Entering Gaussian System, Link 0=g03 Input=..\a0007.gjf Output=..\a0007.log Initial command: l1.exe .\gxx.inp ..\a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------- Isopentane(CH3CH(CH3)CH2CH3) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87196 -0.42948 -0.14347 C -0.33678 -0.43593 -0.19404 C 0.20923 1.00532 -0.23518 C 1.71952 1.11966 -0.47178 H 2.02444 2.16916 -0.55528 H -2.27595 -1.44886 -0.1545 H -2.29865 0.10999 -0.99763 H -2.23144 0.05936 0.77178 H -0.03301 -0.93209 -1.12947 H -0.31531 1.55277 -1.03096 H -0.05473 1.51213 0.70529 H 2.01353 0.61461 -1.40063 H 2.29897 0.67517 0.34492 C 0.23619 -1.24838 0.97715 H -0.17418 -2.26522 0.98668 H 1.32696 -1.33428 0.92623 H -0.01784 -0.77984 1.9375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 estimate D2E/DX2 ! ! R2 R(1,6) 1.0966 estimate D2E/DX2 ! ! R3 R(1,7) 1.0967 estimate D2E/DX2 ! ! R4 R(1,8) 1.0981 estimate D2E/DX2 ! ! R5 R(2,3) 1.5418 estimate D2E/DX2 ! ! R6 R(2,9) 1.1016 estimate D2E/DX2 ! ! R7 R(2,14) 1.5363 estimate D2E/DX2 ! ! R8 R(3,4) 1.533 estimate D2E/DX2 ! ! R9 R(3,10) 1.0991 estimate D2E/DX2 ! ! R10 R(3,11) 1.1005 estimate D2E/DX2 ! ! R11 R(4,5) 1.0961 estimate D2E/DX2 ! ! R12 R(4,12) 1.0974 estimate D2E/DX2 ! ! R13 R(4,13) 1.0956 estimate D2E/DX2 ! ! R14 R(14,15) 1.0966 estimate D2E/DX2 ! ! R15 R(14,16) 1.0953 estimate D2E/DX2 ! ! R16 R(14,17) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3441 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.425 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.8843 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.826 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.5538 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.6271 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5429 estimate D2E/DX2 ! ! A8 A(1,2,9) 107.7854 estimate D2E/DX2 ! ! A9 A(1,2,14) 110.4803 estimate D2E/DX2 ! ! A10 A(3,2,9) 107.5013 estimate D2E/DX2 ! ! A11 A(3,2,14) 112.4971 estimate D2E/DX2 ! ! A12 A(9,2,14) 107.838 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0082 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.4158 estimate D2E/DX2 ! ! A15 A(2,3,11) 108.83 estimate D2E/DX2 ! ! A16 A(4,3,10) 108.7401 estimate D2E/DX2 ! ! A17 A(4,3,11) 109.5036 estimate D2E/DX2 ! ! A18 A(10,3,11) 105.9556 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.9309 estimate D2E/DX2 ! ! A20 A(3,4,12) 111.1163 estimate D2E/DX2 ! ! A21 A(3,4,13) 112.071 estimate D2E/DX2 ! ! A22 A(5,4,12) 107.5569 estimate D2E/DX2 ! ! A23 A(5,4,13) 107.3446 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.6098 estimate D2E/DX2 ! ! A25 A(2,14,15) 110.9436 estimate D2E/DX2 ! ! A26 A(2,14,16) 112.1756 estimate D2E/DX2 ! ! A27 A(2,14,17) 110.7761 estimate D2E/DX2 ! ! A28 A(15,14,16) 107.4794 estimate D2E/DX2 ! ! A29 A(15,14,17) 107.5433 estimate D2E/DX2 ! ! A30 A(16,14,17) 107.7241 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 177.717 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 60.4925 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -57.1024 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 57.2923 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -59.9322 estimate D2E/DX2 ! ! D6 D(7,1,2,14) -177.5271 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -62.5684 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -179.7929 estimate D2E/DX2 ! ! D9 D(8,1,2,14) 62.6121 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -172.3562 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -50.4205 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 64.3925 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -54.9567 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 66.979 estimate D2E/DX2 ! ! D15 D(9,2,3,11) -178.208 estimate D2E/DX2 ! ! D16 D(14,2,3,4) 63.6141 estimate D2E/DX2 ! ! D17 D(14,2,3,10) -174.4502 estimate D2E/DX2 ! ! D18 D(14,2,3,11) -59.6372 estimate D2E/DX2 ! ! D19 D(1,2,14,15) 55.5046 estimate D2E/DX2 ! ! D20 D(1,2,14,16) 175.7232 estimate D2E/DX2 ! ! D21 D(1,2,14,17) -63.8623 estimate D2E/DX2 ! ! D22 D(3,2,14,15) 179.569 estimate D2E/DX2 ! ! D23 D(3,2,14,16) -60.2124 estimate D2E/DX2 ! ! D24 D(3,2,14,17) 60.2021 estimate D2E/DX2 ! ! D25 D(9,2,14,15) -62.058 estimate D2E/DX2 ! ! D26 D(9,2,14,16) 58.1606 estimate D2E/DX2 ! ! D27 D(9,2,14,17) 178.5751 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 176.2251 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 56.6263 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -63.8078 estimate D2E/DX2 ! ! D31 D(10,3,4,5) 54.4648 estimate D2E/DX2 ! ! D32 D(10,3,4,12) -65.134 estimate D2E/DX2 ! ! D33 D(10,3,4,13) 174.432 estimate D2E/DX2 ! ! D34 D(11,3,4,5) -60.8831 estimate D2E/DX2 ! ! D35 D(11,3,4,12) 179.5181 estimate D2E/DX2 ! ! D36 D(11,3,4,13) 59.084 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871965 -0.429478 -0.143474 2 6 0 -0.336781 -0.435925 -0.194039 3 6 0 0.209232 1.005320 -0.235183 4 6 0 1.719520 1.119655 -0.471779 5 1 0 2.024437 2.169158 -0.555279 6 1 0 -2.275947 -1.448864 -0.154499 7 1 0 -2.298646 0.109993 -0.997634 8 1 0 -2.231443 0.059358 0.771781 9 1 0 -0.033008 -0.932092 -1.129469 10 1 0 -0.315308 1.552769 -1.030961 11 1 0 -0.054730 1.512126 0.705289 12 1 0 2.013534 0.614607 -1.400632 13 1 0 2.298971 0.675169 0.344918 14 6 0 0.236194 -1.248385 0.977154 15 1 0 -0.174184 -2.265225 0.986681 16 1 0 1.326963 -1.334283 0.926232 17 1 0 -0.017841 -0.779841 1.937496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536030 0.000000 3 C 2.529513 1.541756 0.000000 4 C 3.925093 2.593326 1.532977 0.000000 5 H 4.701536 3.534445 2.179897 1.096086 0.000000 6 H 1.096573 2.188144 3.493658 4.760432 5.634183 7 H 1.096666 2.189226 2.769909 4.176314 4.808834 8 H 1.098123 2.183542 2.804588 4.275602 4.932024 9 H 2.146292 1.101585 2.147555 2.777332 3.765704 10 H 2.672100 2.157731 1.099139 2.154250 2.465890 11 H 2.791517 2.164081 1.100461 2.165060 2.518662 12 H 4.215170 2.843143 2.183217 1.097399 1.769568 13 H 4.342289 2.910703 2.193747 1.095594 1.765709 14 C 2.524034 1.536256 2.559233 3.147583 4.150394 15 H 2.744026 2.183317 3.512324 4.143746 5.184142 16 H 3.492289 2.197748 2.841118 2.851377 3.867228 17 H 2.809086 2.182532 2.821152 3.525779 4.368229 6 7 8 9 10 6 H 0.000000 7 H 1.772408 0.000000 8 H 1.770511 1.771414 0.000000 9 H 2.499679 2.497286 3.070967 0.000000 10 H 3.690812 2.452824 3.025183 2.502784 0.000000 11 H 3.800066 3.146599 2.617831 3.056307 1.756166 12 H 4.920407 4.360268 4.800782 2.579562 2.537776 13 H 5.068610 4.822857 4.591958 3.192997 3.081830 14 C 2.762550 3.488609 2.800285 2.147178 3.490436 15 H 2.527082 3.753999 3.111620 2.505048 4.320633 16 H 3.763252 4.351119 3.824702 2.497436 3.855221 17 H 3.150092 3.822155 2.638784 3.070780 3.786991 11 12 13 14 15 11 H 0.000000 12 H 3.085151 0.000000 13 H 2.523939 1.769770 0.000000 14 C 2.789080 3.504789 2.890472 0.000000 15 H 3.789701 4.333452 3.895416 1.096570 0.000000 16 H 3.171740 3.111888 2.306647 1.095331 1.767413 17 H 2.602462 4.148984 3.165592 1.098327 1.770553 16 17 16 H 0.000000 17 H 1.771598 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 1.741044 -0.823360 -0.011469 2 6 0 0.482136 -0.002794 -0.329606 3 6 0 -0.765149 -0.662899 0.291323 4 6 0 -2.102093 -0.032140 -0.114564 5 1 0 -2.943810 -0.591771 0.309380 6 1 0 2.630913 -0.387268 -0.480969 7 1 0 1.646188 -1.856523 -0.366789 8 1 0 1.921689 -0.859283 1.071098 9 1 0 0.347578 -0.003257 -1.422942 10 1 0 -0.774499 -1.724385 0.006251 11 1 0 -0.668108 -0.644863 1.387349 12 1 0 -2.222661 -0.028731 -1.205315 13 1 0 -2.190760 1.003424 0.231948 14 6 0 0.662160 1.454579 0.121767 15 1 0 1.559362 1.896273 -0.328121 16 1 0 -0.190059 2.082684 -0.159225 17 1 0 0.775577 1.513390 1.212638 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2556182 3.3221618 2.5397014 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.290096510091 -1.555924530533 -0.021673697584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.290096510091 -1.555924530533 -0.021673697584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.290096510091 -1.555924530533 -0.021673697584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.290096510091 -1.555924530533 -0.021673697584 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.911104753688 -0.005280752843 -0.622866003695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.911104753688 -0.005280752843 -0.622866003695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.911104753688 -0.005280752843 -0.622866003695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.911104753688 -0.005280752843 -0.622866003695 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.445921895908 -1.252698082029 0.550520367138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.445921895908 -1.252698082029 0.550520367138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.445921895908 -1.252698082029 0.550520367138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.445921895908 -1.252698082029 0.550520367138 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.972379161373 -0.060736361375 -0.216495294468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.972379161373 -0.060736361375 -0.216495294468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.972379161373 -0.060736361375 -0.216495294468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.972379161373 -0.060736361375 -0.216495294468 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.562995390568 -1.118285558969 0.584642839583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.562995390568 -1.118285558969 0.584642839583 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.971705431170 -0.731830859515 -0.908899074694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.971705431170 -0.731830859515 -0.908899074694 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.110844594841 -3.508319686712 -0.693131395401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.110844594841 -3.508319686712 -0.693131395401 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.631465600957 -1.623808661622 2.024081821867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.631465600957 -1.623808661622 2.024081821867 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.656827899802 -0.006155674739 -2.688970726205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.656827899802 -0.006155674739 -2.688970726205 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -1.463590496766 -3.258615450459 0.011811976480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -1.463590496766 -3.258615450459 0.011811976480 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -1.262540947570 -1.218615196738 2.621709012674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -1.262540947570 -1.218615196738 2.621709012674 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -4.200220639180 -0.054293732818 -2.277714958243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -4.200220639180 -0.054293732818 -2.277714958243 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -4.139935766659 1.896196457616 0.438317892172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -4.139935766659 1.896196457616 0.438317892172 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 35 S 6 bf 79 - 79 1.251300372867 2.748755702066 0.230106251180 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 36 SP 3 bf 80 - 83 1.251300372867 2.748755702066 0.230106251180 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 37 SP 1 bf 84 - 87 1.251300372867 2.748755702066 0.230106251180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 38 D 1 bf 88 - 93 1.251300372867 2.748755702066 0.230106251180 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 2.946766628697 3.583436042072 -0.620059757029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 2.946766628697 3.583436042072 -0.620059757029 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -0.359159401256 3.935703000971 -0.300891792409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -0.359159401256 3.935703000971 -0.300891792409 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 1.465629010340 2.859893469205 2.291554425780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 1.465629010340 2.859893469205 2.291554425780 0.1612777588D+00 0.1000000000D+01 There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -197.771116118 A.U. after 12 cycles Convg = 0.4462D-08 -V/T = 2.0105 S**2 = 0.0000 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18293 -10.17482 -10.16988 -10.16816 -10.16804 Alpha occ. eigenvalues -- -0.80188 -0.72623 -0.67622 -0.61945 -0.55033 Alpha occ. eigenvalues -- -0.45916 -0.43780 -0.42337 -0.40512 -0.37933 Alpha occ. eigenvalues -- -0.37564 -0.35469 -0.34420 -0.31671 -0.31473 Alpha occ. eigenvalues -- -0.30890 Alpha virt. eigenvalues -- 0.08640 0.12257 0.13050 0.14217 0.15571 Alpha virt. eigenvalues -- 0.16318 0.17215 0.17877 0.18603 0.19403 Alpha virt. eigenvalues -- 0.21413 0.22523 0.24057 0.25829 0.26262 Alpha virt. eigenvalues -- 0.27700 0.49746 0.50675 0.52235 0.52678 Alpha virt. eigenvalues -- 0.54883 0.60720 0.62309 0.64971 0.66697 Alpha virt. eigenvalues -- 0.72779 0.73218 0.75632 0.80440 0.83613 Alpha virt. eigenvalues -- 0.87156 0.88609 0.89628 0.90753 0.91213 Alpha virt. eigenvalues -- 0.92048 0.92836 0.94500 0.95702 0.97320 Alpha virt. eigenvalues -- 0.98466 0.98964 1.02300 1.04130 1.30187 Alpha virt. eigenvalues -- 1.42156 1.43260 1.45720 1.57801 1.62244 Alpha virt. eigenvalues -- 1.69881 1.73598 1.80334 1.88459 1.90079 Alpha virt. eigenvalues -- 1.92165 1.98110 2.01023 2.01748 2.09077 Alpha virt. eigenvalues -- 2.11660 2.16491 2.24515 2.25752 2.29101 Alpha virt. eigenvalues -- 2.31528 2.35369 2.43098 2.50598 2.52246 Alpha virt. eigenvalues -- 2.65088 2.73686 2.75789 4.12983 4.24504 Alpha virt. eigenvalues -- 4.29156 4.41447 4.58014 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18293 -10.17482 -10.16988 -10.16816 -10.16804 1 1 C 1S 0.00697 -0.00065 -0.00078 0.99206 0.04123 2 2S 0.00009 -0.00021 -0.00024 0.05003 0.00176 3 2PX -0.00001 0.00010 0.00001 -0.00001 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00001 -0.00013 5 2PZ 0.00004 -0.00003 -0.00002 0.00007 -0.00004 6 3S 0.00528 0.00043 0.00131 -0.01716 0.00050 7 3PX -0.00193 -0.00012 -0.00067 0.00088 -0.00006 8 3PY 0.00128 -0.00019 0.00016 -0.00052 0.00070 9 3PZ -0.00041 0.00026 -0.00001 -0.00004 0.00028 10 4XX -0.00036 -0.00003 0.00001 -0.00915 -0.00044 11 4YY -0.00025 -0.00004 -0.00005 -0.00908 -0.00042 12 4ZZ -0.00015 -0.00006 -0.00005 -0.00906 -0.00049 13 4XY 0.00014 0.00001 -0.00004 0.00007 -0.00003 14 4XZ -0.00010 -0.00004 0.00001 -0.00005 0.00001 15 4YZ 0.00007 -0.00004 0.00000 0.00002 0.00003 16 2 C 1S 0.99308 -0.01253 0.00038 -0.00687 -0.00739 17 2S 0.05029 -0.00084 -0.00011 -0.00044 -0.00043 18 2PX 0.00006 0.00003 0.00016 -0.00010 0.00001 19 2PY 0.00002 0.00005 -0.00007 0.00007 -0.00010 20 2PZ 0.00009 -0.00003 0.00002 -0.00001 -0.00003 21 3S -0.02290 0.00446 0.00000 0.00327 0.00306 22 3PX -0.00012 -0.00194 -0.00086 0.00169 0.00023 23 3PY -0.00002 -0.00128 0.00068 -0.00140 0.00208 24 3PZ -0.00139 0.00052 -0.00019 -0.00009 0.00010 25 4XX -0.00869 -0.00014 -0.00007 -0.00020 -0.00011 26 4YY -0.00868 -0.00011 -0.00007 -0.00014 -0.00028 27 4ZZ -0.00853 -0.00004 -0.00006 -0.00002 -0.00003 28 4XY -0.00001 -0.00010 0.00004 0.00010 -0.00002 29 4XZ 0.00004 0.00011 -0.00003 -0.00004 -0.00001 30 4YZ 0.00000 0.00006 -0.00001 0.00004 -0.00008 31 3 C 1S 0.01232 0.99276 -0.02134 0.00045 0.00066 32 2S 0.00032 0.05013 -0.00128 -0.00014 -0.00029 33 2PX 0.00001 -0.00004 0.00016 -0.00014 -0.00005 34 2PY -0.00001 0.00005 -0.00011 0.00006 -0.00017 35 2PZ 0.00004 0.00001 0.00006 -0.00004 -0.00002 36 3S 0.00521 -0.01978 0.00449 0.00012 0.00127 37 3PX 0.00218 -0.00003 -0.00215 0.00106 0.00025 38 3PY 0.00109 -0.00097 0.00090 -0.00050 0.00081 39 3PZ -0.00083 0.00071 -0.00056 0.00051 0.00013 40 4XX -0.00038 -0.00897 -0.00014 -0.00003 -0.00008 41 4YY -0.00029 -0.00885 0.00001 -0.00005 -0.00008 42 4ZZ -0.00027 -0.00884 0.00006 -0.00007 -0.00013 43 4XY -0.00008 0.00000 0.00009 0.00002 0.00003 44 4XZ 0.00014 0.00003 -0.00006 -0.00002 -0.00002 45 4YZ 0.00008 0.00007 0.00006 0.00000 0.00001 46 4 C 1S -0.00018 0.02111 0.99271 0.00069 0.00054 47 2S -0.00018 0.00078 0.04997 -0.00015 0.00007 48 2PX -0.00013 -0.00005 0.00000 0.00000 -0.00005 49 2PY -0.00001 0.00007 0.00003 -0.00002 -0.00002 50 2PZ 0.00004 -0.00004 -0.00002 0.00001 -0.00004 51 3S 0.00049 0.00466 -0.01739 0.00138 -0.00032 52 3PX 0.00013 0.00199 -0.00100 0.00062 -0.00027 53 3PY 0.00011 -0.00089 0.00027 -0.00012 -0.00002 54 3PZ -0.00025 0.00053 -0.00017 0.00005 0.00004 55 4XX -0.00008 -0.00053 -0.00918 -0.00001 -0.00006 56 4YY -0.00007 -0.00039 -0.00909 -0.00007 0.00002 57 4ZZ -0.00007 -0.00032 -0.00908 -0.00007 -0.00004 58 4XY 0.00002 0.00015 0.00006 -0.00002 -0.00003 59 4XZ -0.00002 -0.00010 -0.00004 0.00001 -0.00001 60 4YZ -0.00006 0.00008 0.00001 0.00000 0.00000 61 5 H 1S -0.00004 -0.00016 -0.00005 -0.00004 0.00000 62 2S 0.00031 -0.00009 0.00261 0.00008 -0.00004 63 6 H 1S -0.00017 -0.00001 -0.00003 -0.00005 -0.00007 64 2S -0.00015 0.00026 0.00011 0.00262 -0.00024 65 7 H 1S -0.00017 0.00000 -0.00006 -0.00004 -0.00001 66 2S -0.00013 -0.00036 -0.00008 0.00265 0.00050 67 8 H 1S -0.00019 -0.00003 -0.00008 0.00000 -0.00010 68 2S -0.00001 -0.00031 -0.00002 0.00286 -0.00022 69 9 H 1S 0.00016 -0.00020 -0.00005 -0.00016 -0.00017 70 2S 0.00294 -0.00010 -0.00026 -0.00007 -0.00001 71 10 H 1S -0.00015 0.00006 -0.00013 -0.00006 0.00000 72 2S -0.00013 0.00281 0.00001 -0.00028 0.00043 73 11 H 1S -0.00021 0.00008 -0.00015 -0.00008 -0.00010 74 2S 0.00001 0.00291 0.00004 -0.00039 -0.00033 75 12 H 1S -0.00003 -0.00020 -0.00002 -0.00006 0.00006 76 2S -0.00036 0.00005 0.00279 -0.00007 -0.00004 77 13 H 1S 0.00001 -0.00019 -0.00004 -0.00005 0.00002 78 2S -0.00027 0.00006 0.00286 -0.00010 -0.00011 79 14 C 1S 0.00689 -0.00087 -0.00049 -0.04141 0.99204 80 2S 0.00006 -0.00036 0.00002 -0.00240 0.04997 81 2PX 0.00000 0.00012 0.00006 -0.00011 0.00001 82 2PY -0.00001 0.00010 0.00002 0.00010 -0.00001 83 2PZ 0.00003 -0.00006 0.00004 -0.00004 0.00004 84 3S 0.00538 0.00118 -0.00033 0.00189 -0.01693 85 3PX -0.00029 -0.00055 0.00008 0.00049 0.00007 86 3PY -0.00236 -0.00041 0.00020 -0.00060 0.00080 87 3PZ -0.00058 0.00036 -0.00001 0.00026 0.00012 88 4XX -0.00019 -0.00009 -0.00002 0.00030 -0.00907 89 4YY -0.00041 -0.00005 0.00000 0.00035 -0.00917 90 4ZZ -0.00017 -0.00011 -0.00003 0.00026 -0.00909 91 4XY -0.00003 0.00003 -0.00005 -0.00002 -0.00003 92 4XZ -0.00001 -0.00004 -0.00001 0.00002 0.00000 93 4YZ -0.00015 0.00001 -0.00001 0.00000 -0.00006 94 