Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359141/Gau-11253.inp" -scrdir="/scratch/webmo-13362/359141/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11254. 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 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- Butane (C4H10) -------------- 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 1.53441 B2 1.53658 B3 1.53441 B4 1.11476 B5 1.11487 B6 1.11487 B7 1.11577 B8 1.11577 B9 1.11577 B10 1.11577 B11 1.11487 B12 1.11487 B13 1.11476 A1 111.84042 A2 111.84042 A3 111.02616 A4 111.09928 A5 111.09928 A6 109.5536 A7 109.5536 A8 109.28672 A9 109.28672 A10 111.09928 A11 111.09928 A12 111.02616 D1 180. D2 -180. D3 -60.1551 D4 60.1551 D5 -58.67023 D6 58.67023 D7 121.48387 D8 -121.48387 D9 -60.1551 D10 60.1551 D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 estimate D2E/DX2 ! ! R2 R(1,12) 1.1149 estimate D2E/DX2 ! ! R3 R(1,13) 1.1149 estimate D2E/DX2 ! ! R4 R(1,14) 1.1148 estimate D2E/DX2 ! ! R5 R(2,3) 1.5366 estimate D2E/DX2 ! ! R6 R(2,10) 1.1158 estimate D2E/DX2 ! ! R7 R(2,11) 1.1158 estimate D2E/DX2 ! ! R8 R(3,4) 1.5344 estimate D2E/DX2 ! ! R9 R(3,8) 1.1158 estimate D2E/DX2 ! ! R10 R(3,9) 1.1158 estimate D2E/DX2 ! ! R11 R(4,5) 1.1148 estimate D2E/DX2 ! ! R12 R(4,6) 1.1149 estimate D2E/DX2 ! ! R13 R(4,7) 1.1149 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.0993 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.0993 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.0262 estimate D2E/DX2 ! ! A4 A(12,1,13) 108.0406 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.711 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.711 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8404 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.2867 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.2867 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.5536 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.5536 estimate D2E/DX2 ! ! A12 A(10,2,11) 107.2064 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8404 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.5536 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.5536 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.2867 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.2867 estimate D2E/DX2 ! ! A18 A(8,3,9) 107.2064 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.0262 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.0993 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.0993 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.711 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.711 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.0406 estimate D2E/DX2 ! ! D1 D(12,1,2,3) -60.1551 estimate D2E/DX2 ! ! D2 D(12,1,2,10) 61.3288 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 178.361 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 60.1551 estimate D2E/DX2 ! ! D5 D(13,1,2,10) -178.361 estimate D2E/DX2 ! ! D6 D(13,1,2,11) -61.3288 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -58.5161 estimate D2E/DX2 ! ! D9 D(14,1,2,11) 58.5161 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -58.6702 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 58.6702 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 58.6702 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -62.6595 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -58.6702 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 62.6595 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.1551 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.1551 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 58.5161 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 178.361 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -61.3288 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -58.5161 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 61.3288 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -178.361 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534407 3 6 0 1.426289 0.000000 2.106049 4 6 0 1.426289 0.000000 3.640456 5 1 0 2.466825 0.000000 4.040425 6 1 0 0.908668 0.902177 4.041790 7 1 0 0.908668 -0.902177 4.041790 8 1 0 1.976307 -0.898115 1.737514 9 1 0 1.976307 0.898115 1.737514 10 1 0 -0.550018 0.898115 1.902941 11 1 0 -0.550018 -0.898115 1.902941 12 1 0 0.517621 0.902177 -0.401335 13 1 0 0.517621 -0.902177 -0.401335 14 1 0 -1.040536 0.000000 -0.399970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534407 0.000000 3 C 2.543569 1.536579 0.000000 4 C 3.909887 2.543569 1.534407 0.000000 5 H 4.733948 3.516441 2.196481 1.114761 0.000000 6 H 4.239772 2.815417 2.197487 1.114865 1.800494 7 H 4.239772 2.815417 2.197487 1.114865 1.800494 8 H 2.780531 2.180287 1.115772 2.174929 2.520043 9 H 2.780531 2.180287 1.115772 2.174929 2.520043 10 H 2.174929 1.115772 2.180287 2.780531 3.804837 11 H 2.174929 1.115772 2.180287 2.780531 3.804837 12 H 1.114865 2.197487 2.815417 4.239772 4.933817 13 H 1.114865 2.197487 2.815417 4.239772 4.933817 14 H 1.114761 2.196481 3.516441 4.733948 5.658506 6 7 8 9 10 6 H 0.000000 7 H 1.804354 0.000000 8 H 3.112972 2.539598 0.000000 9 H 2.539598 3.112972 1.796230 0.000000 10 H 2.588910 3.153330 3.104211 2.531735 0.000000 11 H 3.153330 2.588910 2.531735 3.104211 1.796230 12 H 4.460300 4.811442 3.153330 2.588910 2.539598 13 H 4.811442 4.460300 2.588910 3.153330 3.112972 14 H 4.933817 4.933817 3.804837 3.804837 2.520043 11 12 13 14 11 H 0.000000 12 H 3.112972 0.000000 13 H 2.539598 1.804354 0.000000 14 H 2.520043 1.800494 1.800494 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713144 1.820228 0.000000 2 6 0 0.713144 0.285821 0.000000 3 6 0 -0.713144 -0.285821 0.000000 4 6 0 -0.713144 -1.820228 0.000000 5 1 0 -1.753681 -2.220197 0.000000 6 1 0 -0.195523 -2.221563 -0.902177 7 1 0 -0.195523 -2.221563 0.902177 8 1 0 -1.263162 0.082714 0.898115 9 1 0 -1.263162 0.082714 -0.898115 10 1 0 1.263162 -0.082714 -0.898115 11 1 0 1.263162 -0.082714 0.898115 12 1 0 0.195523 2.221563 -0.902177 13 1 0 0.195523 2.221563 0.902177 14 1 0 1.753681 2.220197 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6380286 3.6286273 3.4024431 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5960213128 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.70D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -157.292916933 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0030 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2063677509D-01 E2= -0.6027030079D-01 alpha-beta T2 = 0.1382936032D+00 E2= -0.4098399685D+00 beta-beta T2 = 0.2063677509D-01 E2= -0.6027030079D-01 ANorm= 0.1086078797D+01 E2 = -0.5303805701D+00 EUMP2 = -0.15782329750353D+03 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=6612343. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.08D-03 Max=3.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.61D-05 Max=4.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.89D-06 Max=8.94D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-06 Max=1.14D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.03D-07 Max=2.50D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.25D-08 Max=3.76D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.57D-09 Max=5.39D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.39D-10 Max=6.26D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-11 Max=7.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22368 -11.22310 -11.21873 -11.21873 -1.06446 Alpha occ. eigenvalues -- -0.97297 -0.85127 -0.77970 -0.63285 -0.57856 Alpha occ. eigenvalues -- -0.56896 -0.56167 -0.50884 -0.48979 -0.46733 Alpha occ. eigenvalues -- -0.45929 -0.45162 Alpha virt. eigenvalues -- 0.22890 0.25668 0.27497 0.28590 0.31462 Alpha virt. eigenvalues -- 0.33006 0.33142 0.33450 0.34681 0.34720 Alpha virt. eigenvalues -- 0.41861 0.42018 0.43667 0.70406 0.70565 Alpha virt. eigenvalues -- 0.75952 0.76091 0.76343 0.85212 0.87822 Alpha virt. eigenvalues -- 0.92544 0.95426 1.01656 1.06028 1.10885 Alpha virt. eigenvalues -- 1.11739 1.14654 1.16571 1.17184 1.18151 Alpha virt. eigenvalues -- 1.18354 1.20422 1.21427 1.22104 1.24314 Alpha virt. eigenvalues -- 1.28628 1.60784 1.68633 1.70955 1.72765 Alpha virt. eigenvalues -- 1.91489 1.92425 2.13425 2.19191 2.20426 Alpha virt. eigenvalues -- 2.26448 2.26892 2.32373 2.36810 2.48014 Alpha virt. eigenvalues -- 2.56408 2.57034 2.60743 2.70622 2.71586 Alpha virt. eigenvalues -- 2.73092 2.87508 3.01068 3.10297 4.54580 Alpha virt. eigenvalues -- 4.65731 4.77941 4.93460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110243 0.334298 -0.059109 0.004307 -0.000098 -0.000060 2 C 0.334298 5.079310 0.343815 -0.059109 0.004370 -0.003709 3 C -0.059109 0.343815 5.079310 0.334298 -0.036385 -0.037960 4 C 0.004307 -0.059109 0.334298 5.110243 0.390755 0.388532 5 H -0.000098 0.004370 -0.036385 0.390755 0.544244 -0.027165 6 H -0.000060 -0.003709 -0.037960 0.388532 -0.027165 0.551467 7 H -0.000060 -0.003709 -0.037960 0.388532 -0.027165 -0.028107 8 H -0.002715 -0.041963 0.396474 -0.039972 -0.002475 0.003932 9 H -0.002715 -0.041963 0.396474 -0.039972 -0.002475 -0.002656 10 H -0.039972 0.396474 -0.041963 -0.002715 -0.000060 0.002522 11 H -0.039972 0.396474 -0.041963 -0.002715 -0.000060 0.000163 12 H 0.388532 -0.037960 -0.003709 -0.000060 0.000001 0.000010 13 H 0.388532 -0.037960 -0.003709 -0.000060 0.000001 0.000000 14 H 0.390755 -0.036385 0.004370 -0.000098 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000060 -0.002715 -0.002715 -0.039972 -0.039972 0.388532 2 C -0.003709 -0.041963 -0.041963 0.396474 0.396474 -0.037960 3 C -0.037960 0.396474 0.396474 -0.041963 -0.041963 -0.003709 4 C 0.388532 -0.039972 -0.039972 -0.002715 -0.002715 -0.000060 5 H -0.027165 -0.002475 -0.002475 -0.000060 -0.000060 0.000001 6 H -0.028107 0.003932 -0.002656 0.002522 0.000163 0.000010 7 H 0.551467 -0.002656 0.003932 0.000163 0.002522 0.000000 8 H -0.002656 0.564415 -0.029831 0.004166 -0.002686 0.000163 9 H 0.003932 -0.029831 0.564415 -0.002686 0.004166 0.002522 