Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135402/Gau-1972768.inp" -scrdir="/scratch/webmo-1704971/135402/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1972769. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-May-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature=358 ----------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2,112=358000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C5H10 trans-2-pentene C1 (85 C) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.49926 B2 1.32971 B3 1.50145 B4 1.53544 B5 1.09272 B6 1.09246 B7 1.09335 B8 1.09701 B9 1.09409 B10 1.09028 B11 1.08932 B12 1.09498 B13 1.0919 B14 1.09493 A1 125.3913 A2 125.49115 A3 112.99321 A4 111.08996 A5 110.95671 A6 111.12705 A7 108.63194 A8 109.83191 A9 115.887 A10 116.10993 A11 111.20409 A12 111.49513 A13 111.20948 D1 -179.71857 D2 120.02613 D3 177.97871 D4 -61.68669 D5 58.06034 D6 56.61986 D7 -59.43387 D8 -59.35407 D9 179.82654 D10 -120.35275 D11 0.30612 D12 120.99398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 estimate D2E/DX2 ! ! R2 R(1,13) 1.095 estimate D2E/DX2 ! ! R3 R(1,14) 1.0919 estimate D2E/DX2 ! ! R4 R(1,15) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.3297 estimate D2E/DX2 ! ! R6 R(2,12) 1.0893 estimate D2E/DX2 ! ! R7 R(3,4) 1.5014 estimate D2E/DX2 ! ! R8 R(3,11) 1.0903 estimate D2E/DX2 ! ! R9 R(4,5) 1.5354 estimate D2E/DX2 ! ! R10 R(4,9) 1.097 estimate D2E/DX2 ! ! R11 R(4,10) 1.0941 estimate D2E/DX2 ! ! R12 R(5,6) 1.0927 estimate D2E/DX2 ! ! R13 R(5,7) 1.0925 estimate D2E/DX2 ! ! R14 R(5,8) 1.0934 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.2041 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.4951 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.2095 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.0475 estimate D2E/DX2 ! ! A5 A(13,1,15) 106.6133 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.0674 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3913 estimate D2E/DX2 ! ! A8 A(1,2,12) 116.1099 estimate D2E/DX2 ! ! A9 A(3,2,12) 118.4986 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.4911 estimate D2E/DX2 ! ! A11 A(2,3,11) 118.6191 estimate D2E/DX2 ! ! A12 A(4,3,11) 115.887 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.9932 estimate D2E/DX2 ! ! A14 A(3,4,9) 109.2169 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.5037 estimate D2E/DX2 ! ! A16 A(5,4,9) 108.6319 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.8319 estimate D2E/DX2 ! ! A18 A(9,4,10) 106.4466 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.09 estimate D2E/DX2 ! ! A20 A(4,5,7) 110.9567 estimate D2E/DX2 ! ! A21 A(4,5,8) 111.127 estimate D2E/DX2 ! ! A22 A(6,5,7) 108.1406 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.7208 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.6553 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -120.3527 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 59.4738 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 0.3061 estimate D2E/DX2 ! ! D4 D(14,1,2,12) -179.8673 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 120.994 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -59.1795 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.7186 estimate D2E/DX2 ! ! D8 D(1,2,3,11) -0.3538 estimate D2E/DX2 ! ! D9 D(12,2,3,4) 0.4587 estimate D2E/DX2 ! ! D10 D(12,2,3,11) 179.8234 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 120.0261 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -118.9463 estimate D2E/DX2 ! ! D13 D(2,3,4,10) -2.7442 estimate D2E/DX2 ! ! D14 D(11,3,4,5) -59.3541 estimate D2E/DX2 ! ! D15 D(11,3,4,9) 61.6735 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 177.8756 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 177.9787 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -61.6867 estimate D2E/DX2 ! ! D19 D(3,4,5,8) 58.0603 estimate D2E/DX2 ! ! D20 D(9,4,5,6) 56.6199 estimate D2E/DX2 ! ! D21 D(9,4,5,7) 176.9545 estimate D2E/DX2 ! ! D22 D(9,4,5,8) -63.2985 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -59.4339 estimate D2E/DX2 ! ! D24 D(10,4,5,7) 60.9007 estimate D2E/DX2 ! ! D25 D(10,4,5,8) -179.3522 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 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 1.499261 3 6 0 1.084002 0.000000 2.269374 4 6 0 1.086627 -0.006005 3.770807 5 6 0 1.798435 -1.230131 4.364448 6 1 0 1.813301 -1.185259 5.456146 7 1 0 1.297512 -2.154869 4.068824 8 1 0 2.834314 -1.289292 4.019668 9 1 0 1.586035 0.900446 4.134640 10 1 0 0.057003 0.038972 4.138073 11 1 0 2.064017 -0.005910 1.791618 12 1 0 -0.978149 0.002961 1.978664 13 1 0 -0.515858 0.880923 -0.396046 14 1 0 1.015943 -0.005428 -0.400097 15 1 0 -0.525641 -0.875023 -0.396123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.514979 1.329712 0.000000 4 C 3.924256 2.518078 1.501448 0.000000 5 C 4.878114 3.599568 2.532385 1.535436 0.000000 6 H 5.870471 4.511079 3.477389 2.181527 1.092721 7 H 4.783548 3.595783 2.815506 2.179657 1.092456 8 H 5.084618 4.006003 2.790949 2.182468 1.093352 9 H 4.519022 3.204923 2.131211 1.097012 2.153435 10 H 4.138649 2.639715 2.132670 1.094090 2.166669 11 H 2.733147 2.084628 1.090282 2.207370 2.861592 12 H 2.207237 1.089316 2.082544 2.734074 3.862888 13 H 1.094983 2.152748 3.231105 4.551622 5.698667 14 H 1.091900 2.154003 2.670343 4.171503 4.981273 15 H 1.094932 2.152776 3.234423 4.551694 5.309470 6 7 8 9 10 6 H 0.000000 7 H 1.769419 0.000000 8 H 1.765435 1.764483 0.000000 9 H 2.479555 3.069614 2.523167 0.000000 10 H 2.514089 2.521229 3.080870 1.755019 0.000000 11 H 3.857783 3.223543 2.684145 2.557284 3.088036 12 H 4.614861 3.768771 4.513368 3.468249 2.394970 13 H 6.628894 5.695561 5.952480 4.994542 4.647072 14 H 6.026886 4.966954 4.948646 4.659340 4.638590 15 H 6.309989 4.989755 5.564183 5.304647 4.661952 11 12 13 14 15 11 H 0.000000 12 H 3.047923 0.000000 13 H 3.496870 2.573669 0.000000 14 H 2.429418 3.104025 1.769760 0.000000 15 H 3.499700 2.572009 1.755973 1.769941 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529610 -0.268376 0.055651 2 6 0 -1.170353 0.338743 0.233446 3 6 0 -0.066549 -0.044957 -0.401003 4 6 0 1.296831 0.557446 -0.220305 5 6 0 2.340120 -0.456271 0.271111 6 1 0 3.326684 0.005497 0.357718 7 1 0 2.065023 -0.856922 1.249508 8 1 0 2.426674 -1.299100 -0.419950 9 1 0 1.636767 0.974778 -1.176189 10 1 0 1.235769 1.396127 0.479636 11 1 0 -0.131842 -0.871102 -1.109478 12 1 0 -1.102294 1.162437 0.943028 13 1 0 -3.253501 0.476068 -0.291873 14 1 0 -2.511146 -1.085813 -0.668023 15 1 0 -2.914767 -0.661480 1.002224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3638038 2.0818956 2.0248348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.6246358156 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.62D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.603589329 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16854 -10.16571 -10.16315 -10.16248 -10.15843 Alpha occ. eigenvalues -- -0.80661 -0.75536 -0.68255 -0.60901 -0.54895 Alpha occ. eigenvalues -- -0.45661 -0.45634 -0.41731 -0.40990 -0.39912 Alpha occ. eigenvalues -- -0.37194 -0.36102 -0.34218 -0.33330 -0.24699 Alpha virt. eigenvalues -- 0.00453 0.01247 0.02124 0.02639 0.03518 Alpha virt. eigenvalues -- 0.04663 0.05586 0.06232 0.07395 0.07863 Alpha virt. eigenvalues -- 0.08017 0.08895 0.09546 0.10359 0.11139 Alpha virt. eigenvalues -- 0.13326 0.13691 0.14808 0.15843 0.17243 Alpha virt. eigenvalues -- 0.18305 0.18892 0.19759 0.20801 0.21690 Alpha virt. eigenvalues -- 0.22417 0.22456 0.23709 0.24530 0.25062 Alpha virt. eigenvalues -- 0.25672 0.27607 0.30852 0.32059 0.39502 Alpha virt. eigenvalues -- 0.40387 0.41635 0.42031 0.42795 0.44774 Alpha virt. eigenvalues -- 0.46795 0.48799 0.51814 0.52557 0.53621 Alpha virt. eigenvalues -- 0.54917 0.56395 0.58108 0.59669 0.60937 Alpha virt. eigenvalues -- 0.61188 0.62098 0.62707 0.63786 0.65485 Alpha virt. eigenvalues -- 0.65999 0.68511 0.71127 0.71919 0.73033 Alpha virt. eigenvalues -- 0.73834 0.76510 0.78736 0.79384 0.79981 Alpha virt. eigenvalues -- 0.84154 0.86455 0.89999 0.91026 0.93710 Alpha virt. eigenvalues -- 0.95955 0.98852 1.04725 1.06378 1.09003 Alpha virt. eigenvalues -- 1.11696 1.15193 1.19681 1.21913 1.22596 Alpha virt. eigenvalues -- 1.25268 1.26788 