15 H 1S -0.00017 -0.00001 0.00002 -0.00008 -0.00004 95 2S -0.00012 0.00045 -0.00002 -0.00041 0.00267 96 16 H 1S -0.00019 -0.00005 0.00000 0.00000 -0.00008 97 2S -0.00006 -0.00039 -0.00010 0.00028 0.00276 98 17 H 1S -0.00021 -0.00010 0.00006 -0.00010 -0.00002 99 2S -0.00002 -0.00039 -0.00004 -0.00049 0.00282 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.80188 -0.72623 -0.67622 -0.61945 -0.55033 1 1 C 1S -0.08029 0.08336 0.12983 -0.07886 0.04271 2 2S 0.15096 -0.15898 -0.25077 0.15353 -0.08609 3 2PX -0.04236 0.00880 -0.00765 0.07099 -0.08879 4 2PY 0.02660 -0.02012 0.02769 -0.01171 0.06690 5 2PZ -0.00610 0.00499 0.00016 0.00674 -0.07227 6 3S 0.11606 -0.14051 -0.23922 0.16440 -0.08820 7 3PX -0.00586 -0.00112 -0.00604 0.02345 -0.02912 8 3PY 0.00387 -0.00388 0.01239 -0.00214 0.02216 9 3PZ -0.00114 0.00082 -0.00104 0.00265 -0.02900 10 4XX 0.00334 0.00024 0.00152 -0.00532 0.00575 11 4YY 0.00054 -0.00080 0.00111 0.00103 0.00027 12 4ZZ -0.00150 0.00026 -0.00125 0.00237 -0.00450 13 4XY -0.00359 0.00085 -0.00370 0.00454 -0.00753 14 4XZ 0.00110 -0.00003 0.00078 -0.00209 0.00462 15 4YZ -0.00071 0.00036 -0.00104 0.00050 -0.00347 16 2 C 1S -0.13408 0.05262 0.00038 0.05520 -0.11445 17 2S 0.25377 -0.10184 -0.00093 -0.11038 0.23690 18 2PX -0.00701 -0.08718 -0.04668 0.10920 -0.00153 19 2PY -0.00391 -0.02764 0.13856 0.04885 0.01590 20 2PZ 0.02275 0.00233 0.00532 -0.00899 -0.14241 21 3S 0.19446 -0.08564 0.00117 -0.10789 0.23679 22 3PX -0.00146 -0.02144 -0.01244 0.02855 -0.00555 23 3PY -0.00162 -0.00783 0.03638 0.01596 0.00669 24 3PZ 0.00292 0.00249 0.00259 -0.00097 -0.05437 25 4XX 0.00010 0.00447 -0.00853 0.00257 -0.00888 26 4YY -0.00108 -0.00270 0.00822 0.00539 -0.01045 27 4ZZ -0.00247 0.00133 0.00037 -0.00224 0.00643 28 4XY 0.00089 0.00557 0.00687 -0.00771 -0.00173 29 4XZ -0.00068 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0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00997 0.01053 0.00294 -0.00064 -0.00064 95 2S 0.01056 0.01031 0.00311 -0.00093 -0.00136 96 16 H 1S 0.02091 0.00421 0.00213 0.00010 -0.00085 97 2S 0.02081 0.00410 0.00225 0.00053 -0.00207 98 17 H 1S 0.00008 0.06207 -0.00084 -0.00095 0.00732 99 2S 0.00016 0.06229 -0.00235 -0.00248 0.00658 91 92 93 94 95 91 4XY 0.00141 92 4XZ 0.00000 0.00050 93 4YZ 0.00000 0.00000 0.00051 94 15 H 1S 0.00189 0.00173 0.00051 0.21213 95 2S 0.00044 0.00037 0.00011 0.11046 0.14856 96 16 H 1S 0.00341 0.00057 0.00039 -0.00043 -0.00642 97 2S 0.00076 0.00012 0.00008 -0.00634 -0.01742 98 17 H 1S 0.00000 0.00018 0.00008 -0.00042 -0.00649 99 2S 0.00000 0.00004 0.00003 -0.00659 -0.01842 96 97 98 99 96 16 H 1S 0.21263 97 2S 0.10883 0.14469 98 17 H 1S -0.00043 -0.00657 0.21149 99 2S -0.00657 -0.01828 0.11075 0.15236 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.67822 3 2PX 0.70058 4 2PY 0.70790 5 2PZ 0.71015 6 3S 0.63646 7 3PX 0.30837 8 3PY 0.33142 9 3PZ 0.34901 10 4XX 0.00071 11 4YY 0.00486 12 4ZZ 0.00668 13 4XY 0.00627 14 4XZ 0.00558 15 4YZ 0.00348 16 2 C 1S 1.99233 17 2S 0.68203 18 2PX 0.68754 19 2PY 0.68331 20 2PZ 0.70530 21 3S 0.56033 22 3PX 0.22334 23 3PY 0.22003 24 3PZ 0.28270 25 4XX -0.00342 26 4YY -0.00309 27 4ZZ 0.00807 28 4XY 0.01055 29 4XZ 0.00547 30 4YZ 0.00483 31 3 C 1S 1.99211 32 2S 0.68078 33 2PX 0.68780 34 2PY 0.70334 35 2PZ 0.70530 36 3S 0.59398 37 3PX 0.23785 38 3PY 0.30186 39 3PZ 0.31131 40 4XX -0.00293 41 4YY 0.00587 42 4ZZ 0.00749 43 4XY 0.00657 44 4XZ 0.00550 45 4YZ 0.00271 46 4 C 1S 1.99188 47 2S 0.67674 48 2PX 0.69890 49 2PY 0.71140 50 2PZ 0.71051 51 3S 0.63523 52 3PX 0.30569 53 3PY 0.34250 54 3PZ 0.34760 55 4XX -0.00009 56 4YY 0.00538 57 4ZZ 0.00698 58 4XY 0.00704 59 4XZ 0.00490 60 4YZ 0.00329 61 5 H 1S 0.52702 62 2S 0.33154 63 6 H 1S 0.52738 64 2S 0.33428 65 7 H 1S 0.52756 66 2S 0.33398 67 8 H 1S 0.52649 68 2S 0.33582 69 9 H 1S 0.53473 70 2S 0.34703 71 10 H 1S 0.53207 72 2S 0.34058 73 11 H 1S 0.53079 74 2S 0.34368 75 12 H 1S 0.52677 76 2S 0.33291 77 13 H 1S 0.52795 78 2S 0.32659 79 14 C 1S 1.99191 80 2S 0.67734 81 2PX 0.71343 82 2PY 0.69851 83 2PZ 0.70803 84 3S 0.63663 85 3PX 0.35108 86 3PY 0.29362 87 3PZ 0.34593 88 4XX 0.00457 89 4YY -0.00223 90 4ZZ 0.00680 91 4XY 0.01036 92 4XZ 0.00370 93 4YZ 0.00419 94 15 H 1S 0.52723 95 2S 0.33376 96 16 H 1S 0.52811 97 2S 0.32830 98 17 H 1S 0.52632 99 2S 0.33683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106963 0.382071 -0.047948 0.004390 -0.000146 0.368403 2 C 0.382071 4.828072 0.397095 -0.039628 0.004082 -0.028695 3 C -0.047948 0.397095 4.982896 0.371962 -0.027282 0.004845 4 C 0.004390 -0.039628 0.371962 5.070736 0.371677 -0.000161 5 H -0.000146 0.004082 -0.027282 0.371677 0.579202 0.000002 6 H 0.368403 -0.028695 0.004845 -0.000161 0.000002 0.582908 7 H 0.369596 -0.029775 -0.004262 0.000012 -0.000004 -0.030383 8 H 0.371833 -0.034181 -0.006019 0.000015 0.000002 -0.032068 9 H -0.045862 0.378407 -0.049185 -0.004973 -0.000024 -0.003449 10 H -0.004726 -0.038033 0.372762 -0.039225 -0.003724 0.000010 11 H -0.004065 -0.038667 0.369170 -0.039369 -0.002348 -0.000094 12 H 0.000062 -0.004738 -0.035846 0.376729 -0.031456 0.000000 13 H 0.000030 -0.005305 -0.033048 0.377678 -0.031409 0.000002 14 C -0.054425 0.382288 -0.049963 -0.003738 0.000092 -0.003734 15 H -0.004433 -0.029789 0.005021 0.000055 0.000001 0.004348 16 H 0.005113 -0.028837 -0.004762 0.002103 -0.000085 -0.000045 17 H -0.005228 -0.035058 -0.005875 -0.000310 -0.000023 -0.000230 7 8 9 10 11 12 1 C 0.369596 0.371833 -0.045862 -0.004726 -0.004065 0.000062 2 C -0.029775 -0.034181 0.378407 -0.038033 -0.038667 -0.004738 3 C -0.004262 -0.006019 -0.049185 0.372762 0.369170 -0.035846 4 C 0.000012 0.000015 -0.004973 -0.039225 -0.039369 0.376729 5 H -0.000004 0.000002 -0.000024 -0.003724 -0.002348 -0.031456 6 H -0.030383 -0.032068 -0.003449 0.000010 -0.000094 0.000000 7 H 0.581256 -0.031680 -0.003349 0.005351 -0.000273 -0.000004 8 H -0.031680 0.584752 0.005890 -0.000302 0.004971 0.000009 9 H -0.003349 0.005890 0.645190 -0.003655 0.006657 0.005827 10 H 0.005351 -0.000302 -0.003655 0.616345 -0.038908 -0.003915 11 H -0.000273 0.004971 0.006657 -0.038908 0.619185 0.005361 12 H -0.000004 0.000009 0.005827 -0.003915 0.005361 0.580798 13 H 0.000001 0.000000 -0.000216 0.005164 -0.004645 -0.032984 14 C 0.005304 -0.005539 -0.048842 0.005731 -0.008185 -0.000578 15 H -0.000018 -0.000231 -0.003228 -0.000177 -0.000037 -0.000026 16 H -0.000185 -0.000039 -0.003397 -0.000034 -0.000074 0.000358 17 H -0.000047 0.004892 0.005965 -0.000014 0.005784 0.000077 13 14 15 16 17 1 C 0.000030 -0.054425 -0.004433 0.005113 -0.005228 2 C -0.005305 0.382288 -0.029789 -0.028837 -0.035058 3 C -0.033048 -0.049963 0.005021 -0.004762 -0.005875 4 C 0.377678 -0.003738 0.000055 0.002103 -0.000310 5 H -0.031409 0.000092 0.000001 -0.000085 -0.000023 6 H 0.000002 -0.003734 0.004348 -0.000045 -0.000230 7 H 0.000001 0.005304 -0.000018 -0.000185 -0.000047 8 H 0.000000 -0.005539 -0.000231 -0.000039 0.004892 9 H -0.000216 -0.048842 -0.003228 -0.003397 0.005965 10 H 0.005164 0.005731 -0.000177 -0.000034 -0.000014 11 H -0.004645 -0.008185 -0.000037 -0.000074 0.005784 12 H -0.032984 -0.000578 -0.000026 0.000358 0.000077 13 H 0.573684 0.002575 -0.000111 0.002848 0.000277 14 C 0.002575 5.110036 0.370549 0.370936 0.371355 15 H -0.000111 0.370549 0.581599 -0.030614 -0.031922 16 H 0.002848 0.370936 -0.030614 0.574975 -0.031852 17 H 0.000277 0.371355 -0.031922 -0.031852 0.585349 Mulliken atomic charges: 1 1 C -0.441629 2 C -0.059309 3 C -0.239561 4 C -0.447954 5 H 0.141443 6 H 0.138340 7 H 0.138460 8 H 0.137694 9 H 0.118246 10 H 0.127351 11 H 0.125537 12 H 0.140326 13 H 0.145458 14 C -0.443863 15 H 0.139013 16 H 0.143590 17 H 0.136858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027135 2 C 0.058937 3 C 0.013326 4 C -0.020726 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.024401 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 566.8996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0274 Y= -0.0235 Z= -0.0484 Tot= 0.0603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2734 YY= -35.0369 ZZ= -34.5630 XY= 0.2135 XZ= -0.1688 YZ= 0.0569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3157 YY= -0.0791 ZZ= 0.3948 XY= 0.2135 XZ= -0.1688 YZ= 0.0569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3475 YYY= -1.1154 ZZZ= 0.3225 XYY= -0.9320 XXY= 0.5896 XXZ= -0.2647 XZZ= 0.1368 YZZ= 0.0077 YYZ= -0.7284 XYZ= -0.1785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.1217 YYYY= -227.1701 ZZZZ= -80.1065 XXXY= 6.2920 XXXZ= -4.8245 YYYX= -1.6712 YYYZ= 0.6744 ZZZX= 2.0554 ZZZY= 0.2297 XXYY= -116.7535 XXZZ= -92.2995 YYZZ= -52.5003 XXYZ= -1.2506 YYXZ= -1.2605 ZZXY= 0.2940 N-N= 1.916190860359D+02 E-N=-8.393792798775D+02 KE= 1.957156310486D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18293 15.88843 2 (A)--O -10.17482 15.88530 3 (A)--O -10.16988 15.88273 4 (A)--O -10.16816 15.88263 5 (A)--O -10.16804 15.88243 6 (A)--O -0.80188 1.30700 7 (A)--O -0.72623 1.34989 8 (A)--O -0.67622 1.32588 9 (A)--O -0.61945 1.34386 10 (A)--O -0.55033 1.21953 11 (A)--O -0.45916 0.92008 12 (A)--O -0.43780 0.95393 13 (A)--O -0.42337 0.98477 14 (A)--O -0.40512 1.01251 15 (A)--O -0.37933 1.03402 16 (A)--O -0.37564 1.03405 17 (A)--O -0.35469 1.13531 18 (A)--O -0.34420 1.09113 19 (A)--O -0.31671 1.21549 20 (A)--O -0.31473 1.24856 21 (A)--O -0.30890 1.26029 22 (A)--V 