10 H 0.000163 0.004166 -0.002686 0.564415 -0.029831 -0.002656 11 H 0.002522 -0.002686 0.004166 -0.029831 0.564415 0.003932 12 H 0.000000 0.000163 0.002522 -0.002656 0.003932 0.551467 13 H 0.000010 0.002522 0.000163 0.003932 -0.002656 -0.028107 14 H 0.000001 -0.000060 -0.000060 -0.002475 -0.002475 -0.027165 13 14 1 C 0.388532 0.390755 2 C -0.037960 -0.036385 3 C -0.003709 0.004370 4 C -0.000060 -0.000098 5 H 0.000001 0.000001 6 H 0.000000 0.000001 7 H 0.000010 0.000001 8 H 0.002522 -0.000060 9 H 0.000163 -0.000060 10 H 0.003932 -0.002475 11 H -0.002656 -0.002475 12 H -0.028107 -0.027165 13 H 0.551467 -0.027165 14 H -0.027165 0.544244 Mulliken charges: 1 1 C -0.471965 2 C -0.291982 3 C -0.291982 4 C -0.471965 5 H 0.156512 6 H 0.153031 7 H 0.153031 8 H 0.150686 9 H 0.150686 10 H 0.150686 11 H 0.150686 12 H 0.153031 13 H 0.153031 14 H 0.156512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009391 2 C 0.009391 3 C 0.009391 4 C -0.009391 Electronic spatial extent (au): = 428.0386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8589 YY= -29.9410 ZZ= -28.2471 XY= -0.1499 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1568 YY= -0.9253 ZZ= 0.7685 XY= -0.1499 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.4917 YYYY= -402.0591 ZZZZ= -58.3856 XXXY= -65.1733 XXXZ= 0.0000 YYYX= -71.5861 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.0657 XXZZ= -35.3241 YYZZ= -72.8387 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3406 N-N= 1.295960213128D+02 E-N=-6.240609448770D+02 KE= 1.568261863221D+02 Symmetry AG KE= 7.605154932151D+01 Symmetry BG KE= 3.883833236640D+00 Symmetry AU KE= 3.699026461914D+00 Symmetry BU KE= 7.319177730204D+01 Calling FoFJK, ICntrl= 10002127 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 -0.003436682 0.000000000 -0.009204346 2 6 -0.001852679 0.000000000 -0.001189166 3 6 0.001852679 0.000000000 0.001189166 4 6 0.003436682 0.000000000 0.009204346 5 1 -0.012418723 0.000000000 -0.003837610 6 1 0.005689461 -0.010871723 -0.004876000 7 1 0.005689461 0.010871723 -0.004876000 8 1 -0.005838363 0.010320284 0.002645141 9 1 -0.005838363 -0.010320284 0.002645141 10 1 0.005838363 -0.010320284 -0.002645141 11 1 0.005838363 0.010320284 -0.002645141 12 1 -0.005689461 -0.010871723 0.004876000 13 1 -0.005689461 0.010871723 0.004876000 14 1 0.012418723 0.000000000 0.003837610 ------------------------------------------------------------------- Cartesian Forces: Max 0.012418723 RMS 0.006597949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013194520 RMS 0.005219532 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00311 0.00311 0.03574 0.03574 Eigenvalues --- 0.04818 0.04818 0.05460 0.05460 0.05485 Eigenvalues --- 0.05485 0.08148 0.08148 0.12073 0.12073 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21913 0.21913 0.28824 0.29020 Eigenvalues --- 0.29020 0.31996 0.31996 0.31996 0.31996 Eigenvalues --- 0.32090 0.32090 0.32090 0.32090 0.32101 Eigenvalues --- 0.32101 RFO step: Lambda=-5.62308840D-03 EMin= 2.82079588D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01833570 RMS(Int)= 0.00011636 Iteration 2 RMS(Cart)= 0.00013710 RMS(Int)= 0.00005771 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005771 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89961 -0.00439 0.00000 -0.01482 -0.01482 2.88478 R2 2.10679 -0.01319 0.00000 -0.04041 -0.04041 2.06638 R3 2.10679 -0.01319 0.00000 -0.04041 -0.04041 2.06638 R4 2.10659 -0.01297 0.00000 -0.03970 -0.03970 2.06689 R5 2.90371 -0.00611 0.00000 -0.02081 -0.02081 2.88290 R6 2.10850 -0.01206 0.00000 -0.03704 -0.03704 2.07147 R7 2.10850 -0.01206 0.00000 -0.03704 -0.03704 2.07147 R8 2.89961 -0.00439 0.00000 -0.01482 -0.01482 2.88478 R9 2.10850 -0.01206 0.00000 -0.03704 -0.03704 2.07147 R10 2.10850 -0.01206 0.00000 -0.03704 -0.03704 2.07147 R11 2.10659 -0.01297 0.00000 -0.03970 -0.03970 2.06689 R12 2.10679 -0.01319 0.00000 -0.04041 -0.04041 2.06638 R13 2.10679 -0.01319 0.00000 -0.04041 -0.04041 2.06638 A1 1.93905 -0.00047 0.00000 -0.00411 -0.00414 1.93491 A2 1.93905 -0.00047 0.00000 -0.00411 -0.00414 1.93491 A3 1.93777 0.00155 0.00000 0.01187 0.01186 1.94964 A4 1.88566 -0.00008 0.00000 -0.00521 -0.00525 1.88041 A5 1.87991 -0.00028 0.00000 0.00071 0.00071 1.88062 A6 1.87991 -0.00028 0.00000 0.00071 0.00071 1.88062 A7 1.95198 0.00356 0.00000 0.01965 0.01961 1.97160 A8 1.90741 -0.00030 0.00000 0.00518 0.00522 1.91264 A9 1.90741 -0.00030 0.00000 0.00518 0.00522 1.91264 A10 1.91207 -0.00155 0.00000 -0.00934 -0.00949 1.90258 A11 1.91207 -0.00155 0.00000 -0.00934 -0.00949 1.90258 A12 1.87110 -0.00002 0.00000 -0.01266 -0.01277 1.85833 A13 1.95198 0.00356 0.00000 0.01965 0.01961 1.97160 A14 1.91207 -0.00155 0.00000 -0.00934 -0.00949 1.90258 A15 1.91207 -0.00155 0.00000 -0.00934 -0.00949 1.90258 A16 1.90741 -0.00030 0.00000 0.00518 0.00522 1.91264 A17 1.90741 -0.00030 0.00000 0.00518 0.00522 1.91264 A18 1.87110 -0.00002 0.00000 -0.01266 -0.01277 1.85833 A19 1.93777 0.00155 0.00000 0.01187 0.01186 1.94964 A20 1.93905 -0.00047 0.00000 -0.00411 -0.00414 1.93491 A21 1.93905 -0.00047 0.00000 -0.00411 -0.00414 1.93491 A22 1.87991 -0.00028 0.00000 0.00071 0.00071 1.88062 A23 1.87991 -0.00028 0.00000 0.00071 0.00071 1.88062 A24 1.88566 -0.00008 0.00000 -0.00521 -0.00525 1.88041 D1 -1.04990 0.00037 0.00000 0.00606 0.00605 -1.04385 D2 1.07039 0.00055 0.00000 0.01072 0.01076 1.08114 D3 3.11299 0.00018 0.00000 0.00141 0.00135 3.11434 D4 1.04990 -0.00037 0.00000 -0.00606 -0.00605 1.04385 D5 -3.11299 -0.00018 0.00000 -0.00141 -0.00135 -3.11434 D6 -1.07039 -0.00055 0.00000 -0.01072 -0.01076 -1.08114 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02130 0.00018 0.00000 0.00466 0.00470 -1.01660 D9 1.02130 -0.00018 0.00000 -0.00466 -0.00470 1.01660 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.02399 0.00091 0.00000 0.01311 0.01304 -1.01094 D12 1.02399 -0.00091 0.00000 -0.01311 -0.01304 1.01094 D13 1.02399 -0.00091 0.00000 -0.01311 -0.01304 1.01094 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09362 -0.00183 0.00000 -0.02623 -0.02609 -1.11970 D16 -1.02399 0.00091 0.00000 0.01311 0.01304 -1.01094 D17 1.09362 0.00183 0.00000 0.02623 0.02609 1.11970 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04990 0.00037 0.00000 0.00606 0.00605 -1.04385 D21 1.04990 -0.00037 0.00000 -0.00606 -0.00605 1.04385 D22 1.02130 -0.00018 0.00000 -0.00466 -0.00470 1.01660 D23 3.11299 0.00018 0.00000 0.00141 0.00135 3.11434 D24 -1.07039 -0.00055 0.00000 -0.01072 -0.01076 -1.08114 D25 -1.02130 0.00018 0.00000 0.00466 0.00470 -1.01660 D26 1.07039 0.00055 0.00000 0.01072 0.01076 1.08114 D27 -3.11299 -0.00018 0.00000 -0.00141 -0.00135 -3.11434 Item Value Threshold Converged? Maximum Force 0.013195 0.000450 NO RMS Force 0.005220 0.000300 NO Maximum Displacement 0.037694 0.001800 NO RMS Displacement 0.018388 0.001200 NO Predicted change in Energy=-2.868681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002415 0.000000 0.001209 2 6 0 0.008670 0.000000 1.527731 3 6 0 1.417619 0.000000 2.112724 4 6 0 1.428703 0.000000 3.639246 5 1 0 2.447811 0.000000 4.036373 6 1 0 0.917691 0.883183 4.032382 7 1 0 0.917691 -0.883183 4.032382 8 1 0 1.958435 -0.878168 1.741329 9 1 0 1.958435 0.878168 1.741329 10 1 0 -0.532146 0.878168 1.899127 11 1 0 -0.532146 -0.878168 1.899127 12 1 0 0.508598 0.883183 -0.391927 13 1 0 0.508598 -0.883183 -0.391927 14 1 0 -1.021522 0.000000 -0.395917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526562 0.000000 3 C 2.544601 1.525567 0.000000 4 C 3.909401 2.544601 1.526562 0.000000 5 H 4.720821 3.498956 2.182136 1.093750 0.000000 6 H 4.228116 2.807064 2.171411 1.093482 1.766719 7 H 4.228116 2.807064 2.171411 1.093482 1.766719 8 H 2.764801 2.149043 1.096173 2.157287 2.505573 9 H 2.764801 2.149043 1.096173 2.157287 2.505573 10 H 2.157287 1.096173 2.149043 2.764801 3.770828 11 H 2.157287 1.096173 2.149043 2.764801 3.770828 12 H 1.093482 2.171411 2.807064 4.228116 4.914305 13 H 1.093482 2.171411 2.807064 4.228116 4.914305 14 H 1.093750 2.182136 3.498956 4.720821 5.628629 6 7 8 9 10 6 H 0.000000 7 H 1.766367 0.000000 8 H 3.071552 2.516366 0.000000 9 H 2.516366 3.071552 1.756336 0.000000 10 H 2.579308 3.123326 3.051657 2.495575 0.000000 11 H 3.123326 2.579308 2.495575 3.051657 1.756336 12 H 4.443182 4.781414 3.123326 2.579308 2.516366 13 H 4.781414 4.443182 2.579308 3.123326 3.071552 14 H 4.914305 4.914305 3.770828 3.770828 2.505573 11 12 13 14 11 H 0.000000 12 H 3.071552 0.000000 13 H 2.516366 1.766367 0.000000 14 H 2.505573 1.766719 1.766719 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702332 1.824166 0.000000 2 6 0 0.702332 0.297604 0.000000 3 6 0 -0.702332 -0.297604 0.000000 4 6 0 -0.702332 -1.824166 0.000000 5 1 0 -1.718529 -2.228682 0.000000 6 1 0 -0.188479 -2.213581 -0.883183 7 1 0 -0.188479 -2.213581 0.883183 8 1 0 -1.245831 0.069855 0.878168 9 1 0 -1.245831 0.069855 -0.878168 10 1 0 1.245831 -0.069855 -0.878168 11 1 0 1.245831 -0.069855 0.878168 12 1 0 0.188479 2.213581 -0.883183 13 1 0 0.188479 2.213581 0.883183 14 1 0 1.718529 2.228682 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5275833 3.6403080 3.4192912 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7257398966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.56D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/359141/Gau-11254.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003735 Ang= -0.43 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=6649894. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -157.297974022 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2041809389D-01 E2= -0.6030749006D-01 alpha-beta T2 = 0.1353437304D+00 E2= -0.4074329922D+00 beta-beta T2 = 0.2041809389D-01 E2= -0.6030749006D-01 ANorm= 0.1084518289D+01 E2 = -0.5280479723D+00 EUMP2 = -0.15782602199450D+03 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=6612343. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.46D-05 Max=4.