1.29722 1.31632 1.34050 Alpha virt. eigenvalues -- 1.38857 1.44666 1.46541 1.47379 1.49714 Alpha virt. eigenvalues -- 1.53663 1.59261 1.68792 1.71615 1.74928 Alpha virt. eigenvalues -- 1.76900 1.79729 1.82514 1.88133 1.90721 Alpha virt. eigenvalues -- 1.96090 2.05185 2.08312 2.14269 2.17714 Alpha virt. eigenvalues -- 2.18392 2.19556 2.22214 2.25591 2.29200 Alpha virt. eigenvalues -- 2.31714 2.33765 2.35232 2.35628 2.37586 Alpha virt. eigenvalues -- 2.42327 2.45120 2.49118 2.51952 2.57584 Alpha virt. eigenvalues -- 2.60584 2.64433 2.67229 2.67831 2.73275 Alpha virt. eigenvalues -- 2.75216 2.77889 2.82813 2.83141 2.85103 Alpha virt. eigenvalues -- 2.92300 3.00774 3.03205 3.15934 3.17508 Alpha virt. eigenvalues -- 3.19813 3.20995 3.23922 3.25080 3.27133 Alpha virt. eigenvalues -- 3.28957 3.34830 3.36778 3.38519 3.42425 Alpha virt. eigenvalues -- 3.44633 3.45761 3.47132 3.48168 3.53231 Alpha virt. eigenvalues -- 3.55949 3.57809 3.59237 3.64137 3.66786 Alpha virt. eigenvalues -- 3.72781 3.76679 3.78589 3.85143 3.88418 Alpha virt. eigenvalues -- 4.01105 4.21299 4.22569 4.23783 4.26550 Alpha virt. eigenvalues -- 4.30888 4.39732 4.44307 4.51290 4.93274 Alpha virt. eigenvalues -- 23.74629 23.92614 24.00189 24.02174 24.22343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131950 0.197517 0.026191 -0.038731 0.001383 0.000105 2 C 0.197517 4.865538 0.601865 0.040702 0.015382 -0.005963 3 C 0.026191 0.601865 4.997874 0.166987 -0.036435 0.031680 4 C -0.038731 0.040702 0.166987 5.126914 0.202943 -0.038922 5 C 0.001383 0.015382 -0.036435 0.202943 5.076475 0.391134 6 H 0.000105 -0.005963 0.031680 -0.038922 0.391134 0.580997 7 H 0.000350 0.005548 -0.017479 -0.037416 0.423211 -0.029207 8 H -0.000834 0.006802 -0.022738 -0.050688 0.438061 -0.030175 9 H -0.000821 -0.002796 -0.057646 0.456499 -0.068695 -0.005066 10 H 0.003665 0.017957 -0.093260 0.415846 -0.013772 -0.005502 11 H -0.004434 -0.029482 0.375088 -0.049894 0.007101 -0.000453 12 H -0.018613 0.392232 -0.049162 -0.027824 0.004494 -0.000058 13 H 0.406258 -0.026434 -0.016135 -0.000458 -0.000595 0.000001 14 H 0.441558 -0.082831 0.005794 -0.002211 0.001271 0.000001 15 H 0.402386 -0.029935 -0.011934 0.001503 0.000757 -0.000003 7 8 9 10 11 12 1 C 0.000350 -0.000834 -0.000821 0.003665 -0.004434 -0.018613 2 C 0.005548 0.006802 -0.002796 0.017957 -0.029482 0.392232 3 C -0.017479 -0.022738 -0.057646 -0.093260 0.375088 -0.049162 4 C -0.037416 -0.050688 0.456499 0.415846 -0.049894 -0.027824 5 C 0.423211 0.438061 -0.068695 -0.013772 0.007101 0.004494 6 H -0.029207 -0.030175 -0.005066 -0.005502 -0.000453 -0.000058 7 H 0.568628 -0.033194 0.008074 -0.006456 0.000174 0.000096 8 H -0.033194 0.576147 -0.006031 0.007508 0.003311 0.000060 9 H 0.008074 -0.006031 0.613888 -0.039644 -0.003617 0.000142 10 H -0.006456 0.007508 -0.039644 0.610013 0.007696 0.007615 11 H 0.000174 0.003311 -0.003617 0.007696 0.612399 0.009310 12 H 0.000096 0.000060 0.000142 0.007615 0.009310 0.610251 13 H 0.000009 0.000001 0.000147 -0.000029 -0.000170 -0.002815 14 H -0.000006 -0.000002 -0.000009 0.000065 0.006983 0.006654 15 H -0.000018 -0.000003 -0.000052 -0.000017 0.000159 -0.002418 13 14 15 1 C 0.406258 0.441558 0.402386 2 C -0.026434 -0.082831 -0.029935 3 C -0.016135 0.005794 -0.011934 4 C -0.000458 -0.002211 0.001503 5 C -0.000595 0.001271 0.000757 6 H 0.000001 0.000001 -0.000003 7 H 0.000009 -0.000006 -0.000018 8 H 0.000001 -0.000002 -0.000003 9 H 0.000147 -0.000009 -0.000052 10 H -0.000029 0.000065 -0.000017 11 H -0.000170 0.006983 0.000159 12 H -0.002815 0.006654 -0.002418 13 H 0.587196 -0.028668 -0.039530 14 H -0.028668 0.570761 -0.028870 15 H -0.039530 -0.028870 0.586719 Mulliken charges: 1 1 C -0.547929 2 C 0.033898 3 C 0.099310 4 C -0.165250 5 C -0.442714 6 H 0.111432 7 H 0.117686 8 H 0.111774 9 H 0.105626 10 H 0.088315 11 H 0.065830 12 H 0.070036 13 H 0.121222 14 H 0.109510 15 H 0.121255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.195942 2 C 0.103935 3 C 0.165139 4 C 0.028690 5 C -0.101823 Electronic spatial extent (au): = 661.6242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0235 Y= 0.0401 Z= 0.0188 Tot= 0.0501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7394 YY= -34.0082 ZZ= -33.8476 XY= 0.3589 XZ= -0.7092 YZ= 1.2872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7923 YY= -0.4765 ZZ= -0.3159 XY= 0.3589 XZ= -0.7092 YZ= 1.2872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3410 YYY= 0.1547 ZZZ= 0.4271 XYY= -0.3466 XXY= 1.7750 XXZ= 0.2228 XZZ= 0.1919 YZZ= -0.5829 YYZ= 0.0309 XYZ= -0.3474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.3642 YYYY= -106.9434 ZZZZ= -82.7009 XXXY= 2.0665 XXXZ= -2.1544 YYYX= 0.4263 YYYZ= 3.9171 ZZZX= -2.8883 ZZZY= 0.7963 XXYY= -143.1826 XXZZ= -138.8236 YYZZ= -29.4085 XXYZ= 0.3542 YYXZ= -0.7154 ZZXY= 1.3437 N-N= 1.686246358156D+02 E-N=-7.920546853481D+02 KE= 1.956170543978D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004271 -0.000000118 0.000001435 2 6 0.000001855 -0.000000009 0.000006902 3 6 0.000007826 0.000002286 -0.000013283 4 6 -0.000003583 -0.000000956 0.000010597 5 6 0.000000307 0.000000102 -0.000000916 6 1 -0.000000540 -0.000000283 -0.000000414 7 1 -0.000000005 0.000000077 -0.000000116 8 1 0.000000274 -0.000000483 0.000000330 9 1 0.000000197 -0.000001794 -0.000002452 10 1 0.000000464 0.000000696 -0.000000065 11 1 -0.000003384 -0.000000677 -0.000000234 12 1 -0.000000814 0.000000610 -0.000001525 13 1 0.000001043 0.000001121 0.000000109 14 1 0.000000631 0.000000948 0.000000236 15 1 -0.000000000 -0.000001520 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013283 RMS 0.000003245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007608 RMS 0.000001741 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00747 0.00776 0.01683 0.01696 Eigenvalues --- 0.03019 0.04045 0.05407 0.05457 0.05476 Eigenvalues --- 0.07124 0.07239 0.09459 0.12900 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21943 0.22000 0.22000 Eigenvalues --- 0.28927 0.32226 0.32455 0.34015 0.34243 Eigenvalues --- 0.34249 0.34344 0.34428 0.34500 0.34530 Eigenvalues --- 0.34594 0.34780 0.34892 0.59574 RFO step: Lambda= 0.00000000D+00 EMin= 2.97196890D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83319 -0.00000 0.00000 -0.00000 -0.00000 2.83319 R2 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R3 2.06339 0.00000 0.00000 0.00000 0.00000 2.06340 R4 2.06912 0.00000 0.00000 0.00000 0.00000 2.06913 R5 2.51279 -0.00000 0.00000 -0.00001 -0.00001 2.51279 R6 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R7 2.83733 0.00001 0.00000 0.00002 0.00002 2.83735 R8 2.06033 -0.00000 0.00000 -0.00001 -0.00001 2.06032 R9 2.90155 -0.00000 0.00000 -0.00000 -0.00000 2.90155 R10 2.07305 -0.00000 0.00000 -0.00001 -0.00001 2.07305 R11 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 R12 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R13 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R14 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 A1 1.94088 0.00000 0.00000 0.00000 0.00000 1.94088 A2 1.94596 -0.00000 0.00000 -0.00001 -0.00001 1.94594 A3 1.94097 0.00000 0.00000 0.00001 0.00001 1.94098 A4 1.88579 -0.00000 0.00000 -0.00001 -0.00001 1.88578 A5 1.86075 0.00000 0.00000 0.00001 0.00001 1.86077 A6 1.88613 0.00000 0.00000 -0.00000 -0.00000 1.88613 A7 2.18849 -0.00000 0.00000 -0.00000 -0.00000 2.18849 A8 2.02650 -0.00000 0.00000 -0.00001 -0.00001 2.02649 A9 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 A10 2.19023 -0.00001 0.00000 -0.00003 -0.00003 2.19020 A11 2.07029 0.00000 0.00000 0.00001 0.00001 2.07030 A12 2.02261 0.00001 0.00000 0.00003 0.00003 2.02264 A13 1.97210 0.00000 0.00000 0.00001 0.00001 1.97211 A14 1.90620 -0.00000 0.00000 -0.00001 -0.00001 1.90618 A15 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 A16 1.89598 0.00000 0.00000 0.00000 0.00000 1.89599 A17 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A18 1.85784 0.00000 0.00000 0.00000 0.00000 1.85785 A19 1.93889 -0.00000 0.00000 -0.00001 -0.00001 1.93888 A20 1.93656 -0.00000 0.00000 -0.00000 -0.00000 1.93656 A21 1.93953 0.00000 0.00000 0.00001 0.00001 1.93954 A22 1.88741 0.00000 0.00000 -0.00000 -0.00000 1.88741 A23 1.88008 0.00000 0.00000 0.00000 0.00000 1.88008 A24 1.87894 -0.00000 0.00000 0.00000 