0.379406 -0.031967 0.577427 7 H 0.001209 -0.004075 -0.034230 0.379399 -0.031953 -0.033656 8 H 0.002711 -0.036387 0.381341 -0.040769 -0.003064 -0.004578 9 H 0.002711 -0.036399 0.381350 -0.040776 -0.003099 0.005286 10 H -0.040784 0.381335 -0.036384 0.002711 -0.000126 -0.000084 11 H -0.040788 0.381332 -0.036379 0.002712 -0.000126 0.000402 12 H 0.373362 -0.029513 0.004501 0.000293 -0.000008 -0.000040 13 H 0.379373 -0.034185 -0.004030 0.001183 -0.000040 0.000168 14 H 0.379372 -0.034188 -0.004053 0.001203 -0.000040 0.001380 7 8 9 10 11 12 1 C 0.001209 0.002711 0.002711 -0.040784 -0.040788 0.373362 2 C -0.004075 -0.036387 -0.036399 0.381335 0.381332 -0.029513 3 C -0.034230 0.381341 0.381350 -0.036384 -0.036379 0.004501 4 C 0.379399 -0.040769 -0.040776 0.002711 0.002712 0.000293 5 H -0.031953 -0.003064 -0.003099 -0.000126 -0.000126 -0.000008 6 H -0.033656 -0.004578 0.005286 -0.000084 0.000402 -0.000040 7 H 0.577404 0.005286 -0.004545 0.000404 -0.000083 -0.000040 8 H 0.005286 0.608679 -0.039900 0.004352 -0.011389 -0.000126 9 H -0.004545 -0.039900 0.608691 -0.011393 0.004353 -0.000126 10 H 0.000404 0.004352 -0.011393 0.608687 -0.039901 -0.003078 11 H -0.000083 -0.011389 0.004353 -0.039901 0.608685 -0.003094 12 H -0.000040 -0.000126 -0.000126 -0.003078 -0.003094 0.582203 13 H 0.001388 -0.000084 0.000402 -0.004565 0.005283 -0.031972 14 H 0.000167 0.000402 -0.000083 0.005283 -0.004550 -0.031966 13 14 1 C 0.379373 0.379372 2 C -0.034185 -0.034188 3 C -0.004030 -0.004053 4 C 0.001183 0.001203 5 H -0.000040 -0.000040 6 H 0.000168 0.001380 7 H 0.001388 0.000167 8 H -0.000084 0.000402 9 H 0.000402 -0.000083 10 H -0.004565 0.005283 11 H 0.005283 -0.004550 12 H -0.031972 -0.031966 13 H 0.577454 -0.033683 14 H -0.033683 0.577446 Mulliken charges: 1 1 C -0.440023 2 C -0.253356 3 C -0.253255 4 C -0.439946 5 H 0.139585 6 H 0.143312 7 H 0.143323 8 H 0.133527 9 H 0.133527 10 H 0.133544 11 H 0.133542 12 H 0.139602 13 H 0.143307 14 H 0.143310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013804 2 C 0.013730 3 C 0.013800 4 C -0.013726 Electronic spatial extent (au): = 624.6493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0238 Y= 0.0000 Z= -0.0674 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2875 YY= -27.6650 ZZ= -28.5966 XY= 0.0019 XZ= 0.0021 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1045 YY= 0.5180 ZZ= -0.4136 XY= 0.0019 XZ= 0.0021 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.7563 YYY= 0.0004 ZZZ= -77.9298 XYY= -30.4874 XXY= 0.0010 XXZ= -26.1323 XZZ= -31.8161 YZZ= 0.0035 YYZ= -24.9916 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.2902 YYYY= -55.6724 ZZZZ= -313.6857 XXXY= 0.3171 XXXZ= -107.8093 YYYX= 0.3618 YYYZ= 0.1348 ZZZX= -113.9703 ZZZY= 0.1508 XXYY= -92.6979 XXZZ= -137.5533 YYZZ= -57.7135 XXYZ= 0.0303 YYXZ= -37.3861 ZZXY= 0.1342 N-N= 1.319141447486D+02 E-N=-6.292065378077D+02 KE= 1.567871211649D+02 B after Tr= -0.755189 0.007627 1.978938 Rot= 0.000006 0.936340 -0.001495 0.351092 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.5349923 B2=1.56181605 B3=1.53482795 B4=1.09625916 B5=1.09574205 B6=1.09573225 B7=1.0973651 B8=1.09735202 B9=1.09736485 B10=1.0973732 B11=1.09624654 B12=1.09579334 B13=1.09580663 A1=116.81041992 A2=116.7779958 A3=110.16640595 A4=112.03096654 A5=112.02573736 A6=108.95488781 A7=108.94544236 A8=108.08608816 A9=108.08271714 A10=110.14747173 A11=112.0614023 A12=112.05636336 D1=-0.00013681 D2=179.90950465 