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.31D-06 Max=7.92D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-06 Max=9.79D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-07 Max=2.23D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-08 Max=2.84D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.48D-09 Max=4.19D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=4.79D-11 Max=4.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000112764 0.000000000 0.000223338 2 6 -0.000116968 0.000000000 -0.000675194 3 6 0.000116968 0.000000000 0.000675194 4 6 0.000112764 0.000000000 -0.000223338 5 1 0.000304451 0.000000000 -0.000391915 6 1 -0.000446872 0.000548844 0.000158994 7 1 -0.000446872 -0.000548844 0.000158994 8 1 0.000653181 -0.000389559 -0.000348183 9 1 0.000653181 0.000389559 -0.000348183 10 1 -0.000653181 0.000389559 0.000348183 11 1 -0.000653181 -0.000389559 0.000348183 12 1 0.000446872 0.000548844 -0.000158994 13 1 0.000446872 -0.000548844 -0.000158994 14 1 -0.000304451 0.000000000 0.000391915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675194 RMS 0.000392193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752317 RMS 0.000351054 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-03 DEPred=-2.87D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3228D-01 Trust test= 9.50D-01 RLast= 1.44D-01 DXMaxT set to 4.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00311 0.00311 0.03445 0.03445 Eigenvalues --- 0.04764 0.04775 0.05411 0.05411 0.05508 Eigenvalues --- 0.05514 0.08357 0.08370 0.12228 0.12228 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16060 0.21911 0.22077 0.28860 0.28940 Eigenvalues --- 0.29020 0.31949 0.31996 0.31996 0.31996 Eigenvalues --- 0.32052 0.32090 0.32090 0.32090 0.32101 Eigenvalues --- 0.34139 RFO step: Lambda=-1.80066849D-05 EMin= 2.82079588D-03 Quartic linear search produced a step of -0.04489. Iteration 1 RMS(Cart)= 0.00230763 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88478 -0.00030 0.00067 -0.00174 -0.00108 2.88371 R2 2.06638 0.00071 0.00181 0.00007 0.00188 2.06827 R3 2.06638 0.00071 0.00181 0.00007 0.00188 2.06827 R4 2.06689 0.00014 0.00178 -0.00158 0.00020 2.06709 R5 2.88290 0.00075 0.00093 0.00144 0.00237 2.88527 R6 2.07147 0.00075 0.00166 0.00038 0.00204 2.07351 R7 2.07147 0.00075 0.00166 0.00038 0.00204 2.07351 R8 2.88478 -0.00030 0.00067 -0.00174 -0.00108 2.88371 R9 2.07147 0.00075 0.00166 0.00038 0.00204 2.07351 R10 2.07147 0.00075 0.00166 0.00038 0.00204 2.07351 R11 2.06689 0.00014 0.00178 -0.00158 0.00020 2.06709 R12 2.06638 0.00071 0.00181 0.00007 0.00188 2.06827 R13 2.06638 0.00071 0.00181 0.00007 0.00188 2.06827 A1 1.93491 -0.00002 0.00019 -0.00031 -0.00013 1.93479 A2 1.93491 -0.00002 0.00019 -0.00031 -0.00013 1.93479 A3 1.94964 -0.00063 -0.00053 -0.00313 -0.00367 1.94597 A4 1.88041 0.00003 0.00024 -0.00006 0.00018 1.88059 A5 1.88062 0.00034 -0.00003 0.00202 0.00199 1.88261 A6 1.88062 0.00034 -0.00003 0.00202 0.00199 1.88261 A7 1.97160 -0.00066 -0.00088 -0.00126 -0.00214 1.96946 A8 1.91264 0.00019 -0.00023 0.00112 0.00088 1.91352 A9 1.91264 0.00019 -0.00023 0.00112 0.00088 1.91352 A10 1.90258 0.00029 0.00043 0.00141 0.00184 1.90442 A11 1.90258 0.00029 0.00043 0.00141 0.00184 1.90442 A12 1.85833 -0.00029 0.00057 -0.00396 -0.00338 1.85496 A13 1.97160 -0.00066 -0.00088 -0.00126 -0.00214 1.96946 A14 1.90258 0.00029 0.00043 0.00141 0.00184 1.90442 A15 1.90258 0.00029 0.00043 0.00141 0.00184 1.90442 A16 1.91264 0.00019 -0.00023 0.00112 0.00088 1.91352 A17 1.91264 0.00019 -0.00023 0.00112 0.00088 1.91352 A18 1.85833 -0.00029 0.00057 -0.00396 -0.00338 1.85496 A19 1.94964 -0.00063 -0.00053 -0.00313 -0.00367 1.94597 A20 1.93491 -0.00002 0.00019 -0.00031 -0.00013 1.93479 A21 1.93491 -0.00002 0.00019 -0.00031 -0.00013 1.93479 A22 1.88062 0.00034 -0.00003 0.00202 0.00199 1.88261 A23 1.88062 0.00034 -0.00003 0.00202 0.00199 1.88261 A24 1.88041 0.00003 0.00024 -0.00006 0.00018 1.88059 D1 -1.04385 -0.00001 -0.00027 0.00024 -0.00003 -1.04388 D2 1.08114 0.00006 -0.00048 0.00199 0.00150 1.08265 D3 3.11434 -0.00007 -0.00006 -0.00150 -0.00156 3.11277 D4 1.04385 0.00001 0.00027 -0.00024 0.00003 1.04388 D5 -3.11434 0.00007 0.00006 0.00150 0.00156 -3.11277 D6 -1.08114 -0.00006 0.00048 -0.00199 -0.00150 -1.08265 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01660 0.00007 -0.00021 0.00175 0.00153 -1.01506 D9 1.01660 -0.00007 0.00021 -0.00175 -0.00153 1.01506 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01094 0.00001 -0.00059 0.00158 0.00100 -1.00994 D12 1.01094 -0.00001 0.00059 -0.00158 -0.00100 1.00994 D13 1.01094 -0.00001 0.00059 -0.00158 -0.00100 1.00994 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11970 -0.00003 0.00117 -0.00317 -0.00200 -1.12171 D16 -1.01094 0.00001 -0.00059 0.00158 0.00100 -1.00994 D17 1.11970 0.00003 -0.00117 0.00317 0.00200 1.12171 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04385 -0.00001 -0.00027 0.00024 -0.00003 -1.04388 D21 1.04385 0.00001 0.00027 -0.00024 0.00003 1.04388 D22 1.01660 -0.00007 0.00021 -0.00175 -0.00153 1.01506 D23 3.11434 -0.00007 -0.00006 -0.00150 -0.00156 3.11277 D24 -1.08114 -0.00006 0.00048 -0.00199 -0.00150 -1.08265 D25 -1.01660 0.00007 -0.00021 0.00175 0.00153 -1.01506 D26 1.08114 0.00006 -0.00048 0.00199 0.00150 1.08265 D27 -3.11434 0.00007 0.00006 0.00150 0.00156 -3.11277 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.006550 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-1.529493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001441 0.000000 0.002192 2 6 0 0.007815 0.000000 1.528157 3 6 0 1.418474 0.000000 2.112299 4 6 0 1.427729 0.000000 3.638263 5 1 0 2.447913 0.000000 4.032907 6 1 0 0.915781 0.884047 4.031015 7 1 0 0.915781 -0.884047 4.031015 8 1 0 1.961436 -0.877922 1.740267 9 1 0 1.961436 0.877922 1.740267 10 1 0 -0.535147 0.877922 1.900189 11 1 0 -0.535147 -0.877922 1.900189 12 1 0 0.510508 0.884047 -0.390560 13 1 0 0.510508 -0.884047 -0.390560 14 1 0 -1.021625 0.000000 -0.392451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525992 0.000000 3 C 2.543366 1.526821 0.000000 4 C 3.906858 2.543366 1.525992 0.000000 5 H 4.716566 3.496835 2.179100 1.093855 0.000000 6 H 4.225429 2.805395 2.171569 1.094479 1.768890 7 H 4.225429 2.805395 2.171569 1.094479 1.768890 8 H 2.764875 2.152295 1.097252 2.158235 2.502719 9 H 2.764875 2.152295 1.097252 2.158235 2.502719 10 H 2.158235 1.097252 2.152295 2.764875 3.770660 11 H 2.158235 1.097252 2.152295 2.764875 3.770660 12 H 1.094479 2.171569 2.805395 4.225429 4.909392 13 H 1.094479 2.171569 2.805395 4.225429 4.909392 14 H 1.093855 2.179100 3.496835 4.716566 5.623298 6 7 8 9 10 6 H 0.000000 7 H 1.768094 0.000000 8 H 3.073346 2.518126 0.000000 9 H 2.518126 3.073346 1.755843 0.000000 10 H 2.577916 3.122522 3.056384 2.501699 0.000000 11 H 3.122522 2.577916 2.501699 3.056384 1.755843 12 H 4.440109 4.779197 3.122522 2.577916 2.518126 13 H 4.779197 4.440109 2.577916 3.122522 3.073346 14 H 4.909392 4.909392 3.770660 3.770660 2.502719 11 12 13 14 11 H 0.000000 12 H 3.073346 0.000000 13 H 2.518126 1.768094 0.000000 14 H 2.502719 1.768890 1.768890 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703545 1.822336 0.000000 2 6 0 0.703545 0.296344 0.000000 3 6 0 -0.703545 -0.296344 0.000000 4 6 0 -0.703545 -1.822336 0.000000 5 1 0 -1.721317 -2.223160 0.000000 6 1 0 -0.189224 -2.211976 -0.884047 7 1 0 -0.189224 -2.211976 0.884047 8 1 0 -1.248753 0.072388 0.877922 9 1 0 -1.248753 0.072388 -0.877922 10 1 0 1.248753 -0.072388 -0.877922 11 1 0 1.248753 -0.072388 0.877922 12 1 0 0.189224 2.211976 -0.884047 13 1 0 0.189224 2.211976 0.884047 14 1 0 1.721317 2.223160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4496584 3.6451848 3.4221430 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7095696981 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.56D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/359141/Gau-11254.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000571 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -157.297892240 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042594532D-01 E2= -0.6030871665D-01 alpha-beta T2 = 0.1354484743D+00 E2= -0.4075266263D+00 beta-beta T2 = 0.2042594532D-01 E2= -0.6030871665D-01 ANorm= 0.1084573817D+01 E2 = -0.5281440596D+00 EUMP2 = -0.15782603629910D+03 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=6612343. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.33D-06 Max=8.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-06 Max=9.89D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-07 Max=2.19D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-08 Max=2.81D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.50D-09 Max=4.30D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-11 Max=4.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000057653 0.000000000 -0.000142954 2 6 0.000209404 0.000000000 -0.000117894 3 6 -0.000209404 0.000000000 0.000117894 4 6 0.000057653 0.000000000 0.000142954 5 1 0.000058095 0.000000000 0.000045755 6 1 -0.000014609 -0.000008367 -0.000014642 7 1 -0.000014609 0.000008367 -0.000014642 8 1 -0.000006319 -0.000040804 -0.000060133 9 1 -0.000006319 0.000040804 -0.000060133 10 1 0.000006319 0.000040804 0.000060133 11 1 0.000006319 -0.000040804 0.000060133 12 1 0.000014609 -0.000008367 0.000014642 13 1 0.000014609 0.000008367 0.000014642 14 1 -0.000058095 0.000000000 -0.000045755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209404 RMS 0.000068527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159946 RMS 0.000050900 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-05 DEPred=-1.53D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 7.2700D-01 3.9175D-02 Trust test= 9.35D-01 RLast= 1.31D-02 DXMaxT set to 4.