0.00000 1.87894 D1 -2.10055 0.00000 0.00000 -0.00003 -0.00003 -2.10058 D2 1.03801 0.00000 0.00000 -0.00002 -0.00002 1.03799 D3 0.00534 -0.00000 0.00000 -0.00005 -0.00005 0.00530 D4 -3.13928 -0.00000 0.00000 -0.00004 -0.00004 -3.13932 D5 2.11174 -0.00000 0.00000 -0.00005 -0.00005 2.11169 D6 -1.03288 -0.00000 0.00000 -0.00005 -0.00005 -1.03292 D7 -3.13668 0.00000 0.00000 0.00001 0.00001 -3.13667 D8 -0.00617 -0.00000 0.00000 -0.00002 -0.00002 -0.00619 D9 0.00801 0.00000 0.00000 0.00001 0.00001 0.00801 D10 3.13851 -0.00000 0.00000 -0.00002 -0.00002 3.13849 D11 2.09485 -0.00000 0.00000 -0.00004 -0.00004 2.09481 D12 -2.07600 -0.00000 0.00000 -0.00005 -0.00005 -2.07605 D13 -0.04789 -0.00000 0.00000 -0.00005 -0.00005 -0.04795 D14 -1.03592 0.00000 0.00000 -0.00001 -0.00001 -1.03594 D15 1.07641 0.00000 0.00000 -0.00002 -0.00002 1.07639 D16 3.10452 -0.00000 0.00000 -0.00002 -0.00002 3.10449 D17 3.10631 0.00000 0.00000 0.00009 0.00009 3.10641 D18 -1.07664 -0.00000 0.00000 0.00009 0.00009 -1.07655 D19 1.01334 0.00000 0.00000 0.00009 0.00009 1.01344 D20 0.98820 0.00000 0.00000 0.00010 0.00010 0.98831 D21 3.08844 0.00000 0.00000 0.00010 0.00010 3.08854 D22 -1.10477 0.00000 0.00000 0.00010 0.00010 -1.10466 D23 -1.03732 0.00000 0.00000 0.00010 0.00010 -1.03722 D24 1.06292 -0.00000 0.00000 0.00009 0.00009 1.06301 D25 -3.13029 0.00000 0.00000 0.00010 0.00010 -3.13019 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-6.183819D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,13) 1.095 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3297 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5014 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0903 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5354 -DE/DX = 0.0 ! ! R10 R(4,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.2041 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.4951 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.2095 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.0475 -DE/DX = 0.0 ! ! A5 A(13,1,15) 106.6133 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0674 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3913 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.1099 -DE/DX = 0.0 ! ! A9 A(3,2,12) 118.4986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.4911 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.6191 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.887 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9932 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.2169 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5037 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.6319 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.8319 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.4466 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.09 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.9567 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.127 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.1406 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7208 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.6553 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -120.3527 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 59.4738 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 0.3061 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -179.8673 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 120.994 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -59.1795 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7186 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.3538 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.4587 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 179.8234 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 120.0261 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -118.9463 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) -2.7442 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -59.3541 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) 61.6735 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 177.8756 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 177.9787 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -61.6867 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 58.0603 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 56.6199 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 176.9545 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -63.2985 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -59.4339 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 60.9007 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -179.3522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.499261 3 6 0 1.084002 0.000000 2.269374 4 6 0 1.086627 -0.006005 3.770807 5 6 0 1.798435 -1.230131 4.364448 6 1 0 1.813301 -1.185259 5.456146 7 1 0 1.297512 -2.154869 4.068824 8 1 0 2.834314 -1.289292 4.019668 9 1 0 1.586035 0.900446 4.134640 10 1 0 0.057003 0.038972 4.138073 11 1 0 2.064017 -0.005910 1.791618 12 1 0 -0.978149 0.002961 1.978664 13 1 0 -0.515858 0.880923 -0.396046 14 1 0 1.015943 -0.005428 -0.400097 15 1 0 -0.525641 -0.875023 -0.396123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.514979 1.329712 0.000000 4 C 3.924256 2.518078 1.501448 0.000000 5 C 4.878114 3.599568 2.532385 1.535436 0.000000 6 H 5.870471 4.511079 3.477389 2.181527 1.092721 7 H 4.783548 3.595783 2.815506 2.179657 1.092456 8 H 5.084618 4.006003 2.790949 2.182468 1.093352 9 H 4.519022 3.204923 2.131211 1.097012 2.153435 10 H 4.138649 2.639715 2.132670 1.094090 2.166669 11 H 2.733147 2.084628 1.090282 2.207370 2.861592 12 H 2.207237 1.089316 2.082544 2.734074 3.862888 13 H 1.094983 2.152748 3.231105 4.551622 5.698667 14 H 1.091900 2.154003 2.670343 4.171503 4.981273 15 H 1.094932 2.152776 3.234423 4.551694 5.309470 6 7 8 9 10 6 H 0.000000 7 H 1.769419 0.000000 8 H 1.765435 1.764483 0.000000 9 H 2.479555 3.069614 2.523167 0.000000 10 H 2.514089 2.521229 3.080870 1.755019 0.000000 11 H 3.857783 3.223543 2.684145 2.557284 3.088036 12 H 4.614861 3.768771 4.513368 3.468249 2.394970 13 H 6.628894 5.695561 5.952480 4.994542 4.647072 14 H 6.026886 4.966954 4.948646 4.659340 4.638590 15 H 6.309989 4.989755 5.564183 5.304647 4.661952 11 12 13 14 15 11 H 0.000000 12 H 3.047923 0.000000 13 H 3.496870 2.573669 0.000000 14 H 2.429418 3.104025 1.769760 0.000000 15 H 3.499700 2.572009 1.755973 1.769941 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529610 -0.268376 0.055651 2 6 0 -1.170353 0.338743 0.233446 3 6 0 -0.066549 -0.044957 -0.401003 4 6 0 1.296831 0.557446 -0.220305 5 6 0 2.340120 -0.456271 0.271111 6 1 0 3.326684 0.005497 0.357718 7 1 0 2.065023 -0.856922 1.249508 8 1 0 2.426674 -1.299100 -0.419950 9 1 0 1.636767 0.974778 -1.176189 10 1 0 1.235769 1.396127 0.479636 11 1 0 -0.131842 -0.871102 -1.109478 12 1 0 -1.102294 1.162437 0.943028 13 1 0 -3.253501 0.476068 -0.291873 14 1 0 -2.511146 -1.085813 -0.668023 15 1 0 -2.914767 -0.661480 1.002224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3638038 2.0818956 2.0248348 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.4992612 B2=1.32971219 B3=1.50144802 B4=1.53543602 B5=1.09272091 B6=1.09245555 B7=1.09335219 B8=1.09701214 B9=1.09409012 B10=1.09028157 B11=1.0893164 B12=1.09498278 B13=1.09190045 B14=1.09493247 A1=125.3912961 A2=125.4911452 A3=112.9932065 A4=111.0899572 A5=110.9567119 A6=111.1270483 A7=108.6319373 A8=109.8319082 A9=115.8869973 A10=116.1099343 A11=111.2040877 A12=111.4951324 A13=111.209476 D1=-179.7185703 D2=120.0261256 D3=177.9787135 D4=-61.68668537 D5=58.06034228 D6=56.61985873 D7=-59.43387028 D8=-59.35406785 D9=179.826539 D10=-120.3527483 D11=0.3061212 D12=120.9939791 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\29-May- 2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature= 358\\C5H10 trans-2-pentene C1 (85 C)\\0,1\C,0.,0.,0.