Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/115083/Gau-24196.inp" -scrdir="/scratch/webmo-13362/115083/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24197. 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 27-Apr-2017 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C4H10 eclipsed butane C2v ------------------------- 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 1.53479 B2 1.56173 B3 1.53479 B4 1.09626 B5 1.09576 B6 1.09576 B7 1.09727 B8 1.09727 B9 1.09727 B10 1.09727 B11 1.09626 B12 1.09576 B13 1.09576 A1 116.80538 A2 116.80538 A3 110.1446 A4 112.07384 A5 112.07384 A6 108.96499 A7 108.96499 A8 108.10178 A9 108.10178 A10 110.1446 A11 112.07384 A12 112.07384 D1 120. D2 -180. D3 -60.52642 D4 60.52642 D5 -117.19907 D6 -2.80093 D7 123.24615 D8 -123.24615 D9 180. D10 -60.52642 D11 60.52642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,12) 1.0963 estimate D2E/DX2 ! ! R3 R(1,13) 1.0958 estimate D2E/DX2 ! ! R4 R(1,14) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.5617 estimate D2E/DX2 ! ! R6 R(2,10) 1.0973 estimate D2E/DX2 ! ! R7 R(2,11) 1.0973 estimate D2E/DX2 ! ! R8 R(3,4) 1.5348 estimate D2E/DX2 ! ! R9 R(3,8) 1.0973 estimate D2E/DX2 ! ! R10 R(3,9) 1.0973 estimate D2E/DX2 ! ! R11 R(4,5) 1.0963 estimate D2E/DX2 ! ! R12 R(4,6) 1.0958 estimate D2E/DX2 ! ! R13 R(4,7) 1.0958 estimate D2E/DX2 ! ! A1 A(2,1,12) 110.1446 estimate D2E/DX2 ! ! A2 A(2,1,13) 112.0738 estimate D2E/DX2 ! ! A3 A(2,1,14) 112.0738 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.3761 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.3761 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.5629 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.8054 estimate D2E/DX2 ! ! A8 A(1,2,10) 108.1018 estimate D2E/DX2 ! ! A9 A(1,2,11) 108.1018 estimate D2E/DX2 ! ! A10 A(3,2,10) 108.965 estimate D2E/DX2 ! ! A11 A(3,2,11) 108.965 estimate D2E/DX2 ! ! A12 A(10,2,11) 105.2973 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.8054 estimate D2E/DX2 ! ! A14 A(2,3,8) 108.965 estimate D2E/DX2 ! ! A15 A(2,3,9) 108.965 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.1018 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.1018 estimate D2E/DX2 ! ! A18 A(8,3,9) 105.2973 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.1446 estimate D2E/DX2 ! ! A20 A(3,4,6) 112.0738 estimate D2E/DX2 ! ! A21 A(3,4,7) 112.0738 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.3761 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.3761 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.5629 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -56.7539 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 56.7539 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.5264 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 62.7197 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 176.2274 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.5264 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -176.2274 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -62.7197 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 120.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -117.1991 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -2.8009 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -2.8009 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 120.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -125.6019 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -117.1991 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 5.6019 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 120.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.5264 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.5264 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 56.7539 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 176.2274 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -62.7197 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -56.7539 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 62.7197 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -176.2274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.534786 3 6 0 1.393916 0.000000 2.239067 4 6 0 1.702793 1.186336 3.162522 5 1 0 2.703319 1.076216 3.596810 6 1 0 1.682100 2.141767 2.626419 7 1 0 0.991600 1.257744 3.993057 8 1 0 1.498299 -0.922964 2.823233 9 1 0 2.179607 -0.050709 1.474787 10 1 0 -0.571792 0.872255 1.875715 11 1 0 -0.571792 -0.872255 1.875715 12 1 0 -1.029197 0.000000 -0.377541 13 1 0 0.499618 0.884023 -0.411787 14 1 0 0.499618 -0.884023 -0.411787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534786 0.000000 3 C 2.637503 1.561734 0.000000 4 C 3.782650 2.637503 1.534786 0.000000 5 H 4.626361 3.566247 2.171691 1.096259 0.000000 6 H 3.783478 2.933989 2.195509 1.095757 1.766337 7 H 4.302290 2.933989 2.195509 1.095757 1.766337 8 H 3.326771 2.181022 1.097273 2.146178 2.459108 9 H 2.632158 2.181022 1.097273 2.146178 2.459108 10 H 2.146178 1.097273 2.181022 2.632158 3.705417 11 H 2.146178 1.097273 2.181022 3.326771 4.181514 12 H 1.096259 2.171691 3.566247 4.626361 5.557462 13 H 1.095757 2.195509 2.933989 3.783478 4.578436 14 H 1.095757 2.195509 2.933989 4.302290 4.976714 6 7 8 9 10 6 H 0.000000 7 H 1.768046 0.000000 8 H 3.076539 2.526009 0.000000 9 H 2.526009 3.076539 1.744510 0.000000 10 H 2.693556 2.660063 2.899289 2.929642 0.000000 11 H 3.837697 3.385887 2.277199 2.899289 1.744510 12 H 4.578436 4.976714 4.181514 3.705417 2.459108 13 H 3.494407 4.447962 3.837697 2.693556 2.526009 14 H 4.447962 4.922587 3.385887 2.660063 3.076539 11 12 13 14 11 H 0.000000 12 H 2.459108 0.000000 13 H 3.076539 1.766337 0.000000 14 H 2.526009 1.766337 1.768046 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363708 -1.856025 -0.324255 2 6 0 -0.363708 -0.690992 0.360677 3 6 0 0.363708 0.690992 0.360677 4 6 0 -0.363708 1.856025 -0.324255 5 1 0 0.240901 2.768269 -0.260677 6 1 0 -0.548107 1.659005 -1.386264 7 1 0 -1.330381 2.070761 0.144908 8 1 0 0.574677 0.982932 1.397147 9 1 0 1.346538 0.576658 -0.113643 10 1 0 -1.346538 -0.576658 -0.113643 11 1 0 -0.574677 -0.982932 1.397147 12 1 0 -0.240901 -2.768269 -0.260677 13 1 0 0.548107 -1.659005 -1.386264 14 1 0 1.330381 -2.070761 0.144908 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7165140 3.5753654 3.5675506 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3915364652 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.70D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.451687145 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17654 -10.17637 -10.17050 -10.17050 -0.78131 Alpha occ. eigenvalues -- -0.71899 -0.62885 -0.56889 -0.45305 -0.43054 Alpha occ. eigenvalues -- -0.41777 -0.39333 -0.36163 -0.36080 -0.32318 Alpha occ. eigenvalues -- -0.31581 -0.31291 Alpha virt. eigenvalues -- 0.09413 0.12549 0.13889 0.14749 0.16386 Alpha virt. eigenvalues -- 0.17089 0.17757 0.18235 0.19263 0.19308 Alpha virt. eigenvalues -- 0.24663 0.27918 0.29048 0.50979 0.52116 Alpha virt. eigenvalues -- 0.53075 0.57064 0.59006 0.60426 0.63745 Alpha virt. eigenvalues -- 0.67323 0.68163 0.73216 0.82173 0.83567 Alpha virt. eigenvalues -- 0.87400 0.88233 0.88577 0.90863 0.90878 Alpha virt. eigenvalues -- 0.93771 0.95867 0.96923 0.98679 0.98845 Alpha virt. eigenvalues -- 1.02503 1.20328 1.43060 1.47280 1.49766 Alpha virt. eigenvalues -- 1.64688 1.66235 1.75706 1.88705 1.89288 Alpha virt. eigenvalues -- 1.96093 1.98215 2.00270 2.10386 2.14189 Alpha virt. eigenvalues -- 2.26602 2.29442 2.30686 2.36967 2.39003 Alpha virt. eigenvalues -- 2.40776 2.56706 2.66878 2.68368 4.10860 Alpha virt. eigenvalues -- 4.21590 4.38226 4.52269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052574 0.378699 -0.032815 0.001603 -0.000120 0.000364 2 C 0.378699 4.962807 0.366704 -0.032815 0.004128 -0.003115 3 C -0.032815 0.366704 4.962807 0.378699 -0.029772 -0.035644 4 C 0.001603 -0.032815 0.378699 5.052574 0.373386 0.378621 5 H -0.000120 0.004128 -0.029772 0.373386 0.581960 -0.032104 6 H 0.000364 -0.003115 -0.035644 0.378621 -0.032104 0.578665 7 H -0.000012 -0.004229 -0.033813 0.377959 -0.032192 -0.033195 8 H 0.002780 -0.034350 0.377008 -0.041042 -0.003073 0.005308 9 H -0.006815 -0.048507 0.382262 -0.040141 -0.003254 -0.004227 10 H -0.040141 0.382262 -0.048507 -0.006815 0.000212 0.002516 11 H -0.041042 0.377008 -0.034350 0.002780 -0.000198 -0.000053 12 H 0.373386 -0.029772 0.004128 -0.000120 0.000002 -0.000030 13 H 0.378621 -0.035644 -0.003115 0.000364 -0.000030 0.000189 14 H 0.377959 -0.033813 -0.004229 -0.000012 0.000006 0.000014 7 8 9 10 11 12 1 C -0.000012 0.002780 -0.006815 -0.040141 -0.041042 0.373386 2 C -0.004229 -0.034350 -0.048507 0.382262 0.377008 -0.029772 3 C -0.033813 0.377008 0.382262 -0.048507 -0.034350 0.004128 4 C 0.377959 -0.041042 -0.040141 -0.006815 0.002780 -0.000120 5 H -0.032192 -0.003073 -0.003254 0.000212 -0.000198 0.000002 6 H -0.033195 0.005308 -0.004227 0.002516 -0.000053 -0.000030 7 H 0.579197 -0.004523 0.005263 0.002283 0.000501 0.000006 8 H -0.004523 0.608712 -0.038261 0.004057 -0.010145 -0.000198 9 H 0.005263 -0.038261 0.606262 0.003707 0.004057 0.000212 10 H 0.002283 0.004057 0.003707 0.606262 -0.038261 -0.003254 11 H 0.000501 -0.010145 0.004057 -0.038261 0.608712 -0.003073 12 H 0.000006 -0.000198 0.000212 -0.003254 -0.003073 0.581960 13 H 0.000014 -0.000053 0.002516 -0.004227 0.005308 -0.032104 14 H 0.000000 0.000501 0.002283 0.005263 -0.004523 -0.032192 13 14 1 C 0.378621 0.377959 2 C -0.035644 -0.033813 3 C -0.003115 -0.004229 4 C 0.000364 -0.000012 5 H -0.000030 0.000006 6 H 0.000189 0.000014 7 H 0.000014 0.000000 8 H -0.000053 0.000501 9 H 0.002516 0.002283 10 H -0.004227 0.005263 11 H 0.005308 -0.004523 12 H -0.032104 -0.032192 13 H 0.578665 -0.033195 14 H -0.033195 0.579197 Mulliken charges: 1 1 C -0.445040 2 C -0.249362 3 C -0.249362 4 C -0.445040 5 H 0.141049 6 H 0.142691 7 H 0.142742 8 H 0.133278 9 H 0.134643 10 H 0.134643 11 H 0.133278 12 H 0.141049 13 H 0.142691 14 H 0.142742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018559 2 C 0.018559 3 C 0.018559 4 C -0.018559 Electronic spatial extent (au): = 425.5360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0587 Tot= 0.0587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1849 YY= -28.4427 ZZ= -27.8972 XY= 0.2462 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0100 YY= -0.2678 ZZ= 0.2778 XY= 0.2462 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0980 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1266 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9637 XYZ= -0.3933 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.0585 YYYY= -422.2382 ZZZZ= -76.4905 XXXY= 19.8834 XXXZ= 0.0000 YYYX= 26.6312 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.8234 XXZZ= -27.9882 YYZZ= -85.0183 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9544 N-N= 1.293915364652D+02 E-N=-6.241346959159D+02 KE= 1.567737371821D+02 Symmetry A KE= 7.963227940671D+01 Symmetry B KE= 7.714145777544D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001665559 0.000145831 0.001309178 2 6 0.000110181 0.002589618 0.005947824 3 6 -0.000284625 -0.003259622 -0.005602564 4 6 -0.001702720 -0.000288559 -0.001235628 5 1 0.000063623 0.000319906 0.000265949 6 1 -0.000790966 0.000378079 -0.001157155 7 1 -0.001289837 -0.000446852 0.000018476 8 1 0.000157917 -0.000397903 -0.000228826 9 1 0.000807321 -0.000191034 -0.001136924 10 1 -0.000571030 0.001098580 0.000669256 11 1 -0.000251206 0.000039597 0.000413465 12 1 0.000014261 -0.000020769 -0.000420098 13 1 0.001091074 0.000774573 0.000563182 14 1 0.000980449 -0.000741446 0.000593865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947824 RMS 0.001588186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009703044 RMS 0.002341277 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00306 0.00306 0.03051 0.03051 Eigenvalues --- 0.04655 0.04655 0.05285 0.05285 0.05518 Eigenvalues --- 0.05518 0.09019 0.09019 0.12694 0.12694 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21951 0.21951 0.26677 0.28986 Eigenvalues --- 0.28986 0.33986 0.33986 0.33986 0.33986 Eigenvalues --- 0.34099 0.34099 0.34156 0.34156 0.34156 Eigenvalues --- 0.34156 Eigenvectors required to have negative eigenvalues: D14 D15 D13 D17 D18 1 0.33333 0.33333 0.33333 0.33333 0.33333 D11 D16 D12 D10 D8 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=2.303264326D-03 Lambda=-1.69394038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.11155272 RMS(Int)= 0.30015733 Iteration 2 RMS(Cart)= 0.11173246 RMS(Int)= 0.22517632 Iteration 3 RMS(Cart)= 0.11191848 RMS(Int)= 0.15020462 Iteration 4 RMS(Cart)= 0.11195888 RMS(Int)= 0.07528083 Iteration 5 RMS(Cart)= 0.11183615 RMS(Int)= 0.00464463 Iteration 6 RMS(Cart)= 0.00631856 RMS(Int)= 0.00001036 Iteration 7 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000097 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 -0.00205 0.00000 -0.00079 -0.00079 2.89953 R2 2.07163 0.00013 0.00000 0.00004 0.00004 2.07167 R3 2.07068 0.00091 0.00000 0.00030 0.00030 2.07098 R4 2.07068 0.00082 0.00000 0.00027 0.00027 2.07095 R5 2.95125 -0.00680 0.00000 -0.00286 -0.00286 2.94839 R6 2.07354 0.00138 0.00000 0.00046 0.00046 2.07400 R7 2.07354 0.00023 0.00000 0.00008 0.00008 2.07362 R8 2.90032 -0.00205 0.00000 -0.00079 -0.00079 2.89953 R9 2.07354 0.00023 0.00000 0.00008 0.00008 2.07362 R10 2.07354 0.00138 0.00000 0.00046 0.00046 2.07400 R11 2.07163 0.00013 0.00000 0.00004 0.00004 2.07167 R12 2.07068 0.00091 0.00000 0.00030 0.00030 2.07098 R13 2.07068 0.00082 0.00000 0.00027 0.00027 2.07095 A1 1.92239 0.00124 0.00000 0.00127 0.00127 1.92365 A2 1.95606 -0.00136 0.00000 -0.00114 -0.00114 1.95492 A3 1.95606 -0.00137 0.00000 -0.00117 -0.00117 1.95489 A4 1.87407 0.00041 0.00000 0.00068 0.00068 1.87475 A5 1.87407 0.00038 0.00000 0.00062 0.00062 1.87468 A6 1.87733 0.00082 0.00000 -0.00014 -0.00014 1.87718 A7 2.03864 -0.00970 0.00000 -0.00535 -0.00535 2.03328 A8 1.88673 0.00317 0.00000 0.00131 0.00130 1.88803 A9 1.88673 0.00319 0.00000 0.00169 0.00169 1.88842 A10 1.90180 0.00264 0.00000 0.00083 0.00083 1.90262 A11 1.90180 0.00289 0.00000 0.00140 0.00140 1.90319 A12 1.83778 -0.00149 0.00000 0.00071 0.00071 1.83849 A13 2.03864 -0.00970 0.00000 -0.00535 -0.00535 2.03328 A14 1.90180 0.00289 0.00000 0.00140 0.00140 1.90319 A15 1.90180 0.00264 0.00000 0.00083 0.00083 1.90262 A16 1.88673 0.00319 0.00000 0.00169 0.00169 1.88842 A17 1.88673 0.00317 0.00000 0.00131 0.00130 1.88803 A18 1.83778 -0.00149 0.00000 0.00071 0.00071 1.83849 A19 1.92239 0.00124 0.00000 0.00127 0.00127 1.92365 A20 1.95606 -0.00136 0.00000 -0.00114 -0.00114 1.95492 A21 1.95606 -0.00137 0.00000 -0.00117 -0.00117 1.95489 A22 1.87407 0.00041 0.00000 0.00068 0.00068 1.87475 A23 1.87407 0.00038 0.00000 0.00062 0.00062 1.87468 A24 1.87733 0.00082 0.00000 -0.00014 -0.00014 1.87718 D1 3.14159 0.00011 0.00000 0.00063 0.00063 -3.14096 D2 -0.99054 -0.00078 0.00000 -0.00106 -0.00106 -0.99160 D3 0.99054 0.00066 0.00000 0.00126 0.00126 0.99180 D4 -1.05639 0.00058 0.00000 0.00160 0.00160 -1.05478 D5 1.09467 -0.00031 0.00000 -0.00009 -0.00010 1.09457 D6 3.07575 0.00113 0.00000 0.00223 0.00223 3.07798 D7 1.05639 -0.00031 0.00000 -0.00024 -0.00024 1.05615 D8 -3.07575 -0.00120 0.00000 -0.00193 -0.00193 -3.07768 D9 -1.09467 0.00024 0.00000 0.00039 0.00039 -1.09428 D10 2.09440 -0.00013 0.00000 -1.00013 -1.00013 1.09426 D11 -2.04551 -0.00060 0.00000 -1.00066 -1.00066 -3.04617 D12 -0.04889 0.00058 0.00000 -0.99863 -0.99863 -1.04751 D13 -0.04889 0.00058 0.00000 -0.99863 -0.99863 -1.04751 D14 2.09440 0.00011 0.00000 -0.99915 -0.99915 1.09524 D15 -2.19217 0.00129 0.00000 -0.99713 -0.99713 3.09389 D16 -2.04551 -0.00060 0.00000 -1.00066 -1.00066 -3.04617 D17 0.09777 -0.00108 0.00000 -1.00118 -1.00118 -0.90341 D18 2.09440 0.00011 0.00000 -0.99915 -0.99915 1.09524 D19 3.14159 0.00011 0.00000 0.00063 0.00063 -3.14096 D20 -1.05639 0.00058 0.00000 0.00160 0.00160 -1.05478 D21 1.05639 -0.00031 0.00000 -0.00024 -0.00024 1.05615 D22 0.99054 0.00066 0.00000 0.00126 0.00126 0.99180 D23 3.07575 0.00113 0.00000 0.00223 0.00223 3.07798 D24 -1.09467 0.00024 0.00000 0.00039 0.00039 -1.09428 D25 -0.99054 -0.00078 0.00000 -0.00106 -0.00106 -0.99160 D26 1.09467 -0.00031 0.00000 -0.00009 -0.00010 1.09457 D27 -3.07575 -0.00120 0.00000 -0.00193 -0.00193 -3.07768 Item Value Threshold Converged? Maximum Force 0.009703 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 1.397258 0.001800 NO RMS Displacement 0.549808 0.001200 NO Predicted change in Energy= 1.041870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038135 0.326406 0.178426 2 6 0 -0.015674 -0.290243 1.582394 