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00282 0.00311 0.00311 0.03448 0.03448 Eigenvalues --- 0.04536 0.04772 0.05434 0.05434 0.05513 Eigenvalues --- 0.05522 0.08345 0.08452 0.12220 0.12220 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16241 0.21900 0.23552 0.28837 0.29020 Eigenvalues --- 0.29606 0.31862 0.31996 0.31996 0.31996 Eigenvalues --- 0.32034 0.32090 0.32090 0.32090 0.32101 Eigenvalues --- 0.34777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.44372803D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94921 0.05079 Iteration 1 RMS(Cart)= 0.00040715 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88371 0.00016 0.00005 0.00045 0.00050 2.88421 R2 2.06827 -0.00001 -0.00010 0.00014 0.00004 2.06831 R3 2.06827 -0.00001 -0.00010 0.00014 0.00004 2.06831 R4 2.06709 0.00007 -0.00001 0.00024 0.00023 2.06731 R5 2.88527 -0.00007 -0.00012 -0.00003 -0.00015 2.88513 R6 2.07351 0.00005 -0.00010 0.00031 0.00021 2.07371 R7 2.07351 0.00005 -0.00010 0.00031 0.00021 2.07371 R8 2.88371 0.00016 0.00005 0.00045 0.00050 2.88421 R9 2.07351 0.00005 -0.00010 0.00031 0.00021 2.07371 R10 2.07351 0.00005 -0.00010 0.00031 0.00021 2.07371 R11 2.06709 0.00007 -0.00001 0.00024 0.00023 2.06731 R12 2.06827 -0.00001 -0.00010 0.00014 0.00004 2.06831 R13 2.06827 -0.00001 -0.00010 0.00014 0.00004 2.06831 A1 1.93479 -0.00003 0.00001 -0.00020 -0.00020 1.93459 A2 1.93479 -0.00003 0.00001 -0.00020 -0.00020 1.93459 A3 1.94597 0.00004 0.00019 0.00007 0.00026 1.94623 A4 1.88059 0.00001 -0.00001 -0.00012 -0.00013 1.88046 A5 1.88261 0.00000 -0.00010 0.00023 0.00013 1.88274 A6 1.88261 0.00000 -0.00010 0.00023 0.00013 1.88274 A7 1.96946 0.00015 0.00011 0.00054 0.00065 1.97011 A8 1.91352 -0.00001 -0.00004 0.00026 0.00022 1.91373 A9 1.91352 -0.00001 -0.00004 0.00026 0.00022 1.91373 A10 1.90442 -0.00008 -0.00009 -0.00038 -0.00048 1.90394 A11 1.90442 -0.00008 -0.00009 -0.00038 -0.00048 1.90394 A12 1.85496 0.00002 0.00017 -0.00036 -0.00018 1.85477 A13 1.96946 0.00015 0.00011 0.00054 0.00065 1.97011 A14 1.90442 -0.00008 -0.00009 -0.00038 -0.00048 1.90394 A15 1.90442 -0.00008 -0.00009 -0.00038 -0.00048 1.90394 A16 1.91352 -0.00001 -0.00004 0.00026 0.00022 1.91373 A17 1.91352 -0.00001 -0.00004 0.00026 0.00022 1.91373 A18 1.85496 0.00002 0.00017 -0.00036 -0.00018 1.85477 A19 1.94597 0.00004 0.00019 0.00007 0.00026 1.94623 A20 1.93479 -0.00003 0.00001 -0.00020 -0.00020 1.93459 A21 1.93479 -0.00003 0.00001 -0.00020 -0.00020 1.93459 A22 1.88261 0.00000 -0.00010 0.00023 0.00013 1.88274 A23 1.88261 0.00000 -0.00010 0.00023 0.00013 1.88274 A24 1.88059 0.00001 -0.00001 -0.00012 -0.00013 1.88046 D1 -1.04388 0.00001 0.00000 0.00021 0.00021 -1.04367 D2 1.08265 0.00001 -0.00008 0.00027 0.00020 1.08284 D3 3.11277 0.00002 0.00008 0.00014 0.00022 3.11300 D4 1.04388 -0.00001 0.00000 -0.00021 -0.00021 1.04367 D5 -3.11277 -0.00002 -0.00008 -0.00014 -0.00022 -3.11300 D6 -1.08265 -0.00001 0.00008 -0.00027 -0.00020 -1.08284 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01506 -0.00001 -0.00008 0.00006 -0.00001 -1.01508 D9 1.01506 0.00001 0.00008 -0.00006 0.00001 1.01508 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.00994 0.00003 -0.00005 0.00042 0.00037 -1.00957 D12 1.00994 -0.00003 0.00005 -0.00042 -0.00037 1.00957 D13 1.00994 -0.00003 0.00005 -0.00042 -0.00037 1.00957 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12171 -0.00006 0.00010 -0.00085 -0.00075 -1.12245 D16 -1.00994 0.00003 -0.00005 0.00042 0.00037 -1.00957 D17 1.12171 0.00006 -0.00010 0.00085 0.00075 1.12245 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.04388 0.00001 0.00000 0.00021 0.00021 -1.04367 D21 1.04388 -0.00001 0.00000 -0.00021 -0.00021 1.04367 D22 1.01506 0.00001 0.00008 -0.00006 0.00001 1.01508 D23 3.11277 0.00002 0.00008 0.00014 0.00022 3.11300 D24 -1.08265 -0.00001 0.00008 -0.00027 -0.00020 -1.08284 D25 -1.01506 -0.00001 -0.00008 0.00006 -0.00001 -1.01508 D26 1.08265 0.00001 -0.00008 0.00027 0.00020 1.08284 D27 -3.11277 -0.00002 -0.00008 -0.00014 -0.00022 -3.11300 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-3.845542D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 -DE/DX = 0.0002 ! ! R2 R(1,12) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0939 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5268 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.526 -DE/DX = 0.0002 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0973 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0939 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.855 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.855 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4957 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7501 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8657 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8416 -DE/DX = 0.0002 ! ! A8 A(1,2,10) 109.6364 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.6364 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1153 -DE/DX = -0.0001 ! ! A11 A(3,2,11) 109.1153 -DE/DX = -0.0001 ! ! A12 A(10,2,11) 106.2811 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8416 -DE/DX = 0.0002 ! ! A14 A(2,3,8) 109.1153 -DE/DX = -0.0001 ! ! A15 A(2,3,9) 109.1153 -DE/DX = -0.0001 ! ! A16 A(4,3,8) 109.6364 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.6364 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.2811 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4957 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.855 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.855 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8657 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8657 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7501 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -59.81 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 62.0312 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 178.3489 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 59.81 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -178.3489 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) -62.0312 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -58.1589 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) 58.1589 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.8654 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.8654 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.8654 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -64.2692 -DE/DX = -0.0001 ! ! D16 D(11,2,3,4) -57.8654 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 64.2692 -DE/DX = 0.0001 ! ! D18 D(11,2,3,9) -180.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.81 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.81 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 58.1589 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.3489 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.0312 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -58.1589 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.0312 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -178.3489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001441 0.000000 0.002192 2 6 0 0.007815 0.000000 1.528157 3 6 0 1.418474 0.000000 2.112299 4 6 0 1.427729 0.000000 3.638263 5 1 0 2.447913 0.000000 4.032907 6 1 0 0.915781 0.884047 4.031015 7 1 0 0.915781 -0.884047 4.031015 8 1 0 1.961436 -0.877922 1.740267 9 1 0 1.961436 0.877922 1.740267 10 1 0 -0.535147 0.877922 1.900189 11 1 0 -0.535147 -0.877922 1.900189 12 1 0 0.510508 0.884047 -0.390560 13 1 0 0.510508 -0.884047 -0.390560 14 1 0 -1.021625 0.000000 -0.392451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525992 0.000000 3 C 2.543366 1.526821 0.000000 4 C 3.906858 2.543366 1.525992 0.000000 5 H 4.716566 3.496835 2.179100 1.093855 0.000000 6 H 4.225429 2.805395 2.171569 1.094479 1.768890 7 H 4.225429 2.805395 2.171569 1.094479 1.768890 8 H 2.764875 2.152295 1.097252 2.158235 2.502719 9 H 2.764875 2.152295 1.097252 2.158235 2.502719 10 H 2.158235 1.097252 2.152295 2.764875 3.770660 11 H 2.158235 1.097252 2.152295 2.764875 3.770660 12 H 1.094479 2.171569 2.805395 4.225429 4.909392 13 H 1.094479 2.171569 2.805395 4.225429 4.909392 14 H 1.093855 2.179100 3.496835 4.716566 5.623298 6 7 8 9 10 6 H 0.000000 7 H 1.768094 0.000000 8 H 3.073346 2.518126 0.000000 9 H 2.518126 3.073346 1.755843 0.000000 10 H 2.577916 3.122522 3.056384 2.501699 0.000000 11 H 3.122522 2.577916 2.501699 3.056384 1.755843 12 H 4.440109 4.779197 3.122522 2.577916 2.518126 13 H 4.779197 4.440109 2.577916 3.122522 3.073346 14 H 4.909392 4.909392 3.770660 3.770660 2.502719 11 12 13 14 11 H 0.000000 12 H 3.073346 0.000000 13 H 2.518126 1.768094 0.000000 14 H 2.502719 1.768890 1.768890 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703545 1.822336 0.000000 2 6 0 0.703545 0.296344 0.000000 3 6 0 -0.703545 -0.296344 0.000000 4 6 0 -0.703545 -1.822336 0.000000 5 1 0 -1.721317 -2.223160 0.000000 6 1 0 -0.189224 -2.211976 -0.884047 7 1 0 -0.189224 -2.211976 0.884047 8 1 0 -1.248753 0.072388 0.877922 9 1 0 -1.248753 0.072388 -0.877922 10 1 0 1.248753 -0.072388 -0.877922 11 1 0 1.248753 -0.072388 0.877922 12 1 0 0.189224 2.211976 -0.884047 13 1 0 0.189224 2.211976 0.884047 14 1 0 1.721317 2.223160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4496584 3.6451848 3.4221430 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.21612 -11.21552 -11.21053 -11.21053 -1.06992 Alpha occ. eigenvalues -- -0.97946 -0.85934 -0.78613 -0.63756 -0.58352 Alpha occ. eigenvalues -- -0.57448 -0.56661 -0.51367 -0.49392 -0.46870 Alpha occ. eigenvalues -- -0.46014 -0.45572 Alpha virt. eigenvalues -- 0.23164 0.26089 0.28140 0.29173 0.31997 Alpha virt. eigenvalues -- 0.33554 0.33645 0.33909 0.35169 0.35187 Alpha virt. eigenvalues -- 0.42121 0.42421 0.44242 0.70009 0.70089 Alpha virt. eigenvalues -- 0.75591 0.75684 0.75837 0.85023 0.86963 Alpha virt. eigenvalues -- 0.93185 0.96685 1.02517 1.06062 1.11300 Alpha virt. eigenvalues -- 1.12877 1.16726 1.18205 1.18581 1.19759 Alpha virt. eigenvalues -- 1.20135 1.22589 1.22620 1.23590 1.26692 Alpha virt. eigenvalues -- 1.28076 1.61844 1.69754 1.70435 1.73798 Alpha virt. eigenvalues -- 1.91278 1.92425 2.14100 2.19064 2.22417 Alpha virt. eigenvalues -- 2.27121 2.28205 2.33759 2.38715 2.49523 Alpha virt. eigenvalues -- 2.59437 2.60078 2.63713 2.73134 2.74683 Alpha virt. eigenvalues -- 2.74875 2.89590 3.03204 3.10601 4.56347 Alpha virt. eigenvalues -- 4.67136 4.79038 4.94165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097656 0.340701 -0.057571 0.004245 -0.000096 -0.000064 2 C 0.340701 5.070604 0.349814 -0.057571 0.004408 -0.003757 3 C -0.057571 0.349814 5.070604 0.340701 -0.035905 -0.038773 4 C 0.004245 -0.057571 0.340701 5.097656 0.394279 0.391424 5 H -0.000096 0.004408 -0.035905 0.394279 0.537712 -0.027675 6 H -0.000064 -0.003757 -0.038773 0.391424 -0.027675 0.548817 7 H -0.000064 -0.003757 -0.038773 0.391424 -0.027675 -0.029335 8 H -0.002795 -0.043518 0.398722 -0.040039 -0.002586 0.004250 9 H -0.002795 -0.043518 0.398722 -0.040039 -0.002586 -0.002961 10 H -0.040039 0.398722 -0.043518 -0.002795 -0.000068 0.002705 11 H -0.040039 0.398722 -0.043518 -0.002795 -0.000068 0.000128 12 H 0.391424 -0.038773 -0.003757 -0.000064 0.000001 0.000010 13 H 0.391424 -0.038773 -0.003757 -0.000064 0.000001 0.000000 14 H 0.394279 -0.035905 0.004408 -0.000096 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000064 -0.002795 -0.002795 -0.040039 -0.040039 0.391424 2 C -0.003757 -0.043518 -0.043518 0.398722 0.398722 -0.038773 3 C -0.038773 0.398722 0.398722 -0.043518 -0.043518 -0.003757 4 C 0.391424 -0.040039 -0.040039 -0.002795 -0.002795 -0.000064 5 H -0.027675 -0.002586 -0.002586 -0.000068 -0.000068 0.000001 6 H -0.029335 0.004250 -0.002961 0.002705 0.000128 0.000010 7 H 0.548817 -0.002961 0.004250 0.000128 0.002705 0.000000 8 H -0.002961 0.565678 -0.032449 0.004684 -0.003227 0.000128 9 H 0.004250 -0.032449 0.565678 -0.003227 0.004684 0.002705 10 H 0.000128 0.004684 -0.003227 0.565678 -0.032449 -0.002961 11 H 0.002705 -0.003227 0.004684 -0.032449 0.565678 0.004250 12 H 0.000000 0.000128 0.002705 -0.002961 0.004250 0.548817 13 H 0.000010 0.002705 0.000128 0.004250 -0.002961 -0.029335 14 H 0.000001 -0.000068 -0.000068 -0.002586 -0.002586 -0.027675 13 14 1 C 0.391424 0.394279 2 C -0.038773 -0.035905 3 C -0.003757 0.004408 4 C -0.000064 -0.000096 5 H 0.000001 0.000001 6 H 0.000000 0.000001 7 H 0.000010 0.000001 8 H 0.002705 -0.000068 9 H 0.000128 -0.000068 10 H 0.004250 -0.002586 11 H -0.002961 -0.002586 12 H -0.029335 -0.027675 13 H 0.548817 -0.027675 14 H -0.027675 0.537712 Mulliken charges: 1 1 C -0.476266 2 C -0.297399 3 C -0.297399 4 C -0.476266 5 H 0.160258 6 H 0.155229 7 H 0.155229 8 H 0.151475 9 H 0.151475 10 H 0.151475 11 H 0.151475 12 H 0.155229 13 H 0.155229 14 H 0.160258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005550 2 C 0.005550 3 C 0.005550 4 C -0.005550 Electronic spatial extent (au): = 424.1167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6621 YY= -29.5831 ZZ= -28.1532 XY= -0.0758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1374 YY= -0.7837 ZZ= 0.6463 XY= -0.0758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.7570 YYYY= -397.3918 ZZZZ= -56.6686 XXXY= -63.9274 XXXZ= 0.0000 YYYX= -69.5815 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.2993 XXZZ= -34.3143 YYZZ= -72.2279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.7669 N-N= 1.307095696981D+02 E-N=-6.265487238526D+02 KE= 1.571375879334D+02 Symmetry AG KE= 7.615714044530D+01 Symmetry BG KE= 3.950219081963D+00 Symmetry AU KE= 3.755579477937D+00 Symmetry BU KE= 7.327464892822D+01 B after Tr= -0.000907 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000132 0.000000 Ang= -0.02 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=1.52599225 B2=1.5268212 B3=1.52599225 B4=1.09385508 B5=1.09447911 B6=1.09447911 B7=1.0972518 B8=1.0972518 B9=1.0972518 B10=1.0972518 B11=1.09447911 B12=1.09447911 B13=1.09385508 A1=112.84155025 A2=112.84155025 A3=111.49573482 A4=110.85503326 A5=110.85503326 A6=109.11532051 A7=109.11532051 A8=109.6364447 A9=109.6364447 A10=110.85503326 A11=110.85503326 A12=111.49573482 D1=180. D2=180. D3=-59.8099968 D4=59.8099968 D5=-57.86541761 D6=57.86541761 D7=121.841149 D8=-121.841149 D9=-59.8099968 D10=59.8099968 D11=180. 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C4H10\ZDANOVSKAIA\06-Apr-20 19\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Butane (C4H10)\\0,1\ C,-0.0009608188,-0.0000000104,0.0020042679\C,0.0082943717,0.000000004, 1.5279684514\C,1.4189539229,0.0000000103,2.1121110755\C,1.4282091134,0 .0000000247,3.6380752591\H,2.4483932204,0.0000000289,4.0327185329\H,0. 9162605712,0.8840470488,4.0308271749\H,0.9162605721,-0.8840469925,4.03 08271916\H,1.961915322,-0.877921684,1.7400788982\H,1.9619153211,0.8779 21698,1.7400788816\H,-0.5346670274,0.8779216983,1.9000006288\H,-0.5346 670265,-0.8779216837,1.9000006454\H,0.5109877225,0.8840470068,-0.39074 76647\H,0.5109877234,-0.8840470345,-0.390747648\H,-1.0211449259,-0.000 0000146,-0.3926390059\\Version=EM64L-G09RevD.01\State=1-AG\HF=-157.297 8922\MP2=-157.8260363\RMSD=9.511e-09\RMSF=6.853e-05\Dipole=0.,0.,0.\PG =C02H [SGH(C4H2),X(H8)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:01:41 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359141/Gau-11254.chk" -------------- Butane (C4H10) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0014406099,-0.000000009,0.0021923175 C,0,0.0078145806,0.0000000055,1.528156501 C,0,1.4184741318,0.0000000117,2.1122991251 C,0,1.4277293223,0.0000000261,3.6382633086 H,0,2.4479134294,0.0000000304,4.0329065825 H,0,0.9157807801,0.8840470502,4.0310152245 H,0,0.915780781,-0.8840469911,4.0310152412 H,0,1.9614355309,-0.8779216825,1.7402669478 H,0,1.96143553,0.8779216995,1.7402669312 H,0,-0.5351468185,0.8779216997,1.9001886784 H,0,-0.5351468176,-0.8779216823,1.9001886949 H,0,0.5105079314,0.8840470082,-0.3905596151 H,0,0.5105079323,-0.884047033,-0.3905595984 H,0,-1.021624717,-0.0000000132,-0.3924509564 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5268 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.526 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0973 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 110.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.855 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.4957 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.7501 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.8657 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.8657 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8416 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.6364 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.6364 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.1153 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.1153 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.2811 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8416 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1153 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.1153 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.6364 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.6364 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.2811 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4957 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.855 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.855 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.8657 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.8657 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.7501 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -59.81 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) 62.0312 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 178.3489 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 59.81 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) -178.3489 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) -62.0312 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -58.1589 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) 58.1589 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -57.8654 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.8654 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 57.8654 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -64.2692 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -57.8654 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 64.2692 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -59.81 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 59.81 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 58.1589 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 178.3489 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -62.0312 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -58.1589 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 62.0312 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -178.3489 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001441 0.000000 0.002192 2 6 0 0.007815 0.000000 1.528157 3 6 0 1.418474 0.000000 2.112299 4 6 0 1.427729 0.000000 3.638263 5 1 0 2.447913 0.000000 4.032907 6 1 0 0.915781 0.884047 4.031015 7 1 0 0.915781 -0.884047 4.031015 8 1 0 1.961436 -0.877922 1.740267 9 1 0 1.961436 0.877922 1.740267 10 1 0 -0.535147 0.877922 1.900189 11 1 0 -0.535147 -0.877922 1.900189 12 1 0 0.510508 0.884047 -0.390560 13 1 0 0.510508 -0.884047 -0.390560 14 1 0 -1.021625 0.000000 -0.392451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525992 0.000000 3 C 2.543366 1.526821 0.000000 4 C 3.906858 2.543366 1.525992 0.000000 5 H 4.716566 3.496835 2.179100 1.093855 0.000000 6 H 4.225429 2.805395 2.171569 1.094479 1.768890 7 H 4.225429 2.805395 2.171569 1.094479 1.768890 8 H 2.764875 2.152295 1.097252 2.158235 2.502719 9 H 2.764875 2.152295 1.097252 2.158235 2.502719 10 H 2.158235 1.097252 2.152295 2.764875 3.770660 11 H 2.158235 1.097252 2.152295 2.764875 3.770660 12 H 1.094479 2.171569 2.805395 4.225429 4.909392 13 H 1.094479 2.171569 2.805395 4.225429 4.909392 14 H 1.093855 2.179100 3.496835 4.716566 5.623298 6 7 8 9 10 6 H 0.000000 7 H 1.768094 0.000000 8 H 3.073346 2.518126 0.000000 9 H 2.518126 3.073346 1.755843 0.000000 10 H 2.577916 3.122522 3.056384 2.501699 0.000000 11 H 3.122522 2.577916 2.501699 3.056384 1.755843 12 H 4.440109 4.779197 3.122522 2.577916 2.518126 13 H 4.779197 4.440109 2.577916 3.122522 3.073346 14 H 4.909392 4.909392 3.770660 3.770660 2.502719 11 12 13 14 11 H 0.000000 12 H 3.073346 0.000000 13 H 2.518126 1.768094 0.000000 14 H 2.502719 1.768890 1.768890 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703545 1.822336 0.000000 2 6 0 0.703545 0.296344 0.000000 3 6 0 -0.703545 -0.296344 0.000000 4 6 0 -0.703545 -1.822336 0.000000 5 1 0 -1.721317 -2.223160 0.000000 6 1 0 -0.189224 -2.211976 -0.884047 7 1 0 -0.189224 -2.211976 0.884047 8 1 0 -1.248753 0.072388 0.877922 9 1 0 -1.248753 0.072388 -0.877922 10 1 0 1.248753 -0.072388 -0.877922 11 1 0 1.248753 -0.072388 0.877922 12 1 0 0.189224 2.211976 -0.884047 13 1 0 0.189224 2.211976 0.884047 14 1 0 1.721317 2.223160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4496584 3.6451848 3.4221430 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7095696981 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.56D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/359141/Gau-11254.