\C,0.,0.,1.4992611 96\C,1.0840023639,0.,2.2693737656\C,1.0866274703,-0.0060046784,3.77080 74866\C,1.7984352344,-1.2301306163,4.3644480957\H,1.8133012884,-1.1852 588678,5.4561460904\H,1.2975120802,-2.1548693776,4.0688244587\H,2.8343 143257,-1.2892918583,4.019667785\H,1.5860351176,0.9004463871,4.1346399 95\H,0.057002963,0.0389715766,4.138072651\H,2.0640167566,-0.0059097642 ,1.7916177865\H,-0.9781485762,0.0029613202,1.9786637542\H,-0.515858376 4,0.8809230242,-0.3960455087\H,1.0159428547,-0.0054280543,-0.400096544 5\H,-0.52564146,-0.8750225665,-0.396123311\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-196.6035893\RMSD=9.680e-09\RMSF=3.245e-06\Dipole=-0.01852 65,0.0066476,-0.0011224\Quadrupole=0.7896502,-1.3869355,0.5972853,0.19 69266,0.1601084,0.11182\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed May 29 08:29:14 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=358000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135402/Gau-1972769.chk" ------------------------------- C5H10 trans-2-pentene C1 (85 C) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.499261196 C,0,1.0840023639,0.,2.2693737656 C,0,1.0866274703,-0.0060046784,3.7708074866 C,0,1.7984352344,-1.2301306163,4.3644480957 H,0,1.8133012884,-1.1852588678,5.4561460904 H,0,1.2975120802,-2.1548693776,4.0688244587 H,0,2.8343143257,-1.2892918583,4.019667785 H,0,1.5860351176,0.9004463871,4.134639995 H,0,0.057002963,0.0389715766,4.138072651 H,0,2.0640167566,-0.0059097642,1.7916177865 H,0,-0.9781485762,0.0029613202,1.9786637542 H,0,-0.5158583764,0.8809230242,-0.3960455087 H,0,1.0159428547,-0.0054280543,-0.4000965445 H,0,-0.52564146,-0.8750225665,-0.396123311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3297 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5014 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5354 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.2041 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.4951 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.2095 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.0475 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 106.6133 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.0674 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.3913 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.1099 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 118.4986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.4911 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 118.6191 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 115.887 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.9932 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 109.2169 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 109.5037 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 108.6319 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 109.8319 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 106.4466 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.09 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 110.9567 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 111.127 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 108.1406 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.7208 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.6553 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -120.3527 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 59.4738 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 0.3061 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) -179.8673 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 120.994 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -59.1795 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.7186 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -0.3538 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 0.4587 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 179.8234 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 120.0261 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -118.9463 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,10) -2.7442 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,5) -59.3541 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,9) 61.6735 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 177.8756 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 177.9787 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -61.6867 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,8) 58.0603 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) 56.6199 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,7) 176.9545 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,8) -63.2985 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -59.4339 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,7) 60.9007 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,8) -179.3522 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.499261 3 6 0 1.084002 0.000000 2.269374 4 6 0 1.086627 -0.006005 3.770807 5 6 0 1.798435 -1.230131 4.364448 6 1 0 1.813301 -1.185259 5.456146 7 1 0 1.297512 -2.154869 4.068824 8 1 0 2.834314 -1.289292 4.019668 9 1 0 1.586035 0.900446 4.134640 10 1 0 0.057003 0.038972 4.138073 11 1 0 2.064017 -0.005910 1.791618 12 1 0 -0.978149 0.002961 1.978664 13 1 0 -0.515858 0.880923 -0.396046 14 1 0 1.015943 -0.005428 -0.400097 15 1 0 -0.525641 -0.875023 -0.396123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.514979 1.329712 0.000000 4 C 3.924256 2.518078 1.501448 0.000000 5 C 4.878114 3.599568 2.532385 1.535436 0.000000 6 H 5.870471 4.511079 3.477389 2.181527 1.092721 7 H 4.783548 3.595783 2.815506 2.179657 1.092456 8 H 5.084618 4.006003 2.790949 2.182468 1.093352 9 H 4.519022 3.204923 2.131211 1.097012 2.153435 10 H 4.138649 2.639715 2.132670 1.094090 2.166669 11 H 2.733147 2.084628 1.090282 2.207370 2.861592 12 H 2.207237 1.089316 2.082544 2.734074 3.862888 13 H 1.094983 2.152748 3.231105 4.551622 5.698667 14 H 1.091900 2.154003 2.670343 4.171503 4.981273 15 H 1.094932 2.152776 3.234423 4.551694 5.309470 6 7 8 9 10 6 H 0.000000 7 H 1.769419 0.000000 8 H 1.765435 1.764483 0.000000 9 H 2.479555 3.069614 2.523167 0.000000 10 H 2.514089 2.521229 3.080870 1.755019 0.000000 11 H 3.857783 3.223543 2.684145 2.557284 3.088036 12 H 4.614861 3.768771 4.513368 3.468249 2.394970 13 H 6.628894 5.695561 5.952480 4.994542 4.647072 14 H 6.026886 4.966954 4.948646 4.659340 4.638590 15 H 6.309989 4.989755 5.564183 5.304647 4.661952 11 12 13 14 15 11 H 0.000000 12 H 3.047923 0.000000 13 H 3.496870 2.573669 0.000000 14 H 2.429418 3.104025 1.769760 0.000000 15 H 3.499700 2.572009 1.755973 1.769941 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529610 -0.268376 0.055651 2 6 0 -1.170353 0.338743 0.233446 3 6 0 -0.066549 -0.044957 -0.401003 4 6 0 1.296831 0.557446 -0.220305 5 6 0 2.340120 -0.456271 0.271111 6 1 0 3.326684 0.005497 0.357718 7 1 0 2.065023 -0.856922 1.249508 8 1 0 2.426674 -1.299100 -0.419950 9 1 0 1.636767 0.974778 -1.176189 10 1 0 1.235769 1.396127 0.479636 11 1 0 -0.131842 -0.871102 -1.109478 12 1 0 -1.102294 1.162437 0.943028 13 1 0 -3.253501 0.476068 -0.291873 14 1 0 -2.511146 -1.085813 -0.668023 15 1 0 -2.914767 -0.661480 1.002224 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3638038 2.0818956 2.0248348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.6246358156 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.62D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135402/Gau-1972769.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.603589329 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.60378524D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 6.40D+01 4.36D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 7.38D+00 5.38D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 8.03D-02 4.91D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 1.48D-04 1.48D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 1.77D-07 6.67D-05. 19 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 1.69D-10 1.49D-06. 4 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 1.42D-13 5.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 248 with 48 vectors. Isotropic polarizability for W= 0.000000 64.