0.08640 0.88922 23 (A)--V 0.12257 0.96451 24 (A)--V 0.13050 0.90154 25 (A)--V 0.14217 0.95226 26 (A)--V 0.15571 0.96574 27 (A)--V 0.16318 1.03452 28 (A)--V 0.17215 0.98942 29 (A)--V 0.17877 0.94002 30 (A)--V 0.18603 1.07194 31 (A)--V 0.19403 0.99804 32 (A)--V 0.21413 1.04959 33 (A)--V 0.22523 1.19126 34 (A)--V 0.24057 1.47538 35 (A)--V 0.25829 1.41316 36 (A)--V 0.26262 1.39602 37 (A)--V 0.27700 1.34416 38 (A)--V 0.49746 1.72168 39 (A)--V 0.50675 1.63910 40 (A)--V 0.52235 1.70422 41 (A)--V 0.52678 1.74886 42 (A)--V 0.54883 1.68209 43 (A)--V 0.60720 1.94587 44 (A)--V 0.62309 2.15094 45 (A)--V 0.64971 2.59055 46 (A)--V 0.66697 2.37542 47 (A)--V 0.72779 2.38416 48 (A)--V 0.73218 2.48615 49 (A)--V 0.75632 2.34038 50 (A)--V 0.80440 2.39033 51 (A)--V 0.83613 2.51565 52 (A)--V 0.87156 2.55284 53 (A)--V 0.88609 2.56618 54 (A)--V 0.89628 2.57626 55 (A)--V 0.90753 2.46302 56 (A)--V 0.91213 2.46318 57 (A)--V 0.92048 2.51664 58 (A)--V 0.92836 2.34459 59 (A)--V 0.94500 2.50970 60 (A)--V 0.95702 2.48067 61 (A)--V 0.97320 2.55992 62 (A)--V 0.98466 2.60622 63 (A)--V 0.98964 2.27802 64 (A)--V 1.02300 2.61341 65 (A)--V 1.04130 2.18597 66 (A)--V 1.30187 2.29823 67 (A)--V 1.42156 2.56340 68 (A)--V 1.43260 2.58932 69 (A)--V 1.45720 2.44198 70 (A)--V 1.57801 2.58473 71 (A)--V 1.62244 2.81209 72 (A)--V 1.69881 2.72136 73 (A)--V 1.73598 2.96982 74 (A)--V 1.80334 3.05832 75 (A)--V 1.88459 3.12131 76 (A)--V 1.90079 3.17791 77 (A)--V 1.92165 3.26284 78 (A)--V 1.98110 3.24293 79 (A)--V 2.01023 3.31688 80 (A)--V 2.01748 3.29798 81 (A)--V 2.09077 3.36170 82 (A)--V 2.11660 3.41461 83 (A)--V 2.16491 3.56309 84 (A)--V 2.24515 3.58834 85 (A)--V 2.25752 3.61200 86 (A)--V 2.29101 3.65180 87 (A)--V 2.31528 3.66529 88 (A)--V 2.35369 3.69884 89 (A)--V 2.43098 3.83505 90 (A)--V 2.50598 4.04114 91 (A)--V 2.52246 3.86495 92 (A)--V 2.65088 4.23565 93 (A)--V 2.73686 4.27681 94 (A)--V 2.75789 4.33004 95 (A)--V 4.12983 10.15813 96 (A)--V 4.24504 10.28417 97 (A)--V 4.29156 10.29421 98 (A)--V 4.41447 10.36866 99 (A)--V 4.58014 10.46277 Total kinetic energy from orbitals= 1.957156310486D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010291 0.000002355 0.000002940 2 6 -0.000011119 -0.000010483 -0.000015644 3 6 0.000000622 0.000012191 0.000003359 4 6 -0.000002774 -0.000004942 -0.000000951 5 1 -0.000001886 -0.000001504 -0.000003700 6 1 0.000000774 0.000001977 0.000005965 7 1 -0.000002669 0.000004058 0.000005646 8 1 -0.000000823 0.000002659 0.000007900 9 1 -0.000005659 0.000008611 0.000004332 10 1 0.000001008 -0.000003625 0.000004912 11 1 0.000002580 -0.000005622 0.000000963 12 1 -0.000004091 -0.000003337 -0.000006027 13 1 0.000003552 0.000001550 -0.000004909 14 6 0.000009049 -0.000000364 -0.000000948 15 1 0.000000277 -0.000002006 -0.000003480 16 1 -0.000000615 -0.000002126 -0.000003020 17 1 0.000001484 0.000000609 0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015644 RMS 0.000005249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010251 RMS 0.000002425 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00286 0.00289 0.00330 0.03234 Eigenvalues --- 0.03399 0.04657 0.04715 0.04871 0.05337 Eigenvalues --- 0.05370 0.05396 0.05467 0.05490 0.05491 Eigenvalues --- 0.08702 0.12478 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16676 0.17055 0.21938 0.28364 Eigenvalues --- 0.28853 0.28873 0.29150 0.33507 0.33631 Eigenvalues --- 0.33778 0.33868 0.33891 0.33971 0.34054 Eigenvalues --- 0.34064 0.34064 0.34119 0.34174 0.34204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016673 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90268 -0.00001 0.00000 -0.00004 -0.00004 2.90264 R2 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R3 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 R4 2.07515 0.00000 0.00000 0.00001 0.00001 2.07516 R5 2.91350 0.00000 0.00000 -0.00001 -0.00001 2.91349 R6 2.08169 -0.00001 0.00000 -0.00002 -0.00002 2.08167 R7 2.90310 0.00000 0.00000 0.00001 0.00001 2.90311 R8 2.89691 0.00000 0.00000 -0.00001 -0.00001 2.89690 R9 2.07707 -0.00001 0.00000 -0.00002 -0.00002 2.07705 R10 2.07957 0.00000 0.00000 -0.00001 -0.00001 2.07956 R11 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R12 2.07378 0.00000 0.00000 0.00001 0.00001 2.07379 R13 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R14 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R15 2.06988 0.00000 0.00000 -0.00001 -0.00001 2.06987 R16 2.07554 0.00000 0.00000 0.00001 0.00001 2.07555 A1 1.94332 0.00000 0.00000 -0.00002 -0.00002 1.94330 A2 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A3 1.93530 0.00000 0.00000 0.00002 0.00002 1.93531 A4 1.88192 0.00000 0.00000 0.00001 0.00001 1.88193 A5 1.87717 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.87845 0.00000 0.00000 -0.00001 -0.00001 1.87844 A7 1.92934 0.00000 0.00000 -0.00002 -0.00002 1.92932 A8 1.88121 0.00000 0.00000 0.00002 0.00002 1.88123 A9 1.92825 0.00000 0.00000 -0.00001 -0.00001 1.92824 A10 1.87625 0.00000 0.00000 -0.00002 -0.00002 1.87623 A11 1.96345 0.00000 0.00000 -0.00002 -0.00002 1.96342 A12 1.88213 0.00000 0.00000 0.00005 0.00005 1.88217 A13 2.00727 0.00000 0.00000 -0.00002 -0.00002 2.00725 A14 1.89221 0.00000 0.00000 -0.00004 -0.00004 1.89217 A15 1.89944 0.00000 0.00000 0.00001 0.00001 1.89945 A16 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89786 A17 1.91120 0.00000 0.00000 0.00004 0.00004 1.91124 A18 1.84927 0.00000 0.00000 0.00003 0.00003 1.84930 A19 1.93611 0.00000 0.00000 -0.00002 -0.00002 1.93609 A20 1.93935 0.00000 0.00000 -0.00002 -0.00002 1.93933 A21 1.95601 0.00000 0.00000 0.00003 0.00003 1.95604 A22 1.87722 0.00000 0.00000 0.00001 0.00001 1.87723 A23 1.87352 0.00000 0.00000 -0.00001 -0.00001 1.87351 A24 1.87815 0.00000 0.00000 0.00001 0.00001 1.87815 A25 1.93633 0.00000 0.00000 -0.00002 -0.00002 1.93631 A26 1.95783 0.00000 0.00000 0.00002 0.00002 1.95786 A27 1.93341 0.00000 0.00000 -0.00001 -0.00001 1.93339 A28 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A29 1.87698 0.00000 0.00000 0.00000 0.00000 1.87699 A30 1.88014 0.00000 0.00000 0.00001 0.00001 1.88015 D1 3.10175 0.00000 0.00000 0.00011 0.00011 3.10185 D2 1.05579 0.00000 0.00000 0.00012 0.00012 1.05592 D3 -0.99662 0.00000 0.00000 0.00006 0.00006 -0.99657 D4 0.99994 0.00000 0.00000 0.00010 0.00010 1.00004 D5 -1.04601 0.00000 0.00000 0.00012 0.00012 -1.04590 D6 -3.09843 0.00000 0.00000 0.00005 0.00005 -3.09838 D7 -1.09202 0.00000 0.00000 0.00010 0.00010 -1.09193 D8 -3.13798 0.00000 0.00000 0.00011 0.00011 -3.13786 D9 1.09279 0.00000 0.00000 0.00005 0.00005 1.09284 D10 -3.00818 0.00000 0.00000 0.00011 0.00011 -3.00807 D11 -0.88000 0.00000 0.00000 0.00005 0.00005 -0.87995 D12 1.12386 0.00000 0.00000 0.00007 0.00007 1.12393 D13 -0.95918 0.00000 0.00000 0.00012 0.00012 -0.95905 D14 1.16900 0.00000 0.00000 0.00006 0.00006 1.16907 D15 -3.11032 0.00000 0.00000 0.00008 0.00008 -3.11024 D16 1.11027 0.00000 0.00000 0.00015 0.00015 1.11043 D17 -3.04473 0.00000 0.00000 0.00009 0.00009 -3.04464 D18 -1.04087 0.00000 0.00000 0.00011 0.00011 -1.04076 D19 0.96874 0.00000 0.00000 0.00022 0.00022 0.96896 D20 3.06695 0.00000 0.00000 0.00022 0.00022 3.06717 D21 -1.11461 0.00000 0.00000 0.00024 0.00024 -1.11437 D22 3.13407 0.00000 0.00000 0.00018 0.00018 3.13425 D23 -1.05090 0.00000 0.00000 0.00018 0.00018 -1.05072 D24 1.05073 0.00000 0.00000 0.00019 0.00019 1.05092 D25 -1.08312 0.00000 0.00000 0.00017 0.00017 -1.08295 D26 1.01509 0.00000 0.00000 0.00017 0.00017 1.01527 D27 3.11672 0.00000 0.00000 0.00019 0.00019 3.11691 D28 3.07571 0.00000 0.00000 -0.00044 -0.00044 3.07527 D29 0.98832 0.00000 0.00000 -0.00042 -0.00042 0.98790 D30 -1.11366 0.00000 0.00000 -0.00044 -0.00044 -1.11410 D31 0.95059 0.00000 0.00000 -0.00036 -0.00036 0.95023 D32 -1.13680 0.00000 0.00000 -0.00034 -0.00034 -1.13715 D33 3.04441 0.00000 0.00000 -0.00037 -0.00037 3.04405 D34 -1.06261 0.00000 0.00000 -0.00041 -0.00041 -1.06302 D35 3.13318 0.00000 0.00000 -0.00039 -0.00039 3.13279 D36 1.03121 0.00000 0.00000 -0.00042 -0.00042 1.03080 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.630726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1016 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5363 -DE/DX = 0.0 ! ! R8 R(3,4) 1.533 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0953 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3441 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.425 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.826 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5538 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6271 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5429 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.7854 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.4803 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.5013 -DE/DX = 0.0 ! ! A11 A(3,2,14) 112.4971 -DE/DX = 0.0 ! ! A12 A(9,2,14) 107.838 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0082 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.4158 -DE/DX = 0.0 ! ! A15 A(2,3,11) 108.83 -DE/DX = 0.0 ! ! A16 A(4,3,10) 108.7401 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.5036 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.9556 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9309 -DE/DX = 0.0 ! ! A20 A(3,4,12) 111.1163 -DE/DX = 0.0 ! ! A21 A(3,4,13) 112.071 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.5569 -DE/DX = 0.0 ! ! A23 A(5,4,13) 107.3446 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.6098 -DE/DX = 0.0 ! ! A25 A(2,14,15) 110.9436 -DE/DX = 0.0 ! ! A26 A(2,14,16) 112.1756 -DE/DX = 0.0 ! ! A27 A(2,14,17) 110.7761 -DE/DX = 0.0 ! ! A28 A(15,14,16) 107.4794 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.5433 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.7241 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.717 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 60.4925 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -57.1024 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 57.2923 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -59.9322 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -177.5271 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -62.5684 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -179.7929 -DE/DX = 0.0 ! ! D9 D(8,1,2,14) 62.6121 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.3562 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -50.4205 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 64.3925 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -54.9567 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 66.979 -DE/DX = 0.0 ! ! D15 D(9,2,3,11) -178.208 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 63.6141 -DE/DX = 0.0 ! ! D17 D(14,2,3,10) -174.4502 -DE/DX = 0.0 ! ! D18 D(14,2,3,11) -59.6372 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) 55.5046 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) 175.7232 -DE/DX = 0.0 ! ! D21 D(1,2,14,17) -63.8623 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) 179.569 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) -60.2124 -DE/DX = 0.0 ! ! D24 D(3,2,14,17) 60.2021 -DE/DX = 0.0 ! ! D25 D(9,2,14,15) -62.058 -DE/DX = 0.0 ! ! D26 D(9,2,14,16) 58.1606 -DE/DX = 0.0 ! ! D27 D(9,2,14,17) 178.5751 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.2251 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 56.6263 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -63.8078 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) 54.4648 -DE/DX = 0.0 ! ! D32 D(10,3,4,12) -65.134 -DE/DX = 0.0 ! ! D33 D(10,3,4,13) 174.432 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) -60.8831 -DE/DX = 0.0 ! ! D35 D(11,3,4,12) 179.5181 -DE/DX = 0.0 ! ! D36 D(11,3,4,13) 59.084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C5H12|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Isopentane(CH3CH(CH3)CH2CH3)|| 0,1|C,1.3185504098,1.236422742,-0.6648090307|C,0.0701709064,0.36814638 57,-0.4479369772|C,0.4228301667,-0.8925706807,0.3664553431|C,-0.705870 5034,-1.9228536735,0.4871668115|H,-0.3638629884,-2.8177595761,1.019687 763|H,1.0907700065,2.1169849071,-1.2773439335|H,2.1148818493,0.6745597 662,-1.1676431023|H,1.7180202974,1.5939691973,0.2935536554|H,-0.284245 8627,0.0355437127,-1.4364979184|H,1.2930983271,-1.3752251585,-0.100217 5272|H,0.7496788936,-0.5862047788,1.3716044395|H,-1.058361856,-2.24086 30505,-0.5022293959|H,-1.5681703863,-1.5265784323,1.0346435034|C,-1.05 18129689,1.1925755945,0.2013335655|H,-1.2766211848,2.0857305838,-0.393 8135615|H,-1.9807873786,0.6207688489,0.3002939216|H,-0.7576077697,1.52 87518999,1.2047036804||Version=x86-Win32-G03RevB.04|State=1-A|HF=-197. 7711161|RMSD=4.462e-009|RMSF=5.249e-006|Dipole=0.0071145,0.002027,-0.0 225583|PG=C01 [X(C5H12)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 12:40:29 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ---------------------------- Isopentane(CH3CH(CH3)CH2CH3) ---------------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,1.3185504098,1.236422742,-0.6648090307 C,0,0.0701709064,0.3681463857,-0.4479369772 C,0,0.4228301667,-0.8925706807,0.3664553431 C,0,-0.7058705034,-1.9228536735,0.4871668115 H,0,-0.3638629884,-2.8177595761,1.019687763 H,0,1.0907700065,2.1169849071,-1.2773439335 H,0,2.1148818493,0.6745597662,-1.1676431023 H,0,1.7180202974,1.5939691973,0.2935536554 H,0,-0.2842458627,0.0355437127,-1.4364979184 H,0,1.2930983271,-1.3752251585,-0.1002175272 H,0,0.7496788936,-0.5862047788,1.3716044395 H,0,-1.058361856,-2.2408630505,-0.5022293959 H,0,-1.5681703863,-1.5265784323,1.0346435034 C,0,-1.0518129689,1.1925755945,0.2013335655 H,0,-1.2766211848,2.0857305838,-0.3938135615 H,0,-1.9807873786,0.6207688489,0.3002939216 H,0,-0.7576077697,1.5287518999,1.2047036804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0966 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0981 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5418 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1016 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5363 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.533 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0991 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1005 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3441 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.425 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.8843 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.826 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.5538 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.6271 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5429 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 107.7854 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.4803 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 107.5013 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 112.4971 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 107.838 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.0082 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.4158 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 108.83 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 108.7401 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 109.5036 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 105.9556 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.9309 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 111.1163 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 112.071 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 107.5569 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 107.3446 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.6098 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 110.9436 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 112.1756 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 110.7761 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 107.4794 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 107.5433 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 107.7241 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.717 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 60.4925 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -57.1024 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 57.2923 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -59.9322 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -177.5271 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -62.5684 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) -179.7929 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,14) 62.6121 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -172.3562 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -50.4205 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 64.3925 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -54.9567 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 66.979 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,11) -178.208 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) 63.6141 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,10) -174.4502 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,11) -59.6372 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) 55.5046 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) 175.7232 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,17) -63.8623 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) 179.569 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) -60.2124 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,17) 60.2021 calculate D2E/DX2 analytically ! ! D25 D(9,2,14,15) -62.058 calculate D2E/DX2 analytically ! ! D26 D(9,2,14,16) 58.1606 calculate D2E/DX2 analytically ! ! D27 D(9,2,14,17) 178.5751 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 176.2251 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 56.6263 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -63.8078 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) 54.4648 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,12) -65.134 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,13) 174.432 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,5) -60.8831 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,12) 179.5181 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,13) 59.084 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318550 1.236423 -0.664809 2 6 0 0.070171 0.368146 -0.447937 3 6 0 0.422830 -0.892571 0.366455 4 6 0 -0.705871 -1.922854 0.487167 5 1 0 -0.363863 -2.817760 1.019688 6 1 0 1.090770 2.116985 -1.277344 7 1 0 2.114882 0.674560 -1.167643 8 1 0 1.718020 1.593969 0.293554 9 1 0 -0.284246 0.035544 -1.436498 10 1 0 1.293098 -1.375225 -0.100218 11 1 0 0.749679 -0.586205 1.371604 12 1 0 -1.058362 -2.240863 -0.502229 13 1 0 -1.568170 -1.526578 1.034644 14 6 0 -1.051813 1.192576 0.201334 15 1 0 -1.276621 2.085731 -0.393814 16 1 0 -1.980787 0.620769 0.300294 17 1 0 -0.757608 1.528752 1.204704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536030 0.000000 3 C 2.529513 1.541756 0.000000 4 C 3.925093 2.593326 1.532977 0.000000 5 H 4.701536 3.534445 2.179897 1.096086 0.000000 6 H 1.096573 2.188144 3.493658 4.760432 5.634183 7 H 1.096666 2.189226 2.769909 4.176314 4.808834 8 H 1.098123 2.183542 2.804588 4.275602 4.932024 9 H 2.146292 1.101585 2.147555 2.777332 3.765704 10 H 2.672100 2.157731 1.099139 2.154250 2.465890 11 H 2.791517 2.164081 1.100461 2.165060 2.518662 12 H 4.215170 2.843143 2.183217 1.097399 1.769568 13 H 4.342289 2.910703 2.193747 1.095594 1.765709 14 C 2.524034 1.536256 2.559233 3.147583 4.150394 15 H 2.744026 2.183317 3.512324 4.143746 5.184142 16 H 3.492289 2.197748 2.841118 2.851377 3.867228 17 H 2.809086 2.182532 2.821152 3.525779 4.368229 6 7 8 9 10 6 H 0.000000 7 H 1.772408 0.000000 8 H 1.770511 1.771414 0.000000 9 H 2.499679 2.497286 3.070967 0.000000 10 H 3.690812 2.452824 3.025183 2.502784 0.000000 11 H 3.800066 3.146599 2.617831 3.056307 1.756166 12 H 4.920407 4.360268 4.800782 2.579562 2.537776 13 H 5.068610 4.822857 4.591958 3.192997 3.081830 14 C 2.762550 3.488609 2.800285 2.147178 3.490436 15 H 2.527082 3.753999 3.111620 2.505048 4.320633 16 H 3.763252 4.351119 3.824702 2.497436 3.855221 17 H 3.150092 3.822155 2.638784 3.070780 3.786991 11 12 13 14 15 11 H 0.000000 12 H 3.085151 0.000000 13 H 2.523939 1.769770 0.000000 14 C 2.789080 3.504789 2.890472 0.000000 15 H 3.789701 4.333452 3.895416 1.096570 0.000000 16 H 3.171740 3.111888 2.306647 1.095331 1.767413 17 H 2.602462 4.148984 3.165592 1.098327 1.770553 16 17 16 H 0.000000 17 H 1.771598 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 1.741044 -0.823360 -0.011469 2 6 0 0.482136 -0.002794 -0.329606 3 6 0 -0.765149 -0.662899 0.291323 4 6 0 -2.102093 -0.032140 -0.114564 5 1 0 -2.943810 -0.591771 0.309380 6 1 0 2.630913 -0.387268 -0.480969 7 1 0 1.646188 -1.856523 -0.366789 8 1 0 1.921689 -0.859283 1.071098 9 1 0 0.347578 -0.003257 -1.422942 10 1 0 -0.774499 -1.724385 0.006251 11 1 0 -0.668108 -0.644863 1.387349 12 1 0 -2.222661 -0.028731 -1.205315 13 1 0 -2.190760 1.003424 0.231948 14 6 0 0.662160 1.454579 0.121767 15 1 0 1.559362 1.896273 -0.328121 16 1 0 -0.190059 2.082684 -0.159225 17 1 0 0.775577 1.513390 1.212638 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2556182 3.3221618 2.5397014 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.290096510091 -1.555924530533 -0.021673697584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.290096510091 -1.555924530533 -0.021673697584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.290096510091 -1.555924530533 -0.021673697584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.290096510091 -1.555924530533 -0.021673697584 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.911104753688 -0.005280752843 -0.622866003695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.911104753688 -0.005280752843 -0.622866003695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.911104753688 -0.005280752843 -0.622866003695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.911104753688 -0.005280752843 -0.622866003695 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.445921895908 -1.252698082029 0.550520367138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.445921895908 -1.252698082029 0.550520367138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.445921895908 -1.252698082029 0.550520367138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.445921895908 -1.252698082029 0.550520367138 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.972379161373 -0.060736361375 -0.216495294468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.972379161373 -0.060736361375 -0.216495294468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.972379161373 -0.060736361375 -0.216495294468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.972379161373 -0.060736361375 -0.216495294468 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.562995390568 -1.118285558969 0.584642839583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.562995390568 -1.118285558969 0.584642839583 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.971705431170 -0.731830859515 -0.908899074694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.971705431170 -0.731830859515 -0.908899074694 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.110844594841 -3.508319686712 -0.693131395401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.110844594841 -3.508319686712 -0.693131395401 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.631465600957 -1.623808661622 2.024081821867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.631465600957 -1.623808661622 2.024081821867 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.656827899802 -0.006155674739 -2.688970726205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.656827899802 -0.006155674739 -2.688970726205 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -1.463590496766 -3.258615450459 0.011811976480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -1.463590496766 -3.258615450459 0.011811976480 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -1.262540947570 -1.218615196738 2.621709012674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -1.262540947570 -1.218615196738 2.621709012674 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -4.200220639180 -0.054293732818 -2.277714958243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -4.200220639180 -0.054293732818 -2.277714958243 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -4.139935766659 1.896196457616 0.438317892172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -4.139935766659 1.896196457616 0.438317892172 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 35 S 6 bf 79 - 79 1.251300372867 2.748755702066 0.230106251180 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 36 SP 3 bf 80 - 83 1.251300372867 2.748755702066 0.230106251180 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 37 SP 1 bf 84 - 87 1.251300372867 2.748755702066 0.230106251180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 38 D 1 bf 88 - 93 1.251300372867 2.748755702066 0.230106251180 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 2.946766628697 3.583436042072 -0.620059757029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 2.946766628697 3.583436042072 -0.620059757029 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -0.359159401256 3.935703000971 -0.300891792409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -0.359159401256 3.935703000971 -0.300891792409 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 1.465629010340 2.859893469205 2.291554425780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 1.465629010340 2.859893469205 2.291554425780 0.1612777588D+00 0.1000000000D+01 There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Initial guess read from the checkpoint file: gxx.chk Initial guess orbital symmetries: Occupied (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771116119 A.U. after 1 cycles Convg = 0.1825D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 15 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18293 -10.17482 -10.16988 -10.16816 -10.16804 Alpha occ. eigenvalues -- -0.80188 -0.72623 -0.67622 -0.61945 -0.55033 Alpha occ. eigenvalues -- -0.45916 -0.43780 -0.42337 -0.40512 -0.37933 Alpha occ. eigenvalues -- -0.37564 -0.35469 -0.34420 -0.31671 -0.31473 Alpha occ. eigenvalues -- -0.30890 Alpha virt. eigenvalues -- 0.08640 0.12257 0.13050 0.14217 0.15571 Alpha virt. eigenvalues -- 0.16318 0.17215 0.17877 0.18603 0.19403 Alpha virt. eigenvalues -- 0.21413 0.22523 0.24057 0.25829 0.26262 Alpha virt. eigenvalues -- 0.27700 0.49746 0.50675 0.52235 0.52678 Alpha virt. eigenvalues -- 0.54883 0.60720 0.62309 0.64971 0.66697 Alpha virt. eigenvalues -- 0.72779 0.73218 0.75632 0.80440 0.83613 Alpha virt. eigenvalues -- 0.87156 0.88609 0.89628 0.90753 0.91213 Alpha virt. eigenvalues -- 0.92048 0.92836 0.94500 0.95702 0.97320 Alpha virt. eigenvalues -- 0.98466 0.98964 1.02300 1.04130 1.30187 Alpha virt. eigenvalues -- 1.42156 1.43260 1.45720 1.57801 1.62244 Alpha virt. eigenvalues -- 1.69881 1.73598 1.80334 1.88459 1.90079 Alpha virt. eigenvalues -- 1.92165 1.98110 2.01023 2.01748 2.09077 Alpha virt. eigenvalues -- 2.11660 2.16491 2.24515 2.25752 2.29101 Alpha virt. eigenvalues -- 2.31528 2.35369 2.43098 2.50598 2.52246 Alpha virt. eigenvalues -- 2.65088 2.73686 2.75789 4.12983 4.24504 Alpha virt. eigenvalues -- 4.29156 4.41447 4.58014 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18293 -10.17482 -10.16988 -10.16816 -10.16804 1 1 C 1S 0.00697 -0.00065 -0.00078 0.99206 0.04120 2 2S 0.00009 -0.00021 -0.00024 0.05003 0.00176 3 2PX -0.00001 0.00010 0.00001 -0.00001 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00001 -0.00013 