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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -157.297892240 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 4 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 1412649 words. Estimated scratch disk usage= 5947040 words. Actual scratch disk usage= 5947040 words. JobTyp=1 Pass 1: I= 5 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042594541D-01 E2= -0.6030871677D-01 alpha-beta T2 = 0.1354484744D+00 E2= -0.4075266259D+00 beta-beta T2 = 0.2042594541D-01 E2= -0.6030871677D-01 ANorm= 0.1084573817D+01 E2 = -0.5281440594D+00 EUMP2 = -0.15782603629891D+03 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=6612343. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 45. 42 vectors produced by pass 0 Test12= 2.38D-15 2.22D-09 XBig12= 1.02D+01 1.24D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.38D-15 2.22D-09 XBig12= 1.58D-01 1.07D-01. 42 vectors produced by pass 2 Test12= 2.38D-15 2.22D-09 XBig12= 9.95D-04 7.32D-03. 42 vectors produced by pass 3 Test12= 2.38D-15 2.22D-09 XBig12= 5.29D-06 6.10D-04. 42 vectors produced by pass 4 Test12= 2.38D-15 2.22D-09 XBig12= 3.20D-08 4.09D-05. 42 vectors produced by pass 5 Test12= 2.38D-15 2.22D-09 XBig12= 9.29D-11 2.00D-06. 15 vectors produced by pass 6 Test12= 2.38D-15 2.22D-09 XBig12= 2.67D-13 1.05D-07. 3 vectors produced by pass 7 Test12= 2.38D-15 2.22D-09 XBig12= 1.27D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 270 with 45 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 2294082 In DefCFB: NBatch= 1 ICI= 17 ICA= 63 LFMax= 17 Large arrays: LIAPS= 27417600 LIARS= 8996400 words. Semi-Direct transformation. ModeAB= 4 MOrb= 17 LenV= 33265738 LASXX= 3659284 LTotXX= 3659284 LenRXX= 7461181 LTotAB= 3801897 MaxLAS= 1970640 LenRXY= 0 NonZer= 11120465 LenScr= 17428480 LnRSAI= 1970640 LnScr1= 3694080 LExtra= 0 Total= 30554381 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 17. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2042594541D-01 E2= -0.6030871677D-01 alpha-beta T2 = 0.1354484744D+00 E2= -0.4075266259D+00 beta-beta T2 = 0.2042594541D-01 E2= -0.6030871677D-01 ANorm= 0.1533819002D+01 E2 = -0.5281440594D+00 EUMP2 = -0.15782603629891D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=3.21D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.33D-06 Max=8.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-06 Max=9.89D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-07 Max=2.19D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-08 Max=2.81D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.50D-09 Max=4.30D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-11 Max=4.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. 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. R2 and R3 integrals will be kept in memory, NReq= 11320840. DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.21612 -11.21552 -11.21053 -11.21053 -1.06992 Alpha occ. eigenvalues -- -0.97946 -0.85934 -0.78613 -0.63756 -0.58352 Alpha occ. eigenvalues -- -0.57448 -0.56661 -0.51367 -0.49392 -0.46870 Alpha occ. eigenvalues -- -0.46014 -0.45572 Alpha virt. eigenvalues -- 0.23164 0.26089 0.28140 0.29173 0.31997 Alpha virt. eigenvalues -- 0.33554 0.33645 0.33909 0.35169 0.35187 Alpha virt. eigenvalues -- 0.42121 0.42421 0.44242 0.70009 0.70089 Alpha virt. eigenvalues -- 0.75591 0.75684 0.75837 0.85023 0.86963 Alpha virt. eigenvalues -- 0.93185 0.96685 1.02517 1.06062 1.11300 Alpha virt. eigenvalues -- 1.12877 1.16726 1.18205 1.18581 1.19759 Alpha virt. eigenvalues -- 1.20135 1.22589 1.22620 1.23590 1.26692 Alpha virt. eigenvalues -- 1.28076 1.61844 1.69754 1.70435 1.73798 Alpha virt. eigenvalues -- 1.91278 1.92425 2.14100 2.19064 2.22417 Alpha virt. eigenvalues -- 2.27121 2.28205 2.33759 2.38715 2.49523 Alpha virt. eigenvalues -- 2.59437 2.60078 2.63713 2.73134 2.74683 Alpha virt. eigenvalues -- 2.74875 2.89590 3.03204 3.10601 4.56347 Alpha virt. eigenvalues -- 4.67136 4.79038 4.94165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097656 0.340701 -0.057571 0.004245 -0.000096 -0.000064 2 C 0.340701 5.070604 0.349814 -0.057571 0.004408 -0.003757 3 C -0.057571 0.349814 5.070604 0.340701 -0.035905 -0.038773 4 C 0.004245 -0.057571 0.340701 5.097656 0.394279 0.391424 5 H -0.000096 0.004408 -0.035905 0.394279 0.537712 -0.027675 6 H -0.000064 -0.003757 -0.038773 0.391424 -0.027675 0.548817 7 H -0.000064 -0.003757 -0.038773 0.391424 -0.027675 -0.029335 8 H -0.002795 -0.043518 0.398722 -0.040039 -0.002586 0.004250 9 H -0.002795 -0.043518 0.398722 -0.040039 -0.002586 -0.002961 10 H -0.040039 0.398722 -0.043518 -0.002795 -0.000068 0.002705 11 H -0.040039 0.398722 -0.043518 -0.002795 -0.000068 0.000128 12 H 0.391424 -0.038773 -0.003757 -0.000064 0.000001 0.000010 13 H 0.391424 -0.038773 -0.003757 -0.000064 0.000001 0.000000 14 H 0.394279 -0.035905 0.004408 -0.000096 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000064 -0.002795 -0.002795 -0.040039 -0.040039 0.391424 2 C -0.003757 -0.043518 -0.043518 0.398722 0.398722 -0.038773 3 C -0.038773 0.398722 0.398722 -0.043518 -0.043518 -0.003757 4 C 0.391424 -0.040039 -0.040039 -0.002795 -0.002795 -0.000064 5 H -0.027675 -0.002586 -0.002586 -0.000068 -0.000068 0.000001 6 H -0.029335 0.004250 -0.002961 0.002705 0.000128 0.000010 7 H 0.548817 -0.002961 0.004250 0.000128 0.002705 0.000000 8 H -0.002961 0.565678 -0.032449 0.004684 -0.003227 0.000128 9 H 0.004250 -0.032449 0.565678 -0.003227 0.004684 0.002705 10 H 0.000128 0.004684 -0.003227 0.565678 -0.032449 -0.002961 11 H 0.002705 -0.003227 0.004684 -0.032449 0.565678 0.004250 12 H 0.000000 0.000128 0.002705 -0.002961 0.004250 0.548817 13 H 0.000010 0.002705 0.000128 0.004250 -0.002961 -0.029335 14 H 0.000001 -0.000068 -0.000068 -0.002586 -0.002586 -0.027675 13 14 1 C 0.391424 0.394279 2 C -0.038773 -0.035905 3 C -0.003757 0.004408 4 C -0.000064 -0.000096 5 H 0.000001 0.000001 6 H 0.000000 0.000001 7 H 0.000010 0.000001 8 H 0.002705 -0.000068 9 H 0.000128 -0.000068 10 H 0.004250 -0.002586 11 H -0.002961 -0.002586 12 H -0.029335 -0.027675 13 H 0.548817 -0.027675 14 H -0.027675 0.537712 Mulliken charges: 1 1 C -0.476266 2 C -0.297399 3 C -0.297399 4 C -0.476266 5 H 0.160258 6 H 0.155229 7 H 0.155229 8 H 0.151475 9 H 0.151475 10 H 0.151475 11 H 0.151475 12 H 0.155229 13 H 0.155229 14 H 0.160258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005550 2 C 0.005550 3 C 0.005550 4 C -0.005550 APT charges: 1 1 C 0.060290 2 C 0.098124 3 C 0.098124 4 C 0.060290 5 H -0.027975 6 H -0.019977 7 H -0.019977 8 H -0.045243 9 H -0.045243 10 H -0.045243 11 H -0.045243 12 H -0.019977 13 H -0.019977 14 H -0.027975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007638 2 C 0.007638 3 C 0.007638 4 C -0.007638 Electronic spatial extent (au): = 424.1167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6621 YY= -29.5831 ZZ= -28.1532 XY= -0.0758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1374 YY= -0.7837 ZZ= 0.6463 XY= -0.0758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.7570 YYYY= -397.3918 ZZZZ= -56.6686 XXXY= -63.9274 XXXZ= 0.0000 YYYX= -69.5815 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.2993 XXZZ= -34.3143 YYZZ= -72.2279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.7669 N-N= 1.307095696981D+02 E-N=-6.265487235774D+02 KE= 1.571375877688D+02 Symmetry AG KE= 7.615714033282D+01 Symmetry BG KE= 3.950219102644D+00 Symmetry AU KE= 3.755579496996D+00 Symmetry BU KE= 7.327464883629D+01 Exact polarizability: 42.141 2.770 46.226 0.000 0.000 40.135 Approx polarizability: 36.164 -0.387 34.652 0.000 0.000 37.254 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0206 -7.7021 -0.0505 -0.0007 0.0008 0.0008 Low frequencies --- 124.9079 236.3453 266.8788 Diagonal vibrational polarizability: 0.5246874 0.3282780 0.6641861 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 AU AU BU Frequencies -- 124.9079 236.3453 266.8788 Red. masses -- 1.9046 1.0648 2.2537 Frc consts -- 0.0175 0.0350 0.0946 IR Inten -- 0.0041 0.0001 0.