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16854 -10.16571 -10.16315 -10.16248 -10.15843 Alpha occ. eigenvalues -- -0.80661 -0.75536 -0.68255 -0.60901 -0.54895 Alpha occ. eigenvalues -- -0.45660 -0.45634 -0.41731 -0.40990 -0.39912 Alpha occ. eigenvalues -- -0.37194 -0.36102 -0.34218 -0.33330 -0.24699 Alpha virt. eigenvalues -- 0.00453 0.01247 0.02124 0.02639 0.03518 Alpha virt. eigenvalues -- 0.04663 0.05586 0.06232 0.07395 0.07863 Alpha virt. eigenvalues -- 0.08017 0.08895 0.09546 0.10359 0.11139 Alpha virt. eigenvalues -- 0.13326 0.13691 0.14808 0.15843 0.17243 Alpha virt. eigenvalues -- 0.18305 0.18892 0.19759 0.20801 0.21690 Alpha virt. eigenvalues -- 0.22417 0.22456 0.23709 0.24530 0.25062 Alpha virt. eigenvalues -- 0.25672 0.27607 0.30852 0.32059 0.39502 Alpha virt. eigenvalues -- 0.40387 0.41635 0.42031 0.42795 0.44774 Alpha virt. eigenvalues -- 0.46795 0.48799 0.51814 0.52557 0.53621 Alpha virt. eigenvalues -- 0.54917 0.56395 0.58108 0.59669 0.60937 Alpha virt. eigenvalues -- 0.61188 0.62098 0.62707 0.63786 0.65485 Alpha virt. eigenvalues -- 0.65999 0.68511 0.71127 0.71919 0.73033 Alpha virt. eigenvalues -- 0.73834 0.76510 0.78736 0.79384 0.79981 Alpha virt. eigenvalues -- 0.84154 0.86455 0.89999 0.91026 0.93710 Alpha virt. eigenvalues -- 0.95955 0.98852 1.04725 1.06378 1.09003 Alpha virt. eigenvalues -- 1.11696 1.15193 1.19681 1.21913 1.22596 Alpha virt. eigenvalues -- 1.25268 1.26788 1.29722 1.31632 1.34050 Alpha virt. eigenvalues -- 1.38857 1.44666 1.46541 1.47379 1.49714 Alpha virt. eigenvalues -- 1.53663 1.59261 1.68792 1.71615 1.74928 Alpha virt. eigenvalues -- 1.76900 1.79729 1.82514 1.88133 1.90721 Alpha virt. eigenvalues -- 1.96090 2.05185 2.08312 2.14269 2.17714 Alpha virt. eigenvalues -- 2.18392 2.19556 2.22214 2.25591 2.29200 Alpha virt. eigenvalues -- 2.31714 2.33765 2.35232 2.35628 2.37586 Alpha virt. eigenvalues -- 2.42327 2.45120 2.49118 2.51952 2.57584 Alpha virt. eigenvalues -- 2.60584 2.64433 2.67229 2.67831 2.73275 Alpha virt. eigenvalues -- 2.75216 2.77889 2.82813 2.83141 2.85103 Alpha virt. eigenvalues -- 2.92300 3.00775 3.03205 3.15934 3.17508 Alpha virt. eigenvalues -- 3.19813 3.20995 3.23922 3.25080 3.27133 Alpha virt. eigenvalues -- 3.28957 3.34830 3.36778 3.38519 3.42425 Alpha virt. eigenvalues -- 3.44633 3.45761 3.47132 3.48168 3.53231 Alpha virt. eigenvalues -- 3.55949 3.57809 3.59237 3.64137 3.66786 Alpha virt. eigenvalues -- 3.72781 3.76679 3.78589 3.85143 3.88418 Alpha virt. eigenvalues -- 4.01105 4.21299 4.22569 4.23783 4.26550 Alpha virt. eigenvalues -- 4.30888 4.39732 4.44307 4.51290 4.93274 Alpha virt. eigenvalues -- 23.74629 23.92614 24.00189 24.02174 24.22343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131950 0.197517 0.026191 -0.038731 0.001383 0.000105 2 C 0.197517 4.865538 0.601865 0.040702 0.015382 -0.005963 3 C 0.026191 0.601865 4.997874 0.166987 -0.036435 0.031680 4 C -0.038731 0.040702 0.166987 5.126914 0.202943 -0.038922 5 C 0.001383 0.015382 -0.036435 0.202943 5.076475 0.391134 6 H 0.000105 -0.005963 0.031680 -0.038922 0.391134 0.580997 7 H 0.000350 0.005548 -0.017479 -0.037416 0.423211 -0.029207 8 H -0.000834 0.006802 -0.022738 -0.050688 0.438061 -0.030175 9 H -0.000821 -0.002796 -0.057646 0.456499 -0.068695 -0.005066 10 H 0.003665 0.017957 -0.093260 0.415846 -0.013772 -0.005502 11 H -0.004434 -0.029482 0.375088 -0.049894 0.007101 -0.000453 12 H -0.018613 0.392232 -0.049162 -0.027824 0.004494 -0.000058 13 H 0.406258 -0.026434 -0.016135 -0.000458 -0.000595 0.000001 14 H 0.441558 -0.082831 0.005794 -0.002211 0.001271 0.000001 15 H 0.402386 -0.029935 -0.011934 0.001503 0.000757 -0.000003 7 8 9 10 11 12 1 C 0.000350 -0.000834 -0.000821 0.003665 -0.004434 -0.018613 2 C 0.005548 0.006802 -0.002796 0.017957 -0.029482 0.392232 3 C -0.017479 -0.022738 -0.057646 -0.093260 0.375088 -0.049162 4 C -0.037416 -0.050688 0.456499 0.415846 -0.049894 -0.027824 5 C 0.423211 0.438061 -0.068695 -0.013772 0.007101 0.004494 6 H -0.029207 -0.030175 -0.005066 -0.005502 -0.000453 -0.000058 7 H 0.568628 -0.033194 0.008074 -0.006456 0.000174 0.000096 8 H -0.033194 0.576147 -0.006031 0.007508 0.003311 0.000060 9 H 0.008074 -0.006031 0.613888 -0.039644 -0.003617 0.000142 10 H -0.006456 0.007508 -0.039644 0.610013 0.007696 0.007615 11 H 0.000174 0.003311 -0.003617 0.007696 0.612399 0.009310 12 H 0.000096 0.000060 0.000142 0.007615 0.009310 0.610251 13 H 0.000009 0.000001 0.000147 -0.000029 -0.000170 -0.002815 14 H -0.000006 -0.000002 -0.000009 0.000065 0.006983 0.006654 15 H -0.000018 -0.000003 -0.000052 -0.000017 0.000159 -0.002418 13 14 15 1 C 0.406258 0.441558 0.402386 2 C -0.026434 -0.082831 -0.029935 3 C -0.016135 0.005794 -0.011934 4 C -0.000458 -0.002211 0.001503 5 C -0.000595 0.001271 0.000757 6 H 0.000001 0.000001 -0.000003 7 H 0.000009 -0.000006 -0.000018 8 H 0.000001 -0.000002 -0.000003 9 H 0.000147 -0.000009 -0.000052 10 H -0.000029 0.000065 -0.000017 11 H -0.000170 0.006983 0.000159 12 H -0.002815 0.006654 -0.002418 13 H 0.587196 -0.028668 -0.039530 14 H -0.028668 0.570761 -0.028870 15 H -0.039530 -0.028870 0.586719 Mulliken charges: 1 1 C -0.547929 2 C 0.033899 3 C 0.099310 4 C -0.165250 5 C -0.442714 6 H 0.111432 7 H 0.117686 8 H 0.111774 9 H 0.105626 10 H 0.088315 11 H 0.065830 12 H 0.070036 13 H 0.121222 14 H 0.109510 15 H 0.121255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.195942 2 C 0.103935 3 C 0.165139 4 C 0.028690 5 C -0.101823 APT charges: 1 1 C 0.064519 2 C 0.016109 3 C -0.025259 4 C 0.120286 5 C 0.076196 6 H -0.040858 7 H -0.017598 8 H -0.021485 9 H -0.054820 10 H -0.042540 11 H -0.003387 12 H -0.003396 13 H -0.025646 14 H -0.017104 15 H -0.025016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003247 2 C 0.012714 3 C -0.028646 4 C 0.022925 5 C -0.003746 Electronic spatial extent (au): = 661.6242 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0235 Y= 0.0401 Z= 0.0188 Tot= 0.0501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7394 YY= -34.0082 ZZ= -33.8476 XY= 0.3589 XZ= -0.7092 YZ= 1.2872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7923 YY= -0.4765 ZZ= -0.3159 XY= 0.3589 XZ= -0.7092 YZ= 1.2872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3410 YYY= 0.1548 ZZZ= 0.4271 XYY= -0.3466 XXY= 1.7750 XXZ= 0.2228 XZZ= 0.1919 YZZ= -0.5829 YYZ= 0.0309 XYZ= -0.3474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.3643 YYYY= -106.9434 ZZZZ= -82.7009 XXXY= 2.0665 XXXZ= -2.1544 YYYX= 0.4263 YYYZ= 3.9171 ZZZX= -2.8883 ZZZY= 0.7963 XXYY= -143.1826 XXZZ= -138.8236 YYZZ= -29.4085 XXYZ= 0.3542 YYXZ= -0.7154 ZZXY= 1.3437 N-N= 1.686246358156D+02 E-N=-7.920546839591D+02 KE= 1.956170539904D+02 Exact polarizability: 84.534 -1.503 55.049 -4.589 2.262 54.247 Approx polarizability: 103.405 -4.588 78.500 -11.053 5.275 80.962 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0005 0.0009 4.5542 5.7917 11.5489 Low frequencies --- 95.4715 174.3365 207.8553 Diagonal vibrational polarizability: 1.3777113 2.2680194 2.7470243 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 95.4678 174.3364 207.8552 Red. masses -- 1.9422 1.8979 1.2107 Frc consts -- 0.0104 0.0340 0.0308 IR Inten -- 0.3914 0.9819 0.1987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.06 -0.08 0.12 -0.05 -0.02 0.04 0.06 2 6 -0.06 0.04 -0.03 0.01 -0.11 0.06 0.03 -0.03 -0.04 3 6 0.00 -0.09 0.15 -0.02 -0.12 0.01 0.00 -0.04 -0.08 4 6 -0.02 -0.02 0.10 -0.03 -0.06 -0.02 -0.02 -0.01 -0.00 5 6 0.12 0.02 -0.12 0.11 0.10 0.02 0.01 0.03 0.03 6 1 0.08 0.10 -0.16 0.06 0.23 -0.11 -0.12 0.20 0.52 7 1 0.25 -0.13 -0.15 0.23 0.19 0.09 -0.26 -0.34 -0.20 8 1 0.13 0.11 -0.24 0.16 0.03 0.12 0.42 0.27 -0.22 9 1 -0.15 0.10 0.10 -0.10 -0.09 -0.06 0.03 0.06 0.04 10 1 -0.02 -0.09 0.18 -0.08 -0.02 -0.08 -0.10 -0.06 0.04 11 1 0.06 -0.23 0.31 -0.06 -0.03 -0.08 0.00 -0.03 -0.09 12 1 -0.12 0.19 -0.19 0.10 -0.19 0.15 0.10 -0.04 -0.04 13 1 0.03 -0.04 -0.39 0.01 0.36 0.27 0.03 0.06 -0.00 14 1 0.04 -0.17 0.17 -0.25 0.39 -0.35 -0.10 -0.04 0.16 15 1 -0.21 0.32 -0.01 -0.07 -0.16 -0.17 -0.02 0.19 0.12 4 5 6 A A A Frequencies -- 212.9761 303.9370 410.0874 Red. masses -- 1.3202 1.7915 2.5680 Frc consts -- 0.0353 0.0975 0.2544 IR Inten -- 0.8995 1.2267 1.