3 6 0 1.285062 -0.188043 2.437924 4 6 0 1.760103 1.226515 2.795190 5 1 0 2.677289 1.178268 3.393754 6 1 0 1.981756 1.822914 1.902885 7 1 0 1.014028 1.774304 3.381958 8 1 0 1.144914 -0.748349 3.370935 9 1 0 2.100492 -0.700257 1.911381 10 1 0 -0.842264 0.179111 2.131023 11 1 0 -0.296371 -1.346315 1.482320 12 1 0 -0.925093 0.197815 -0.329010 13 1 0 0.251518 1.400892 0.209708 14 1 0 0.804194 -0.144626 -0.447895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534366 0.000000 3 C 2.631504 1.560221 0.000000 4 C 3.259268 2.631504 1.534366 0.000000 5 H 4.246072 3.562246 2.172259 1.096283 0.000000 6 H 2.998493 2.925385 2.194447 1.095915 1.766925 7 H 3.648478 2.925930 2.194416 1.095900 1.766871 8 H 3.545726 2.180758 1.097312 2.147098 2.461818 9 H 2.882791 2.180482 1.097514 2.146959 2.461499 10 H 2.146959 1.097514 2.180482 2.882791 3.870407 11 H 2.147098 1.097312 2.180758 3.545726 4.343933 12 H 1.096283 2.172259 3.562246 4.246072 5.272325 13 H 1.095915 2.194447 2.925385 2.998493 4.008999 14 H 1.095900 2.194416 2.925930 3.648478 4.474013 6 7 8 9 10 6 H 0.000000 7 H 1.768196 0.000000 8 H 3.076828 2.526070 0.000000 9 H 2.525977 3.076759 1.745205 0.000000 10 H 3.275550 2.748690 2.519214 3.079179 0.000000 11 H 3.925653 3.881241 2.449843 2.519214 1.745205 12 H 4.008999 4.474013 4.343933 3.870407 2.461499 13 H 2.457372 3.283905 3.925653 3.275550 2.525977 14 H 3.283905 4.288833 3.881241 2.748690 3.076759 11 12 13 14 11 H 0.000000 12 H 2.461818 0.000000 13 H 3.076828 1.766925 0.000000 14 H 2.526070 1.766871 1.768196 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236568 -1.612371 -0.554871 2 6 0 -0.236568 -0.743376 0.617847 3 6 0 0.236568 0.743376 0.617847 4 6 0 -0.236568 1.612371 -0.554871 5 1 0 0.153876 2.631668 -0.452773 6 1 0 0.109052 1.223837 -1.519556 7 1 0 -1.329311 1.682693 -0.599186 8 1 0 -0.086289 1.221879 1.551064 9 1 0 1.333492 0.769503 0.642592 10 1 0 -1.333492 -0.769503 0.642592 11 1 0 0.086289 -1.221879 1.551064 12 1 0 -0.153876 -2.631668 -0.452773 13 1 0 -0.109052 -1.223837 -1.519556 14 1 0 1.329311 -1.682693 -0.599186 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4844272 4.4936858 3.8574677 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8669225968 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.06D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 0.000000 -0.008521 Ang= -0.98 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.455843888 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001952251 0.000931311 0.001392677 2 6 0.004446337 0.002517149 0.005365916 3 6 -0.004091060 -0.001152602 -0.006069080 4 6 -0.001670301 0.000151605 -0.001950714 5 1 -0.000024698 0.000272635 -0.000105128 6 1 -0.000015779 0.000034095 -0.000266481 7 1 -0.001364683 -0.000085827 0.000135682 8 1 -0.002440270 -0.000956627 -0.000184489 9 1 0.000182293 -0.001172347 -0.001966828 10 1 -0.000225783 0.001005310 0.002052904 11 1 0.001855660 -0.001288742 0.001341551 12 1 0.000149820 0.000207932 -0.000142514 13 1 0.000081120 0.000216866 0.000137158 14 1 0.001165093 -0.000680759 0.000259348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069080 RMS 0.001899171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013744547 RMS 0.002375918 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00007 0.00306 0.00306 0.03049 0.03051 Eigenvalues --- 0.04654 0.04655 0.05285 0.05285 0.05518 Eigenvalues --- 0.05518 0.08995 0.09019 0.12691 0.12694 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21933 0.21951 0.26587 0.28984 Eigenvalues --- 0.28986 0.33984 0.33986 0.33986 0.33986 Eigenvalues --- 0.34099 0.34099 0.34155 0.34156 0.34156 Eigenvalues --- 0.34156 Eigenvectors required to have negative eigenvalues: D15 D14 D18 D17 D12 1 -0.33764 -0.33587 -0.33587 -0.33409 -0.33250 D13 D11 D16 D10 D20 1 -0.33250 -0.33073 -0.33073 -0.32736 -0.01261 RFO step: Lambda0=7.207002757D-05 Lambda=-1.81691167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10970893 RMS(Int)= 0.01612644 Iteration 2 RMS(Cart)= 0.02547845 RMS(Int)= 0.00026267 Iteration 3 RMS(Cart)= 0.00031553 RMS(Int)= 0.00014116 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014116 ClnCor: largest displacement from symmetrization is 6.38D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89953 -0.00112 0.00000 -0.00441 -0.00441 2.89512 R2 2.07167 -0.00009 0.00000 -0.00012 -0.00012 2.07156 R3 2.07098 0.00023 0.00000 0.00107 0.00107 2.07205 R4 2.07095 0.00095 0.00000 0.00262 0.00262 2.07357 R5 2.94839 -0.01374 0.00000 -0.04449 -0.04449 2.90390 R6 2.07400 0.00163 0.00000 0.00449 0.00449 2.07849 R7 2.07362 0.00064 0.00000 0.00158 0.00158 2.07520 R8 2.89953 -0.00112 0.00000 -0.00441 -0.00441 2.89512 R9 2.07362 0.00064 0.00000 0.00158 0.00158 2.07520 R10 2.07400 0.00163 0.00000 0.00449 0.00449 2.07849 R11 2.07167 -0.00009 0.00000 -0.00012 -0.00012 2.07156 R12 2.07098 0.00023 0.00000 0.00107 0.00107 2.07205 R13 2.07095 0.00095 0.00000 0.00262 0.00262 2.07357 A1 1.92365 0.00072 0.00000 0.00706 0.00707 1.93072 A2 1.95492 -0.00009 0.00000 -0.00306 -0.00308 1.95183 A3 1.95489 -0.00136 0.00000 -0.00939 -0.00941 1.94548 A4 1.87475 -0.00013 0.00000 0.00217 0.00217 1.87692 A5 1.87468 0.00045 0.00000 0.00425 0.00427 1.87895 A6 1.87718 0.00046 0.00000 -0.00046 -0.00051 1.87668 A7 2.03328 -0.00670 0.00000 -0.03652 -0.03658 1.99671 A8 1.88803 0.00292 0.00000 0.01810 0.01790 1.90593 A9 1.88842 0.00341 0.00000 0.01673 0.01627 1.90469 A10 1.90262 0.00123 0.00000 0.00203 0.00221 1.90484 A11 1.90319 0.00017 0.00000 -0.00817 -0.00812 1.89507 A12 1.83849 -0.00046 0.00000 0.01279 0.01252 1.85101 A13 2.03328 -0.00670 0.00000 -0.03652 -0.03658 1.99671 A14 1.90319 0.00017 0.00000 -0.00817 -0.00812 1.89507 A15 1.90262 0.00123 0.00000 0.00203 0.00221 1.90484 A16 1.88842 0.00341 0.00000 0.01673 0.01627 1.90469 A17 1.88803 0.00292 0.00000 0.01810 0.01790 1.90593 A18 1.83849 -0.00046 0.00000 0.01279 0.01252 1.85101 A19 1.92365 0.00072 0.00000 0.00706 0.00707 1.93072 A20 1.95492 -0.00009 0.00000 -0.00306 -0.00308 1.95183 A21 1.95489 -0.00136 0.00000 -0.00939 -0.00941 1.94548 A22 1.87475 -0.00013 0.00000 0.00217 0.00217 1.87692 A23 1.87468 0.00045 0.00000 0.00425 0.00427 1.87895 A24 1.87718 0.00046 0.00000 -0.00046 -0.00051 1.87668 D1 -3.14096 -0.00044 0.00000 -0.01236 -0.01237 3.12986 D2 -0.99160 -0.00124 0.00000 -0.02122 -0.02139 -1.01299 D3 0.99180 0.00140 0.00000 0.01120 0.01136 1.00316 D4 -1.05478 -0.00017 0.00000 -0.00687 -0.00688 -1.06167 D5 1.09457 -0.00098 0.00000 -0.01573 -0.01591 1.07866 D6 3.07798 0.00166 0.00000 0.01669 0.01685 3.09482 D7 1.05615 -0.00060 0.00000 -0.01634 -0.01633 1.03982 D8 -3.07768 -0.00141 0.00000 -0.02520 -0.02535 -3.10303 D9 -1.09428 0.00123 0.00000 0.00721 0.00740 -1.08687 D10 1.09426 0.00018 0.00000 0.24417 0.24402 1.33829 D11 -3.04617 -0.00003 0.00000 0.23315 0.23322 -2.81295 D12 -1.04751 0.00017 0.00000 0.24502 0.24488 -0.80264 D13 -1.04751 0.00017 0.00000 0.24502 0.24488 -0.80264 D14 1.09524 -0.00004 0.00000 0.23400 0.23407 1.32931 D15 3.09389 0.00016 0.00000 0.24587 0.24573 -2.94357 D16 -3.04617 -0.00003 0.00000 0.23315 0.23322 -2.81295 D17 -0.90341 -0.00025 0.00000 0.22212 0.22241 -0.68100 D18 1.09524 -0.00004 0.00000 0.23400 0.23407 1.32931 D19 -3.14096 -0.00044 0.00000 -0.01236 -0.01237 3.12986 D20 -1.05478 -0.00017 0.00000 -0.00687 -0.00688 -1.06167 D21 1.05615 -0.00060 0.00000 -0.01634 -0.01633 1.03982 D22 0.99180 0.00140 0.00000 0.01120 0.01136 1.00316 D23 3.07798 0.00166 0.00000 0.01669 0.01685 3.09482 D24 -1.09428 0.00123 0.00000 0.00721 0.00740 -1.08687 D25 -0.99160 -0.00124 0.00000 -0.02122 -0.02139 -1.01299 D26 1.09457 -0.00098 0.00000 -0.01573 -0.01591 1.07866 D27 -3.07768 -0.00141 0.00000 -0.02520 -0.02535 -3.10303 Item Value Threshold Converged? Maximum Force 0.013745 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.350909 0.001800 NO RMS Displacement 0.130093 0.001200 NO Predicted change in Energy=-8.688880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067165 0.266907 0.159339 2 6 0 -0.020347 -0.228141 1.606542 3 6 0 1.308653 -0.177482 2.376332 4 6 0 1.714629 1.222857 2.846823 5 1 0 2.661985 1.185715 3.397132 6 1 0 1.848156 1.912993 2.005304 7 1 0 0.959177 1.657175 3.513683 8 1 0 1.234108 -0.842217 3.247252 9 1 0 2.107486 -0.592517 1.744373 10 1 0 -0.772858 0.364804 2.146823 11 1 0 -0.388264 -1.262812 1.611344 12 1 0 -0.909116 0.192951 -0.333720 13 1 0 0.386101 1.314588 0.105343 14 1 0 0.781214 -0.326431 -0.425576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532034 0.000000 3 C 2.579503 1.536679 0.000000 4 C 3.294017 2.579503 1.532034 0.000000 5 H 4.249777 3.521378 2.175281 1.096222 0.000000 6 H 3.047805 2.869628 2.190619 1.096481 1.768738 7 H 3.739004 2.855007 2.186702 1.097288 1.770710 8 H 3.482401 2.154686 1.098149 2.157725 2.484715 9 H 2.722839 2.163201 1.099891 2.159934 2.490219 10 H 2.159934 1.099891 2.163201 2.722839 3.746374 11 H 2.157725 1.098149 2.154686 3.482401 4.299807 12 H 1.096222 2.175281 3.521378 4.249777 5.259049 13 H 1.096481 2.190619 2.869628 3.047805 4.004014 14 H 1.097288 2.186702 2.855007 3.739004 4.520727 6 7 8 9 10 6 H 0.000000 7 H 1.769444 0.000000 8 H 3.083938 2.528543 0.000000 9 H 2.532374 3.083858 1.756070 0.000000 10 H 3.047398 2.557044 2.587616 3.061831 0.000000 11 H 3.904166 3.736417 2.342047 2.587616 1.756070 12 H 4.004014 4.520727 4.299807 3.746374 2.490219 13 H 2.470940 3.473120 3.904166 3.047398 2.532374 14 H 3.473120 4.414081 3.736417 2.557044 3.083858 11 12 13 14 11 H 0.000000 12 H 2.484715 0.000000 13 H 3.083938 1.768738 0.000000 14 H 2.528543 1.770710 1.769444 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284669 -1.622221 -0.516793 2 6 0 -0.284669 -0.713659 0.577509 3 6 0 0.284669 0.713659 0.577509 4 6 0 -0.284669 1.622221 -0.516793 5 1 0 0.153433 2.625044 -0.452650 6 1 0 -0.074204 1.233239 -1.520122 7 1 0 -1.372982 1.727990 -0.424982 8 1 0 0.091422 1.167449 1.558662 9 1 0 1.378694 0.665511 0.474793 10 1 0 -1.378694 -0.665511 0.474793 11 1 0 -0.091422 -1.167449 1.558662 12 1 0 -0.153433 -2.625044 -0.452650 13 1 0 0.074204 -1.233239 -1.520122 14 1 0 1.372982 -1.727990 -0.424982 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0258116 4.4490840 3.9500615 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5677969338 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.94D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000648 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.456204086 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896466 0.000724999 -0.000197971 2 6 -0.000277743 -0.000477956 0.000007500 3 6 0.000061329 -0.000353246 0.000420827 4 6 0.001128296 0.000165414 -0.000260868 5 1 0.000097336 0.000904745 -0.000023361 6 1 -0.000008311 -0.000018227 -0.000044216 7 1 -0.000225378 -0.000558609 -0.000138939 8 1 0.000580755 0.000711052 0.000768226 9 1 -0.000272712 -0.000646677 0.000362895 10 1 -0.000080608 -0.000710350 0.000336395 11 1 -0.000398611 -0.000011476 -0.001128724 12 1 0.000270606 0.000508443 -0.000704870 13 1 0.000009246 0.000021818 0.000042366 14 1 0.000012261 -0.000259929 0.000560741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128724 RMS 0.000485234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728172 RMS 0.000585921 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00306 0.00323 0.03050 0.03069 Eigenvalues --- 0.04653 0.04654 0.05285 0.05288 0.05518 Eigenvalues --- 0.05518 0.09011 0.09018 0.12688 0.12707 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16068 0.21934 0.21946 0.26652 0.28986 Eigenvalues --- 0.28993 0.33984 0.33986 0.33986 0.33987 Eigenvalues --- 0.34099 0.34099 0.34155 0.34156 0.34156 Eigenvalues --- 0.34156 Eigenvectors required to have negative eigenvalues: D15 D14 D18 D17 D13 1 0.33457 0.32871 0.32871 0.32285 0.31759 D12 D16 D11 D10 D4 1 0.31759 0.31173 0.31173 0.30061 0.08411 RFO step: Lambda0=2.091762005D-03 Lambda=-2.23568283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17056613 RMS(Int)= 0.13356335 Iteration 2 RMS(Cart)= 0.11454796 RMS(Int)= 0.05749188 Iteration 3 RMS(Cart)= 0.08280727 RMS(Int)= 0.00242503 Iteration 4 RMS(Cart)= 0.00317894 RMS(Int)= 0.00017225 Iteration 5 RMS(Cart)= 0.00000359 RMS(Int)= 0.00017222 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017222 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89512 0.00057 0.00000 0.00489 0.00489 2.90002 R2 2.07156 0.00004 0.00000 0.00074 0.00074 2.07230 R3 2.07205 0.00002 0.00000 0.00116 0.00116 2.07321 R4 2.07357 -0.00015 0.00000 -0.00180 -0.00180 2.07177 R5 2.90390 0.00173 0.00000 0.03767 0.03767 2.94157 R6 2.07849 -0.00016 0.00000 -0.00223 -0.00223 2.07626 R7 2.07520 0.00014 0.00000 0.00054 0.00054 2.07574 R8 2.89512 0.00057 0.00000 0.00489 0.00489 2.90002 R9 2.07520 0.00014 0.00000 0.00054 0.00054 2.07574 R10 2.07849 -0.00016 0.00000 -0.00223 -0.00223 2.07626 R11 2.07156 0.00004 0.00000 0.00074 0.00074 2.07230 R12 2.07205 0.00002 0.00000 0.00116 0.00116 2.07321 R13 2.07357 -0.00015 0.00000 -0.00180 -0.00180 2.07177 A1 1.93072 0.00149 0.00000 0.03692 0.03700 1.96772 A2 1.95183 -0.00016 0.00000 -0.00986 -0.01008 1.94175 A3 1.94548 -0.00109 0.00000 -0.02448 -0.02457 1.92092 A4 1.87692 -0.00054 0.00000 -0.00253 -0.00258 1.87434 A5 1.87895 -0.00011 0.00000 0.00203 0.00223 1.88119 A6 1.87668 0.00039 0.00000 -0.00199 -0.00238 1.87430 A7 1.99671 -0.00122 0.00000 -0.02121 -0.02143 1.97528 A8 1.90593 0.00042 0.00000 -0.01421 -0.01461 1.89132 A9 1.90469 -0.00012 0.00000 -0.00118 -0.00111 1.90357 A10 1.90484 0.00012 0.00000 -0.00631 -0.00683 1.89801 A11 1.89507 0.00116 0.00000 0.05417 0.05423 1.94931 A12 1.85101 -0.00029 0.00000 -0.01027 -0.01038 1.84063 A13 1.99671 -0.00122 0.00000 -0.02121 -0.02143 1.97528 A14 1.89507 0.00116 0.00000 0.05417 0.05423 1.94931 A15 1.90484 0.00012 0.00000 -0.00631 -0.00683 1.89801 A16 1.90469 -0.00012 0.00000 -0.00118 -0.00111 1.90357 A17 1.90593 0.00042 0.00000 -0.01421 -0.01461 1.89132 A18 1.85101 -0.00029 0.00000 -0.01027 -0.01038 1.84063 A19 1.93072 0.00149 0.00000 0.03692 0.03700 1.96772 A20 1.95183 -0.00016 0.00000 -0.00986 -0.01008 1.94175 A21 1.94548 -0.00109 0.00000 -0.02448 -0.02457 1.92092 A22 1.87692 -0.00054 0.00000 -0.00253 -0.00258 1.87434 A23 1.87895 -0.00011 0.00000 0.00203 0.00223 1.88119 A24 1.87668 0.00039 0.00000 -0.00199 -0.00238 1.87430 D1 3.12986 0.00033 0.00000 0.17781 0.17762 -2.97571 D2 -1.01299 -0.00005 0.00000 0.14381 0.14384 -0.86916 D3 1.00316 -0.00024 0.00000 0.12307 0.12304 1.12620 D4 -1.06167 0.00056 0.00000 0.19308 0.19287 -0.86880 D5 1.07866 0.00018 0.00000 0.15909 0.15909 1.23775 D6 3.09482 -0.00001 0.00000 0.13835 0.13829 -3.05008 D7 1.03982 0.00019 0.00000 0.16670 0.16674 1.20656 D8 -3.10303 -0.00019 0.00000 0.13271 0.13296 -2.97007 D9 -1.08687 -0.00038 0.00000 0.11197 0.11216 -0.97472 D10 1.33829 -0.00058 0.00000 0.50765 0.50776 1.84605 D11 -2.81295 -0.00070 0.00000 0.53213 0.53215 -2.28080 D12 -0.80264 -0.00036 0.00000 0.54590 0.54593 -0.25670 D13 -0.80264 -0.00036 0.00000 0.54590 0.54593 -0.25670 D14 1.32931 -0.00048 0.00000 0.57038 0.57033 1.89964 D15 -2.94357 -0.00014 0.00000 0.58416 0.58411 -2.35945 D16 -2.81295 -0.00070 0.00000 0.53213 0.53215 -2.28080 D17 -0.68100 -0.00082 0.00000 0.55660 0.55654 -0.12446 D18 1.32931 -0.00048 0.00000 0.57038 0.57033 1.89964 D19 3.12986 0.00033 0.00000 0.17781 0.17762 -2.97571 D20 -1.06167 0.00056 0.00000 0.19308 0.19287 -0.86880 D21 1.03982 0.00019 0.00000 0.16670 0.16674 1.20656 D22 1.00316 -0.00024 0.00000 0.12307 0.12304 1.12620 D23 3.09482 -0.00001 0.00000 0.13835 0.13829 -3.05008 D24 -1.08687 -0.00038 0.00000 0.11197 0.11216 -0.97472 D25 -1.01299 -0.00005 0.00000 0.14381 0.14384 -0.86916 D26 1.07866 0.00018 0.00000 0.15909 0.15909 1.23775 D27 -3.10303 -0.00019 0.00000 0.13271 0.13296 -2.97007 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.917484 0.001800 NO RMS Displacement 0.342160 0.001200 NO Predicted change in Energy= 4.198950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074659 0.081976 0.059636 2 6 0 -0.020670 -0.092016 1.581381 3 6 0 1.367170 -0.090098 2.286317 4 6 0 1.655739 1.210385 3.048250 5 1 0 2.692151 1.274065 3.400886 6 1 0 1.468725 2.089657 2.419345 7 1 0 0.999129 1.287447 3.922823 8 1 0 1.474443 -0.940088 2.973755 9 1 0 2.149200 -0.227143 1.526837 10 1 0 -0.623857 0.731929 1.986894 11 1 0 -0.587342 -1.006482 1.803185 12 1 0 -0.902466 0.246005 -0.410341 13 1 0 0.712619 0.934696 -0.203972 14 1 0 0.518590 -0.811943 -0.394002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534623 0.000000 3 C 2.580368 1.556612 0.000000 4 C 3.564398 2.580368 1.534623 0.000000 5 H 4.408661 3.540646 2.204264 1.096612 0.000000 6 H 3.397415 2.771314 2.186170 1.097093 1.767874 7 H 4.151146 2.902630 2.170538 1.096336 