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.03 -0.15 0.00 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 -0.04 0.18 -0.01 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.04 0.18 -0.01 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.03 -0.15 0.00 0.00 5 1 0.00 0.00 0.05 0.00 0.00 0.45 -0.27 0.28 0.00 6 1 0.15 -0.17 0.30 -0.34 -0.05 -0.14 -0.27 -0.15 0.00 7 1 -0.15 0.17 0.30 0.34 0.05 -0.14 -0.27 -0.15 0.00 8 1 -0.06 0.15 -0.25 0.02 0.03 -0.04 0.22 0.07 -0.01 9 1 0.06 -0.15 -0.25 -0.02 -0.03 -0.04 0.22 0.07 0.01 10 1 -0.06 0.15 -0.25 0.02 0.03 -0.04 0.22 0.07 -0.01 11 1 0.06 -0.15 -0.25 -0.02 -0.03 -0.04 0.22 0.07 0.01 12 1 -0.15 0.17 0.30 0.34 0.05 -0.14 -0.27 -0.15 0.00 13 1 0.15 -0.17 0.30 -0.34 -0.05 -0.14 -0.27 -0.15 0.00 14 1 0.00 0.00 0.05 0.00 0.00 0.45 -0.27 0.28 0.00 4 5 6 BG AG AU Frequencies -- 274.5166 437.4060 755.4972 Red. masses -- 1.1218 2.7338 1.0688 Frc consts -- 0.0498 0.3082 0.3594 IR Inten -- 0.0000 0.0000 3.7806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.21 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.07 -0.03 0.15 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.07 0.03 -0.15 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.00 -0.11 -0.21 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 -0.39 -0.20 0.02 0.00 0.00 0.00 0.06 6 1 0.32 0.05 0.17 -0.21 -0.33 -0.01 0.04 -0.18 0.09 7 1 -0.32 -0.05 0.17 -0.21 -0.33 0.01 -0.04 0.18 0.09 8 1 0.10 -0.04 0.15 -0.02 -0.20 -0.01 0.34 -0.17 0.24 9 1 -0.10 0.04 0.15 -0.02 -0.20 0.01 -0.34 0.17 0.24 10 1 -0.10 0.04 -0.15 0.02 0.20 0.01 0.34 -0.17 0.24 11 1 0.10 -0.04 -0.15 0.02 0.20 -0.01 -0.34 0.17 0.24 12 1 0.32 0.05 -0.17 0.21 0.33 -0.01 -0.04 0.18 0.09 13 1 -0.32 -0.05 -0.17 0.21 0.33 0.01 0.04 -0.18 0.09 14 1 0.00 0.00 0.39 0.20 -0.02 0.00 0.00 0.00 0.06 7 8 9 BG AG AU Frequencies -- 838.1157 876.4274 992.2388 Red. masses -- 1.1215 1.9260 1.1126 Frc consts -- 0.4642 0.8716 0.6454 IR Inten -- 0.0000 0.0000 1.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.07 0.10 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.06 0.16 -0.04 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 -0.06 -0.16 0.04 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 -0.04 -0.07 -0.10 0.00 0.00 0.00 0.06 5 1 0.00 0.00 0.16 0.12 -0.58 0.00 0.00 0.00 -0.15 6 1 0.03 -0.33 0.13 0.14 0.12 0.02 -0.02 0.31 -0.09 7 1 -0.03 0.33 0.13 0.14 0.12 -0.02 0.02 -0.31 -0.09 8 1 0.12 -0.28 0.13 -0.10 0.11 0.01 0.27 0.23 0.04 9 1 -0.12 0.28 0.13 -0.10 0.11 -0.01 -0.27 -0.23 0.04 10 1 -0.12 0.28 -0.13 0.10 -0.11 -0.01 0.27 0.23 0.04 11 1 0.12 -0.28 -0.13 0.10 -0.11 0.01 -0.27 -0.23 0.04 12 1 0.03 -0.33 -0.13 -0.14 -0.12 0.02 0.02 -0.31 -0.09 13 1 -0.03 0.33 -0.13 -0.14 -0.12 -0.02 -0.02 0.31 -0.09 14 1 0.00 0.00 -0.16 -0.12 0.58 0.00 0.00 0.00 -0.15 10 11 12 BU BU AG Frequencies -- 1009.4998 1066.3937 1117.4532 Red. masses -- 1.2420 3.0830 2.1934 Frc consts -- 0.7457 2.0657 1.6137 IR Inten -- 7.1292 0.2837 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 0.06 -0.19 0.00 -0.04 0.12 0.00 2 6 -0.02 -0.03 0.00 -0.03 0.23 0.00 -0.10 -0.17 0.00 3 6 -0.02 -0.03 0.00 -0.03 0.23 0.00 0.10 0.17 0.00 4 6 0.08 0.06 0.00 0.06 -0.19 0.00 0.04 -0.12 0.00 5 1 -0.10 0.49 0.00 -0.05 0.08 0.00 0.00 -0.04 0.00 6 1 -0.14 -0.15 -0.03 -0.11 -0.39 -0.02 -0.02 -0.21 0.00 7 1 -0.14 -0.15 0.03 -0.11 -0.39 0.02 -0.02 -0.21 0.00 8 1 -0.15 -0.23 0.00 -0.10 0.15 0.00 0.24 0.35 0.01 9 1 -0.15 -0.23 0.00 -0.10 0.15 0.00 0.24 0.35 -0.01 10 1 -0.15 -0.23 0.00 -0.10 0.15 0.00 -0.24 -0.35 -0.01 11 1 -0.15 -0.23 0.00 -0.10 0.15 0.00 -0.24 -0.35 0.01 12 1 -0.14 -0.15 0.03 -0.11 -0.39 0.02 0.02 0.21 0.00 13 1 -0.14 -0.15 -0.03 -0.11 -0.39 -0.02 0.02 0.21 0.00 14 1 -0.10 0.49 0.00 -0.05 0.08 0.00 0.00 0.04 0.00 13 14 15 AG BG AU Frequencies -- 1211.1686 1260.2953 1334.6841 Red. masses -- 2.0319 1.7427 1.2510 Frc consts -- 1.7562 1.6309 1.3130 IR Inten -- 0.0000 0.0000 0.1831 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.00 0.00 0.00 0.10 0.00 0.00 -0.08 2 6 -0.17 0.08 0.00 0.00 0.00 -0.15 0.00 0.00 0.07 3 6 0.17 -0.08 0.00 0.00 0.00 0.15 0.00 0.00 0.07 4 6 -0.11 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 5 1 0.06 -0.37 0.00 0.00 0.00 0.18 0.00 0.00 0.14 6 1 0.17 0.26 0.05 0.06 -0.32 0.08 0.06 -0.22 0.05 7 1 0.17 0.26 -0.05 -0.06 0.32 0.08 -0.06 0.22 0.05 8 1 0.23 0.04 -0.01 -0.25 0.19 -0.09 0.12 0.41 -0.03 9 1 0.23 0.04 0.01 0.25 -0.19 -0.09 -0.12 -0.41 -0.03 10 1 -0.23 -0.04 0.01 0.25 -0.19 0.09 0.12 0.41 -0.03 11 1 -0.23 -0.04 -0.01 -0.25 0.19 0.09 -0.12 -0.41 -0.03 12 1 -0.17 -0.26 0.05 0.06 -0.32 -0.08 -0.06 0.22 0.05 13 1 -0.17 -0.26 -0.05 -0.06 0.32 -0.08 0.06 -0.22 0.05 14 1 -0.06 0.37 0.00 0.00 0.00 -0.18 0.00 0.00 0.14 16 17 18 BU BG AG Frequencies -- 1361.6415 1372.7020 1448.8417 Red. masses -- 1.3560 1.0705 1.5641 Frc consts -- 1.4813 1.1885 1.9344 IR Inten -- 2.2000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 2 6 0.08 0.07 0.00 0.00 0.00 -0.04 0.08 0.13 0.00 3 6 0.08 0.07 0.00 0.00 0.00 0.04 -0.08 -0.13 0.00 4 6 -0.06 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 5 1 0.04 -0.25 0.00 0.00 0.00 -0.01 -0.05 0.21 0.00 6 1 0.07 0.01 0.06 -0.01 0.10 -0.01 -0.05 0.10 -0.09 7 1 0.07 0.01 -0.06 0.01 -0.10 -0.01 -0.05 0.10 0.09 8 1 -0.24 -0.38 -0.01 -0.33 -0.36 -0.01 0.24 0.37 -0.01 9 1 -0.24 -0.38 0.01 0.33 0.36 -0.01 0.24 0.37 0.01 10 1 -0.24 -0.38 -0.01 0.33 0.36 0.01 -0.24 -0.37 0.01 11 1 -0.24 -0.38 0.01 -0.33 -0.36 0.01 -0.24 -0.37 -0.01 12 1 0.07 0.01 -0.06 -0.01 0.10 0.01 0.05 -0.10 -0.09 13 1 0.07 0.01 0.06 0.01 -0.10 0.01 0.05 -0.10 0.09 14 1 0.04 -0.25 0.00 0.00 0.00 0.01 0.05 -0.21 0.00 19 20 21 AG BU AG Frequencies -- 1470.8988 1472.5275 1553.1167 Red. masses -- 1.3040 1.2576 1.0694 Frc consts -- 1.6622 1.6067 1.5199 IR Inten -- 0.0000 5.8334 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.00 0.01 0.10 0.00 0.01 0.00 0.00 2 6 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.04 0.03 0.00 3 6 0.02 0.04 0.00 -0.01 -0.02 0.00 0.04 -0.03 0.00 4 6 -0.01 -0.11 0.00 0.01 0.10 0.00 -0.01 0.00 0.00 5 1 -0.17 0.35 0.00 0.17 -0.34 0.00 -0.02 0.05 0.00 6 1 0.10 0.36 -0.13 -0.11 -0.37 0.13 0.10 -0.05 0.08 7 1 0.10 0.36 0.13 -0.11 -0.37 -0.13 0.10 -0.05 -0.08 8 1 -0.09 -0.07 -0.01 0.04 0.05 0.00 -0.30 0.22 -0.30 9 1 -0.09 -0.07 0.01 0.04 0.05 0.00 -0.30 0.22 0.30 10 1 0.09 0.07 0.01 0.04 0.05 0.00 0.30 -0.22 0.30 11 1 0.09 0.07 -0.01 0.04 0.05 0.00 0.30 -0.22 -0.30 12 1 -0.10 -0.36 -0.13 -0.11 -0.37 -0.13 -0.10 0.05 0.08 13 1 -0.10 -0.36 0.13 -0.11 -0.37 0.13 -0.10 0.05 -0.08 14 1 0.17 -0.35 0.00 0.17 -0.34 0.00 0.02 -0.05 0.00 22 23 24 BU BG AU Frequencies -- 1556.3926 1564.4934 1565.3969 Red. masses -- 1.0544 1.0465 1.0390 Frc consts -- 1.5049 1.5092 1.5000 IR Inten -- 1.9527 0.0000 13.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 2 6 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.03 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 5 1 -0.09 0.18 0.00 0.00 0.00 0.51 0.00 0.00 0.50 6 1 0.27 -0.10 0.21 0.27 0.21 0.04 0.27 0.22 0.04 7 1 0.27 -0.10 -0.21 -0.27 -0.21 0.04 -0.27 -0.22 0.04 8 1 -0.19 0.16 -0.20 0.02 -0.01 0.00 -0.01 -0.04 0.00 9 1 -0.19 0.16 0.20 -0.02 0.01 0.00 0.01 0.04 0.00 10 1 -0.19 0.16 -0.20 -0.02 0.01 0.00 -0.01 -0.04 0.00 11 1 -0.19 0.16 0.20 0.02 -0.01 0.00 0.01 0.04 0.00 12 1 0.27 -0.10 -0.21 0.27 0.21 -0.04 -0.27 -0.22 0.04 13 1 0.27 -0.10 0.21 -0.27 -0.21 -0.04 0.27 0.22 0.04 14 1 -0.09 0.18 0.00 0.00 0.00 -0.51 0.00 0.00 0.50 25 26 27 AG BU AG Frequencies -- 1569.0129 1575.7726 3087.7389 Red. masses -- 1.0643 1.0874 1.0604 Frc consts -- 1.5437 1.5908 5.9568 IR Inten -- 0.0000 6.6588 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 0.00 0.05 -0.03 0.00 0.04 -0.03 0.00 3 6 -0.04 0.00 0.00 0.05 -0.03 0.00 -0.04 0.03 0.00 4 6 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.24 0.00 0.08 -0.14 0.00 -0.05 -0.02 0.00 6 1 0.34 -0.12 0.26 -0.22 0.09 -0.18 0.01 0.00 -0.01 7 1 0.34 -0.12 -0.26 -0.22 0.09 0.18 0.01 0.00 0.01 8 1 0.10 -0.02 0.09 -0.25 0.15 -0.24 0.24 -0.16 -0.41 9 1 0.10 -0.02 -0.09 -0.25 0.15 0.24 0.24 -0.16 0.41 10 1 -0.10 0.02 -0.09 -0.25 0.15 -0.24 -0.24 0.16 0.41 11 1 -0.10 0.02 0.09 -0.25 0.15 0.24 -0.24 0.16 -0.41 12 1 -0.34 0.12 0.26 -0.22 0.09 0.18 -0.01 0.00 -0.01 13 1 -0.34 0.12 -0.26 -0.22 0.09 -0.18 -0.01 0.00 0.01 14 1 0.12 -0.24 0.00 0.08 -0.14 0.00 0.05 0.02 0.00 28 29 30 BU BU AG Frequencies -- 3095.0446 3100.9991 3101.2615 Red. masses -- 1.0592 1.0371 1.0360 Frc consts -- 5.9781 5.8756 5.8708 IR Inten -- 35.6288 64.0869 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 2 6 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 5 1 -0.07 -0.03 0.00 -0.36 -0.13 0.00 0.36 0.13 0.00 6 1 0.07 -0.05 -0.12 0.19 -0.13 -0.32 -0.20 0.14 0.34 7 1 0.07 -0.05 0.12 0.19 -0.13 0.32 -0.20 0.14 -0.34 8 1 -0.23 0.15 0.39 0.07 -0.05 -0.12 0.02 -0.01 -0.03 9 1 -0.23 0.15 -0.39 0.07 -0.05 0.12 0.02 -0.01 0.03 10 1 -0.23 0.15 0.39 0.07 -0.05 -0.12 -0.02 0.01 0.03 11 1 -0.23 0.15 -0.39 0.07 -0.05 0.12 -0.02 0.01 -0.03 12 1 0.07 -0.05 0.12 0.19 -0.13 0.32 0.20 -0.14 0.34 13 1 0.07 -0.05 -0.12 0.19 -0.13 -0.32 0.20 -0.14 -0.34 14 1 -0.07 -0.03 0.00 -0.36 -0.13 0.00 -0.36 -0.13 0.00 31 32 33 BG AU BG Frequencies -- 3127.9335 3148.1101 3187.7630 Red. masses -- 1.1027 1.1058 1.1038 Frc consts -- 6.3566 6.4570 6.6085 IR Inten -- 0.0000 27.4914 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 2 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.01 3 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.04 -0.03 -0.06 -0.07 0.05 0.12 0.24 -0.17 -0.40 7 1 -0.04 0.03 -0.06 0.07 -0.05 0.12 -0.24 0.17 -0.40 8 1 -0.25 0.17 0.39 0.24 -0.16 -0.38 0.04 -0.03 -0.06 9 1 0.25 -0.17 0.39 -0.24 0.16 -0.38 -0.04 0.03 -0.06 10 1 0.25 -0.17 -0.39 0.24 -0.16 -0.38 -0.04 0.03 0.06 11 1 -0.25 0.17 -0.39 -0.24 0.16 -0.38 0.04 -0.03 0.06 12 1 0.04 -0.03 0.06 0.07 -0.05 0.12 0.24 -0.17 0.40 13 1 -0.04 0.03 0.06 -0.07 0.05 0.12 -0.24 0.17 0.40 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 34 35 36 AU AG BU Frequencies -- 3189.8438 3190.9340 3191.4219 Red. masses -- 1.1032 1.1032 1.1027 Frc consts -- 6.6135 6.6180 6.6172 IR Inten -- 83.2611 0.0000 60.