5 2PZ 0.00004 -0.00003 -0.00002 0.00007 -0.00004 6 3S 0.00528 0.00043 0.00131 -0.01716 0.00050 7 3PX -0.00193 -0.00012 -0.00067 0.00088 -0.00006 8 3PY 0.00128 -0.00019 0.00016 -0.00052 0.00070 9 3PZ -0.00041 0.00026 -0.00001 -0.00004 0.00028 10 4XX -0.00036 -0.00003 0.00001 -0.00915 -0.00044 11 4YY -0.00025 -0.00004 -0.00005 -0.00908 -0.00042 12 4ZZ -0.00015 -0.00006 -0.00005 -0.00906 -0.00049 13 4XY 0.00014 0.00001 -0.00004 0.00007 -0.00003 14 4XZ -0.00010 -0.00004 0.00001 -0.00005 0.00001 15 4YZ 0.00007 -0.00004 0.00000 0.00002 0.00003 16 2 C 1S 0.99308 -0.01253 0.00038 -0.00687 -0.00739 17 2S 0.05029 -0.00084 -0.00011 -0.00044 -0.00043 18 2PX 0.00006 0.00003 0.00016 -0.00010 0.00001 19 2PY 0.00002 0.00005 -0.00007 0.00007 -0.00010 20 2PZ 0.00009 -0.00003 0.00002 -0.00001 -0.00003 21 3S -0.02290 0.00446 0.00000 0.00327 0.00306 22 3PX -0.00012 -0.00194 -0.00086 0.00169 0.00023 23 3PY -0.00002 -0.00128 0.00068 -0.00140 0.00208 24 3PZ -0.00139 0.00052 -0.00019 -0.00009 0.00010 25 4XX -0.00869 -0.00014 -0.00007 -0.00020 -0.00011 26 4YY -0.00868 -0.00011 -0.00007 -0.00014 -0.00028 27 4ZZ -0.00853 -0.00004 -0.00006 -0.00002 -0.00003 28 4XY -0.00001 -0.00010 0.00004 0.00010 -0.00002 29 4XZ 0.00004 0.00011 -0.00003 -0.00004 -0.00001 30 4YZ 0.00000 0.00006 -0.00001 0.00004 -0.00008 31 3 C 1S 0.01232 0.99276 -0.02134 0.00045 0.00066 32 2S 0.00032 0.05013 -0.00128 -0.00014 -0.00029 33 2PX 0.00001 -0.00004 0.00016 -0.00014 -0.00005 34 2PY -0.00001 0.00005 -0.00011 0.00006 -0.00017 35 2PZ 0.00004 0.00001 0.00006 -0.00004 -0.00002 36 3S 0.00521 -0.01978 0.00449 0.00012 0.00127 37 3PX 0.00218 -0.00003 -0.00215 0.00106 0.00025 38 3PY 0.00109 -0.00097 0.00090 -0.00050 0.00081 39 3PZ -0.00083 0.00071 -0.00056 0.00051 0.00013 40 4XX -0.00038 -0.00897 -0.00014 -0.00003 -0.00008 41 4YY -0.00029 -0.00885 0.00001 -0.00005 -0.00008 42 4ZZ -0.00027 -0.00884 0.00006 -0.00007 -0.00013 43 4XY -0.00008 0.00000 0.00009 0.00002 0.00003 44 4XZ 0.00014 0.00003 -0.00006 -0.00002 -0.00002 45 4YZ 0.00008 0.00007 0.00006 0.00000 0.00001 46 4 C 1S -0.00018 0.02111 0.99271 0.00069 0.00054 47 2S -0.00018 0.00078 0.04997 -0.00015 0.00007 48 2PX -0.00013 -0.00005 0.00000 0.00000 -0.00005 49 2PY -0.00001 0.00007 0.00003 -0.00002 -0.00002 50 2PZ 0.00004 -0.00004 -0.00002 0.00001 -0.00004 51 3S 0.00049 0.00466 -0.01739 0.00138 -0.00032 52 3PX 0.00013 0.00199 -0.00100 0.00062 -0.00027 53 3PY 0.00011 -0.00089 0.00027 -0.00012 -0.00002 54 3PZ -0.00025 0.00053 -0.00017 0.00005 0.00004 55 4XX -0.00008 -0.00053 -0.00918 -0.00001 -0.00006 56 4YY -0.00007 -0.00039 -0.00909 -0.00007 0.00002 57 4ZZ -0.00007 -0.00032 -0.00908 -0.00007 -0.00004 58 4XY 0.00002 0.00015 0.00006 -0.00002 -0.00003 59 4XZ -0.00002 -0.00010 -0.00004 0.00001 -0.00001 60 4YZ -0.00006 0.00008 0.00001 0.00000 0.00000 61 5 H 1S -0.00004 -0.00016 -0.00005 -0.00004 0.00000 62 2S 0.00031 -0.00009 0.00261 0.00008 -0.00004 63 6 H 1S -0.00017 -0.00001 -0.00003 -0.00005 -0.00007 64 2S -0.00015 0.00026 0.00011 0.00262 -0.00024 65 7 H 1S -0.00017 0.00000 -0.00006 -0.00004 -0.00001 66 2S -0.00013 -0.00036 -0.00008 0.00265 0.00050 67 8 H 1S -0.00019 -0.00003 -0.00008 0.00000 -0.00010 68 2S -0.00001 -0.00031 -0.00002 0.00286 -0.00022 69 9 H 1S 0.00016 -0.00020 -0.00005 -0.00016 -0.00017 70 2S 0.00294 -0.00010 -0.00026 -0.00007 -0.00001 71 10 H 1S -0.00015 0.00006 -0.00013 -0.00006 0.00000 72 2S -0.00013 0.00281 0.00001 -0.00028 0.00043 73 11 H 1S -0.00021 0.00008 -0.00015 -0.00008 -0.00010 74 2S 0.00001 0.00291 0.00004 -0.00039 -0.00033 75 12 H 1S -0.00003 -0.00020 -0.00002 -0.00006 0.00006 76 2S -0.00036 0.00005 0.00279 -0.00007 -0.00004 77 13 H 1S 0.00001 -0.00019 -0.00004 -0.00005 0.00002 78 2S -0.00027 0.00006 0.00286 -0.00010 -0.00011 79 14 C 1S 0.00689 -0.00087 -0.00049 -0.04138 0.99204 80 2S 0.00006 -0.00036 0.00002 -0.00240 0.04997 81 2PX 0.00000 0.00012 0.00006 -0.00011 0.00001 82 2PY -0.00001 0.00010 0.00002 0.00010 -0.00001 83 2PZ 0.00003 -0.00006 0.00004 -0.00004 0.00004 84 3S 0.00538 0.00118 -0.00033 0.00189 -0.01693 85 3PX -0.00029 -0.00055 0.00008 0.00049 0.00007 86 3PY -0.00236 -0.00041 0.00020 -0.00060 0.00080 87 3PZ -0.00058 0.00036 -0.00001 0.00026 0.00012 88 4XX -0.00019 -0.00009 -0.00002 0.00030 -0.00907 89 4YY -0.00041 -0.00005 0.00000 0.00035 -0.00917 90 4ZZ -0.00017 -0.00011 -0.00003 0.00026 -0.00909 91 4XY -0.00003 0.00003 -0.00005 -0.00002 -0.00003 92 4XZ -0.00001 -0.00004 -0.00001 0.00002 0.00000 93 4YZ -0.00015 0.00001 -0.00001 0.00000 -0.00006 94 15 H 1S -0.00017 -0.00001 0.00002 -0.00008 -0.00004 95 2S -0.00012 0.00045 -0.00002 -0.00041 0.00267 96 16 H 1S -0.00019 -0.00005 0.00000 0.00000 -0.00008 97 2S -0.00006 -0.00039 -0.00010 0.00028 0.00276 98 17 H 1S -0.00021 -0.00010 0.00006 -0.00010 -0.00002 99 2S -0.00002 -0.00039 -0.00004 -0.00049 0.00282 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.80188 -0.72623 -0.67622 -0.61945 -0.55033 1 1 C 1S -0.08029 0.08336 0.12983 -0.07886 0.04271 2 2S 0.15096 -0.15898 -0.25077 0.15353 -0.08609 3 2PX -0.04236 0.00880 -0.00765 0.07099 -0.08879 4 2PY 0.02660 -0.02012 0.02769 -0.01171 0.06690 5 2PZ -0.00610 0.00499 0.00016 0.00674 -0.07227 6 3S 0.11606 -0.14051 -0.23922 0.16440 -0.08820 7 3PX -0.00586 -0.00112 -0.00604 0.02345 -0.02912 8 3PY 0.00387 -0.00388 0.01239 -0.00214 0.02216 9 3PZ -0.00114 0.00082 -0.00104 0.00265 -0.02900 10 4XX 0.00334 0.00024 0.00152 -0.00532 0.00575 11 4YY 0.00054 -0.00080 0.00111 0.00103 0.00027 12 4ZZ -0.00150 0.00026 -0.00125 0.00237 -0.00450 13 4XY -0.00359 0.00085 -0.00370 0.00454 -0.00753 14 4XZ 0.00110 -0.00003 0.00078 -0.00209 0.00462 15 4YZ -0.00071 0.00036 -0.00104 0.00050 -0.00347 16 2 C 1S -0.13408 0.05262 0.00038 0.05520 -0.11445 17 2S 0.25377 -0.10184 -0.00093 -0.11038 0.23690 18 2PX -0.00701 -0.08718 -0.04668 0.10920 -0.00153 19 2PY -0.00391 -0.02764 0.13856 0.04885 0.01590 20 2PZ 0.02275 0.00233 0.00532 -0.00899 -0.14241 21 3S 0.19446 -0.08564 0.00117 -0.10789 0.23679 22 3PX -0.00146 -0.02144 -0.01244 0.02855 -0.00555 23 3PY -0.00162 -0.00783 0.03638 0.01596 0.00669 24 3PZ 0.00292 0.00249 0.00259 -0.00097 -0.05437 25 4XX 0.00010 0.00447 -0.00853 0.00257 -0.00888 26 4YY -0.00108 -0.00270 0.00822 0.00539 -0.01045 27 4ZZ -0.00247 0.00133 0.00037 -0.00224 0.00643 28 4XY 0.00089 0.00557 0.00687 -0.00771 -0.00173 29 4XZ -0.00068 -0.00486 -0.00120 0.00546 0.00366 30 4YZ -0.00037 -0.00231 0.00635 0.00316 0.00089 31 3 C 1S -0.10725 -0.09721 0.01915 0.10254 0.07365 32 2S 0.20248 0.18660 -0.03752 -0.20329 -0.15000 33 2PX 0.02572 -0.08807 -0.01437 -0.10831 0.04901 34 2PY 0.02615 0.00679 0.03060 0.03920 0.08843 35 2PZ -0.02000 -0.00410 0.00072 -0.01393 -0.12173 36 3S 0.15431 0.16192 -0.03330 -0.20155 -0.15445 37 3PX 0.00526 -0.02200 -0.00784 -0.03123 0.00912 38 3PY 0.00175 -0.00168 0.01073 0.01679 0.03130 39 3PZ -0.00262 0.00188 0.00007 -0.00747 -0.04776 40 4XX 0.00280 -0.00030 -0.00043 0.01002 0.01039 41 4YY -0.00095 -0.00088 0.00109 -0.00070 -0.00167 42 4ZZ -0.00143 -0.00122 -0.00013 -0.00276 -0.00354 43 4XY 0.00207 -0.00655 0.00123 -0.00713 0.00268 44 4XZ -0.00184 0.00506 0.00059 0.00485 -0.00567 45 4YZ -0.00111 0.00062 -0.00115 -0.00212 -0.00628 46 4 C 1S -0.06261 -0.14008 -0.00445 -0.11810 -0.03189 47 2S 0.11764 0.26752 0.00938 0.23177 0.06468 48 2PX 0.03723 0.02586 -0.00177 -0.09467 -0.05033 49 2PY -0.01149 -0.01842 0.01160 0.04258 0.05568 50 2PZ 0.00724 0.01072 -0.00101 -0.02304 -0.06255 51 3S 0.09222 0.23595 0.00200 0.23740 0.06607 52 3PX 0.00663 0.00009 0.00121 -0.03166 -0.01882 53 3PY -0.00173 -0.00191 0.00398 0.01537 0.02420 54 3PZ 0.00129 0.00096 -0.00268 -0.00873 -0.02262 55 4XX 0.00362 0.00086 -0.00048 -0.00850 -0.00389 56 4YY -0.00052 -0.00005 0.00017 0.00215 -0.00021 57 4ZZ -0.00103 -0.00043 0.00011 0.00331 0.00301 58 4XY -0.00212 -0.00126 0.00127 0.00698 0.00437 59 4XZ 0.00138 0.00054 -0.00022 -0.00434 -0.00416 60 4YZ -0.00054 -0.00053 0.00046 0.00202 0.00293 61 5 H 1S 0.03005 0.08741 0.00141 0.10533 0.01982 62 2S 0.00468 0.02020 0.00212 0.03974 0.00907 63 6 H 1S 0.04020 -0.05481 -0.08616 0.07990 -0.04322 64 2S 0.00684 -0.01352 -0.02283 0.03079 -0.02356 65 7 H 1S 0.04091 -0.04693 -0.09897 0.05841 -0.05202 66 2S 0.00752 -0.00991 -0.02892 0.01886 -0.02926 67 8 H 1S 0.04280 -0.05056 -0.08879 0.06555 -0.07985 68 2S 0.00838 -0.01200 -0.02409 0.02206 -0.04416 69 9 H 1S 0.07026 -0.02946 -0.00005 -0.04102 0.16228 70 2S 0.01059 -0.00436 0.00042 -0.01144 0.08045 71 10 H 1S 0.05583 0.05935 -0.02605 -0.08872 -0.08723 72 2S 0.00852 0.01245 -0.01064 -0.02894 -0.04520 73 11 H 1S 0.05692 0.05668 -0.01280 -0.08404 -0.11769 74 2S 0.01015 0.01096 -0.00335 -0.02756 -0.06076 75 12 H 1S 0.03309 0.08442 0.00371 0.10132 0.06086 76 2S 0.00699 0.01916 0.00121 0.03560 0.03495 77 13 H 1S 0.03363 0.08331 0.00975 0.10574 0.04266 78 2S 0.00725 0.01751 0.00941 0.03958 0.01580 79 14 C 1S -0.08114 0.06848 -0.14904 -0.04272 0.05318 80 2S 0.15232 -0.13055 0.28768 0.08413 -0.10574 81 2PX -0.00698 -0.01543 -0.00950 0.02479 -0.02134 82 2PY -0.04876 0.01872 0.02706 0.04343 -0.11678 83 2PZ -0.01071 0.00678 0.00192 0.00719 -0.08532 84 3S 0.11866 -0.11594 0.27419 0.08207 -0.11919 85 3PX -0.00145 -0.00602 -0.00354 0.01021 -0.00604 86 3PY -0.00743 0.00018 0.01459 0.01053 -0.03900 87 3PZ -0.00208 0.00136 0.00213 0.00432 -0.03223 88 4XX -0.00130 0.00087 0.00196 0.00236 -0.00370 