1.771700 8 H 3.390590 2.212079 1.098436 2.159386 2.562757 9 H 2.559678 2.174758 1.098709 2.150509 2.461804 10 H 2.150509 1.098709 2.174758 2.559678 3.645434 11 H 2.159386 1.098436 2.212079 3.390590 4.302164 12 H 1.096612 2.204264 3.540646 4.408661 5.338878 13 H 1.097093 2.186170 2.771314 3.397415 4.126587 14 H 1.096336 2.170538 2.902630 4.151146 4.845304 6 7 8 9 10 6 H 0.000000 7 H 1.767627 0.000000 8 H 3.080057 2.467502 0.000000 9 H 2.574330 3.058986 1.748473 0.000000 10 H 2.531667 2.586601 2.858741 2.970070 0.000000 11 H 3.767379 3.503122 2.371835 2.858741 1.748473 12 H 4.126587 4.845304 4.302164 3.645434 2.461804 13 H 2.964359 4.151742 3.767379 2.531667 2.574330 14 H 4.151742 4.824244 3.503122 2.586601 3.058986 11 12 13 14 11 H 0.000000 12 H 2.562757 0.000000 13 H 3.080057 1.767874 0.000000 14 H 2.467502 1.771700 1.767627 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359456 -1.745573 -0.398389 2 6 0 -0.359456 -0.690327 0.452899 3 6 0 0.359456 0.690327 0.452899 4 6 0 -0.359456 1.745573 -0.398389 5 1 0 0.232475 2.659297 -0.529857 6 1 0 -0.592033 1.358806 -1.398355 7 1 0 -1.308502 2.026365 0.073223 8 1 0 0.490623 1.079671 1.471609 9 1 0 1.375683 0.559308 0.056317 10 1 0 -1.375683 -0.559308 0.056317 11 1 0 -0.490623 -1.079671 1.471609 12 1 0 -0.232475 -2.659297 -0.529857 13 1 0 0.592033 -1.358806 -1.398355 14 1 0 1.308502 -2.026365 0.073223 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3549067 3.9308622 3.8028472 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5762617158 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.83D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 0.007159 Ang= 0.82 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452411363 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002356743 -0.001527486 -0.000118103 2 6 -0.000842709 0.003455733 0.001901239 3 6 0.001724009 -0.000070840 -0.003645509 4 6 -0.002689884 0.000247959 0.000777457 5 1 -0.000270811 -0.001840612 -0.000172110 6 1 0.000267237 -0.000088705 -0.000542027 7 1 0.000011141 0.001591212 0.000558457 8 1 -0.002299678 0.000474434 -0.000462270 9 1 -0.000134166 -0.001427820 -0.000390426 10 1 -0.000358529 -0.000464521 0.001365569 11 1 0.002344159 -0.000303590 0.000374232 12 1 -0.000440929 -0.000893035 0.001580786 13 1 -0.000165623 0.000478984 0.000340913 14 1 0.000499040 0.000368289 -0.001568208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645509 RMS 0.001359492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004763287 RMS 0.001203913 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00026 0.00306 0.00336 0.03049 0.03076 Eigenvalues --- 0.04652 0.04654 0.05283 0.05287 0.05517 Eigenvalues --- 0.05517 0.09005 0.09011 0.12679 0.12698 Eigenvalues --- 0.15975 0.15977 0.15991 0.15993 0.16000 Eigenvalues --- 0.16053 0.21924 0.21936 0.26642 0.28986 Eigenvalues --- 0.28993 0.33984 0.33986 0.33986 0.33986 Eigenvalues --- 0.34099 0.34099 0.34155 0.34156 0.34156 Eigenvalues --- 0.34156 Eigenvectors required to have negative eigenvalues: D15 D12 D13 D10 D18 1 0.33288 0.33178 0.33178 0.33069 0.32964 D14 D11 D16 D17 D26 1 0.32964 0.32854 0.32854 0.32640 0.03551 RFO step: Lambda0=1.976086040D-03 Lambda=-1.03250666D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10674554 RMS(Int)= 0.06241833 Iteration 2 RMS(Cart)= 0.09951867 RMS(Int)= 0.00329195 Iteration 3 RMS(Cart)= 0.00469386 RMS(Int)= 0.00009412 Iteration 4 RMS(Cart)= 0.00000471 RMS(Int)= 0.00009401 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009401 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90002 -0.00028 0.00000 0.00070 0.00070 2.90072 R2 2.07230 -0.00041 0.00000 -0.00148 -0.00148 2.07082 R3 2.07321 0.00019 0.00000 0.00159 0.00159 2.07479 R4 2.07177 0.00055 0.00000 0.00154 0.00154 2.07332 R5 2.94157 -0.00476 0.00000 -0.00658 -0.00658 2.93499 R6 2.07626 0.00036 0.00000 0.00041 0.00041 2.07667 R7 2.07574 -0.00088 0.00000 -0.00391 -0.00391 2.07183 R8 2.90002 -0.00028 0.00000 0.00070 0.00070 2.90072 R9 2.07574 -0.00088 0.00000 -0.00391 -0.00391 2.07183 R10 2.07626 0.00036 0.00000 0.00041 0.00041 2.07667 R11 2.07230 -0.00041 0.00000 -0.00148 -0.00148 2.07082 R12 2.07321 0.00019 0.00000 0.00159 0.00159 2.07479 R13 2.07177 0.00055 0.00000 0.00154 0.00154 2.07332 A1 1.96772 -0.00281 0.00000 -0.01336 -0.01339 1.95433 A2 1.94175 -0.00045 0.00000 -0.00942 -0.00948 1.93227 A3 1.92092 0.00279 0.00000 0.01936 0.01941 1.94033 A4 1.87434 0.00127 0.00000 0.00397 0.00384 1.87817 A5 1.88119 -0.00006 0.00000 -0.00033 -0.00027 1.88092 A6 1.87430 -0.00068 0.00000 0.00023 0.00026 1.87456 A7 1.97528 -0.00032 0.00000 -0.01373 -0.01391 1.96137 A8 1.89132 0.00056 0.00000 0.01910 0.01911 1.91043 A9 1.90357 0.00114 0.00000 -0.00167 -0.00201 1.90157 A10 1.89801 0.00053 0.00000 0.01662 0.01670 1.91471 A11 1.94931 -0.00194 0.00000 -0.01661 -0.01676 1.93254 A12 1.84063 0.00013 0.00000 -0.00156 -0.00148 1.83916 A13 1.97528 -0.00032 0.00000 -0.01373 -0.01391 1.96137 A14 1.94931 -0.00194 0.00000 -0.01661 -0.01676 1.93254 A15 1.89801 0.00053 0.00000 0.01662 0.01670 1.91471 A16 1.90357 0.00114 0.00000 -0.00167 -0.00201 1.90157 A17 1.89132 0.00056 0.00000 0.01910 0.01911 1.91043 A18 1.84063 0.00013 0.00000 -0.00156 -0.00148 1.83916 A19 1.96772 -0.00281 0.00000 -0.01336 -0.01339 1.95433 A20 1.94175 -0.00045 0.00000 -0.00942 -0.00948 1.93227 A21 1.92092 0.00279 0.00000 0.01936 0.01941 1.94033 A22 1.87434 0.00127 0.00000 0.00397 0.00384 1.87817 A23 1.88119 -0.00006 0.00000 -0.00033 -0.00027 1.88092 A24 1.87430 -0.00068 0.00000 0.00023 0.00026 1.87456 D1 -2.97571 -0.00104 0.00000 -0.03425 -0.03429 -3.00999 D2 -0.86916 -0.00019 0.00000 -0.00879 -0.00885 -0.87801 D3 1.12620 0.00086 0.00000 -0.00139 -0.00144 1.12476 D4 -0.86880 -0.00171 0.00000 -0.04527 -0.04522 -0.91402 D5 1.23775 -0.00085 0.00000 -0.01981 -0.01978 1.21797 D6 -3.05008 0.00019 0.00000 -0.01241 -0.01237 -3.06245 D7 1.20656 -0.00103 0.00000 -0.03844 -0.03842 1.16814 D8 -2.97007 -0.00018 0.00000 -0.01298 -0.01298 -2.98306 D9 -0.97472 0.00087 0.00000 -0.00558 -0.00558 -0.98029 D10 1.84605 0.00023 0.00000 0.39980 0.39964 2.24568 D11 -2.28080 -0.00001 0.00000 0.37423 0.37425 -1.90655 D12 -0.25670 -0.00064 0.00000 0.37294 0.37283 0.11612 D13 -0.25670 -0.00064 0.00000 0.37294 0.37283 0.11612 D14 1.89964 -0.00089 0.00000 0.34736 0.34744 2.24708 D15 -2.35945 -0.00151 0.00000 0.34607 0.34602 -2.01344 D16 -2.28080 -0.00001 0.00000 0.37423 0.37425 -1.90655 D17 -0.12446 -0.00026 0.00000 0.34865 0.34887 0.22441 D18 1.89964 -0.00089 0.00000 0.34736 0.34744 2.24708 D19 -2.97571 -0.00104 0.00000 -0.03425 -0.03429 -3.00999 D20 -0.86880 -0.00171 0.00000 -0.04527 -0.04522 -0.91402 D21 1.20656 -0.00103 0.00000 -0.03844 -0.03842 1.16814 D22 1.12620 0.00086 0.00000 -0.00139 -0.00144 1.12476 D23 -3.05008 0.00019 0.00000 -0.01241 -0.01237 -3.06245 D24 -0.97472 0.00087 0.00000 -0.00558 -0.00558 -0.98029 D25 -0.86916 -0.00019 0.00000 -0.00879 -0.00885 -0.87801 D26 1.23775 -0.00085 0.00000 -0.01981 -0.01978 1.21797 D27 -2.97007 -0.00018 0.00000 -0.01298 -0.01298 -2.98306 Item Value Threshold Converged? Maximum Force 0.004763 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.536412 0.001800 NO RMS Displacement 0.204432 0.001200 NO Predicted change in Energy= 1.572352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052320 -0.047534 0.018774 2 6 0 -0.001948 0.045757 1.549968 3 6 0 1.410480 0.010382 2.194956 4 6 0 1.633450 1.168491 3.177439 5 1 0 2.670826 1.215349 3.527432 6 1 0 1.399084 2.130588 2.703202 7 1 0 0.986929 1.070771 4.058463 8 1 0 1.573711 -0.938249 2.719811 9 1 0 2.177709 0.044265 1.408920 10 1 0 -0.519739 0.969913 1.842317 11 1 0 -0.624691 -0.770505 1.934581 12 1 0 -0.931709 0.110503 -0.436804 13 1 0 0.734038 0.708552 -0.392387 14 1 0 0.417630 -1.029890 -0.305676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534994 0.000000 3 C 2.565876 1.553130 0.000000 4 C 3.735754 2.565876 1.534994 0.000000 5 H 4.556548 3.524490 2.194519 1.095828 0.000000 6 H 3.710006 2.763939 2.180302 1.097934 1.770409 7 H 4.294553 2.884627 2.185516 1.097152 1.771555 8 H 3.225462 2.195336 1.096366 2.156698 2.548313 9 H 2.541301 2.184216 1.098927 2.165124 2.470364 10 H 2.165124 1.098927 2.184216 2.541301 3.616568 11 H 2.156698 1.096366 2.195336 3.225462 4.164280 12 H 1.095828 2.194519 3.524490 4.556548 5.469380 13 H 1.097934 2.180302 2.763939 3.710006 4.401474 14 H 1.097152 2.185516 2.884627 4.294553 4.981035 6 7 8 9 10 6 H 0.000000 7 H 1.769128 0.000000 8 H 3.073846 2.484444 0.000000 9 H 2.575688 3.080868 1.746019 0.000000 10 H 2.402118 2.681702 2.965403 2.884595 0.000000 11 H 3.619776 3.240137 2.340448 2.965403 1.746019 12 H 4.401474 4.981035 4.164280 3.616568 2.470364 13 H 3.470899 4.472719 3.619776 2.402118 2.575688 14 H 4.472719 4.876739 3.240137 2.681702 3.080868 11 12 13 14 11 H 0.000000 12 H 2.548313 0.000000 13 H 3.073846 1.770409 0.000000 14 H 2.484444 1.771555 1.769128 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398813 -1.824805 -0.288077 2 6 0 -0.398813 -0.666334 0.326696 3 6 0 0.398813 0.666334 0.326696 4 6 0 -0.398813 1.824805 -0.288077 5 1 0 0.212713 2.726404 -0.406373 6 1 0 -0.780714 1.549926 -1.280071 7 1 0 -1.262971 2.085797 0.335505 8 1 0 0.696597 0.940307 1.345657 9 1 0 1.339299 0.535258 -0.226429 10 1 0 -1.339299 -0.535258 -0.226429 11 1 0 -0.696597 -0.940307 1.345657 12 1 0 -0.212713 -2.726404 -0.406373 13 1 0 0.780714 -1.549926 -1.280071 14 1 0 1.262971 -2.085797 0.335505 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8225170 3.7222626 3.6544648 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2962051048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.60D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002750 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452371610 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503988 0.000670210 0.000157084 2 6 0.002014673 -0.001535953 -0.002530725 3 6 -0.001900360 0.001975005 0.002304477 4 6 0.000682874 0.000016855 -0.000511136 5 1 0.000229115 -0.000666172 0.000623881 6 1 0.000707237 -0.000251155 0.000261654 7 1 -0.000179930 0.000260886 -0.000292879 8 1 -0.000534608 -0.001196106 -0.000225078 9 1 -0.000956791 0.001473477 -0.000017663 10 1 0.001438513 0.000376722 -0.000935764 11 1 0.000058413 -0.000632864 0.001167564 12 1 -0.000591544 -0.000725845 0.000093440 13 1 -0.000786068 -0.000051620 -0.000105631 14 1 0.000322464 0.000286558 0.000010775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530725 RMS 0.000978531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277863 RMS 0.001033342 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00238 0.00306 0.00320 0.03048 0.03073 Eigenvalues --- 0.04652 0.04654 0.05284 0.05286 0.05518 Eigenvalues --- 0.05518 0.08997 0.09000 0.12675 0.12681 Eigenvalues --- 0.15986 0.15986 0.15992 0.15995 0.16000 Eigenvalues --- 0.16053 0.21756 0.21944 0.26637 0.28986 Eigenvalues --- 0.28993 0.33979 0.33985 0.33986 0.33986 Eigenvalues --- 0.34098 0.34099 0.34153 0.34156 0.34156 Eigenvalues --- 0.34156 Eigenvectors required to have negative eigenvalues: D17 D18 D14 D16 D11 1 0.33301 0.33197 0.33197 0.33191 0.33191 D15 D12 D13 D10 D22 1 0.33094 0.33088 0.33088 0.33081 -0.02577 RFO step: Lambda0=4.727494778D-04 Lambda=-8.91539904D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10389593 RMS(Int)= 0.00529182 Iteration 2 RMS(Cart)= 0.00616665 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00002065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002065 ClnCor: largest displacement from symmetrization is 1.44D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90072 -0.00021 0.00000 -0.00096 -0.00096 2.89976 R2 2.07082 0.00038 0.00000 0.00092 0.00092 2.07173 R3 2.07479 -0.00048 0.00000 -0.00137 -0.00137 2.07343 R4 2.07332 -0.00015 0.00000 -0.00039 -0.00039 2.07293 R5 2.93499 -0.00094 0.00000 -0.00533 -0.00533 2.92966 R6 2.07667 -0.00061 0.00000 -0.00099 -0.00099 2.07568 R7 2.07183 0.00085 0.00000 0.00234 0.00234 2.07417 R8 2.90072 -0.00021 0.00000 -0.00096 -0.00096 2.89976 R9 2.07183 0.00085 0.00000 0.00234 0.00234 2.07417 R10 2.07667 -0.00061 0.00000 -0.00099 -0.00099 2.07568 R11 2.07082 0.00038 0.00000 0.00092 0.00092 2.07173 R12 2.07479 -0.00048 0.00000 -0.00137 -0.00137 2.07343 R13 2.07332 -0.00015 0.00000 -0.00039 -0.00039 2.07293 A1 1.95433 -0.00044 0.00000 -0.00322 -0.00322 1.95111 A2 1.93227 0.00051 0.00000 0.00576 0.00576 1.93803 A3 1.94033 0.00002 0.00000 -0.00156 -0.00156 1.93876 A4 1.87817 0.00004 0.00000 -0.00011 -0.00011 1.87807 A5 1.88092 0.00000 0.00000 -0.00154 -0.00155 1.87937 A6 1.87456 -0.00013 0.00000 0.00068 0.00068 1.87524 A7 1.96137 0.00428 0.00000 0.01733 0.01735 1.97872 A8 1.91043 -0.00159 0.00000 -0.00514 -0.00513 1.90530 A9 1.90157 -0.00069 0.00000 -0.00026 -0.00021 1.90136 A10 1.91471 -0.00110 0.00000 -0.00482 -0.00483 1.90987 A11 1.93254 -0.00225 0.00000 -0.01274 -0.01276 1.91978 A12 1.83916 0.00112 0.00000 0.00478 0.00474 1.84389 A13 1.96137 0.00428 0.00000 0.01733 0.01735 1.97872 A14 1.93254 -0.00225 0.00000 -0.01274 -0.01276 1.91978 A15 1.91471 -0.00110 0.00000 -0.00482 -0.00483 1.90987 A16 1.90157 -0.00069 0.00000 -0.00026 -0.00021 1.90136 A17 1.91043 -0.00159 0.00000 -0.00514 -0.00513 1.90530 A18 1.83916 0.00112 0.00000 0.00478 0.00474 1.84389 A19 1.95433 -0.00044 0.00000 -0.00322 -0.00322 1.95111 A20 1.93227 0.00051 0.00000 0.00576 0.00576 1.93803 A21 1.94033 0.00002 0.00000 -0.00156 -0.00156 1.93876 A22 1.87817 0.00004 0.00000 -0.00011 -0.00011 1.87807 A23 1.88092 0.00000 0.00000 -0.00154 -0.00155 1.87937 A24 1.87456 -0.00013 0.00000 0.00068 0.00068 1.87524 D1 -3.00999 -0.00080 0.00000 -0.08244 -0.08243 -3.09242 D2 -0.87801 -0.00043 0.00000 -0.08051 -0.08051 -0.95852 D3 1.12476 -0.00033 0.00000 -0.07775 -0.07776 1.04700 D4 -0.91402 -0.00069 0.00000 -0.08080 -0.08079 -0.99480 D5 1.21797 -0.00032 0.00000 -0.07887 -0.07887 1.13910 D6 -3.06245 -0.00022 0.00000 -0.07610 -0.07612 -3.13857 D7 1.16814 -0.00051 0.00000 -0.07717 -0.07716 1.09098 D8 -2.98306 -0.00014 0.00000 -0.07524 -0.07524 -3.05830 D9 -0.98029 -0.00004 0.00000 -0.07248 -0.07249 -1.05279 D10 2.24568 0.00004 0.00000 -0.14814 -0.14810 2.09759 D11 -1.90655 0.00054 0.00000 -0.14548 -0.14549 -2.05204 D12 0.11612 -0.00006 0.00000 -0.14993 -0.14990 -0.03378 D13 0.11612 -0.00006 0.00000 -0.14993 -0.14990 -0.03378 D14 2.24708 0.00044 0.00000 -0.14728 -0.14730 2.09978 D15 -2.01344 -0.00016 0.00000 -0.15173 -0.15170 -2.16514 D16 -1.90655 0.00054 0.00000 -0.14548 -0.14549 -2.05204 D17 0.22441 0.00104 0.00000 -0.14282 -0.14289 0.08152 D18 2.24708 0.00044 0.00000 -0.14728 -0.14730 2.09978 D19 -3.00999 -0.00080 0.00000 -0.08244 -0.08243 -3.09242 D20 -0.91402 -0.00069 0.00000 -0.08080 -0.08079 -0.99480 D21 1.16814 -0.00051 0.00000 -0.07717 -0.07716 1.09098 D22 1.12476 -0.00033 0.00000 -0.07775 -0.07776 1.04700 D23 -3.06245 -0.00022 0.00000 -0.07610 -0.07612 -3.13857 D24 -0.98029 -0.00004 0.00000 -0.07248 -0.07249 -1.05279 D25 -0.87801 -0.00043 0.00000 -0.08051 -0.08051 -0.95852 D26 1.21797 -0.00032 0.00000 -0.07887 -0.07887 1.13910 D27 -2.98306 -0.00014 0.00000 -0.07524 -0.07524 -3.05830 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.278395 0.001800 NO RMS Displacement 0.104079 0.001200 NO Predicted change in Energy=-2.332309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051177 0.002612 0.026636 2 6 0 -0.006066 -0.003297 1.560044 3 6 0 1.392994 -0.023541 2.227639 4 6 0 1.652480 1.187041 3.134177 5 1 0 2.665505 1.172072 3.553054 6 1 0 1.536574 2.126599 2.579498 7 1 0 0.945595 1.210845 3.972650 8 1 0 1.514748 -0.941961 2.816208 9 1 0 2.168090 -0.064789 1.450459 10 1 0 -0.562049 0.879521 1.903554 11 1 0 -0.592574 -0.869900 1.891315 12 1 0 -0.948986 0.066982 -0.417698 13 1 0 0.633866 0.855872 -0.342543 14 1 0 0.526736 -0.909666 -0.353998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534488 0.000000 3 C 2.577901 1.550310 0.000000 4 C 3.691050 2.577901 1.534488 0.000000 5 H 4.542903 3.534243 2.192145 1.096313 0.000000 6 H 3.637970 2.820546 2.183465 1.097211 1.770146 7 H 4.222658 2.863646 2.183790 1.096946 1.770778 8 H 3.288765 2.184471 1.097603 2.157017 2.517205 9 H 2.552085 2.177784 1.098401 2.160517 2.489608 10 H 2.160517 1.098401 2.177784 2.552085 3.636419 11 H 2.157017 1.097603 2.184471 3.288765 4.188807 12 H 1.096313 2.192145 3.534243 4.542903 5.482029 13 H 1.097211 2.183465 2.820546 3.637970 4.404908 14 H 1.096946 2.183790 2.863646 4.222658 4.916606 6 7 8 9 10 6 H 0.000000 7 H 1.768822 0.000000 8 H 3.077753 2.509157 0.000000 9 H 2.544744 3.079478 1.749730 0.000000 10 H 2.533045 2.581458 2.909265 2.924154 0.000000 11 H 3.739768 3.320756 2.302483 2.909265 1.749730 12 H 4.404908 4.916606 4.188807 3.636419 2.489608 