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.07 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.06 -0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.00 0.00 0.01 0.55 0.21 0.00 -0.55 -0.21 0.00 6 1 0.23 -0.17 -0.38 0.12 -0.09 -0.22 -0.12 0.10 0.23 7 1 -0.23 0.17 -0.38 0.12 -0.09 0.22 -0.12 0.10 -0.23 8 1 0.07 -0.05 -0.12 0.01 -0.01 -0.02 -0.02 0.01 0.03 9 1 -0.07 0.05 -0.12 0.01 -0.01 0.02 -0.02 0.01 -0.03 10 1 0.07 -0.05 -0.12 -0.01 0.01 0.02 -0.02 0.01 0.03 11 1 -0.07 0.05 -0.12 -0.01 0.01 -0.02 -0.02 0.01 -0.03 12 1 -0.23 0.17 -0.38 -0.12 0.09 -0.22 -0.12 0.10 -0.23 13 1 0.23 -0.17 -0.38 -0.12 0.09 0.22 -0.12 0.10 0.23 14 1 0.00 0.00 0.01 -0.55 -0.21 0.00 -0.55 -0.21 0.00 ------------------- - 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 -- 76.962366 495.102799 527.371652 X 0.422160 0.906522 0.000000 Y 0.906522 -0.422160 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.12540 0.17494 0.16424 Rotational constants (GHZ): 23.44966 3.64518 3.42214 Zero-point vibrational energy 357286.7 (Joules/Mol) 85.39358 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.71 340.05 383.98 394.97 629.33 (Kelvin) 1086.99 1205.86 1260.98 1427.61 1452.44 1534.30 1607.76 1742.60 1813.28 1920.31 1959.10 1975.01 2084.56 2116.29 2118.64 2234.59 2239.30 2250.95 2252.25 2257.46 2267.18 4442.56 4453.07 4461.64 4462.02 4500.39 4529.42 4586.47 4589.47 4591.04 4591.74 Zero-point correction= 0.136083 (Hartree/Particle) Thermal correction to Energy= 0.141741 Thermal correction to Enthalpy= 0.142685 Thermal correction to Gibbs Free Energy= 0.108841 Sum of electronic and zero-point Energies= -157.689953 Sum of electronic and thermal Energies= -157.684295 Sum of electronic and thermal Enthalpies= -157.683351 Sum of electronic and thermal Free Energies= -157.717195 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.944 19.045 71.230 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.134 Vibrational 87.166 13.084 9.998 Vibration 1 0.610 1.928 3.023 Vibration 2 0.655 1.785 1.830 Vibration 3 0.672 1.734 1.616 Vibration 4 0.677 1.720 1.568 Vibration 5 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.864118D-50 -50.063427 -115.275301 Total V=0 0.339175D+13 12.530424 28.852367 Vib (Bot) 0.195765D-61 -61.708264 -142.088530 Vib (Bot) 1 0.163417D+01 0.213297 0.491135 Vib (Bot) 2 0.831010D+00 -0.080394 -0.185113 Vib (Bot) 3 0.725301D+00 -0.139482 -0.321168 Vib (Bot) 4 0.702375D+00 -0.153431 -0.353288 Vib (Bot) 5 0.396034D+00 -0.402268 -0.926256 Vib (V=0) 0.768399D+01 0.885587 2.039139 Vib (V=0) 1 0.220895D+01 0.344186 0.792517 Vib (V=0) 2 0.146983D+01 0.167268 0.385149 Vib (V=0) 3 0.138094D+01 0.140176 0.322767 Vib (V=0) 4 0.136217D+01 0.134230 0.309076 Vib (V=0) 5 0.113784D+01 0.056082 0.129134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.253724D+05 4.404362 10.141418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057659 0.000000000 -0.000142959 2 6 0.000209396 0.000000000 -0.000117899 3 6 -0.000209396 0.000000000 0.000117899 4 6 0.000057659 0.000000000 0.000142959 5 1 0.000058090 0.000000000 0.000045752 6 1 -0.000014609 -0.000008369 -0.000014644 7 1 -0.000014609 0.000008369 -0.000014644 8 1 -0.000006319 -0.000040804 -0.000060134 9 1 -0.000006319 0.000040804 -0.000060134 10 1 0.000006319 0.000040804 0.000060134 11 1 0.000006319 -0.000040804 0.000060134 12 1 0.000014609 -0.000008369 0.000014644 13 1 0.000014609 0.000008369 0.000014644 14 1 -0.000058090 0.000000000 -0.000045752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209396 RMS 0.000068527 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159946 RMS 0.000050900 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00230 0.00268 0.00327 0.03456 0.04072 Eigenvalues --- 0.04213 0.04282 0.04976 0.04996 0.05025 Eigenvalues --- 0.05044 0.07283 0.07712 0.10188 0.12707 Eigenvalues --- 0.13175 0.13179 0.13852 0.14477 0.16742 Eigenvalues --- 0.16917 0.18859 0.23937 0.30993 0.31871 Eigenvalues --- 0.33152 0.34168 0.34312 0.34750 0.35112 Eigenvalues --- 0.35236 0.35287 0.35379 0.35433 0.35859 Eigenvalues --- 0.35930 Angle between quadratic step and forces= 37.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033633 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88371 0.00016 0.00000 0.00039 0.00039 2.88410 R2 2.06827 -0.00001 0.00000 -0.00001 -0.00001 2.06826 R3 2.06827 -0.00001 0.00000 -0.00001 -0.00001 2.06826 R4 2.06709 0.00007 0.00000 0.00015 0.00015 2.06724 R5 2.88527 -0.00007 0.00000 -0.00022 -0.00022 2.88505 R6 2.07351 0.00005 0.00000 0.00018 0.00018 2.07368 R7 2.07351 0.00005 0.00000 0.00018 0.00018 2.07368 R8 2.88371 0.00016 0.00000 0.00039 0.00039 2.88410 R9 2.07351 0.00005 0.00000 0.00018 0.00018 2.07368 R10 2.07351 0.00005 0.00000 0.00018 0.00018 2.07368 R11 2.06709 0.00007 0.00000 0.00015 0.00015 2.06724 R12 2.06827 -0.00001 0.00000 -0.00001 -0.00001 2.06826 R13 2.06827 -0.00001 0.00000 -0.00001 -0.00001 2.06826 A1 1.93479 -0.00003 0.00000 -0.00022 -0.00022 1.93456 A2 1.93479 -0.00003 0.00000 -0.00022 -0.00022 1.93456 A3 1.94597 0.00004 0.00000 0.00020 0.00020 1.94617 A4 1.88059 0.00001 0.00000 -0.00009 -0.00009 1.88050 A5 1.88261 0.00000 0.00000 0.00017 0.00017 1.88278 A6 1.88261 0.00000 0.00000 0.00017 0.00017 1.88278 A7 1.96946 0.00015 0.00000 0.00063 0.00063 1.97009 A8 1.91352 -0.00001 0.00000 0.00017 0.00017 1.91369 A9 1.91352 -0.00001 0.00000 0.00017 0.00017 1.91369 A10 1.90442 -0.00008 0.00000 -0.00043 -0.00043 1.90400 A11 1.90442 -0.00008 0.00000 -0.00043 -0.00043 1.90400 A12 1.85496 0.00002 0.00000 -0.00017 -0.00017 1.85478 A13 1.96946 0.00015 0.00000 0.00063 0.00063 1.97009 A14 1.90442 -0.00008 0.00000 -0.00043 -0.00043 1.90400 A15 1.90442 -0.00008 0.00000 -0.00043 -0.00043 1.90400 A16 1.91352 -0.00001 0.00000 0.00017 0.00017 1.91369 A17 1.91352 -0.00001 0.00000 0.00017 0.00017 1.91369 A18 1.85496 0.00002 0.00000 -0.00017 -0.00017 1.85478 A19 1.94597 0.00004 0.00000 0.00020 0.00020 1.94617 A20 1.93479 -0.00003 0.00000 -0.00022 -0.00022 1.93456 A21 1.93479 -0.00003 0.00000 -0.00022 -0.00022 1.93456 A22 1.88261 0.00000 0.00000 0.00017 0.00017 1.88278 A23 1.88261 0.00000 0.00000 0.00017 0.00017 1.88278 A24 1.88059 0.00001 0.00000 -0.00009 -0.00009 1.88050 D1 -1.04388 0.00001 0.00000 0.00020 0.00020 -1.04368 D2 1.08265 0.00001 0.00000 0.00021 0.00021 1.08286 D3 3.11277 0.00002 0.00000 0.00020 0.00020 3.11297 D4 1.04388 -0.00001 0.00000 -0.00020 -0.00020 1.04368 D5 -3.11277 -0.00002 0.00000 -0.00020 -0.00020 -3.11297 D6 -1.08265 -0.00001 0.00000 -0.00021 -0.00021 -1.08286 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01506 -0.00001 0.00000 0.00001 0.00001 -1.01506 D9 1.01506 0.00001 0.00000 -0.00001 -0.00001 1.01506 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00994 0.00003 0.00000 0.00034 0.00034 -1.00960 D12 1.00994 -0.00003 0.00000 -0.00034 -0.00034 1.00960 D13 1.00994 -0.00003 0.00000 -0.00034 -0.00034 1.00960 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12171 -0.00006 0.00000 -0.00068 -0.00068 -1.12239 D16 -1.00994 0.00003 0.00000 0.00034 0.00034 -1.00960 D17 1.12171 0.00006 0.00000 0.00068 0.00068 1.12239 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04388 0.00001 0.00000 0.00020 0.00020 -1.04368 D21 1.04388 -0.00001 0.00000 -0.00020 -0.00020 1.04368 D22 1.01506 0.00001 0.00000 -0.00001 -0.00001 1.01506 D23 3.11277 0.00002 0.00000 0.00020 0.00020 3.11297 D24 -1.08265 -0.00001 0.00000 -0.00021 -0.00021 -1.08286 D25 -1.01506 -0.00001 0.00000 0.00001 0.00001 -1.01506 D26 1.08265 0.00001 0.00000 0.00021 0.00021 1.08286 D27 -3.11277 -0.00002 0.00000 -0.00020 -0.00020 -3.11297 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-3.442899D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 -DE/DX = 0.0002 ! ! R2 R(1,12) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0939 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5268 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.526 -DE/DX = 0.0002 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0973 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0939 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.855 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.855 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4957 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7501 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8657 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8416 -DE/DX = 0.0002 ! ! A8 A(1,2,10) 109.6364 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.6364 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1153 -DE/DX = -0.0001 ! ! A11 A(3,2,11) 109.1153 -DE/DX = -0.0001 ! ! A12 A(10,2,11) 106.2811 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8416 -DE/DX = 0.0002 ! ! A14 A(2,3,8) 109.1153 -DE/DX = -0.0001 ! ! A15 A(2,3,9) 109.1153 -DE/DX = -0.0001 ! ! A16 A(4,3,8) 109.6364 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.6364 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.2811 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4957 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.855 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.855 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8657 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8657 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7501 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -59.81 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 62.0312 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 178.3489 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 59.81 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -178.3489 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) -62.0312 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -58.1589 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) 58.1589 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.8654 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.8654 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.8654 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -64.2692 -DE/DX = -0.0001 ! ! D16 D(11,2,3,4) -57.8654 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 64.2692 -DE/DX = 0.0001 ! ! D18 D(11,2,3,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.81 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.81 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 58.1589 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.3489 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.0312 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -58.1589 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.0312 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 335 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:02:38 2019.