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.04 -0.03 -0.09 -0.09 -0.06 0.02 2 6 -0.04 0.10 -0.11 -0.02 0.05 0.15 -0.12 0.09 -0.01 3 6 0.01 -0.02 0.04 -0.03 0.03 0.14 -0.11 0.15 -0.08 4 6 0.00 -0.01 0.03 0.02 -0.02 -0.12 0.06 -0.13 0.00 5 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.21 -0.03 0.05 6 1 -0.01 0.02 0.09 -0.09 0.07 0.35 0.10 0.21 -0.00 7 1 -0.02 -0.12 -0.06 -0.26 -0.19 -0.16 0.34 -0.02 0.09 8 1 0.09 0.06 -0.08 0.25 0.12 -0.13 0.40 -0.05 0.10 9 1 -0.01 0.00 0.03 -0.06 -0.27 -0.26 0.11 -0.18 -0.00 10 1 0.00 -0.02 0.04 0.16 0.14 -0.30 0.15 -0.09 -0.03 11 1 0.05 -0.16 0.19 -0.12 -0.01 0.19 -0.25 0.32 -0.27 12 1 -0.08 0.23 -0.25 -0.10 0.06 0.13 -0.13 -0.07 0.18 13 1 -0.21 -0.02 0.51 0.05 -0.04 -0.14 -0.21 -0.21 -0.05 14 1 -0.07 0.23 -0.26 0.24 0.07 -0.19 0.03 -0.15 0.12 15 1 0.33 -0.44 -0.00 -0.10 -0.18 -0.21 0.00 -0.02 0.07 7 8 9 A A A Frequencies -- 489.3495 766.9222 815.8843 Red. masses -- 2.5660 1.2680 1.3803 Frc consts -- 0.3620 0.4394 0.5414 IR Inten -- 0.0481 1.0759 0.9173 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 -0.02 -0.03 -0.02 0.02 -0.02 0.02 -0.02 2 6 0.07 0.13 0.05 0.00 -0.01 0.08 -0.01 0.06 -0.05 3 6 -0.10 -0.07 -0.07 -0.03 0.02 -0.06 0.03 -0.08 0.10 4 6 -0.18 -0.13 0.04 0.04 0.01 -0.08 0.04 -0.00 -0.05 5 6 -0.04 0.04 -0.00 0.04 -0.02 -0.01 0.00 0.02 -0.04 6 1 -0.11 0.23 -0.13 0.03 -0.02 0.13 0.03 -0.09 0.19 7 1 0.14 0.06 0.06 -0.17 0.22 0.04 -0.34 0.27 -0.03 8 1 0.06 0.00 0.05 0.15 -0.19 0.22 0.05 -0.16 0.19 9 1 -0.14 0.09 0.15 0.07 0.47 0.14 -0.21 0.30 -0.01 10 1 -0.33 -0.25 0.17 -0.05 -0.30 0.30 0.04 -0.20 0.19 11 1 -0.29 -0.01 -0.11 -0.06 -0.24 0.24 -0.10 0.24 -0.26 12 1 0.21 0.08 0.09 -0.07 0.26 -0.23 0.08 -0.28 0.33 13 1 0.08 -0.14 -0.12 0.08 0.06 -0.05 -0.21 -0.15 0.02 14 1 0.49 0.03 -0.03 0.04 0.07 -0.08 0.01 -0.08 0.08 15 1 0.18 -0.09 -0.08 -0.23 -0.09 -0.10 0.20 0.03 0.08 10 11 12 A A A Frequencies -- 884.7018 948.7141 996.3599 Red. masses -- 1.5944 2.0079 1.0717 Frc consts -- 0.7352 1.0648 0.6269 IR Inten -- 1.3364 8.8505 37.4077 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.03 0.16 0.01 -0.03 0.01 0.01 -0.02 2 6 -0.00 -0.06 -0.03 -0.08 -0.06 -0.02 -0.01 0.02 -0.02 3 6 0.05 0.12 0.06 -0.10 0.01 0.02 -0.02 0.04 -0.04 4 6 -0.03 -0.10 0.00 -0.08 0.09 -0.04 0.01 0.00 -0.01 5 6 -0.09 -0.00 -0.06 0.14 -0.07 0.04 -0.00 -0.00 0.01 6 1 -0.29 0.43 -0.06 0.26 -0.35 0.17 -0.01 0.01 -0.02 7 1 0.01 0.21 0.06 -0.07 -0.07 -0.01 0.04 -0.02 0.01 8 1 0.30 -0.13 0.16 -0.04 -0.09 0.05 0.01 0.01 -0.01 9 1 -0.08 -0.03 0.01 -0.24 0.11 -0.08 0.09 0.05 0.04 10 1 0.23 -0.19 0.13 -0.16 0.11 -0.06 -0.05 -0.00 -0.01 11 1 0.14 0.09 0.09 -0.18 0.05 -0.01 0.08 -0.47 0.54 12 1 -0.26 -0.01 -0.06 -0.35 -0.03 -0.03 0.07 -0.43 0.50 13 1 0.21 0.20 0.14 0.30 0.24 0.17 -0.06 -0.03 0.02 14 1 -0.32 -0.05 0.01 -0.24 -0.04 0.02 -0.05 -0.02 0.02 15 1 0.14 0.20 0.10 0.26 0.27 0.12 0.12 0.07 0.05 13 14 15 A A A Frequencies -- 1028.7025 1070.8985 1079.0403 Red. masses -- 1.6973 1.5391 2.1780 Frc consts -- 1.0582 1.0400 1.4941 IR Inten -- 5.9792 0.7059 1.6215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 -0.03 0.10 -0.11 0.08 0.09 0.06 2 6 -0.01 0.03 0.03 0.03 -0.10 0.11 -0.13 -0.10 -0.04 3 6 -0.04 -0.04 0.00 -0.00 0.03 -0.03 -0.11 -0.00 -0.06 4 6 0.15 -0.10 -0.00 -0.00 -0.00 -0.00 0.10 -0.05 0.12 5 6 -0.06 0.13 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.08 6 1 0.07 -0.13 -0.08 0.00 -0.00 -0.00 0.06 -0.11 0.18 7 1 -0.07 -0.07 -0.08 0.00 -0.00 0.00 -0.34 0.26 -0.10 8 1 -0.35 0.26 -0.20 -0.00 0.00 -0.00 -0.08 -0.06 0.09 9 1 0.37 0.03 0.14 0.00 0.00 0.00 -0.11 -0.23 -0.03 10 1 -0.11 -0.16 0.05 -0.01 -0.00 -0.00 0.50 0.07 0.01 11 1 -0.45 0.00 -0.01 0.02 -0.06 0.07 0.15 -0.12 0.04 12 1 -0.29 0.06 0.02 -0.06 0.20 -0.23 0.01 -0.07 -0.11 13 1 0.12 0.13 0.12 -0.52 -0.29 0.12 0.05 -0.03 -0.10 14 1 -0.29 -0.08 0.01 0.05 -0.21 0.23 0.46 0.15 -0.00 15 1 0.09 0.16 0.07 0.59 0.06 0.14 0.02 -0.09 -0.04 16 17 18 A A A Frequencies -- 1100.8018 1179.4879 1277.9855 Red. masses -- 1.8795 2.0297 1.2182 Frc consts -- 1.3418 1.6637 1.1723 IR Inten -- 2.2613 0.1855 0.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.02 -0.01 -0.08 -0.07 0.01 -0.03 -0.02 2 6 -0.10 -0.05 -0.03 0.07 0.09 0.07 -0.01 0.01 0.01 3 6 -0.06 -0.10 0.05 -0.10 -0.11 -0.07 -0.06 0.01 0.00 4 6 0.08 0.13 -0.08 0.03 0.12 0.11 0.01 -0.02 -0.07 5 6 -0.07 -0.08 0.04 -0.01 -0.04 -0.07 -0.02 0.03 0.09 6 1 -0.24 0.34 -0.23 -0.11 0.14 0.09 0.06 -0.08 -0.14 7 1 0.39 -0.13 0.14 -0.02 0.20 0.04 0.14 -0.24 0.02 8 1 0.25 0.04 -0.06 0.24 -0.18 0.14 -0.12 0.20 -0.14 9 1 0.47 0.19 0.10 0.03 -0.18 -0.02 -0.39 0.19 -0.11 10 1 0.16 -0.00 0.09 0.45 0.27 -0.04 0.54 -0.21 0.22 11 1 -0.12 0.05 -0.13 -0.22 -0.12 -0.04 0.20 -0.00 -0.01 12 1 -0.10 -0.09 0.01 0.25 0.11 0.03 0.38 0.03 -0.07 13 1 -0.01 -0.03 -0.03 0.05 0.07 0.14 0.03 0.04 0.05 14 1 0.27 0.07 0.03 -0.44 -0.14 -0.01 -0.09 -0.04 -0.01 15 1 0.10 -0.02 0.00 0.03 0.16 0.05 0.02 0.06 0.02 19 20 21 A A A Frequencies -- 1322.9228 1339.0710 1369.5293 Red. masses -- 1.2410 1.2933 1.4003 Frc consts -- 1.2796 1.3663 1.5474 IR Inten -- 6.6964 1.4748 0.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.03 0.03 2 6 -0.05 0.04 0.05 -0.01 -0.07 -0.06 0.07 -0.01 -0.03 3 6 -0.03 -0.03 0.02 -0.02 0.08 0.09 0.06 -0.02 -0.01 4 6 -0.08 -0.02 -0.04 -0.04 -0.00 -0.01 -0.14 0.03 -0.02 5 6 0.03 0.03 -0.02 0.03 0.00 -0.02 0.04 0.03 0.02 6 1 0.08 -0.10 0.06 0.02 -0.00 0.05 0.08 -0.06 0.02 7 1 -0.11 0.01 -0.07 -0.08 0.05 -0.03 -0.07 -0.08 -0.05 8 1 -0.05 -0.05 0.06 -0.05 -0.04 0.03 -0.13 0.00 0.02 9 1 0.60 -0.11 0.17 0.34 -0.06 0.11 0.26 -0.14 0.05 10 1 0.05 -0.08 0.05 -0.03 0.00 -0.00 0.63 -0.13 0.22 11 1 0.67 0.06 -0.15 -0.44 0.06 0.16 -0.36 -0.05 0.07 12 1 0.10 0.04 0.04 0.74 -0.02 -0.19 -0.40 -0.07 0.08 13 1 0.03 0.05 0.09 0.05 0.04 -0.01 -0.08 -0.10 -0.10 14 1 -0.04 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.03 15 1 0.03 0.10 0.04 0.07 0.01 0.02 -0.06 -0.13 -0.06 22 23 24 A A A Frequencies -- 1409.9205 1415.4993 1479.8439 Red. masses -- 1.2177 1.2579 1.0443 Frc consts -- 1.4262 1.4850 1.3474 IR Inten -- 1.8404 2.9257 7.7135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.13 -0.05 -0.01 -0.01 0.03 -0.04 2 6 -0.01 0.00 0.01 0.02 0.02 0.01 -0.00 0.01 -0.01 3 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 4 6 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 5 6 0.09 -0.09 0.05 0.02 -0.01 0.01 -0.00 -0.00 -0.00 6 1 -0.19 0.51 -0.18 -0.03 0.08 -0.03 0.01 -0.02 0.00 7 1 -0.47 0.30 0.02 -0.08 0.04 0.00 0.01 0.03 0.01 8 1 -0.39 0.21 -0.35 -0.07 0.03 -0.06 0.02 0.02 -0.02 9 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.06 -0.03 10 1 -0.01 -0.01 0.01 0.06 -0.00 0.02 -0.02 -0.04 0.05 11 1 0.05 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.01 12 1 0.02 0.00 0.01 -0.09 0.01 0.03 0.01 -0.03 0.03 13 1 -0.07 -0.06 0.03 0.40 0.41 -0.07 0.15 0.34 0.32 14 1 -0.08 -0.01 0.01 0.52 0.05 -0.09 0.13 -0.46 0.52 15 1 -0.08 0.01 -0.04 0.49 0.09 0.28 -0.13 -0.40 -0.25 25 26 27 A A A Frequencies -- 1483.7627 1493.3036 1497.7122 Red. masses -- 1.0681 1.0520 1.0400 Frc consts -- 1.3855 1.3822 1.3745 IR Inten -- 2.2012 11.7334 6.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.01 -0.04 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.00 -0.00 0.00 4 6 -0.02 -0.07 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 5 6 0.02 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.05 6 1 -0.06 0.15 -0.05 -0.02 0.05 0.04 -0.15 0.20 0.65 7 1 -0.07 -0.24 -0.12 0.03 -0.07 -0.02 0.46 0.03 0.12 8 1 -0.14 -0.15 0.17 -0.07 -0.05 0.06 -0.51 -0.07 -0.01 9 1 0.01 0.57 0.28 -0.02 -0.01 -0.01 -0.03 0.01 -0.03 10 1 0.22 0.37 -0.47 0.04 -0.01 0.01 0.01 -0.05 0.03 11 1 0.00 0.01 -0.02 -0.10 -0.02 0.02 0.04 0.00 -0.01 12 1 -0.03 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 13 1 0.02 0.03 0.01 -0.24 0.03 0.57 0.02 -0.00 -0.05 14 1 0.00 -0.05 0.06 0.43 0.03 -0.07 -0.04 -0.00 0.01 15 1 -0.01 -0.07 -0.03 -0.38 0.49 0.04 0.03 -0.04 -0.00 28 29 30 A A A Frequencies -- 1505.8464 1728.4154 2997.4127 Red. masses -- 1.0696 5.6845 1.0661 Frc consts -- 1.4290 10.0055 5.6435 IR Inten -- 6.7509 0.5472 30.4958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.06 -0.00 0.01 0.00 0.00 -0.00 2 6 0.01 -0.00 -0.00 0.42 -0.07 -0.17 -0.00 -0.00 -0.00 3 6 0.01 0.00 0.00 -0.41 0.07 0.18 0.00 0.00 0.00 4 6 -0.04 -0.04 0.00 0.06 0.00 -0.02 0.02 0.05 -0.05 5 6 -0.03 -0.04 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 6 1 0.10 -0.30 0.17 -0.00 0.03 -0.00 0.05 0.03 0.01 7 1 0.16 0.52 0.27 -0.03 0.01 -0.01 0.02 0.03 -0.07 8 1 0.21 0.34 -0.40 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 9 1 0.06 0.23 0.15 0.13 0.03 0.03 -0.29 -0.34 0.82 10 1 