13 H 3.311790 4.340976 3.739768 2.533045 2.544744 14 H 4.340976 4.836517 3.320756 2.581458 3.079478 11 12 13 14 11 H 0.000000 12 H 2.517205 0.000000 13 H 3.077753 1.770146 0.000000 14 H 2.509157 1.770778 1.768822 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381576 -1.805648 -0.330164 2 6 0 -0.381576 -0.674733 0.372177 3 6 0 0.381576 0.674733 0.372177 4 6 0 -0.381576 1.805648 -0.330164 5 1 0 0.201518 2.733597 -0.358686 6 1 0 -0.623738 1.533929 -1.365248 7 1 0 -1.326802 2.021774 0.182797 8 1 0 0.602914 0.980740 1.402761 9 1 0 1.357740 0.542413 -0.113704 10 1 0 -1.357740 -0.542413 -0.113704 11 1 0 -0.602914 -0.980740 1.402761 12 1 0 -0.201518 -2.733597 -0.358686 13 1 0 0.623738 -1.533929 -1.365248 14 1 0 1.326802 -2.021774 0.182797 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0266862 3.7272077 3.7269182 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3272028558 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.66D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000879 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452657207 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068283 0.000254314 0.000469973 2 6 -0.000382761 -0.000667708 -0.000901504 3 6 0.000264500 0.000213492 0.001135566 4 6 0.000066078 -0.000262784 -0.000465609 5 1 0.000010472 -0.000396208 0.000059507 6 1 0.000104844 0.000009785 -0.000094342 7 1 -0.000112455 0.000088282 -0.000092880 8 1 0.000233749 -0.000012217 -0.000137627 9 1 0.000107710 0.000404222 0.000022876 10 1 0.000056505 0.000226493 -0.000347890 11 1 -0.000187055 0.000191562 0.000045208 12 1 -0.000176120 -0.000240011 0.000268343 13 1 -0.000071375 0.000118762 0.000028101 14 1 0.000154191 0.000072015 0.000010277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135566 RMS 0.000320283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777756 RMS 0.000240588 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00185 0.00306 0.00547 0.03049 0.03071 Eigenvalues --- 0.04613 0.04654 0.05102 0.05284 0.05518 Eigenvalues --- 0.05518 0.09007 0.09017 0.12631 0.12682 Eigenvalues --- 0.15111 0.15989 0.15996 0.15996 0.16000 Eigenvalues --- 0.16002 0.20876 0.21947 0.26695 0.28950 Eigenvalues --- 0.28986 0.33968 0.33983 0.33986 0.33986 Eigenvalues --- 0.34098 0.34099 0.34153 0.34156 0.34156 Eigenvalues --- 0.34157 Eigenvectors required to have negative eigenvalues: D10 D16 D11 D17 D13 1 0.33813 0.33402 0.33402 0.32992 0.32990 D12 D18 D14 D15 D9 1 0.32990 0.32579 0.32579 0.32167 0.03946 RFO step: Lambda0=2.730316836D-07 Lambda=-7.86713536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01549131 RMS(Int)= 0.00018996 Iteration 2 RMS(Cart)= 0.00019498 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 1.12D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89976 -0.00077 0.00000 -0.00377 -0.00377 2.89599 R2 2.07173 0.00003 0.00000 0.00017 0.00017 2.07190 R3 2.07343 0.00005 0.00000 0.00010 0.00010 2.07353 R4 2.07293 0.00001 0.00000 0.00004 0.00004 2.07297 R5 2.92966 0.00078 0.00000 0.00194 0.00194 2.93160 R6 2.07568 0.00004 0.00000 0.00050 0.00050 2.07618 R7 2.07417 -0.00004 0.00000 -0.00005 -0.00005 2.07412 R8 2.89976 -0.00077 0.00000 -0.00377 -0.00377 2.89599 R9 2.07417 -0.00004 0.00000 -0.00005 -0.00005 2.07412 R10 2.07568 0.00004 0.00000 0.00050 0.00050 2.07618 R11 2.07173 0.00003 0.00000 0.00017 0.00017 2.07190 R12 2.07343 0.00005 0.00000 0.00010 0.00010 2.07353 R13 2.07293 0.00001 0.00000 0.00004 0.00004 2.07297 A1 1.95111 -0.00044 0.00000 -0.00566 -0.00566 1.94544 A2 1.93803 0.00002 0.00000 0.00179 0.00178 1.93982 A3 1.93876 0.00006 0.00000 0.00131 0.00130 1.94007 A4 1.87807 0.00023 0.00000 0.00189 0.00190 1.87996 A5 1.87937 0.00015 0.00000 0.00064 0.00064 1.88002 A6 1.87524 0.00000 0.00000 0.00023 0.00023 1.87546 A7 1.97872 0.00046 0.00000 0.00410 0.00410 1.98282 A8 1.90530 -0.00044 0.00000 -0.00564 -0.00564 1.89967 A9 1.90136 -0.00005 0.00000 0.00094 0.00094 1.90230 A10 1.90987 0.00007 0.00000 -0.00012 -0.00011 1.90976 A11 1.91978 -0.00015 0.00000 -0.00006 -0.00007 1.91971 A12 1.84389 0.00008 0.00000 0.00047 0.00047 1.84436 A13 1.97872 0.00046 0.00000 0.00410 0.00410 1.98282 A14 1.91978 -0.00015 0.00000 -0.00006 -0.00007 1.91971 A15 1.90987 0.00007 0.00000 -0.00012 -0.00011 1.90976 A16 1.90136 -0.00005 0.00000 0.00094 0.00094 1.90230 A17 1.90530 -0.00044 0.00000 -0.00564 -0.00564 1.89967 A18 1.84389 0.00008 0.00000 0.00047 0.00047 1.84436 A19 1.95111 -0.00044 0.00000 -0.00566 -0.00566 1.94544 A20 1.93803 0.00002 0.00000 0.00179 0.00178 1.93982 A21 1.93876 0.00006 0.00000 0.00131 0.00130 1.94007 A22 1.87807 0.00023 0.00000 0.00189 0.00190 1.87996 A23 1.87937 0.00015 0.00000 0.00064 0.00064 1.88002 A24 1.87524 0.00000 0.00000 0.00023 0.00023 1.87546 D1 -3.09242 -0.00014 0.00000 -0.02335 -0.02334 -3.11577 D2 -0.95852 -0.00006 0.00000 -0.02481 -0.02481 -0.98333 D3 1.04700 -0.00022 0.00000 -0.02678 -0.02678 1.02021 D4 -0.99480 -0.00014 0.00000 -0.02355 -0.02355 -1.01835 D5 1.13910 -0.00005 0.00000 -0.02501 -0.02502 1.11409 D6 -3.13857 -0.00022 0.00000 -0.02698 -0.02699 3.11763 D7 1.09098 -0.00008 0.00000 -0.02122 -0.02121 1.06977 D8 -3.05830 0.00001 0.00000 -0.02268 -0.02268 -3.08098 D9 -1.05279 -0.00016 0.00000 -0.02465 -0.02465 -1.07744 D10 2.09759 -0.00020 0.00000 -0.00509 -0.00509 2.09249 D11 -2.05204 -0.00006 0.00000 -0.00103 -0.00103 -2.05307 D12 -0.03378 0.00000 0.00000 -0.00057 -0.00057 -0.03434 D13 -0.03378 0.00000 0.00000 -0.00057 -0.00057 -0.03434 D14 2.09978 0.00014 0.00000 0.00349 0.00350 2.10328 D15 -2.16514 0.00020 0.00000 0.00396 0.00396 -2.16118 D16 -2.05204 -0.00006 0.00000 -0.00103 -0.00103 -2.05307 D17 0.08152 0.00008 0.00000 0.00303 0.00303 0.08455 D18 2.09978 0.00014 0.00000 0.00349 0.00350 2.10328 D19 -3.09242 -0.00014 0.00000 -0.02335 -0.02334 -3.11577 D20 -0.99480 -0.00014 0.00000 -0.02355 -0.02355 -1.01835 D21 1.09098 -0.00008 0.00000 -0.02122 -0.02121 1.06977 D22 1.04700 -0.00022 0.00000 -0.02678 -0.02678 1.02021 D23 -3.13857 -0.00022 0.00000 -0.02698 -0.02699 3.11763 D24 -1.05279 -0.00016 0.00000 -0.02465 -0.02465 -1.07744 D25 -0.95852 -0.00006 0.00000 -0.02481 -0.02481 -0.98333 D26 1.13910 -0.00005 0.00000 -0.02501 -0.02502 1.11409 D27 -3.05830 0.00001 0.00000 -0.02268 -0.02268 -3.08098 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.055507 0.001800 NO RMS Displacement 0.015493 0.001200 NO Predicted change in Energy=-3.963089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048828 0.003699 0.026886 2 6 0 -0.005860 -0.004944 1.558379 3 6 0 1.392501 -0.022997 2.229872 4 6 0 1.654964 1.186473 3.133659 5 1 0 2.660757 1.151503 3.568698 6 1 0 1.565947 2.125818 2.573568 7 1 0 0.934933 1.226721 3.960261 8 1 0 1.514489 -0.941613 2.818043 9 1 0 2.169714 -0.061718 1.454301 10 1 0 -0.563082 0.878722 1.898542 11 1 0 -0.592574 -0.871245 1.889994 12 1 0 -0.955903 0.042750 -0.410256 13 1 0 0.608368 0.871537 -0.344283 14 1 0 0.545008 -0.896315 -0.356670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532494 0.000000 3 C 2.580565 1.551335 0.000000 4 C 3.691973 2.580565 1.532494 0.000000 5 H 4.547973 3.534062 2.186408 1.096404 0.000000 6 H 3.645632 2.835724 2.183030 1.097267 1.771492 7 H 4.213360 2.858518 2.182982 1.096967 1.771285 8 H 3.291252 2.185306 1.097579 2.155944 2.501709 9 H 2.557333 2.178802 1.098668 2.154807 2.486706 10 H 2.154807 1.098668 2.178802 2.557333 3.641012 11 H 2.155944 1.097579 2.185306 3.291252 4.182550 12 H 1.096404 2.186408 3.534062 4.547973 5.490140 13 H 1.097267 2.183030 2.835724 3.645632 4.427426 14 H 1.096967 2.182982 2.858518 4.213360 4.906981 6 7 8 9 10 6 H 0.000000 7 H 1.769031 0.000000 8 H 3.077588 2.518376 0.000000 9 H 2.530338 3.076459 1.750236 0.000000 10 H 2.558060 2.572127 2.911254 2.924030 0.000000 11 H 3.756178 3.319751 2.303463 2.911254 1.750236 12 H 4.427426 4.906981 4.182550 3.641012 2.486706 13 H 3.317233 4.331501 3.756178 2.558060 2.530338 14 H 4.331501 4.826512 3.319751 2.572127 3.076459 11 12 13 14 11 H 0.000000 12 H 2.501709 0.000000 13 H 3.077588 1.771492 0.000000 14 H 2.518376 1.771285 1.769031 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379711 -1.806512 -0.330563 2 6 0 -0.379711 -0.676372 0.372715 3 6 0 0.379711 0.676372 0.372715 4 6 0 -0.379711 1.806512 -0.330563 5 1 0 0.198809 2.737861 -0.332919 6 1 0 -0.598618 1.546824 -1.373940 7 1 0 -1.336706 2.009234 0.165823 8 1 0 0.601412 0.982237 1.403237 9 1 0 1.355656 0.547435 -0.115114 10 1 0 -1.355656 -0.547435 -0.115114 11 1 0 -0.601412 -0.982237 1.403237 12 1 0 -0.198809 -2.737861 -0.332919 13 1 0 0.598618 -1.546824 -1.373940 14 1 0 1.336706 -2.009234 0.165823 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0536435 3.7248252 3.7229007 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3311475109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.66D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452700681 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057832 -0.000165429 -0.000195447 2 6 -0.000087230 0.000120063 0.000274614 3 6 0.000069983 -0.000186303 -0.000240480 4 6 0.000026678 0.000045773 0.000257107 5 1 -0.000055488 0.000104701 0.000126907 6 1 0.000074216 -0.000063084 -0.000053395 7 1 -0.000018982 0.000065199 0.000011290 8 1 0.000115852 -0.000002334 -0.000123739 9 1 -0.000082268 -0.000044685 -0.000068679 10 1 0.000070273 -0.000001386 0.000092420 11 1 -0.000080081 0.000139724 0.000052941 12 1 0.000065195 -0.000067414 -0.000146120 13 1 -0.000080561 0.000038716 0.000065952 14 1 0.000040243 0.000016460 -0.000053369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274614 RMS 0.000110366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333831 RMS 0.000099613 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00239 0.00299 0.00306 0.03050 0.03082 Eigenvalues --- 0.04608 0.04654 0.05009 0.05284 0.05518 Eigenvalues --- 0.05521 0.09009 0.09027 0.12599 0.12684 Eigenvalues --- 0.14504 0.15989 0.15992 0.15998 0.16000 Eigenvalues --- 0.16020 0.20510 0.21948 0.26779 0.28970 Eigenvalues --- 0.28986 0.33971 0.33982 0.33986 0.33986 Eigenvalues --- 0.34098 0.34099 0.34153 0.34156 0.34156 Eigenvalues --- 0.34158 Eigenvectors required to have negative eigenvalues: D10 D13 D12 D15 D16 1 0.33376 0.33364 0.33364 0.33351 0.33224 D11 D18 D14 D17 D27 1 0.33224 0.33211 0.33211 0.33071 -0.01754 RFO step: Lambda0=6.809844293D-06 Lambda=-1.41388678D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01445379 RMS(Int)= 0.00010810 Iteration 2 RMS(Cart)= 0.00012276 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 6.14D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89599 0.00033 0.00000 0.00130 0.00130 2.89730 R2 2.07190 -0.00001 0.00000 -0.00004 -0.00004 2.07186 R3 2.07353 -0.00003 0.00000 -0.00011 -0.00011 2.07343 R4 2.07297 0.00003 0.00000 0.00013 0.00013 2.07310 R5 2.93160 0.00006 0.00000 0.00049 0.00049 2.93209 R6 2.07618 -0.00001 0.00000 0.00008 0.00008 2.07627 R7 2.07412 -0.00005 0.00000 -0.00025 -0.00025 2.07387 R8 2.89599 0.00033 0.00000 0.00130 0.00130 2.89730 R9 2.07412 -0.00005 0.00000 -0.00025 -0.00025 2.07387 R10 2.07618 -0.00001 0.00000 0.00008 0.00008 2.07627 R11 2.07190 -0.00001 0.00000 -0.00004 -0.00004 2.07186 R12 2.07353 -0.00003 0.00000 -0.00011 -0.00011 2.07343 R13 2.07297 0.00003 0.00000 0.00013 0.00013 2.07310 A1 1.94544 0.00025 0.00000 0.00241 0.00241 1.94785 A2 1.93982 -0.00014 0.00000 -0.00146 -0.00146 1.93836 A3 1.94007 0.00005 0.00000 0.00014 0.00014 1.94021 A4 1.87996 -0.00006 0.00000 -0.00040 -0.00040 1.87956 A5 1.88002 -0.00012 0.00000 -0.00045 -0.00045 1.87957 A6 1.87546 0.00002 0.00000 -0.00032 -0.00032 1.87514 A7 1.98282 -0.00016 0.00000 -0.00116 -0.00116 1.98166 A8 1.89967 0.00015 0.00000 0.00166 0.00166 1.90132 A9 1.90230 0.00003 0.00000 0.00009 0.00009 1.90239 A10 1.90976 -0.00001 0.00000 -0.00022 -0.00022 1.90954 A11 1.91971 0.00006 0.00000 0.00042 0.00042 1.92013 A12 1.84436 -0.00006 0.00000 -0.00075 -0.00075 1.84362 A13 1.98282 -0.00016 0.00000 -0.00116 -0.00116 1.98166 A14 1.91971 0.00006 0.00000 0.00042 0.00042 1.92013 A15 1.90976 -0.00001 0.00000 -0.00022 -0.00022 1.90954 A16 1.90230 0.00003 0.00000 0.00009 0.00009 1.90239 A17 1.89967 0.00015 0.00000 0.00166 0.00166 1.90132 A18 1.84436 -0.00006 0.00000 -0.00075 -0.00075 1.84362 A19 1.94544 0.00025 0.00000 0.00241 0.00241 1.94785 A20 1.93982 -0.00014 0.00000 -0.00146 -0.00146 1.93836 A21 1.94007 0.00005 0.00000 0.00014 0.00014 1.94021 A22 1.87996 -0.00006 0.00000 -0.00040 -0.00040 1.87956 A23 1.88002 -0.00012 0.00000 -0.00045 -0.00045 1.87957 A24 1.87546 0.00002 0.00000 -0.00032 -0.00032 1.87514 D1 -3.11577 -0.00003 0.00000 -0.01291 -0.01290 -3.12867 D2 -0.98333 -0.00004 0.00000 -0.01277 -0.01277 -0.99609 D3 1.02021 -0.00002 0.00000 -0.01271 -0.01271 1.00750 D4 -1.01835 -0.00003 0.00000 -0.01278 -0.01278 -1.03113 D5 1.11409 -0.00004 0.00000 -0.01264 -0.01264 1.10144 D6 3.11763 -0.00002 0.00000 -0.01259 -0.01259 3.10504 D7 1.06977 -0.00007 0.00000 -0.01406 -0.01406 1.05570 D8 -3.08098 -0.00008 0.00000 -0.01392 -0.01392 -3.09491 D9 -1.07744 -0.00006 0.00000 -0.01387 -0.01387 -1.09131 D10 2.09249 0.00011 0.00000 -0.01779 -0.01779 2.07470 D11 -2.05307 0.00008 0.00000 -0.01818 -0.01818 -2.07125 D12 -0.03434 0.00003 0.00000 -0.01897 -0.01897 -0.05331 D13 -0.03434 0.00003 0.00000 -0.01897 -0.01897 -0.05331 D14 2.10328 0.00001 0.00000 -0.01935 -0.01935 2.08392 D15 -2.16118 -0.00005 0.00000 -0.02014 -0.02014 -2.18132 D16 -2.05307 0.00008 0.00000 -0.01818 -0.01818 -2.07125 D17 0.08455 0.00006 0.00000 -0.01857 -0.01857 0.06598 D18 2.10328 0.00001 0.00000 -0.01935 -0.01935 2.08392 D19 -3.11577 -0.00003 0.00000 -0.01291 -0.01290 -3.12867 D20 -1.01835 -0.00003 0.00000 -0.01278 -0.01278 -1.03113 D21 1.06977 -0.00007 0.00000 -0.01406 -0.01406 1.05570 D22 1.02021 -0.00002 0.00000 -0.01271 -0.01271 1.00750 D23 3.11763 -0.00002 0.00000 -0.01259 -0.01259 3.10504 D24 -1.07744 -0.00006 0.00000 -0.01387 -0.01387 -1.09131 D25 -0.98333 -0.00004 0.00000 -0.01277 -0.01277 -0.99609 D26 1.11409 -0.00004 0.00000 -0.01264 -0.01264 1.10144 D27 -3.08098 -0.00008 0.00000 -0.01392 -0.01392 -3.09491 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.036248 0.001800 NO RMS Displacement 0.014467 0.001200 NO Predicted change in Energy=-3.679762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048628 0.010549 0.029501 2 6 0 -0.007581 -0.010672 1.561507 3 6 0 1.391180 -0.028951 2.232764 4 6 0 1.657292 1.187799 3.126831 5 1 0 2.657607 1.149118 3.573963 6 1 0 1.583685 2.121121 2.554677 7 1 0 0.928503 1.245279 3.944786 8 1 0 1.509989 -0.942903 2.828550 9 1 0 2.167772 -0.078151 1.457101 10 1 0 -0.568318 0.867582 1.909950 11 1 0 -0.591150 -0.881770 1.885576 12 1 0 -0.955064 0.036258 -0.410947 13 1 0 0.594401 0.890719 -0.332856 14 1 0 0.561146 -0.877586 -0.360409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533184 0.000000 3 C 2.580383 1.551597 0.000000 4 C 3.683365 2.580383 1.533184 0.000000 5 H 4.546023 3.535296 2.188721 1.096382 0.000000 6 H 3.631450 2.839552 2.182543 1.097210 1.771170 7 H 4.198595 2.851962 2.183747 1.097036 1.771033 8 H 3.298382 2.185743 1.097445 2.156516 2.499844 9 H 2.556694 2.178902 1.098713 2.156668 2.495443 10 H 2.156668 1.098713 2.178902 2.556694 3.640714 11 H 2.156516 1.097445 2.185743 3.298382 4.186834 12 H 1.096382 2.188721 3.535296 4.546023 5.492664 13 H 1.097210 2.182543 2.839552 3.631450 4.425701 14 H 1.097036 2.183747 2.851962 4.198595 4.897139 6 7 8 9 10 6 H 0.000000 7 H 1.768832 0.000000 8 H 3.077123 2.524332 0.000000 9 H 2.526387 3.078284 1.749670 0.000000 10 H 2.572577 2.554151 2.905348 2.930132 0.000000 11 H 3.767620 3.327766 2.303849 2.905348 1.749670 12 H 4.425701 4.897139 4.186834 3.640714 2.495443 13 H 3.290960 4.305294 3.767620 2.572577 2.526387 14 H 4.305294 4.814168 3.327766 2.554151 3.078284 11 12 13 14 11 H 0.000000 12 H 2.499844 0.000000 13 H 3.077123 1.771170 0.000000 14 H 2.524332 1.771033 1.768832 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378695 -1.802327 -0.335879 2 6 0 -0.378695 -0.677092 0.378864 3 6 0 0.378695 0.677092 0.378864 4 6 0 -0.378695 1.802327 -0.335879 5 1 0 0.189820 2.739764 -0.328389 6 1 0 -0.577000 1.540998 -1.382899 7 1 0 -1.346279 1.995392 0.143701 8 1 0 0.591737 0.988321 1.409464 9 1 0 1.359083 0.547095 -0.099790 10 1 0 -1.359083 -0.547095 -0.099790 11 1 0 -0.591737 -0.988321 1.409464 12 1 0 -0.189820 -2.739764 -0.328389 13 1 0 0.577000 -1.540998 -1.382899 14 1 0 1.346279 -1.995392 0.143701 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9115415 3.7383445 3.7285048 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3359988176 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.68D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000550 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452701682 