D3=-60.61470946 D4=60.42856719 D5=-122.77759805 D6=122.7693669 D7=123.22116265 D8=-123.22481204 D9=179.96256545 D10=-60.56769312 D11=60.49123659 1\1\GINC-COMPUTE-0-8\Scan\RB3LYP\6-31G(d)\C4H10\BESSELMAN\25-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\C 4H10 n-butane\\0,1\C,-0.1811672783,0.0001465904,0.1579533586\C,0.93258 82632,-0.0017237845,-0.8983356365\C,2.4029253237,-0.0062168774,-0.3716 876303\C,2.5918688959,-0.0083243255,1.1514646053\H,3.6596107569,-0.013 0715494,1.3998371463\H,2.1502316965,0.8774163651,1.6216461263\H,2.1426 167788,-0.8910657894,1.6200467312\H,2.9303014717,0.8654141053,-0.77954 05454\H,2.9254277421,-0.8799183999,-0.7813439847\H,0.7841582768,-0.873 3007651,-1.5483600414\H,0.7887415587,0.871990725,-1.5465323791\H,-1.16 33408818,0.0039626928,-0.3289520897\H,-0.1387611494,-0.8851393862,0.80 23395118\H,-0.1331351498,0.8832052794,0.8050178286\\Version=EM64L-G09R evD.01\HF=-158.4489748,-158.4490499,-158.44927,-158.4496181,-158.45007 3,-158.4506142,-158.4512188,-158.4518635,-158.4525289,-158.4531968,-15 8.4538482,-158.4544647,-158.4550288,-158.4555257,-158.4559421,-158.456 2704,-158.4565097,-158.4566579,-158.4567149,-158.4566867,-158.4565789, -158.4563941,-158.4561362,-158.4558137,-158.4554374,-158.4550242,-158. 4545963,-158.4541735,-158.4537731,-158.4534154,-158.4531184,-158.45289 32,-158.4527488,-158.4526951,-158.4527388,-158.4528789,-158.4531107,-1 58.4534245,-158.453806,-158.4542384,-158.454706,-158.4551935,-158.4556 849,-158.4561637,-158.4566134,-158.4570204,-158.4573727,-158.4576605,- 158.457874,-158.4580051,-158.4580491,-158.4580051,-158.457874,-158.457 6605,-158.457373,-158.4570202,-158.4566132,-158.4561637,-158.4556849,- 158.4551936,-158.454706,-158.4542383,-158.4538059,-158.4534244,-158.45 31105,-158.4528788,-158.4527387,-158.452695,-158.4527487,-158.4528931, -158.4531182,-158.4534154,-158.4537731,-158.4541735,-158.4545963,-158. 4550242,-158.4554375,-158.4558137,-158.4561363,-158.4563943,-158.45657 93,-158.4566871,-158.4567152,-158.4566583,-158.4565101,-158.4562708,-1 58.4559426,-158.4555261,-158.455029,-158.4544646,-158.4538481,-158.453 1965,-158.4525287,-158.4518634,-158.4512188,-158.4506142,-158.450073,- 158.4496181,-158.4492699,-158.44905,-158.4489748\RMSD=8.035e-09,2.602e -09,4.015e-09,3.373e-09,4.790e-09,4.808e-09,6.541e-09,4.247e-09,8.692e -09,7.144e-09,4.370e-09,2.616e-09,4.367e-09,6.368e-09,7.171e-09,5.249e -09,6.526e-09,3.896e-09,9.396e-09,2.946e-09,3.668e-09,3.568e-09,2.638e -09,9.058e-09,3.772e-09,2.028e-09,4.434e-09,3.467e-09,3.543e-09,3.537e -09,7.719e-09,9.999e-09,2.818e-09,5.746e-09,4.320e-09,2.738e-09,3.545e -09,7.725e-09,3.559e-09,7.203e-09,8.299e-09,7.815e-09,7.760e-09,8.411e -09,4.505e-09,7.544e-09,5.098e-09,3.719e-09,5.997e-09,8.843e-09,7.604e -09,9.243e-09,9.683e-09,8.855e-09,6.976e-09,4.117e-09,3.680e-09,4.153e -09,7.626e-09,2.273e-09,5.175e-09,5.510e-09,5.466e-09,9.053e-09,2.680e -09,3.177e-09,8.944e-09,3.591e-09,2.843e-09,7.629e-09,8.775e-09,9.236e -09,6.206e-09,3.475e-09,5.577e-09,6.471e-09,6.070e-09,5.470e-09,5.909e -09,4.714e-09,7.486e-09,4.332e-09,5.339e-09,4.748e-09,3.669e-09,3.963e -09,6.008e-09,6.929e-09,7.911e-09,4.664e-09,5.665e-09,5.414e-09,5.968e -09,7.580e-09,7.209e-09,6.091e-09,1.593e-09,5.818e-09,7.639e-09,5.321e -09,7.546e-09\PG=C01 [X(C4H10)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 1 hours 4 minutes 30.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 20:21:44 2017.