0.16 0.14 -0.19 -0.17 -0.02 -0.01 0.02 -0.25 -0.23 11 1 -0.01 0.01 -0.00 0.41 0.18 0.05 0.00 -0.02 -0.01 12 1 -0.03 -0.00 -0.00 -0.43 -0.18 -0.04 0.00 0.01 0.01 13 1 -0.03 -0.00 0.06 -0.15 -0.07 0.08 -0.00 0.00 -0.00 14 1 0.05 0.01 -0.01 0.17 0.03 -0.02 -0.00 -0.01 -0.01 15 1 -0.05 0.05 0.00 -0.18 0.03 -0.03 -0.00 -0.00 0.01 31 32 33 A A A Frequencies -- 3009.5587 3020.8147 3040.9055 Red. masses -- 1.0368 1.0345 1.0942 Frc consts -- 5.5328 5.5622 5.9614 IR Inten -- 38.3705 33.6461 9.0857 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.07 5 6 0.00 -0.00 0.00 -0.03 0.03 -0.01 0.00 0.01 0.02 6 1 -0.02 -0.01 -0.00 0.50 0.25 0.04 -0.09 -0.04 0.00 7 1 0.00 0.01 -0.02 -0.15 -0.19 0.48 0.05 0.07 -0.16 8 1 -0.00 0.02 0.01 0.04 -0.47 -0.40 0.01 -0.15 -0.13 9 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.09 -0.12 0.25 10 1 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.05 0.69 0.58 11 1 0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 -0.10 -0.08 12 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 13 1 -0.41 0.45 -0.21 -0.01 0.02 -0.01 -0.00 0.00 -0.00 14 1 0.02 -0.32 -0.28 0.00 -0.01 -0.01 0.00 0.01 0.01 15 1 -0.21 -0.23 0.55 -0.01 -0.01 0.02 -0.01 -0.01 0.02 34 35 36 A A A Frequencies -- 3048.8620 3080.8458 3084.2303 Red. masses -- 1.0994 1.1010 1.0973 Frc consts -- 6.0210 6.1574 6.1500 IR Inten -- 20.3254 35.7639 6.4753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.07 0.00 -0.01 -0.01 0.02 -0.06 -0.06 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 3 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.05 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.55 0.26 0.03 -0.06 -0.03 -0.00 7 1 -0.00 -0.00 0.00 -0.06 -0.08 0.16 0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 -0.06 0.54 0.45 0.01 -0.05 -0.04 9 1 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.00 0.00 -0.00 10 1 0.00 -0.01 -0.01 -0.01 0.17 0.14 0.00 -0.04 -0.03 11 1 -0.00 0.00 0.00 -0.01 -0.12 -0.10 -0.00 0.01 0.01 12 1 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.02 -0.27 -0.24 13 1 0.47 -0.48 0.21 -0.02 0.02 -0.01 -0.17 0.17 -0.10 14 1 -0.00 0.01 -0.02 -0.00 0.06 0.06 -0.02 0.63 0.56 15 1 -0.25 -0.24 0.61 -0.01 -0.01 0.02 -0.09 -0.11 0.23 37 38 39 A A A Frequencies -- 3086.9098 3096.4915 3110.9763 Red. masses -- 1.1023 1.0901 1.0885 Frc consts -- 6.1889 6.1582 6.2069 IR Inten -- 36.1698 15.1475 58.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 2 6 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.06 -0.05 3 6 0.00 0.01 0.01 0.00 -0.06 -0.05 -0.00 -0.02 -0.02 4 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 5 6 0.06 0.03 -0.06 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 1 -0.48 -0.23 -0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 7 1 -0.20 -0.28 0.71 -0.03 -0.04 0.09 -0.00 -0.01 0.01 8 1 -0.00 0.16 0.11 -0.01 0.10 0.08 -0.00 0.03 0.02 9 1 -0.04 -0.05 0.11 -0.03 -0.03 0.07 -0.01 -0.01 0.02 10 1 -0.01 0.06 0.05 -0.01 0.10 0.09 -0.00 0.06 0.05 11 1 -0.01 -0.10 -0.09 0.05 0.69 0.59 0.02 0.24 0.21 12 1 0.00 0.02 0.02 -0.02 -0.23 -0.20 0.05 0.66 0.57 13 1 0.00 -0.00 0.00 0.03 -0.03 0.02 -0.07 0.07 -0.04 14 1 -0.00 -0.01 -0.01 0.00 -0.07 -0.06 -0.00 0.23 0.20 15 1 -0.00 -0.00 0.00 0.02 0.02 -0.04 -0.04 -0.05 0.09 ------------------- - Thermochemistry - ------------------- Temperature 358.000 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 6 and mass 12.00000 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 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 103.936973 866.873999 891.302947 X 0.999998 0.001442 0.001274 Y -0.001610 0.989577 0.143993 Z -0.001053 -0.143995 0.989578 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.83333 0.09992 0.09718 Rotational constants (GHZ): 17.36380 2.08190 2.02483 Zero-point vibrational energy 356884.0 (Joules/Mol) 85.29732 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.36 250.83 299.06 306.43 437.30 (Kelvin) 590.02 704.06 1103.43 1173.88 1272.89 1364.99 1433.54 1480.07 1540.78 1552.50 1583.81 1697.02 1838.74 1903.39 1926.62 1970.45 2028.56 2036.59 2129.17 2134.80 2148.53 2154.87 2166.58 2486.80 4312.61 4330.08 4346.28 4375.18 4386.63 4432.65 4437.52 4441.37 4455.16 4476.00 Zero-point correction= 0.135930 (Hartree/Particle) Thermal correction to Energy= 0.145058 Thermal correction to Enthalpy= 0.146192 Thermal correction to Gibbs Free Energy= 0.098363 Sum of electronic and zero-point Energies= -196.467659 Sum of electronic and thermal Energies= -196.458531 Sum of electronic and thermal Enthalpies= -196.457397 Sum of electronic and thermal Free Energies= -196.505226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.025 27.228 83.836 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 39.567 Rotational 1.067 2.981 26.433 Vibrational 88.891 21.266 17.836 Vibration 1 0.720 1.963 3.903 Vibration 2 0.740 1.908 2.734 Vibration 3 0.752 1.876 2.401 Vibration 4 0.754 1.870 2.356 Vibration 5 0.798 1.758 1.709 Vibration 6 0.866 1.592 1.205 Vibration 7 0.927 1.454 0.935 Q Log10(Q) Ln(Q) Total Bot 0.208944D-37 -37.679970 -86.761337 Total V=0 0.245936D+15 14.390822 33.136092 Vib (Bot) 0.429721D-50 -50.366813 -115.973873 Vib (Bot) 1 0.259043D+01 0.413372 0.951825 Vib (Bot) 2 0.139847D+01 0.145654 0.335381 Vib (Bot) 3 0.116298D+01 0.065574 0.150989 Vib (Bot) 4 0.113339D+01 0.054381 0.125218 Vib (Bot) 5 0.769900D+00 -0.113566 -0.261495 Vib (Bot) 6 0.543160D+00 -0.265073 -0.610352 Vib (Bot) 7 0.434918D+00 -0.361592 -0.832597 Vib (V=0) 0.505800D+02 1.703979 3.923557 Vib (V=0) 1 0.313825D+01 0.496687 1.143664 Vib (V=0) 2 0.198517D+01 0.297798 0.685704 Vib (V=0) 3 0.176591D+01 0.246969 0.568667 Vib (V=0) 4 0.173878D+01 0.240245 0.553186 Vib (V=0) 5 0.141801D+01 0.151680 0.349256 Vib (V=0) 6 0.123826D+01 0.092811 0.213704 Vib (V=0) 7 0.116269D+01 0.065463 0.150734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364292D+08 7.561449 17.410880 Rotational 0.133473D+06 5.125394 11.801655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004284 -0.000000169 0.000001474 2 6 0.000001861 0.000000003 0.000006973 3 6 0.000007734 0.000002283 -0.000013368 4 6 -0.000003624 -0.000000971 0.000010596 5 6 0.000000281 0.000000094 -0.000000887 6 1 -0.000000540 -0.000000283 -0.000000421 7 1 -0.000000005 0.000000080 -0.000000116 8 1 0.000000304 -0.000000482 0.000000320 9 1 0.000000210 -0.000001773 -0.000002438 10 1 0.000000497 0.000000695 -0.000000074 11 1 -0.000003366 -0.000000677 -0.000000234 12 1 -0.000000755 0.000000605 -0.000001555 13 1 0.000001032 0.000001140 0.000000097 14 1 0.000000639 0.000000948 0.000000229 15 1 0.000000017 -0.000001493 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013368 RMS 0.000003252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007624 RMS 0.000001745 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 --- 0.00228 0.00237 0.00253 0.01664 0.02093 Eigenvalues --- 0.03050 0.04015 0.04329 0.04550 0.04582 Eigenvalues --- 0.05679 0.05792 0.07774 0.10506 0.11314 Eigenvalues --- 0.11976 0.12097 0.12471 0.13388 0.14085 Eigenvalues --- 0.14404 0.15572 0.16790 0.18164 0.19910 Eigenvalues --- 0.27934 0.30239 0.31076 0.32203 0.32399 Eigenvalues --- 0.32958 0.33104 0.33163 0.33453 0.34036 Eigenvalues --- 0.34174 0.34211 0.34471 0.61470 Angle between quadratic step and forces= 75.