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057622 0.000070234 0.000026990 2 6 -0.000015079 -0.000063065 -0.000052655 3 6 -0.000000487 0.000003279 0.000083463 4 6 -0.000029766 0.000036759 -0.000082124 5 1 0.000008716 -0.000028316 -0.000030958 6 1 0.000022247 0.000044210 0.000007085 7 1 0.000024987 -0.000070428 -0.000026463 8 1 -0.000018114 -0.000047695 -0.000002565 9 1 -0.000041880 0.000066417 0.000042430 10 1 0.000055021 -0.000015945 -0.000068439 11 1 -0.000001838 -0.000028939 0.000042055 12 1 -0.000012658 0.000013175 0.000038760 13 1 -0.000004144 0.000025317 -0.000042913 14 1 -0.000044626 -0.000005001 0.000065332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083463 RMS 0.000042062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083646 RMS 0.000036616 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00176 0.00306 0.00346 0.03050 0.03098 Eigenvalues --- 0.04654 0.04659 0.04980 0.05284 0.05518 Eigenvalues --- 0.05524 0.09008 0.09023 0.12540 0.12683 Eigenvalues --- 0.14134 0.15991 0.15997 0.16000 0.16007 Eigenvalues --- 0.16034 0.20369 0.21948 0.26852 0.28986 Eigenvalues --- 0.29014 0.33979 0.33986 0.33986 0.33991 Eigenvalues --- 0.34098 0.34099 0.34156 0.34156 0.34156 Eigenvalues --- 0.34161 Eigenvectors required to have negative eigenvalues: D10 D13 D12 D15 D16 1 0.33740 0.33721 0.33721 0.33703 0.33097 D11 D18 D14 D17 D6 1 0.33097 0.33078 0.33078 0.32453 0.01551 RFO step: Lambda0=2.743990688D-07 Lambda=-7.98061307D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237663 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 9.46D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 -0.00008 0.00000 -0.00029 -0.00029 2.89700 R2 2.07186 -0.00001 0.00000 -0.00003 -0.00003 2.07183 R3 2.07343 0.00003 0.00000 0.00011 0.00011 2.07354 R4 2.07310 -0.00004 0.00000 -0.00012 -0.00012 2.07298 R5 2.93209 -0.00005 0.00000 -0.00008 -0.00008 2.93202 R6 2.07627 -0.00006 0.00000 -0.00021 -0.00021 2.07605 R7 2.07387 0.00004 0.00000 0.00010 0.00010 2.07397 R8 2.89730 -0.00008 0.00000 -0.00029 -0.00029 2.89700 R9 2.07387 0.00004 0.00000 0.00010 0.00010 2.07397 R10 2.07627 -0.00006 0.00000 -0.00021 -0.00021 2.07605 R11 2.07186 -0.00001 0.00000 -0.00003 -0.00003 2.07183 R12 2.07343 0.00003 0.00000 0.00011 0.00011 2.07354 R13 2.07310 -0.00004 0.00000 -0.00012 -0.00012 2.07298 A1 1.94785 -0.00005 0.00000 -0.00052 -0.00052 1.94733 A2 1.93836 0.00008 0.00000 0.00073 0.00073 1.93908 A3 1.94021 -0.00008 0.00000 -0.00057 -0.00057 1.93964 A4 1.87956 -0.00001 0.00000 -0.00013 -0.00013 1.87944 A5 1.87957 0.00005 0.00000 -0.00003 -0.00003 1.87954 A6 1.87514 0.00002 0.00000 0.00055 0.00055 1.87569 A7 1.98166 0.00002 0.00000 0.00007 0.00007 1.98174 A8 1.90132 -0.00004 0.00000 -0.00055 -0.00055 1.90077 A9 1.90239 0.00002 0.00000 0.00040 0.00040 1.90279 A10 1.90954 0.00000 0.00000 -0.00013 -0.00013 1.90941 A11 1.92013 -0.00002 0.00000 0.00016 0.00016 1.92028 A12 1.84362 0.00002 0.00000 0.00005 0.00005 1.84367 A13 1.98166 0.00002 0.00000 0.00007 0.00007 1.98174 A14 1.92013 -0.00002 0.00000 0.00016 0.00016 1.92028 A15 1.90954 0.00000 0.00000 -0.00013 -0.00013 1.90941 A16 1.90239 0.00002 0.00000 0.00040 0.00040 1.90279 A17 1.90132 -0.00004 0.00000 -0.00055 -0.00055 1.90077 A18 1.84362 0.00002 0.00000 0.00005 0.00005 1.84367 A19 1.94785 -0.00005 0.00000 -0.00052 -0.00052 1.94733 A20 1.93836 0.00008 0.00000 0.00073 0.00073 1.93908 A21 1.94021 -0.00008 0.00000 -0.00057 -0.00057 1.93964 A22 1.87956 -0.00001 0.00000 -0.00013 -0.00013 1.87944 A23 1.87957 0.00005 0.00000 -0.00003 -0.00003 1.87954 A24 1.87514 0.00002 0.00000 0.00055 0.00055 1.87569 D1 -3.12867 0.00000 0.00000 0.00153 0.00153 -3.12714 D2 -0.99609 -0.00002 0.00000 0.00100 0.00100 -0.99509 D3 1.00750 -0.00001 0.00000 0.00098 0.00098 1.00848 D4 -1.03113 0.00001 0.00000 0.00151 0.00151 -1.02962 D5 1.10144 -0.00001 0.00000 0.00099 0.00099 1.10243 D6 3.10504 0.00000 0.00000 0.00096 0.00096 3.10601 D7 1.05570 0.00003 0.00000 0.00231 0.00231 1.05801 D8 -3.09491 0.00002 0.00000 0.00179 0.00179 -3.09312 D9 -1.09131 0.00003 0.00000 0.00176 0.00176 -1.08954 D10 2.07470 -0.00004 0.00000 -0.00512 -0.00512 2.06958 D11 -2.07125 -0.00001 0.00000 -0.00444 -0.00444 -2.07569 D12 -0.05331 0.00000 0.00000 -0.00437 -0.00437 -0.05768 D13 -0.05331 0.00000 0.00000 -0.00437 -0.00437 -0.05768 D14 2.08392 0.00003 0.00000 -0.00368 -0.00368 2.08024 D15 -2.18132 0.00004 0.00000 -0.00361 -0.00361 -2.18494 D16 -2.07125 -0.00001 0.00000 -0.00444 -0.00444 -2.07569 D17 0.06598 0.00002 0.00000 -0.00375 -0.00375 0.06223 D18 2.08392 0.00003 0.00000 -0.00368 -0.00368 2.08024 D19 -3.12867 0.00000 0.00000 0.00153 0.00153 -3.12714 D20 -1.03113 0.00001 0.00000 0.00151 0.00151 -1.02962 D21 1.05570 0.00003 0.00000 0.00231 0.00231 1.05801 D22 1.00750 -0.00001 0.00000 0.00098 0.00098 1.00848 D23 3.10504 0.00000 0.00000 0.00096 0.00096 3.10601 D24 -1.09131 0.00003 0.00000 0.00176 0.00176 -1.08954 D25 -0.99609 -0.00002 0.00000 0.00100 0.00100 -0.99509 D26 1.10144 -0.00001 0.00000 0.00099 0.00099 1.10243 D27 -3.09491 0.00002 0.00000 0.00179 0.00179 -3.09312 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005856 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-2.618089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049342 0.012188 0.030047 2 6 0 -0.007729 -0.012398 1.561816 3 6 0 1.390577 -0.030111 2.233942 4 6 0 1.657181 1.188475 3.125092 5 1 0 2.657870 1.150320 3.571387 6 1 0 1.583340 2.121013 2.551578 7 1 0 0.929164 1.246737 3.943597 8 1 0 1.508740 -0.943009 2.831570 9 1 0 2.167436 -0.081052 1.458818 10 1 0 -0.569495 0.864674 1.911227 11 1 0 -0.590677 -0.884644 1.884092 12 1 0 -0.954312 0.038953 -0.410378 13 1 0 0.595293 0.892925 -0.330838 14 1 0 0.561361 -0.875680 -0.360954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533028 0.000000 3 C 2.580282 1.551557 0.000000 4 C 3.680774 2.580282 1.533028 0.000000 5 H 4.543220 3.534927 2.188197 1.096363 0.000000 6 H 3.627452 2.839467 2.182976 1.097268 1.771121 7 H 4.196912 2.852380 2.183154 1.096975 1.770949 8 H 3.300117 2.185862 1.097499 2.156714 2.499971 9 H 2.556639 2.178685 1.098601 2.156045 2.493943 10 H 2.156045 1.098601 2.178685 2.556639 3.640550 11 H 2.156714 1.097499 2.185862 3.300117 4.188210 12 H 1.096363 2.188197 3.534927 4.543220 5.489758 13 H 1.097268 2.182976 2.839467 3.627452 4.421293 14 H 1.096975 2.183154 2.852380 4.196912 4.895235 6 7 8 9 10 6 H 0.000000 7 H 1.769187 0.000000 8 H 3.077692 2.523391 0.000000 9 H 2.526734 3.077413 1.749657 0.000000 10 H 2.573545 2.553915 2.904102 2.930847 0.000000 11 H 3.769066 3.330806 2.304056 2.904102 1.749657 12 H 4.421293 4.895235 4.188210 3.640550 2.493943 13 H 3.285233 4.302029 3.769066 2.573545 2.526734 14 H 4.302029 4.813429 3.330806 2.553915 3.077413 11 12 13 14 11 H 0.000000 12 H 2.499971 0.000000 13 H 3.077692 1.771121 0.000000 14 H 2.523391 1.770949 1.769187 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378209 -1.801106 -0.337312 2 6 0 -0.378209 -0.677340 0.380433 3 6 0 0.378209 0.677340 0.380433 4 6 0 -0.378209 1.801106 -0.337312 5 1 0 0.190778 2.738241 -0.330736 6 1 0 -0.575711 1.538423 -1.384207 7 1 0 -1.345805 1.995265 0.141661 8 1 0 0.589430 0.989818 1.411087 9 1 0 1.359312 0.547482 -0.096533 10 1 0 -1.359312 -0.547482 -0.096533 11 1 0 -0.589430 -0.989818 1.411087 12 1 0 -0.190778 -2.738241 -0.330736 13 1 0 0.575711 -1.538423 -1.384207 14 1 0 1.345805 -1.995265 0.141661 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8795387 3.7425322 3.7302648 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3481160361 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.68D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452701963 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014855 -0.000009912 -0.000012732 2 6 0.000006342 0.000009774 0.000022470 3 6 -0.000006402 -0.000010005 -0.000022351 4 6 0.000012036 -0.000000916 0.000018312 5 1 0.000021824 -0.000001027 -0.000001906 6 1 -0.000013961 -0.000020968 0.000006582 7 1 0.000003785 0.000015590 0.000001992 8 1 -0.000023310 0.000015800 0.000015774 9 1 0.000000216 -0.000002688 -0.000029517 10 1 0.000004696 0.000021556 0.000019794 11 1 0.000023936 -0.000013396 -0.000017013 12 1 -0.000019622 0.000009483 -0.000002451 13 1 0.000003028 -0.000021024 0.000015057 14 1 0.000002288 0.000007733 -0.000014011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029517 RMS 0.000014577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023872 RMS 0.000011861 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00294 0.00306 0.00316 0.03050 0.03133 Eigenvalues --- 0.04654 0.04665 0.04998 0.05284 0.05518 Eigenvalues --- 0.05539 0.09008 0.09024 0.12566 0.12683 Eigenvalues --- 0.14145 0.15991 0.15997 0.16000 0.16024 Eigenvalues --- 0.16094 0.20388 0.21948 0.26847 0.28986 Eigenvalues --- 0.29057 0.33983 0.33986 0.33986 0.34001 Eigenvalues --- 0.34099 0.34102 0.34156 0.34156 0.34160 Eigenvalues --- 0.34170 Eigenvectors required to have negative eigenvalues: D17 D18 D14 D15 D11 1 -0.33854 -0.33591 -0.33591 -0.33328 -0.32871 D16 D12 D13 D10 D3 1 -0.32871 -0.32608 -0.32608 -0.31888 0.03645 RFO step: Lambda0=5.146884565D-08 Lambda=-1.07497332D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108117 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89700 0.00002 0.00000 0.00007 0.00007 2.89707 R2 2.07183 0.00002 0.00000 0.00004 0.00004 2.07186 R3 2.07354 -0.00002 0.00000 -0.00005 -0.00005 2.07349 R4 2.07298 0.00000 0.00000 0.00001 0.00001 2.07299 R5 2.93202 -0.00002 0.00000 -0.00007 -0.00007 2.93195 R6 2.07605 0.00002 0.00000 0.00004 0.00004 2.07610 R7 2.07397 -0.00001 0.00000 -0.00001 -0.00001 2.07396 R8 2.89700 0.00002 0.00000 0.00007 0.00007 2.89707 R9 2.07397 -0.00001 0.00000 -0.00001 -0.00001 2.07396 R10 2.07605 0.00002 0.00000 0.00004 0.00004 2.07610 R11 2.07183 0.00002 0.00000 0.00004 0.00004 2.07186 R12 2.07354 -0.00002 0.00000 -0.00005 -0.00005 2.07349 R13 2.07298 0.00000 0.00000 0.00001 0.00001 2.07299 A1 1.94733 0.00000 0.00000 0.00008 0.00008 1.94741 A2 1.93908 -0.00002 0.00000 -0.00016 -0.00016 1.93893 A3 1.93964 0.00002 0.00000 0.00011 0.00011 1.93975 A4 1.87944 0.00001 0.00000 0.00006 0.00006 1.87949 A5 1.87954 0.00000 0.00000 0.00005 0.00005 1.87959 A6 1.87569 -0.00001 0.00000 -0.00015 -0.00015 1.87555 A7 1.98174 0.00002 0.00000 0.00002 0.00002 1.98176 A8 1.90077 0.00001 0.00000 0.00011 0.00011 1.90088 A9 1.90279 -0.00001 0.00000 -0.00014 -0.00014 1.90264 A10 1.90941 -0.00002 0.00000 -0.00006 -0.00006 1.90935 A11 1.92028 0.00000 0.00000 -0.00010 -0.00010 1.92019 A12 1.84367 0.00001 0.00000 0.00018 0.00018 1.84384 A13 1.98174 0.00002 0.00000 0.00002 0.00002 1.98176 A14 1.92028 0.00000 0.00000 -0.00010 -0.00010 1.92019 A15 1.90941 -0.00002 0.00000 -0.00006 -0.00006 1.90935 A16 1.90279 -0.00001 0.00000 -0.00014 -0.00014 1.90264 A17 1.90077 0.00001 0.00000 0.00011 0.00011 1.90088 A18 1.84367 0.00001 0.00000 0.00018 0.00018 1.84384 A19 1.94733 0.00000 0.00000 0.00008 0.00008 1.94741 A20 1.93908 -0.00002 0.00000 -0.00016 -0.00016 1.93893 A21 1.93964 0.00002 0.00000 0.00011 0.00011 1.93975 A22 1.87944 0.00001 0.00000 0.00006 0.00006 1.87949 A23 1.87954 0.00000 0.00000 0.00005 0.00005 1.87959 A24 1.87569 -0.00001 0.00000 -0.00015 -0.00015 1.87555 D1 -3.12714 0.00001 0.00000 0.00069 0.00069 -3.12646 D2 -0.99509 0.00000 0.00000 0.00071 0.00071 -0.99438 D3 1.00848 0.00001 0.00000 0.00090 0.00090 1.00938 D4 -1.02962 0.00001 0.00000 0.00070 0.00070 -1.02892 D5 1.10243 0.00000 0.00000 0.00073 0.00073 1.10316 D6 3.10601 0.00001 0.00000 0.00092 0.00092 3.10693 D7 1.05801 0.00000 0.00000 0.00049 0.00049 1.05850 D8 -3.09312 -0.00001 0.00000 0.00051 0.00051 -3.09261 D9 -1.08954 0.00000 0.00000 0.00071 0.00071 -1.08884 D10 2.06958 0.00001 0.00000 0.00178 0.00178 2.07136 D11 -2.07569 0.00000 0.00000 0.00154 0.00154 -2.07415 D12 -0.05768 0.00000 0.00000 0.00167 0.00167 -0.05601 D13 -0.05768 0.00000 0.00000 0.00167 0.00167 -0.05601 D14 2.08024 -0.00001 0.00000 0.00143 0.00143 2.08167 D15 -2.18494 -0.00001 0.00000 0.00156 0.00156 -2.18338 D16 -2.07569 0.00000 0.00000 0.00154 0.00154 -2.07415 D17 0.06223 -0.00001 0.00000 0.00130 0.00130 0.06353 D18 2.08024 -0.00001 0.00000 0.00143 0.00143 2.08167 D19 -3.12714 0.00001 0.00000 0.00069 0.00069 -3.12646 D20 -1.02962 0.00001 0.00000 0.00070 0.00070 -1.02892 D21 1.05801 0.00000 0.00000 0.00049 0.00049 1.05850 D22 1.00848 0.00001 0.00000 0.00090 0.00090 1.00938 D23 3.10601 0.00001 0.00000 0.00092 0.00092 3.10693 D24 -1.08954 0.00000 0.00000 0.00071 0.00071 -1.08884 D25 -0.99509 0.00000 0.00000 0.00071 0.00071 -0.99438 D26 1.10243 0.00000 0.00000 0.00073 0.00073 1.10316 D27 -3.09312 -0.00001 0.00000 0.00051 0.00051 -3.09261 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-2.801380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049237 0.011553 0.029807 2 6 0 -0.007617 -0.011825 1.561638 3 6 0 1.390736 -0.029643 2.233584 4 6 0 1.657076 1.188302 3.125748 5 1 0 2.658090 1.150501 3.571392 6 1 0 1.582142 2.121229 2.553057 7 1 0 0.929491 1.245474 3.944724 8 1 0 1.509069 -0.942908 2.830603 9 1 0 2.167497 -0.079803 1.458278 10 1 0 -0.568953 0.865739 1.910574 11 1 0 -0.590738 -0.883718 1.884529 12 1 0 -0.954440 0.039125 -0.410565 13 1 0 0.596155 0.891422 -0.331654 14 1 0 0.560347 -0.877055 -0.360721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.580300 1.551522 0.000000 4 C 3.681676 2.580300 1.533064 0.000000 5 H 4.543802 3.534983 2.188300 1.096383 0.000000 6 H 3.628680 2.839043 2.182877 1.097244 1.771153 7 H 4.198092 2.852730 2.183270 1.096982 1.771002 8 H 3.299479 2.185755 1.097491 2.156634 2.500276 9 H 2.556541 2.178629 1.098623 2.156172 2.493909 10 H 2.156172 1.098623 2.178629 2.556541 3.640496 11 H 2.156634 1.097491 2.185755 3.299479 4.187892 12 H 1.096383 2.188300 3.534983 4.543802 5.490129 13 H 1.097244 2.182877 2.839043 3.628680 4.421817 14 H 1.096982 2.183270 2.852730 4.198092 4.896225 6 7 8 9 10 6 H 0.000000 7 H 1.769078 0.000000 8 H 3.077549 2.523131 0.000000 9 H 2.526999 3.077569 1.749787 0.000000 10 H 2.572207 2.554858 2.904450 2.930321 0.000000 11 H 3.768029 3.330008 2.303855 2.904450 1.749787 12 H 4.421817 4.896225 4.187892 3.640496 2.493909 13 H 3.287271 4.303937 3.768029 2.572207 2.526999 14 H 4.303937 4.814379 3.330008 2.554858 3.077569 11 12 13 14 11 H 0.000000 12 H 2.500276 0.000000 13 H 3.077549 1.771153 0.000000 14 H 2.523131 1.771002 1.769078 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378356 -1.801536 -0.336806 2 6 0 -0.378356 -0.677238 0.379872 3 6 0 0.378356 0.677238 0.379872 4 6 0 -0.378356 1.801536 -0.336806 5 1 0 0.191117 2.738403 -0.330900 6 1 0 -0.577276 1.538925 -1.383424 7 1 0 -1.345344 1.996149 0.143224 8 1 0 0.590185 0.989252 1.410534 9 1 0 1.359112 0.547274 -0.097830 10 1 0 -1.359112 -0.547274 -0.097830 11 1 0 -0.590185 -0.989252 1.410534 12 1 0 -0.191117 -2.738403 -0.330900 13 1 0 0.577276 -1.538925 -1.383424 14 1 0 1.345344 -1.996149 0.143224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8919161 3.7411314 3.7296726 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3455083764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.68D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452702019 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007087 0.000002938 0.000000225 2 6 -0.000009940 -0.000001245 0.000004814 3 6 0.000007474 -0.000008226 0.000000066 4 6 0.000007469 -0.000001473 -0.000000980 5 1 0.000005774 -0.000006164 -0.000005943 6 1 0.000001756 -0.000001180 -0.000000011 7 1 0.000005548 -0.000000091 -0.000000480 8 1 -0.000002445 0.000000759 -0.000001826 9 1 -0.000000480 0.000002608 -0.000004859 10 1 0.000002427 0.000004872 0.000001004 11 1 0.000002860 0.000000836 0.000001004 12 1 -0.000006398 0.000003767 0.000007178 13 1 -0.000002036 0.000000105 0.000000566 14 1 -0.000004923 0.000002493 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009940 RMS 0.000004170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004081 RMS 0.000001425 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00297 0.00306 0.00309 0.03050 0.03138 Eigenvalues --- 0.04654 0.04743 0.05014 0.05284 0.05518 Eigenvalues --- 0.05547 0.09008 0.09032 0.12597 0.12683 Eigenvalues --- 0.14098 0.15991 0.15997 0.16000 0.16028 Eigenvalues --- 0.16132 0.20307 0.21948 0.26879 0.28986 Eigenvalues --- 0.29076 0.33984 0.33986 0.33986 0.34011 Eigenvalues --- 0.34099 0.34105 0.34156 0.34156 0.34159 Eigenvalues --- 0.34179 Eigenvectors required to have negative eigenvalues: D15 D18 D14 D17 D12 1 -0.33738 -0.33578 -0.33578 -0.33418 -0.32829 D13 D16 D11 D10 D2 1 -0.32829 -0.32669 -0.32669 -0.31920 0.03566 RFO step: Lambda0=1.206250646D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.42D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 0.00000 0.00000 0.00000 0.00000 2.89707 R2 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R3 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R4 2.07299 0.00000 0.00000 0.00000 0.00000 2.07300 R5 2.93195 0.00000 0.00000 0.00001 0.00001 2.93197 R6 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R7 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07395 R8 2.89707 0.00000 0.00000 0.00000 0.00000 2.89707 R9 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07395 R10 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R11 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R12 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R13 2.07299 0.00000 0.00000 0.00000 0.00000 2.07300 A1 1.94741 0.00000 0.00000 -0.00002 -0.00002 1.94739 A2 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A3 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A4 1.87949 0.00000 0.00000 0.00002 0.00002 1.87951 A5 1.87959 0.00000 0.00000 0.00001 0.00001 1.87960 A6 1.87555 0.00000 0.00000 -0.00002 -0.00002 1.87553 A7 1.98176 0.00000 0.00000 0.00000 0.00000 1.98175 A8 1.90088 0.00000 0.00000 -0.00002 -0.00002 1.90087 A9 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90263 A10 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A11 1.92019 0.00000 0.00000 -0.00001 -0.00001 1.92018 A12 1.84384 0.00000 0.00000 0.00004 0.00004 1.84388 A13 1.98176 0.00000 0.00000 0.00000 0.00000 1.98175 A14 1.92019 0.00000 0.00000 -0.00001 -0.00001 1.92018 A15 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A16 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90263 A17 1.90088 0.00000 0.00000 -0.00002 -0.00002 1.90087 A18 1.84384 0.00000 0.00000 0.00004 0.00004 1.84388 A19 1.94741 0.00000 0.00000 -0.00002 -0.00002 1.94739 A20 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A21 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A22 1.87949 0.00000 0.00000 0.00002 0.00002 1.87951 A23 1.87959 0.00000 0.00000 0.00001 0.00001 1.87960 A24 1.87555 0.00000 0.00000 -0.00002 -0.00002 1.87553 D1 -3.12646 0.00000 0.00000 0.00008 0.00008 -3.12638 D2 -0.99438 0.00000 0.00000 0.00007 0.00007 -0.99431 D3 1.00938 0.00000 0.00000 0.00010 0.00010 1.00949 D4 -1.02892 0.00000 0.00000 0.00008 0.00008 -1.02883 D5 1.10316 0.00000 0.00000 0.00008 0.00008 1.10323 D6 3.10693 0.00000 0.00000 0.00011 0.00011 3.10704 D7 1.05850 0.00000 0.00000 0.00007 0.00007 1.05857 D8 -3.09261 0.00000 0.00000 0.00006 0.00006 -3.09255 D9 -1.08884 0.00000 0.00000 0.00009 0.00009 -1.08875 D10 2.07136 0.00000 0.00000 -0.00005 -0.00005 2.07131 D11 -2.07415 0.00000 0.00000 -0.00007 -0.00007 -2.07422 D12 -0.05601 0.00000 0.00000 -0.00003 -0.00003 -0.05604 D13 -0.05601 0.00000 0.00000 -0.00003 -0.00003 -0.05604 D14 2.08167 0.00000 0.00000 -0.00005 -0.00005 2.08161 D15 -2.18338 0.00000 0.00000 -0.00001 -0.00001 -2.18339 D16 -2.07415 0.00000 0.00000 -0.00007 -0.00007 -2.07422 D17 0.06353 0.00000 0.00000 -0.00010 -0.00010 0.06343 D18 2.08167 0.00000 0.00000 -0.00005 -0.00005 2.08161 D19 -3.12646 0.00000 0.00000 0.00008 0.00008 -3.12638 D20 -1.02892 0.00000 0.00000 0.00008 0.00008 -1.02883 D21 1.05850 0.00000 0.00000 0.00007 0.00007 1.05857 D22 1.00938 0.00000 0.00000 0.00010 0.00010 1.00949 D23 3.10693 0.00000 0.00000 0.00011 0.00011 3.10704 D24 -1.08884 0.00000 0.00000 0.00009 0.00009 -1.08875 D25 -0.99438 0.00000 0.00000 0.00007 0.00007 -0.99431 D26 1.10316 0.00000 0.00000 0.00008 0.00008 1.10323 D27 -3.09261 0.00000 0.00000 0.00006 0.00006 -3.09255 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-7.075252D-10 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) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0986 -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) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0986 -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) 111.5782 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0925 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1397 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.687 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6924 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4608 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5464 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9125 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.0135 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.3977 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0187 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6445 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5464 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0187 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3977 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0135 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.9125 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.6445 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5782 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0925 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1397 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.687 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6924 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4608 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.1329 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.9741 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.8334 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.9526 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 63.2062 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0137 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.6478 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -177.1934 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.3859 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.6803 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -118.8398 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -3.2091 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -3.2091 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 119.2708 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -125.0985 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -118.8398 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 3.6401 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 119.2708 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1329 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.9526 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.6478 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.8334 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.0137 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.3859 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -56.9741 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 63.2062 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -177.1934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049237 0.011553 0.029807 2 6 0 -0.007617 -0.011825 1.561638 3 6 0 1.390736 -0.029643 2.233584 4 6 0 1.657076 1.188302 3.125748 5 1 0 2.658090 1.150501 3.571392 6 1 0 1.582142 2.121229 2.553057 7 1 0 0.929491 1.245474 3.944724 8 1 0 1.509069 -0.942908 2.830603 9 1 0 2.167497 -0.079803 1.458278 10 1 0 -0.568953 0.865739 1.910574 11 1 0 -0.590738 -0.883718 1.884529 12 1 0 -0.954440 0.039125 -0.410565 13 1 0 0.596155 0.891422 -0.331654 14 1 0 0.560347 -0.877055 -0.360721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.580300 1.551522 0.000000 4 C 3.681676 2.580300 1.533064 0.000000 5 H 4.543802 3.534983 2.188300 1.096383 0.000000 6 H 3.628680 2.839043 2.182877 1.097244 1.771153 7 H 4.198092 2.852730 2.183270 1.096982 1.771002 8 H 3.299479 2.185755 1.097491 2.156634 2.500276 9 H 2.556541 2.178629 1.098623 2.156172 2.493909 10 H 2.156172 1.098623 2.178629 2.556541 3.640496 11 H 2.156634 1.097491 2.185755 3.299479 4.187892 12 H 1.096383 2.188300 3.534983 4.543802 5.490129 13 H 1.097244 2.182877 2.839043 3.628680 4.421817 14 H 1.096982 2.183270 2.852730 4.198092 4.896225 6 7 8 9 10 6 H 0.000000 7 H 1.769078 0.000000 8 H 3.077549 2.523131 0.000000 9 H 2.526999 3.077569 1.749787 0.000000 10 H 2.572207 2.554858 2.904450 2.930321 0.000000 11 H 3.768029 3.330008 2.303855 2.904450 1.749787 12 H 4.421817 4.896225 4.187892 3.640496 2.493909 13 H 3.287271 4.303937 3.768029 2.572207 2.526999 14 H 4.303937 4.814379 3.330008 2.554858 3.077569 11 12 13 14 11 H 0.000000 12 H 2.500276 0.000000 13 H 3.077549 1.771153 0.000000 14 H 2.523131 1.771002 1.769078 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378356 -1.801536 -0.336806 2 6 0 -0.378356 -0.677238 0.379872 3 6 0 0.378356 0.677238 0.379872 4 6 0 -0.378356 1.801536 -0.336806 5 1 0 0.191117 2.738403 -0.330900 6 1 0 -0.577276 1.538925 -1.383424 7 1 0 -1.345344 1.996149 0.143224 8 1 0 0.590185 0.989252 1.410534 9 1 0 1.359112 0.547274 -0.097830 10 1 0 -1.359112 -0.547274 -0.097830 11 1 0 -0.590185 -0.989252 1.410534 12 1 0 -0.191117 -2.738403 -0.330900 13 1 0 0.577276 -1.538925 -1.383424 14 1 0 1.345344 -1.996149 0.143224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8919161 3.7411314 3.7296726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17574 -10.17556 -10.17019 -10.17019 -0.78459 Alpha occ. eigenvalues -- -0.71726 -0.62688 -0.57040 -0.45534 -0.43209 Alpha occ. eigenvalues -- -0.41722 -0.39264 -0.36008 -0.35998 -0.32439 Alpha occ. eigenvalues -- -0.31612 -0.31398 Alpha virt. eigenvalues -- 0.09470 0.12710 0.13712 0.14493 0.16495 Alpha virt. eigenvalues -- 0.17314 0.17746 0.18180 0.19241 0.19580 Alpha virt. eigenvalues -- 0.24791 0.27681 0.28885 0.51835 0.52052 Alpha virt. eigenvalues -- 0.53327 0.57360 0.59256 0.60574 0.63595 Alpha virt. eigenvalues -- 0.67326 0.67992 0.72648 0.81533 0.84169 Alpha virt. eigenvalues -- 0.87879 0.88084 0.88359 0.90602 0.90841 Alpha virt. eigenvalues -- 0.94237 0.95958 0.96966 0.98760 0.99215 Alpha virt. eigenvalues -- 1.02254 1.20610 1.42117 1.47047 1.51486 Alpha virt. eigenvalues -- 1.64747 1.68064 1.76148 1.88069 1.90261 Alpha virt. eigenvalues -- 1.95791 1.98553 2.01504 2.11102 2.14166 Alpha virt. eigenvalues -- 2.26045 2.29678 2.30718 2.37394 2.38967 Alpha virt. eigenvalues -- 2.42829 2.55053 2.66063 2.70506 4.11753 Alpha virt. eigenvalues -- 4.21762 4.38339 4.52389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054257 0.378304 -0.036686 0.001380 -0.000145 0.000492 2 C 0.378304 4.968241 0.366340 -0.036686 0.004520 -0.003918 3 C -0.036686 0.366340 4.968241 0.378304 -0.029520 -0.037276 4 C 0.001380 -0.036686 0.378304 5.054257 0.372373 0.379154 5 H -0.000145 0.004520 -0.029520 0.372373 0.582245 -0.031905 6 H 0.000492 -0.003918 -0.037276 0.379154 -0.031905 0.580298 7 H 0.000036 -0.005120 -0.034306 0.378334 -0.031746 -0.033307 8 H 0.002923 -0.033430 0.375727 -0.038917 -0.002736 0.005303 9 H -0.007107 -0.049497 0.384170 -0.039033 -0.002910 -0.004244 10 H -0.039033 0.384170 -0.049497 -0.007107 0.000316 0.002826 11 H -0.038917 0.375727 -0.033430 0.002923 -0.000211 -0.000009 12 H 0.372373 -0.029520 0.004520 -0.000145 0.000003 -0.000050 13 H 0.379154 -0.037276 -0.003918 0.000492 -0.000050 0.000453 14 H 0.378334 -0.034306 -0.005120 0.000036 0.000008 0.000017 7 8 9 10 11 12 1 C 0.000036 0.002923 -0.007107 -0.039033 -0.038917 0.372373 2 C -0.005120 -0.033430 -0.049497 0.384170 0.375727 -0.029520 3 C -0.034306 0.375727 0.384170 -0.049497 -0.033430 0.004520 4 C 0.378334 -0.038917 -0.039033 -0.007107 0.002923 -0.000145 5 H -0.031746 -0.002736 -0.002910 0.000316 -0.000211 0.000003 6 H -0.033307 0.005303 -0.004244 0.002826 -0.000009 -0.000050 7 H 0.579726 -0.004689 0.005206 0.002510 0.000539 0.000008 8 H -0.004689 0.606193 -0.038449 0.003924 -0.009352 -0.000211 9 H 0.005206 -0.038449 0.603550 0.003728 0.003924 0.000316 10 H 0.002510 0.003924 0.003728 0.603550 -0.038449 -0.002910 11 H 0.000539 -0.009352 0.003924 -0.038449 0.606193 -0.002736 12 H 0.000008 -0.000211 0.000316 -0.002910 -0.002736 0.582245 13 H 0.000017 -0.000009 0.002826 -0.004244 0.005303 -0.031905 14 H -0.000001 0.000539 0.002510 0.005206 -0.004689 -0.031746 13 14 1 C 0.379154 0.378334 2 C -0.037276 -0.034306 3 C -0.003918 -0.005120 4 C 0.000492 0.000036 5 H -0.000050 0.000008 6 H 0.000453 0.000017 7 H 0.000017 -0.000001 8 H -0.000009 0.000539 9 H 0.002826 0.002510 10 H -0.004244 0.005206 11 H 0.005303 -0.004689 12 H -0.031905 -0.031746 13 H 0.580298 -0.033307 14 H -0.033307 0.579726 Mulliken charges: 1 1 C -0.445365 2 C -0.247550 3 C -0.247550 4 C -0.445365 5 H 0.139760 6 H 0.142166 7 H 0.142793 8 H 0.133184 9 H 0.135011 10 H 0.135011 11 H 0.133184 12 H 0.139760 13 H 0.142166 14 H 0.142793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020646 2 C 0.020646 3 C 0.020646 4 C -0.020646 Electronic spatial extent (au): = 413.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0624 Tot= 0.0624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1717 YY= -28.6025 ZZ= -27.9204 XY= 0.2444 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0598 YY= -0.3709 ZZ= 0.3111 XY= 0.2444 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2752 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1695 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9521 XYZ= -0.4611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.3492 YYYY= -400.3256 ZZZZ= -78.7536 XXXY= 20.3679 XXXZ= 0.0000 YYYX= 27.0190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.1168 XXZZ= -28.6896 YYZZ= -81.9911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.2542 N-N= 1.303455083764D+02 E-N=-6.260584020298D+02 KE= 1.567929284180D+02 Symmetry A KE= 7.964273939936D+01 Symmetry B KE= 7.715018901865D+01 B after Tr= -0.039327 0.026570 0.011594 Rot= 0.999977 -0.001515 -0.005819 0.002998 Ang= -0.77 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=1.53306378 B2=1.55152159 B3=1.53306378 B4=1.09638286 B5=1.09724387 B6=1.09698158 B7=1.09749123 B8=1.09862337 B9=1.09862337 B10=1.09749123 B11=1.09638286 B12=1.09724387 B13=1.09698158 A1=113.54636897 A2=113.54636897 A3=111.57821032 A4=111.09250206 A5=111.13965104 A6=110.01872032 A7=109.39768998 A8=108.9125236 A9=109.01347543 A10=111.57821032 A11=111.09250206 A12=111.13965104 D1=118.68033073 D2=-179.13290356 D3=-58.95259125 D4=60.64778838 D5=-118.83978482 D6=-3.20906244 D7=122.15884092 D8=-123.03367106 D9=-179.13290356 D10=-58.95259125 D11=60.64778838 1\1\GINC-COMPUTE-0-15\FTS\RB3LYP\6-31G(d)\C4H10\BESSELMAN\27-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C4H10 eclipsed butane C2v\\0,1\C,0.0711179286,0.0016027782,0.021 5541259\C,0.0142642215,-0.0217750865,1.5533849585\C,1.4126170758,-0.03 95934542,2.2253306772\C,1.6789574863,1.1783514969,3.117495152\H,2.6799 710065,1.1405506073,3.5631389585\H,1.6040232391,2.1112789382,2.5448038 277\H,0.9513727768,1.2355234314,3.9364703931\H,1.5309499122,-0.9528583 061,2.8223496394\H,2.1893782455,-0.0897531505,1.4500246708\H,-0.547071 6969,0.8557891478,1.902320934\H,-0.5688571211,-0.893668273,1.876276213 1\H,-0.9325587725,0.0291749316,-0.4188187082\H,0.6180367209,0.88147189 6,-0.3399071794\H,0.5822278969,-0.8870045712,-0.3689739323\\Version=EM 64L-G09RevD.01\State=1-A\HF=-158.452702\RMSD=4.784e-09\RMSF=4.170e-06\ Dipole=-0.0055386,-0.0212727,0.010962\Quadrupole=0.1042523,0.1295562,- 0.2338085,-0.0252202,-0.1131446,-0.2102281\PG=C02 [X(C4H10)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 1 minutes 16.