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010697 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83319 -0.00000 0.00000 0.00000 0.00000 2.83319 R2 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R3 2.06339 0.00000 0.00000 0.00000 0.00000 2.06340 R4 2.06912 0.00000 0.00000 0.00000 0.00000 2.06913 R5 2.51279 -0.00000 0.00000 -0.00000 -0.00000 2.51279 R6 2.05851 -0.00000 0.00000 -0.00000 -0.00000 2.05851 R7 2.83733 0.00001 0.00000 0.00003 0.00003 2.83736 R8 2.06033 -0.00000 0.00000 -0.00001 -0.00001 2.06032 R9 2.90155 -0.00000 0.00000 -0.00000 -0.00000 2.90155 R10 2.07305 -0.00000 0.00000 -0.00001 -0.00001 2.07304 R11 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 R12 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R13 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R14 2.06614 0.00000 0.00000 -0.00000 -0.00000 2.06614 A1 1.94088 0.00000 0.00000 0.00000 0.00000 1.94088 A2 1.94596 -0.00000 0.00000 -0.00001 -0.00001 1.94594 A3 1.94097 0.00000 0.00000 0.00001 0.00001 1.94098 A4 1.88579 -0.00000 0.00000 -0.00001 -0.00001 1.88577 A5 1.86075 0.00000 0.00000 0.00002 0.00002 1.86077 A6 1.88613 0.00000 0.00000 -0.00000 -0.00000 1.88613 A7 2.18849 -0.00000 0.00000 -0.00000 -0.00000 2.18849 A8 2.02650 -0.00000 0.00000 -0.00001 -0.00001 2.02649 A9 2.06819 0.00000 0.00000 0.00002 0.00002 2.06821 A10 2.19023 -0.00001 0.00000 -0.00005 -0.00005 2.19019 A11 2.07029 0.00000 0.00000 0.00001 0.00001 2.07030 A12 2.02261 0.00001 0.00000 0.00004 0.00004 2.02265 A13 1.97210 0.00000 0.00000 0.00001 0.00001 1.97211 A14 1.90620 -0.00000 0.00000 -0.00001 -0.00001 1.90618 A15 1.91120 -0.00000 0.00000 -0.00001 -0.00001 1.91119 A16 1.89598 0.00000 0.00000 0.00000 0.00000 1.89599 A17 1.91693 -0.00000 0.00000 0.00001 0.00001 1.91693 A18 1.85784 0.00000 0.00000 0.00001 0.00001 1.85785 A19 1.93889 -0.00000 0.00000 -0.00001 -0.00001 1.93888 A20 1.93656 -0.00000 0.00000 -0.00000 -0.00000 1.93656 A21 1.93953 0.00000 0.00000 0.00001 0.00001 1.93954 A22 1.88741 0.00000 0.00000 -0.00000 -0.00000 1.88741 A23 1.88008 0.00000 0.00000 -0.00000 -0.00000 1.88008 A24 1.87894 -0.00000 0.00000 0.00000 0.00000 1.87894 D1 -2.10055 0.00000 0.00000 -0.00011 -0.00011 -2.10066 D2 1.03801 0.00000 0.00000 -0.00011 -0.00011 1.03791 D3 0.00534 -0.00000 0.00000 -0.00013 -0.00013 0.00521 D4 -3.13928 -0.00000 0.00000 -0.00013 -0.00013 -3.13941 D5 2.11174 -0.00000 0.00000 -0.00014 -0.00014 2.11160 D6 -1.03288 -0.00000 0.00000 -0.00014 -0.00014 -1.03301 D7 -3.13668 0.00000 0.00000 0.00002 0.00002 -3.13666 D8 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D9 0.00801 0.00000 0.00000 0.00002 0.00002 0.00802 D10 3.13851 -0.00000 0.00000 -0.00001 -0.00001 3.13850 D11 2.09485 -0.00000 0.00000 -0.00012 -0.00012 2.09473 D12 -2.07600 -0.00000 0.00000 -0.00012 -0.00012 -2.07612 D13 -0.04789 -0.00000 0.00000 -0.00012 -0.00012 -0.04802 D14 -1.03592 0.00000 0.00000 -0.00009 -0.00009 -1.03601 D15 1.07641 0.00000 0.00000 -0.00009 -0.00009 1.07632 D16 3.10452 -0.00000 0.00000 -0.00010 -0.00010 3.10442 D17 3.10631 0.00000 0.00000 0.00012 0.00012 3.10643 D18 -1.07664 -0.00000 0.00000 0.00011 0.00011 -1.07653 D19 1.01334 0.00000 0.00000 0.00012 0.00012 1.01346 D20 0.98820 0.00000 0.00000 0.00013 0.00013 0.98833 D21 3.08844 0.00000 0.00000 0.00012 0.00012 3.08856 D22 -1.10477 0.00000 0.00000 0.00013 0.00013 -1.10464 D23 -1.03732 0.00000 0.00000 0.00011 0.00011 -1.03720 D24 1.06292 -0.00000 0.00000 0.00010 0.00010 1.06302 D25 -3.13029 0.00000 0.00000 0.00011 0.00011 -3.13017 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-9.188718D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,13) 1.095 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3297 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5014 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0903 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5354 -DE/DX = 0.0 ! ! R10 R(4,9) 1.097 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.2041 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.4951 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.2095 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.0475 -DE/DX = 0.0 ! ! A5 A(13,1,15) 106.6133 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0674 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3913 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.1099 -DE/DX = 0.0 ! ! A9 A(3,2,12) 118.4986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.4911 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.6191 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.887 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9932 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.2169 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5037 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.6319 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.8319 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.4466 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.09 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.9567 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.127 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.1406 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7208 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.6553 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -120.3527 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 59.4738 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 0.3061 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -179.8673 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 120.994 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -59.1795 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7186 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.3538 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.4587 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 179.8234 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 120.0261 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -118.9463 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) -2.7442 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -59.3541 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) 61.6735 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 177.8756 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 177.9787 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -61.6867 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 58.0603 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 56.6199 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 176.9545 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -63.2985 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -59.4339 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 60.9007 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -179.3522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197162D-01 0.501135D-01 0.167161D+00 x -0.185281D-01 -0.470938D-01 -0.157088D+00 y 0.664669D-02 0.168942D-01 0.563530D-01 z -0.112199D-02 -0.285181D-02 -0.951261D-02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.646102D+02 0.957425D+01 0.106528D+02 aniso 0.312879D+02 0.463639D+01 0.515868D+01 xx 0.637820D+02 0.945151D+01 0.105162D+02 yx -0.236234D+01 -0.350063D+00 -0.389498D+00 yy 0.526485D+02 0.780170D+01 0.868056D+01 zx 0.125090D+02 0.185365D+01 0.206246D+01 zy -0.325253D+01 -0.481975D+00 -0.536270D+00 zz 0.774002D+02 0.114695D+02 0.127616D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 2.66246731 -0.95512099 -0.16122835 6 4.16035524 -0.75760864 -2.16907384 6 6.82318438 -1.72242704 -2.33902297 6 7.18588060 -3.68325910 -4.44677109 1 9.15484675 -4.29472357 -4.56198457 1 6.01367173 -5.34983095 -4.11452943 1 6.66054373 -2.90436646 -6.28695211 1 8.10473106 -0.13066464 -2.68755877 1 7.38019818 -2.53524899 -0.52140386 1 3.42596288 0.15903897 -3.86182292 1 3.39813633 -1.87653348 1.52615191 1 -0.20611020 1.38893595 1.51988053 1 -0.59185676 0.89078167 -1.76459725 1 -1.32209261 -1.53561009 0.41861758 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197162D-01 0.501135D-01 0.167161D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197162D-01 0.501135D-01 0.167161D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.646102D+02 0.957425D+01 0.106528D+02 aniso 0.312879D+02 0.463639D+01 0.515868D+01 xx 0.738929D+02 0.109498D+02 0.121833D+02 yx -0.664153D+01 -0.984174D+00 -0.109504D+01 yy 0.544175D+02 0.806384D+01 0.897223D+01 zx -0.133544D+02 -0.197892D+01 -0.220184D+01 zy 0.290141D+01 0.429945D+00 0.478378D+00 zz 0.655203D+02 0.970910D+01 0.108028D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\29-May- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H10 trans-2-pentene C1 (85 C)\\0,1\C,0.,0.,0.\C,0.,0.,1 .499261196\C,1.0840023639,0.,2.2693737656\C,1.0866274703,-0.0060046784 ,3.7708074866\C,1.7984352344,-1.2301306163,4.3644480957\H,1.8133012884 ,-1.1852588678,5.4561460904\H,1.2975120802,-2.1548693776,4.0688244587\ 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THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 13 minutes 15.8 seconds. Elapsed time: 0 days 0 hours 13 minutes 18.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed May 29 08:42:33 2024.