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 27 06:38:24 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" ------------------------- C4H10 eclipsed butane C2v ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0492366192,0.0115528486,0.0298073901 C,0,-0.0076170879,-0.011825016,1.5616382227 C,0,1.3907357664,-0.0296433838,2.2335839414 C,0,1.6570761769,1.1883015673,3.1257484162 H,0,2.6580896971,1.1505006778,3.5713922228 H,0,1.5821419297,2.1212290086,2.5530570919 H,0,0.9294914674,1.2454735018,3.9447236574 H,0,1.5090686028,-0.9429082357,2.8306029036 H,0,2.1674969361,-0.0798030801,1.458277935 H,0,-0.5689530063,0.8657392182,1.9105741983 H,0,-0.5907384305,-0.8837182026,1.8845294773 H,0,-0.9544400819,0.0391250021,-0.410565444 H,0,0.5961554115,0.8914219665,-0.3316539151 H,0,0.5603465875,-0.8770545008,-0.360720668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5515 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5331 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.5782 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.0925 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.1397 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.687 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.6924 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.4608 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5464 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.9125 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.0135 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.3977 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 110.0187 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.6445 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5464 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 110.0187 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.3977 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.0135 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.9125 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.6445 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.5782 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0925 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.1397 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.687 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.6924 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.4608 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -179.1329 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -56.9741 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 57.8334 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -58.9526 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 63.2062 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.0137 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 60.6478 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -177.1934 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -62.3859 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 118.6803 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -118.8398 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -3.2091 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) -3.2091 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 119.2708 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -125.0985 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -118.8398 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 3.6401 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) 119.2708 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -179.1329 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -58.9526 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 60.6478 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 57.8334 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 178.0137 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -62.3859 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -56.9741 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 63.2062 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -177.1934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049237 0.011553 0.029807 2 6 0 -0.007617 -0.011825 1.561638 3 6 0 1.390736 -0.029643 2.233584 4 6 0 1.657076 1.188302 3.125748 5 1 0 2.658090 1.150501 3.571392 6 1 0 1.582142 2.121229 2.553057 7 1 0 0.929491 1.245474 3.944724 8 1 0 1.509069 -0.942908 2.830603 9 1 0 2.167497 -0.079803 1.458278 10 1 0 -0.568953 0.865739 1.910574 11 1 0 -0.590738 -0.883718 1.884529 12 1 0 -0.954440 0.039125 -0.410565 13 1 0 0.596155 0.891422 -0.331654 14 1 0 0.560347 -0.877055 -0.360721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.580300 1.551522 0.000000 4 C 3.681676 2.580300 1.533064 0.000000 5 H 4.543802 3.534983 2.188300 1.096383 0.000000 6 H 3.628680 2.839043 2.182877 1.097244 1.771153 7 H 4.198092 2.852730 2.183270 1.096982 1.771002 8 H 3.299479 2.185755 1.097491 2.156634 2.500276 9 H 2.556541 2.178629 1.098623 2.156172 2.493909 10 H 2.156172 1.098623 2.178629 2.556541 3.640496 11 H 2.156634 1.097491 2.185755 3.299479 4.187892 12 H 1.096383 2.188300 3.534983 4.543802 5.490129 13 H 1.097244 2.182877 2.839043 3.628680 4.421817 14 H 1.096982 2.183270 2.852730 4.198092 4.896225 6 7 8 9 10 6 H 0.000000 7 H 1.769078 0.000000 8 H 3.077549 2.523131 0.000000 9 H 2.526999 3.077569 1.749787 0.000000 10 H 2.572207 2.554858 2.904450 2.930321 0.000000 11 H 3.768029 3.330008 2.303855 2.904450 1.749787 12 H 4.421817 4.896225 4.187892 3.640496 2.493909 13 H 3.287271 4.303937 3.768029 2.572207 2.526999 14 H 4.303937 4.814379 3.330008 2.554858 3.077569 11 12 13 14 11 H 0.000000 12 H 2.500276 0.000000 13 H 3.077549 1.771153 0.000000 14 H 2.523131 1.771002 1.769078 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378356 -1.801536 -0.336806 2 6 0 -0.378356 -0.677238 0.379872 3 6 0 0.378356 0.677238 0.379872 4 6 0 -0.378356 1.801536 -0.336806 5 1 0 0.191117 2.738403 -0.330900 6 1 0 -0.577276 1.538925 -1.383424 7 1 0 -1.345344 1.996149 0.143224 8 1 0 0.590185 0.989252 1.410534 9 1 0 1.359112 0.547274 -0.097830 10 1 0 -1.359112 -0.547274 -0.097830 11 1 0 -0.590185 -0.989252 1.410534 12 1 0 -0.191117 -2.738403 -0.330900 13 1 0 0.577276 -1.538925 -1.383424 14 1 0 1.345344 -1.996149 0.143224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8919161 3.7411314 3.7296726 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3455083764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.68D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/115083/Gau-24197.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. Requested convergence on RMS density matrix=1.00D-08 within 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) = -158.452702019 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7888252. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.46D-15 4.17D-09 XBig12= 2.45D+01 2.44D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.46D-15 4.17D-09 XBig12= 7.36D-01 2.08D-01. 24 vectors produced by pass 2 Test12= 4.46D-15 4.17D-09 XBig12= 8.37D-03 1.32D-02. 24 vectors produced by pass 3 Test12= 4.46D-15 4.17D-09 XBig12= 3.46D-05 9.45D-04. 24 vectors produced by pass 4 Test12= 4.46D-15 4.17D-09 XBig12= 4.53D-08 3.94D-05. 14 vectors produced by pass 5 Test12= 4.46D-15 4.17D-09 XBig12= 3.17D-11 8.02D-07. 3 vectors produced by pass 6 Test12= 4.46D-15 4.17D-09 XBig12= 2.39D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 137 with 24 vectors. Isotropic polarizability for W= 0.000000 43.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17574 -10.17556 -10.17019 -10.17019 -0.78459 Alpha occ. eigenvalues -- -0.71726 -0.62688 -0.57040 -0.45534 -0.43209 Alpha occ. eigenvalues -- -0.41722 -0.39264 -0.36008 -0.35998 -0.32439 Alpha occ. eigenvalues -- -0.31612 -0.31398 Alpha virt. eigenvalues -- 0.09470 0.12710 0.13712 0.14493 0.16495 Alpha virt. eigenvalues -- 0.17314 0.17746 0.18180 0.19241 0.19580 Alpha virt. eigenvalues -- 0.24791 0.27681 0.28885 0.51835 0.52052 Alpha virt. eigenvalues -- 0.53327 0.57360 0.59256 0.60574 0.63595 Alpha virt. eigenvalues -- 0.67326 0.67992 0.72648 0.81533 0.84169 Alpha virt. eigenvalues -- 0.87879 0.88084 0.88359 0.90602 0.90841 Alpha virt. eigenvalues -- 0.94237 0.95958 0.96966 0.98760 0.99215 Alpha virt. eigenvalues -- 1.02254 1.20610 1.42117 1.47047 1.51486 Alpha virt. eigenvalues -- 1.64747 1.68064 1.76148 1.88069 1.90261 Alpha virt. eigenvalues -- 1.95791 1.98553 2.01504 2.11102 2.14166 Alpha virt. eigenvalues -- 2.26045 2.29678 2.30718 2.37394 2.38967 Alpha virt. eigenvalues -- 2.42829 2.55053 2.66063 2.70506 4.11753 Alpha virt. eigenvalues -- 4.21762 4.38339 4.52389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054257 0.378304 -0.036686 0.001380 -0.000145 0.000492 2 C 0.378304 4.968241 0.366340 -0.036686 0.004520 -0.003918 3 C -0.036686 0.366340 4.968241 0.378304 -0.029520 -0.037276 4 C 0.001380 -0.036686 0.378304 5.054257 0.372373 0.379154 5 H -0.000145 0.004520 -0.029520 0.372373 0.582244 -0.031905 6 H 0.000492 -0.003918 -0.037276 0.379154 -0.031905 0.580298 7 H 0.000036 -0.005120 -0.034306 0.378334 -0.031746 -0.033307 8 H 0.002923 -0.033430 0.375727 -0.038917 -0.002736 0.005303 9 H -0.007107 -0.049497 0.384170 -0.039033 -0.002910 -0.004244 10 H -0.039033 0.384170 -0.049497 -0.007107 0.000316 0.002826 11 H -0.038917 0.375727 -0.033430 0.002923 -0.000211 -0.000009 12 H 0.372373 -0.029520 0.004520 -0.000145 0.000003 -0.000050 13 H 0.379154 -0.037276 -0.003918 0.000492 -0.000050 0.000453 14 H 0.378334 -0.034306 -0.005120 0.000036 0.000008 0.000017 7 8 9 10 11 12 1 C 0.000036 0.002923 -0.007107 -0.039033 -0.038917 0.372373 2 C -0.005120 -0.033430 -0.049497 0.384170 0.375727 -0.029520 3 C -0.034306 0.375727 0.384170 -0.049497 -0.033430 0.004520 4 C 0.378334 -0.038917 -0.039033 -0.007107 0.002923 -0.000145 5 H -0.031746 -0.002736 -0.002910 0.000316 -0.000211 0.000003 6 H -0.033307 0.005303 -0.004244 0.002826 -0.000009 -0.000050 7 H 0.579726 -0.004689 0.005206 0.002510 0.000539 0.000008 8 H -0.004689 0.606193 -0.038449 0.003924 -0.009352 -0.000211 9 H 0.005206 -0.038449 0.603550 0.003728 0.003924 0.000316 10 H 0.002510 0.003924 0.003728 0.603550 -0.038449 -0.002910 11 H 0.000539 -0.009352 0.003924 -0.038449 0.606193 -0.002736 12 H 0.000008 -0.000211 0.000316 -0.002910 -0.002736 0.582244 13 H 0.000017 -0.000009 0.002826 -0.004244 0.005303 -0.031905 14 H -0.000001 0.000539 0.002510 0.005206 -0.004689 -0.031746 13 14 1 C 0.379154 0.378334 2 C -0.037276 -0.034306 3 C -0.003918 -0.005120 4 C 0.000492 0.000036 5 H -0.000050 0.000008 6 H 0.000453 0.000017 7 H 0.000017 -0.000001 8 H -0.000009 0.000539 9 H 0.002826 0.002510 10 H -0.004244 0.005206 11 H 0.005303 -0.004689 12 H -0.031905 -0.031746 13 H 0.580298 -0.033307 14 H -0.033307 0.579726 Mulliken charges: 1 1 C -0.445365 2 C -0.247550 3 C -0.247550 4 C -0.445365 5 H 0.139760 6 H 0.142166 7 H 0.142793 8 H 0.133184 9 H 0.135011 10 H 0.135011 11 H 0.133184 12 H 0.139760 13 H 0.142166 14 H 0.142793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020646 2 C 0.020646 3 C 0.020646 4 C -0.020646 APT charges: 1 1 C 0.099910 2 C 0.124459 3 C 0.124459 4 C 0.099910 5 H -0.039579 6 H -0.032150 7 H -0.033658 8 H -0.064142 9 H -0.054840 10 H -0.054840 11 H -0.064142 12 H -0.039579 13 H -0.032150 14 H -0.033658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005477 2 C 0.005477 3 C 0.005477 4 C -0.005477 Electronic spatial extent (au): = 413.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0624 Tot= 0.0624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1717 YY= -28.6025 ZZ= -27.9204 XY= 0.2444 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0598 YY= -0.3709 ZZ= 0.3111 XY= 0.2444 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2752 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1695 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9521 XYZ= -0.4611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.3492 YYYY= -400.3255 ZZZZ= -78.7535 XXXY= 20.3679 XXXZ= 0.0000 YYYX= 27.0190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.1168 XXZZ= -28.6896 YYZZ= -81.9911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.2542 N-N= 1.303455083764D+02 E-N=-6.260584039643D+02 KE= 1.567929290605D+02 Symmetry A KE= 7.964273973525D+01 Symmetry B KE= 7.715018932529D+01 Exact polarizability: 41.328 -0.548 48.543 0.000 0.000 41.212 Approx polarizability: 56.188 0.627 55.832 0.000 0.000 56.249 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -123.7790 -17.2029 -0.0010 0.0005 0.0006 13.8919 Low frequencies --- 27.9197 253.0129 259.1118 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5741711 0.5306663 0.6763279 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- -123.7564 253.0127 259.0798 Red. masses -- 1.9795 1.0465 1.1747 Frc consts -- 0.0179 0.0395 0.0465 IR Inten -- 0.0139 0.0003 0.0160 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.13 -0.01 -0.04 0.01 0.05 0.03 0.00 2 6 -0.04 0.02 -0.13 0.01 -0.01 -0.01 -0.06 -0.03 -0.01 3 6 0.04 -0.02 -0.13 -0.01 0.01 -0.01 -0.06 -0.03 0.01 4 6 -0.05 0.09 0.13 0.01 0.04 0.01 0.05 0.03 0.00 5 1 -0.02 0.07 0.15 -0.13 0.12 0.38 0.30 -0.12 -0.29 6 1 -0.20 0.21 0.12 0.35 0.24 -0.11 -0.26 -0.09 0.09 7 1 0.03 0.05 0.29 -0.15 -0.22 -0.22 0.21 0.37 0.19 8 1 0.27 -0.15 -0.14 -0.03 -0.02 0.00 -0.06 -0.05 0.02 9 1 -0.07 -0.02 -0.35 0.01 0.02 0.01 -0.05 -0.07 0.04 10 1 0.07 0.02 -0.35 -0.01 -0.02 0.01 -0.05 -0.07 -0.04 11 1 -0.27 0.15 -0.14 0.03 0.02 0.00 -0.06 -0.05 -0.02 12 1 0.02 -0.07 0.15 0.13 -0.12 0.38 0.30 -0.12 0.29 13 1 0.20 -0.21 0.12 -0.35 -0.24 -0.11 -0.26 -0.09 -0.09 14 1 -0.03 -0.05 0.29 0.15 0.22 -0.22 0.21 0.37 -0.19 4 5 6 B A A Frequencies -- 368.7043 384.1148 745.8925 Red. masses -- 1.7558 2.1983 1.2058 Frc consts -- 0.1406 0.1911 0.3952 IR Inten -- 0.2112 0.0089 3.2495 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.02 -0.01 0.18 0.02 0.03 -0.04 -0.01 2 6 -0.08 -0.08 0.11 -0.11 0.08 -0.01 0.01 -0.04 0.07 3 6 -0.08 -0.08 -0.11 0.11 -0.08 -0.01 -0.01 0.04 0.07 4 6 0.05 0.07 -0.02 0.01 -0.18 0.02 -0.03 0.04 -0.01 5 1 0.14 0.01 0.28 -0.20 -0.06 0.03 0.02 0.02 -0.13 6 1 0.19 0.33 -0.11 0.09 -0.24 0.02 0.18 -0.16 0.00 7 1 0.00 0.07 -0.11 -0.06 -0.40 -0.01 -0.12 0.18 -0.25 8 1 0.15 -0.06 -0.17 0.29 -0.09 -0.04 0.41 -0.01 0.00 9 1 -0.17 -0.20 -0.27 0.02 -0.20 -0.17 -0.20 0.00 -0.31 10 1 -0.17 -0.20 0.27 -0.02 0.20 -0.17 0.20 0.00 -0.31 11 1 0.15 -0.06 0.17 -0.29 0.09 -0.04 -0.41 0.01 0.00 12 1 0.14 0.01 -0.28 0.20 0.06 0.03 -0.02 -0.02 -0.13 13 1 0.19 0.33 0.11 -0.09 0.24 0.02 -0.18 0.16 0.00 14 1 0.00 0.07 0.11 0.06 0.40 -0.01 0.12 -0.18 -0.25 7 8 9 B A B Frequencies -- 802.4811 838.5151 988.7735 Red. masses -- 1.1485 2.0220 2.1999 Frc consts -- 0.4358 0.8376 1.2672 IR Inten -- 1.7359 0.0112 1.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.11 0.05 -0.05 0.15 0.07 2 6 0.03 -0.03 0.06 0.15 0.08 -0.04 0.07 -0.13 -0.05 3 6 0.03 -0.03 -0.06 -0.15 -0.08 -0.04 0.07 -0.13 0.05 4 6 0.00 0.00 -0.04 0.00 -0.11 0.05 -0.05 0.15 -0.07 5 1 -0.03 0.02 0.14 0.37 -0.34 0.21 -0.28 0.30 -0.25 6 1 -0.24 0.29 -0.06 0.14 0.05 -0.02 -0.09 -0.03 -0.01 7 1 0.11 -0.12 0.24 0.00 0.23 -0.10 -0.09 -0.02 -0.09 8 1 -0.33 0.14 -0.04 -0.05 -0.10 -0.06 0.06 -0.35 0.12 9 1 0.19 -0.03 0.28 -0.18 0.08 -0.14 0.08 -0.20 0.09 10 1 0.19 -0.03 -0.28 0.18 -0.08 -0.14 0.08 -0.20 -0.09 11 1 -0.33 0.14 0.04 0.05 0.10 -0.06 0.06 -0.35 -0.12 12 1 -0.03 0.02 -0.14 -0.37 0.34 0.21 -0.28 0.30 0.25 13 1 -0.24 0.29 0.06 -0.14 -0.05 -0.02 -0.09 -0.03 0.01 14 1 0.11 -0.12 -0.24 0.00 -0.23 -0.10 -0.09 -0.02 0.09 10 11 12 A B A Frequencies -- 1014.2356 1027.6672 1088.4291 Red. masses -- 1.2832 1.4122 2.3217 Frc consts -- 0.7777 0.8787 1.6205 IR Inten -- 0.4005 2.4012 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.08 0.10 0.00 -0.02 0.07 -0.09 -0.04 2 6 0.01 -0.03 -0.07 -0.07 0.05 0.01 0.02 0.21 0.04 3 6 -0.01 0.03 -0.07 -0.07 0.05 -0.01 -0.02 -0.21 0.04 4 6 0.03 0.01 0.08 0.10 0.00 0.02 -0.07 0.09 -0.04 5 1 -0.07 0.07 -0.21 -0.27 0.22 -0.11 -0.10 0.11 -0.12 6 1 0.19 -0.36 0.13 -0.09 -0.17 0.09 -0.04 0.00 -0.02 7 1 -0.07 -0.02 -0.14 0.10 -0.38 0.17 -0.11 0.10 -0.13 8 1 -0.19 -0.33 0.08 0.04 0.04 -0.03 -0.08 -0.45 0.12 9 1 0.08 0.26 0.04 -0.12 -0.32 0.00 0.03 -0.33 0.17 10 1 -0.08 -0.26 0.04 -0.12 -0.32 0.00 -0.03 0.33 0.17 11 1 0.19 0.33 0.08 0.04 0.04 0.03 0.08 0.45 0.12 12 1 0.07 -0.07 -0.21 -0.27 0.22 0.11 0.10 -0.11 -0.12 13 1 -0.19 0.36 0.13 -0.09 -0.17 -0.09 0.04 0.00 -0.02 14 1 0.07 0.02 -0.14 0.10 -0.38 -0.17 0.11 -0.10 -0.13 13 14 15 A B B Frequencies -- 1178.5302 1190.9438 1317.5097 Red. masses -- 1.9146 1.7532 1.1335 Frc consts -- 1.5668 1.4651 1.1593 IR Inten -- 0.0229 0.3183 0.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.01 -0.02 -0.03 0.09 0.05 -0.01 0.04 2 6 -0.17 0.00 -0.01 0.01 0.02 -0.15 -0.03 -0.02 -0.01 3 6 0.17 0.00 -0.01 0.01 0.02 0.15 -0.03 -0.02 0.01 4 6 -0.11 -0.02 0.01 -0.02 -0.03 -0.09 0.05 -0.01 -0.04 5 1 0.24 -0.23 0.07 0.03 -0.06 0.22 -0.09 0.08 0.03 6 1 0.14 0.14 -0.08 -0.20 0.32 -0.14 -0.13 0.06 -0.02 7 1 -0.11 0.37 -0.17 0.11 0.01 0.17 0.09 -0.13 0.10 8 1 -0.08 -0.03 0.05 0.33 0.10 0.06 -0.01 -0.26 0.07 9 1 0.25 0.20 0.10 -0.15 -0.23 -0.12 -0.06 0.56 -0.20 10 1 -0.25 -0.20 0.10 -0.15 -0.23 0.12 -0.06 0.56 0.20 11 1 0.08 0.03 0.05 0.33 0.10 -0.06 -0.01 -0.26 -0.07 12 1 -0.24 0.23 0.07 0.03 -0.06 -0.22 -0.09 0.08 -0.03 13 1 -0.14 -0.14 -0.08 -0.20 0.32 0.14 -0.13 0.06 0.02 14 1 0.11 -0.37 -0.17 0.11 0.01 -0.17 0.09 -0.13 -0.10 16 17 18 A B A Frequencies -- 1318.8239 1362.3724 1404.5973 Red. masses -- 1.1913 1.3032 1.4406 Frc consts -- 1.2208 1.4252 1.6746 IR Inten -- 0.0196 7.4649 0.2484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 -0.03 -0.02 0.02 -0.03 -0.03 0.00 2 6 0.00 0.02 -0.05 0.01 0.10 0.05 -0.02 0.13 0.03 3 6 0.00 -0.02 -0.05 0.01 0.10 -0.05 0.02 -0.13 0.03 4 6 -0.02 0.03 0.07 -0.03 -0.02 -0.02 0.03 0.03 0.00 5 1 0.03 0.00 -0.12 0.11 -0.11 0.09 -0.05 0.07 -0.06 6 1 0.15 -0.16 0.08 0.05 0.02 -0.04 -0.08 -0.02 0.03 7 1 -0.11 0.05 -0.13 0.04 -0.01 0.09 -0.03 -0.09 -0.05 8 1 -0.10 0.46 -0.17 -0.05 -0.60 0.17 -0.06 0.34 -0.10 9 1 0.03 -0.35 0.11 0.02 -0.20 0.07 0.01 0.54 -0.17 10 1 -0.03 0.35 0.11 0.02 -0.20 -0.07 -0.01 -0.54 -0.17 11 1 0.10 -0.46 -0.17 -0.05 -0.60 -0.17 0.06 -0.34 -0.10 12 1 -0.03 0.00 -0.12 0.11 -0.11 -0.09 0.05 -0.07 -0.06 13 1 -0.15 0.16 0.08 0.05 0.02 0.04 0.08 0.02 0.03 14 1 0.11 -0.05 -0.13 0.04 -0.01 -0.09 0.03 0.09 -0.05 19 20 21 A B A Frequencies -- 1441.4247 1441.7035 1520.6378 Red. masses -- 1.2297 1.2472 1.0471 Frc consts -- 1.5053 1.5274 1.4265 IR Inten -- 0.7666 1.5654 0.2628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 -0.04 0.08 0.05 -0.02 -0.01 0.00 2 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.00 -0.02 3 6 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 0.00 -0.02 4 6 0.05 -0.07 0.05 -0.04 0.08 -0.05 0.02 0.01 0.00 5 1 -0.32 0.17 -0.20 0.29 -0.14 0.21 0.07 -0.04 0.15 6 1 -0.17 0.36 -0.03 0.16 -0.38 0.04 -0.28 -0.08 0.08 7 1 -0.05 0.29 -0.27 0.05 -0.29 0.27 -0.12 -0.04 -0.23 8 1 -0.02 0.00 0.00 0.00 0.09 -0.02 0.37 -0.01 -0.09 9 1 -0.03 -0.03 -0.02 -0.01 0.04 -0.03 0.18 0.09 0.35 10 1 0.03 0.03 -0.02 -0.01 0.04 0.03 -0.18 -0.09 0.35 11 1 0.02 0.00 0.00 0.00 0.09 0.02 -0.37 0.01 -0.09 12 1 0.32 -0.17 -0.20 0.29 -0.14 -0.21 -0.07 0.04 0.15 13 1 0.17 -0.36 -0.03 0.16 -0.38 -0.04 0.28 0.08 0.08 14 1 0.05 -0.29 -0.27 0.05 -0.29 -0.27 0.12 0.04 -0.23 22 23 24 B B A Frequencies -- 1526.7047 1531.3808 1532.6039 Red. masses -- 1.0466 1.0425 1.0412 Frc consts -- 1.4372 1.4404 1.4410 IR Inten -- 1.4650 2.7889 8.3213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.03 0.00 0.02 0.01 -0.01 0.03 2 6 0.03 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 0.01 3 6 0.03 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 4 6 -0.01 -0.02 -0.02 0.03 0.00 -0.02 -0.01 0.01 0.03 5 1 -0.23 0.13 0.08 -0.12 0.08 0.44 0.23 -0.14 -0.41 6 1 0.26 -0.09 -0.04 -0.28 -0.30 0.12 0.06 0.32 -0.07 7 1 0.17 0.28 0.23 -0.01 0.24 -0.17 -0.10 -0.35 -0.02 8 1 -0.31 0.05 0.05 0.05 -0.02 -0.02 0.09 -0.04 0.00 9 1 -0.12 -0.07 -0.26 0.05 -0.02 0.08 0.02 0.03 0.05 10 1 -0.12 -0.07 0.26 0.05 -0.02 -0.08 -0.02 -0.03 0.05 11 1 -0.31 0.05 -0.05 0.05 -0.02 0.02 -0.09 0.04 0.00 12 1 -0.23 0.13 -0.08 -0.12 0.08 -0.44 -0.23 0.14 -0.41 13 1 0.26 -0.09 0.04 -0.28 -0.30 -0.12 -0.06 -0.32 -0.07 14 1 0.17 0.28 -0.23 -0.01 0.24 0.17 0.10 0.35 -0.02 25 26 27 B A B Frequencies -- 1537.5753 1541.9059 3033.1235 Red. masses -- 1.0838 1.0728 1.0577 Frc consts -- 1.5096 1.5027 5.7332 IR Inten -- 5.0792 0.1660 32.1437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.01 2 6 0.05 0.01 -0.02 -0.04 -0.02 0.02 -0.04 -0.01 0.02 3 6 0.05 0.01 0.02 0.04 0.02 0.02 -0.04 -0.01 -0.02 4 6 0.02 0.02 0.01 0.02 0.02 0.00 0.01 0.00 0.01 5 1 0.16 -0.08 0.01 0.18 -0.09 0.12 0.04 0.06 0.00 6 1 -0.26 0.02 0.06 -0.36 -0.04 0.08 -0.03 -0.05 -0.18 7 1 -0.14 -0.17 -0.23 -0.17 -0.16 -0.28 -0.16 0.03 0.09 8 1 -0.37 0.02 0.09 -0.27 -0.04 0.09 0.07 0.13 0.43 9 1 -0.16 -0.12 -0.33 -0.12 -0.13 -0.24 0.41 -0.06 -0.21 10 1 -0.16 -0.12 0.33 0.12 0.13 -0.24 0.41 -0.06 0.21 11 1 -0.37 0.02 -0.09 0.27 0.04 0.09 0.07 0.13 -0.43 12 1 0.16 -0.08 -0.01 -0.18 0.09 0.12 0.04 0.06 0.00 13 1 -0.26 0.02 -0.06 0.36 0.04 0.08 -0.03 -0.05 0.18 14 1 -0.14 -0.17 0.23 0.17 0.16 -0.28 -0.16 0.03 -0.09 28 29 30 A B A Frequencies -- 3033.6212 3039.9166 3040.6851 Red. masses -- 1.0613 1.0383 1.0385 Frc consts -- 5.7548 5.6533 5.6572 IR Inten -- 6.6701 59.0353 6.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.02 2 6 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 3 6 -0.05 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 6 0.00 0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 -0.02 5 1 -0.08 -0.12 -0.01 0.20 0.32 0.01 -0.18 -0.29 -0.01 6 1 0.02 0.04 0.13 -0.07 -0.10 -0.37 0.07 0.11 0.39 7 1 0.08 -0.01 -0.04 -0.33 0.06 0.17 0.36 -0.07 -0.19 8 1 0.04 0.09 0.29 -0.03 -0.06 -0.19 -0.02 -0.03 -0.10 9 1 0.53 -0.08 -0.27 -0.14 0.02 0.07 -0.16 0.02 0.08 10 1 -0.53 0.08 -0.27 -0.14 0.02 -0.07 0.16 -0.02 0.08 11 1 -0.04 -0.09 0.29 -0.03 -0.06 0.19 0.02 0.03 -0.10 12 1 0.08 0.12 -0.01 0.20 0.32 -0.01 0.18 0.29 -0.01 13 1 -0.02 -0.04 0.13 -0.07 -0.10 0.37 -0.07 -0.11 0.39 14 1 -0.08 0.01 -0.04 -0.33 0.06 -0.17 -0.36 0.07 -0.19 31 32 33 B A B Frequencies -- 3056.8806 3071.6053 3104.4134 Red. masses -- 1.1035 1.0998 1.1029 Frc consts -- 6.0754 6.1135 6.2626 IR Inten -- 11.0821 22.8765 28.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 -0.01 0.02 0.01 -0.03 0.05 2 6 -0.03 0.02 -0.05 -0.01 0.02 -0.06 0.01 0.00 0.02 3 6 -0.03 0.02 0.05 0.01 -0.02 -0.06 0.01 0.00 -0.02 4 6 0.01 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.03 -0.05 5 1 -0.02 -0.04 0.00 -0.05 -0.07 0.00 0.11 0.17 -0.01 6 1 0.03 0.04 0.14 -0.04 -0.05 -0.19 0.10 0.13 0.50 7 1 -0.12 0.02 0.06 0.15 -0.02 -0.07 -0.34 0.06 0.16 8 1 -0.09 -0.13 -0.45 0.11 0.16 0.55 0.03 0.04 0.14 9 1 0.43 -0.06 -0.21 -0.26 0.03 0.12 -0.09 0.01 0.04 10 1 0.43 -0.06 0.21 0.26 -0.03 0.12 -0.09 0.01 -0.04 11 1 -0.09 -0.13 0.45 -0.11 -0.16 0.55 0.03 0.04 -0.14 12 1 -0.02 -0.04 0.00 0.05 0.07 0.00 0.11 0.17 0.01 13 1 0.03 0.04 -0.14 0.04 0.05 -0.19 0.10 0.13 -0.50 14 1 -0.12 0.02 -0.06 -0.15 0.02 -0.07 -0.34 0.06 -0.16 34 35 36 A A B Frequencies -- 3106.6943 3108.9439 3109.8266 Red. masses -- 1.1031 1.1020 1.1016 Frc consts -- 6.2731 6.2755 6.2770 IR Inten -- 55.4919 38.7186 90.8627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.03 0.04 -0.03 -0.05 -0.03 -0.01 2 6 -0.01 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 3 6 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 4 6 0.05 0.01 -0.04 -0.03 -0.04 -0.03 -0.05 -0.03 0.01 5 1 -0.14 -0.24 -0.01 0.28 0.45 0.00 0.29 0.47 0.01 6 1 0.06 0.07 0.27 0.07 0.10 0.41 0.01 0.02 0.10 7 1 -0.48 0.09 0.24 0.01 -0.01 -0.02 0.35 -0.08 -0.18 8 1 0.03 0.04 0.14 0.03 0.05 0.17 0.00 0.00 0.00 9 1 -0.12 0.02 0.05 -0.06 0.01 0.03 0.11 -0.02 -0.06 10 1 0.12 -0.02 0.05 0.06 -0.01 0.03 0.11 -0.02 0.06 11 1 -0.03 -0.04 0.14 -0.03 -0.05 0.17 0.00 0.00 0.00 12 1 0.14 0.24 -0.01 -0.28 -0.45 0.00 0.29 0.47 -0.01 13 1 -0.06 -0.07 0.27 -0.07 -0.10 0.41 0.01 0.02 -0.10 14 1 0.48 -0.09 0.24 -0.01 0.01 -0.02 0.35 -0.08 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 100.86908 482.40519 483.88730 X -0.12863 0.00000 0.99169 Y 0.99169 0.00000 0.12863 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.85868 0.17955 0.17900 Rotational constants (GHZ): 17.89192 3.74113 3.72967 1 imaginary frequencies ignored. Zero-point vibrational energy 348851.0 (Joules/Mol) 83.37739 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 364.03 372.76 530.48 552.65 1073.17 (Kelvin) 1154.59 1206.43 1422.62 1459.26 1478.58 1566.00 1695.64 1713.50 1895.60 1897.49 1960.15 2020.90 2073.89 2074.29 2187.86 2196.58 2203.31 2205.07 2212.23 2218.46 4363.98 4364.70 4373.76 4374.86 4398.16 4419.35 4466.55 4469.83 4473.07 4474.34 Zero-point correction= 0.132870 (Hartree/Particle) Thermal correction to Energy= 0.137810 Thermal correction to Enthalpy= 0.138754 Thermal correction to Gibbs Free Energy= 0.106388 Sum of electronic and zero-point Energies= -158.319832 Sum of electronic and thermal Energies= -158.314892 Sum of electronic and thermal Enthalpies= -158.313948 Sum of electronic and thermal Free Energies= -158.346314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.477 17.397 68.119 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.291 Vibrational 84.699 11.436 6.730 Vibration 1 0.664 1.758 1.709 Vibration 2 0.668 1.747 1.668 Vibration 3 0.741 1.537 1.085 Vibration 4 0.753 1.504 1.023 Q Log10(Q) Ln(Q) Total Bot 0.116126D-48 -48.935072 -112.677167 Total V=0 0.151671D+13 12.180903 28.047566 Vib (Bot) 0.243041D-60 -60.614321 -139.569632 Vib (Bot) 1 0.770285D+00 -0.113349 -0.260995 Vib (Bot) 2 0.750037D+00 -0.124917 -0.287632 Vib (Bot) 3 0.494217D+00 -0.306082 -0.704781 Vib (Bot) 4 0.469349D+00 -0.328505 -0.756410 Vib (V=0) 0.317435D+01 0.501654 1.155102 Vib (V=0) 1 0.141833D+01 0.151779 0.349483 Vib (V=0) 2 0.140142D+01 0.146568 0.337485 Vib (V=0) 3 0.120303D+01 0.080276 0.184843 Vib (V=0) 4 0.118578D+01 0.074002 0.170397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.274646D+05 4.438774 10.220654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007094 0.000002950 0.000000216 2 6 -0.000009954 -0.000001243 0.000004818 3 6 0.000007486 -0.000008233 0.000000065 4 6 0.000007481 -0.000001463 -0.000000983 5 1 0.000005770 -0.000006165 -0.000005945 6 1 0.000001755 -0.000001183 -0.000000011 7 1 0.000005543 -0.000000092 -0.000000475 8 1 -0.000002446 0.000000759 -0.000001825 9 1 -0.000000483 0.000002610 -0.000004857 10 1 0.000002430 0.000004871 0.000001002 11 1 0.000002861 0.000000835 0.000001004 12 1 -0.000006395 0.000003766 0.000007181 13 1 -0.000002036 0.000000102 0.000000567 14 1 -0.000004919 0.000002486 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009954 RMS 0.000004172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004082 RMS 0.000001426 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00234 0.00305 0.00323 0.03596 0.03644 Eigenvalues --- 0.04059 0.04129 0.04776 0.04783 0.04784 Eigenvalues --- 0.04791 0.07449 0.07458 0.11042 0.11600 Eigenvalues --- 0.12599 0.12650 0.13732 0.13866 0.16268 Eigenvalues --- 0.16298 0.21058 0.21502 0.28465 0.29355 Eigenvalues --- 0.30152 0.32574 0.32738 0.33415 0.33444 Eigenvalues --- 0.33455 0.33636 0.33688 0.33827 0.34508 Eigenvalues --- 0.34586 Eigenvectors required to have negative eigenvalues: D10 D16 D11 D13 D12 1 0.33961 0.33477 0.33477 0.33321 0.33321 D17 D18 D14 D15 D19 1 0.32993 0.32838 0.32838 0.32682 -0.02397 Angle between quadratic step and forces= 67.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 0.00000 0.00000 0.00000 0.00000 2.89707 R2 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R3 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R4 2.07299 0.00000 0.00000 0.00000 0.00000 2.07300 R5 2.93195 0.00000 0.00000 0.00002 0.00002 2.93197 R6 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R7 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07395 R8 2.89707 0.00000 0.00000 0.00000 0.00000 2.89707 R9 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07395 R10 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R11 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R12 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R13 2.07299 0.00000 0.00000 0.00000 0.00000 2.07300 A1 1.94741 0.00000 0.00000 -0.00002 -0.00002 1.94738 A2 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A3 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A4 1.87949 0.00000 0.00000 0.00002 0.00002 1.87951 A5 1.87959 0.00000 0.00000 0.00002 0.00002 1.87961 A6 1.87555 0.00000 0.00000 -0.00002 -0.00002 1.87552 A7 1.98176 0.00000 0.00000 0.00000 0.00000 1.98175 A8 1.90088 0.00000 0.00000 -0.00002 -0.00002 1.90086 A9 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90264 A10 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A11 1.92019 0.00000 0.00000 -0.00001 -0.00001 1.92018 A12 1.84384 0.00000 0.00000 0.00005 0.00005 1.84389 A13 1.98176 0.00000 0.00000 0.00000 0.00000 1.98175 A14 1.92019 0.00000 0.00000 -0.00001 -0.00001 1.92018 A15 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A16 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90264 A17 1.90088 0.00000 0.00000 -0.00002 -0.00002 1.90086 A18 1.84384 0.00000 0.00000 0.00005 0.00005 1.84389 A19 1.94741 0.00000 0.00000 -0.00002 -0.00002 1.94738 A20 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A21 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A22 1.87949 0.00000 0.00000 0.00002 0.00002 1.87951 A23 1.87959 0.00000 0.00000 0.00002 0.00002 1.87961 A24 1.87555 0.00000 0.00000 -0.00002 -0.00002 1.87552 D1 -3.12646 0.00000 0.00000 0.00007 0.00007 -3.12639 D2 -0.99438 0.00000 0.00000 0.00005 0.00005 -0.99433 D3 1.00938 0.00000 0.00000 0.00009 0.00009 1.00948 D4 -1.02892 0.00000 0.00000 0.00008 0.00008 -1.02884 D5 1.10316 0.00000 0.00000 0.00006 0.00006 1.10322 D6 3.10693 0.00000 0.00000 0.00010 0.00010 3.10703 D7 1.05850 0.00000 0.00000 0.00006 0.00006 1.05856 D8 -3.09261 0.00000 0.00000 0.00004 0.00004 -3.09257 D9 -1.08884 0.00000 0.00000 0.00008 0.00008 -1.08876 D10 2.07136 0.00000 0.00000 -0.00007 -0.00007 2.07130 D11 -2.07415 0.00000 0.00000 -0.00009 -0.00009 -2.07423 D12 -0.05601 0.00000 0.00000 -0.00004 -0.00004 -0.05605 D13 -0.05601 0.00000 0.00000 -0.00004 -0.00004 -0.05605 D14 2.08167 0.00000 0.00000 -0.00006 -0.00006 2.08161 D15 -2.18338 0.00000 0.00000 -0.00001 -0.00001 -2.18339 D16 -2.07415 0.00000 0.00000 -0.00009 -0.00009 -2.07423 D17 0.06353 0.00000 0.00000 -0.00011 -0.00011 0.06342 D18 2.08167 0.00000 0.00000 -0.00006 -0.00006 2.08161 D19 -3.12646 0.00000 0.00000 0.00007 0.00007 -3.12639 D20 -1.02892 0.00000 0.00000 0.00008 0.00008 -1.02884 D21 1.05850 0.00000 0.00000 0.00006 0.00006 1.05856 D22 1.00938 0.00000 0.00000 0.00009 0.00009 1.00948 D23 3.10693 0.00000 0.00000 0.00010 0.00010 3.10703 D24 -1.08884 0.00000 0.00000 0.00008 0.00008 -1.08876 D25 -0.99438 0.00000 0.00000 0.00005 0.00005 -0.99433 D26 1.10316 0.00000 0.00000 0.00006 0.00006 1.10322 D27 -3.09261 0.00000 0.00000 0.00004 0.00004 -3.09257 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-8.190043D-10 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) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,14) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0986 -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) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0986 -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) 111.5782 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.0925 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1397 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.687 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6924 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4608 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5464 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9125 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.0135 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.3977 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.0187 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6445 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5464 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0187 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.3977 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.0135 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.9125 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.6445 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5782 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0925 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1397 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.687 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6924 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4608 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.1329 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.9741 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.8334 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.9526 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 63.2062 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0137 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.6478 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -177.1934 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.3859 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.6803 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -118.8398 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -3.2091 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -3.2091 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 119.2708 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -125.0985 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -118.8398 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 3.6401 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 119.2708 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1329 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.9526 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.6478 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.8334 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.0137 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.3859 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -56.9741 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 63.2062 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 27 06:39:19 2017.