89 4YY 0.00503 -0.00120 -0.00482 -0.00470 0.00944 90 4ZZ -0.00124 0.00015 0.00117 0.00118 -0.00401 91 4XY 0.00097 0.00107 -0.00029 -0.00244 0.00204 92 4XZ 0.00023 0.00050 0.00009 -0.00091 0.00082 93 4YZ 0.00199 -0.00051 -0.00210 -0.00196 0.00764 94 15 H 1S 0.04078 -0.04706 0.10203 0.04748 -0.05844 95 2S 0.00705 -0.01115 0.02790 0.02101 -0.03035 96 16 H 1S 0.04184 -0.03449 0.11117 0.03605 -0.05610 97 2S 0.00763 -0.00352 0.03149 0.02098 -0.02395 98 17 H 1S 0.04316 -0.04144 0.10196 0.03661 -0.09048 99 2S 0.00894 -0.00926 0.02801 0.01264 -0.04857 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45916 -0.43780 -0.42337 -0.40512 -0.37933 1 1 C 1S 0.00317 0.01379 -0.00585 -0.00228 -0.00170 2 2S -0.00640 -0.02679 0.01194 0.00392 0.00146 3 2PX -0.05311 -0.04496 0.18891 0.20889 -0.00830 4 2PY 0.08297 0.21323 0.04660 0.16202 -0.03049 5 2PZ 0.13640 -0.02343 -0.12671 0.11879 0.28028 6 3S -0.00291 -0.04430 0.01110 0.01308 0.01428 7 3PX -0.01997 -0.02022 0.08661 0.09890 -0.00555 8 3PY 0.03268 0.09500 0.01599 0.08176 -0.01982 9 3PZ 0.05743 -0.00816 -0.05974 0.05539 0.13451 10 4XX 0.00032 0.00439 0.00281 0.00289 -0.00814 11 4YY -0.00468 -0.00367 0.00090 -0.00917 -0.00564 12 4ZZ 0.00403 -0.00300 -0.00203 0.00866 0.01501 13 4XY -0.00623 -0.00482 0.00678 0.00425 -0.00341 14 4XZ -0.00069 -0.00098 -0.00596 -0.00500 0.00670 15 4YZ 0.00019 -0.00597 -0.00441 -0.00602 -0.00124 16 2 C 1S -0.03043 -0.01916 0.01075 0.01132 -0.01102 17 2S 0.06694 0.04116 -0.02525 -0.02367 0.02037 18 2PX 0.00677 0.20951 -0.00546 -0.05835 -0.03865 19 2PY 0.04866 0.03916 0.13499 0.13078 0.11313 20 2PZ 0.21392 0.01385 -0.12697 0.04503 -0.00059 21 3S 0.06592 0.04648 -0.01688 -0.03272 0.05352 22 3PX 0.00385 0.08817 0.01071 -0.03233 -0.02949 23 3PY 0.02346 0.01697 0.05975 0.05832 0.05278 24 3PZ 0.08578 0.00533 -0.05596 0.02167 0.00916 25 4XX -0.00037 -0.00115 0.00213 0.00860 -0.00779 26 4YY -0.00398 -0.00175 -0.00274 -0.00428 0.00572 27 4ZZ -0.00382 -0.00066 0.00460 -0.00323 0.00047 28 4XY -0.00285 0.00436 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H 1S 0.53473 70 2S 0.34703 71 10 H 1S 0.53207 72 2S 0.34058 73 11 H 1S 0.53079 74 2S 0.34368 75 12 H 1S 0.52677 76 2S 0.33291 77 13 H 1S 0.52795 78 2S 0.32659 79 14 C 1S 1.99191 80 2S 0.67734 81 2PX 0.71343 82 2PY 0.69851 83 2PZ 0.70803 84 3S 0.63663 85 3PX 0.35108 86 3PY 0.29362 87 3PZ 0.34593 88 4XX 0.00457 89 4YY -0.00223 90 4ZZ 0.00680 91 4XY 0.01036 92 4XZ 0.00370 93 4YZ 0.00419 94 15 H 1S 0.52723 95 2S 0.33376 96 16 H 1S 0.52811 97 2S 0.32830 98 17 H 1S 0.52632 99 2S 0.33683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106963 0.382071 -0.047948 0.004390 -0.000146 0.368403 2 C 0.382071 4.828072 0.397095 -0.039628 0.004082 -0.028695 3 C -0.047948 0.397095 4.982896 0.371962 -0.027282 0.004845 4 C 0.004390 -0.039628 0.371962 5.070736 0.371677 -0.000161 5 H -0.000146 0.004082 -0.027282 0.371677 0.579202 0.000002 6 H 0.368403 -0.028695 0.004845 -0.000161 0.000002 0.582908 7 H 0.369596 -0.029775 -0.004262 0.000012 -0.000004 -0.030383 8 H 0.371833 -0.034181 -0.006019 0.000015 0.000002 -0.032068 9 H -0.045862 0.378407 -0.049185 -0.004973 -0.000024 -0.003449 10 H -0.004726 -0.038033 0.372762 -0.039225 -0.003724 0.000010 11 H -0.004065 -0.038667 0.369170 -0.039369 -0.002348 -0.000094 12 H 0.000062 -0.004738 -0.035846 0.376729 -0.031456 0.000000 13 H 0.000030 -0.005305 -0.033048 0.377678 -0.031409 0.000002 14 C -0.054425 0.382288 -0.049963 -0.003738 0.000092 -0.003734 15 H -0.004433 -0.029789 0.005021 0.000055 0.000001 0.004348 16 H 0.005113 -0.028837 -0.004762 0.002103 -0.000085 -0.000045 17 H -0.005228 -0.035058 -0.005875 -0.000310 -0.000023 -0.000230 7 8 9 10 11 12 1 C 0.369596 0.371833 -0.045862 -0.004726 -0.004065 0.000062 2 C -0.029775 -0.034181 0.378407 -0.038033 -0.038667 -0.004738 3 C -0.004262 -0.006019 -0.049185 0.372762 0.369170 -0.035846 4 C 0.000012 0.000015 -0.004973 -0.039225 -0.039369 0.376729 5 H -0.000004 0.000002 -0.000024 -0.003724 -0.002348 -0.031456 6 H -0.030383 -0.032068 -0.003449 0.000010 -0.000094 0.000000 7 H 0.581256 -0.031680 -0.003349 0.005351 -0.000273 -0.000004 8 H -0.031680 0.584752 0.005890 -0.000302 0.004971 0.000009 9 H -0.003349 0.005890 0.645190 -0.003655 0.006657 0.005827 10 H 0.005351 -0.000302 -0.003655 0.616345 -0.038908 -0.003915 11 H -0.000273 0.004971 0.006657 -0.038908 0.619185 0.005361 12 H -0.000004 0.000009 0.005827 -0.003915 0.005361 0.580798 13 H 0.000001 0.000000 -0.000216 0.005164 -0.004645 -0.032984 14 C 0.005304 -0.005539 -0.048842 0.005731 -0.008185 -0.000578 15 H -0.000018 -0.000231 -0.003228 -0.000177 -0.000037 -0.000026 16 H -0.000185 -0.000039 -0.003397 -0.000034 -0.000074 0.000358 17 H -0.000047 0.004892 0.005965 -0.000014 0.005784 0.000077 13 14 15 16 17 1 C 0.000030 -0.054425 -0.004433 0.005113 -0.005228 2 C -0.005305 0.382288 -0.029789 -0.028837 -0.035058 3 C -0.033048 -0.049963 0.005021 -0.004762 -0.005875 4 C 0.377678 -0.003738 0.000055 0.002103 -0.000310 5 H -0.031409 0.000092 0.000001 -0.000085 -0.000023 6 H 0.000002 -0.003734 0.004348 -0.000045 -0.000230 7 H 0.000001 0.005304 -0.000018 -0.000185 -0.000047 8 H 0.000000 -0.005539 -0.000231 -0.000039 0.004892 9 H -0.000216 -0.048842 -0.003228 -0.003397 0.005965 10 H 0.005164 0.005731 -0.000177 -0.000034 -0.000014 11 H -0.004645 -0.008185 -0.000037 -0.000074 0.005784 12 H -0.032984 -0.000578 -0.000026 0.000358 0.000077 13 H 0.573684 0.002575 -0.000111 0.002848 0.000277 14 C 0.002575 5.110036 0.370549 0.370936 0.371355 15 H -0.000111 0.370549 0.581599 -0.030614 -0.031922 16 H 0.002848 0.370936 -0.030614 0.574975 -0.031852 17 H 0.000277 0.371355 -0.031922 -0.031852 0.585349 Mulliken atomic charges: 1 1 C -0.441629 2 C -0.059309 3 C -0.239562 4 C -0.447954 5 H 0.141443 6 H 0.138340 7 H 0.138460 8 H 0.137693 9 H 0.118246 10 H 0.127351 11 H 0.125537 12 H 0.140326 13 H 0.145458 14 C -0.443863 15 H 0.139013 16 H 0.143590 17 H 0.136858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027135 2 C 0.058937 3 C 0.013325 4 C -0.020726 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.024401 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.075405 2 C 0.140757 3 C 0.124004 4 C 0.080324 5 H -0.038619 6 H -0.038962 7 H -0.033770 8 H -0.027963 9 H -0.082176 10 H -0.062750 11 H -0.056393 12 H -0.030664 13 H -0.024274 14 C 0.062400 15 H -0.033116 16 H -0.026496 17 H -0.027705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025290 2 C 0.058580 3 C 0.004861 4 C -0.013233 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.024918 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.8997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0274 Y= -0.0235 Z= -0.0484 Tot= 0.0603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2734 YY= -35.0369 ZZ= -34.5630 XY= 0.2135 XZ= -0.1688 YZ= 0.0569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3157 YY= -0.0791 ZZ= 0.3948 XY= 0.2135 XZ= -0.1688 YZ= 0.0569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3474 YYY= -1.1154 ZZZ= 0.3225 XYY= -0.9320 XXY= 0.5896 XXZ= -0.2647 XZZ= 0.1368 YZZ= 0.0077 YYZ= -0.7284 XYZ= -0.1785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.1217 YYYY= -227.1701 ZZZZ= -80.1065 XXXY= 6.2920 XXXZ= -4.8245 YYYX= -1.6712 YYYZ= 0.6744 ZZZX= 2.0554 ZZZY= 0.2297 XXYY= -116.7535 XXZZ= -92.2995 YYZZ= -52.5003 XXYZ= -1.2506 YYXZ= -1.2605 ZZXY= 0.2940 N-N= 1.916190860359D+02 E-N=-8.393792781868D+02 KE= 1.957156304419D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18293 15.88843 2 (A)--O -10.17482 15.88530 3 (A)--O -10.16988 15.88273 4 (A)--O -10.16816 15.88263 5 (A)--O -10.16804 15.88243 6 (A)--O -0.80188 1.30700 7 (A)--O -0.72623 1.34989 8 (A)--O -0.67622 1.32588 9 (A)--O -0.61945 1.34386 10 (A)--O -0.55033 1.21953 11 (A)--O -0.45916 0.92008 12 (A)--O -0.43780 0.95393 13 (A)--O -0.42337 0.98477 14 (A)--O -0.40512 1.01251 15 (A)--O -0.37933 1.03402 16 (A)--O -0.37564 1.03405 17 (A)--O -0.35469 1.13531 18 (A)--O -0.34420 1.09113 19 (A)--O -0.31671 1.21549 20 (A)--O -0.31473 1.24856 21 (A)--O -0.30890 1.26029 22 (A)--V 0.08640 0.88922 23 (A)--V 0.12257 0.96451 24 (A)--V 0.13050 0.90154 25 (A)--V 0.14217 0.95226 26 (A)--V 0.15571 0.96574 27 (A)--V 0.16318 1.03452 28 (A)--V 0.17215 0.98942 29 (A)--V 0.17877 0.94002 30 (A)--V 0.18603 1.07194 31 (A)--V 0.19403 0.99804 32 (A)--V 0.21413 1.04959 33 (A)--V 0.22523 1.19126 34 (A)--V 0.24057 1.47538 35 (A)--V 0.25829 1.41316 36 (A)--V 0.26262 1.39602 37 (A)--V 0.27700 1.34416 38 (A)--V 0.49746 1.72168 39 (A)--V 0.50675 1.63910 40 (A)--V 0.52235 1.70422 41 (A)--V 0.52678 1.74886 42 (A)--V 0.54883 1.68209 43 (A)--V 0.60720 1.94587 44 (A)--V 0.62309 2.15094 45 (A)--V 0.64971 2.59055 46 (A)--V 0.66697 2.37542 47 (A)--V 0.72779 2.38416 48 (A)--V 0.73218 2.48615 49 (A)--V 0.75632 2.34038 50 (A)--V 0.80440 2.39033 51 (A)--V 0.83613 2.51565 52 (A)--V 0.87156 2.55284 53 (A)--V 0.88609 2.56618 54 (A)--V 0.89628 2.57626 55 (A)--V 0.90753 2.46302 56 (A)--V 0.91213 2.46318 57 (A)--V 0.92048 2.51664 58 (A)--V 0.92836 2.34459 59 (A)--V 0.94500 2.50970 60 (A)--V 0.95702 2.48067 61 (A)--V 0.97320 2.55992 62 (A)--V 0.98466 2.60622 63 (A)--V 0.98964 2.27802 64 (A)--V 1.02300 2.61341 65 (A)--V 1.04130 2.18597 66 (A)--V 1.30187 2.29823 67 (A)--V 1.42156 2.56340 68 (A)--V 1.43260 2.58932 69 (A)--V 1.45720 2.44198 70 (A)--V 1.57801 2.58473 71 (A)--V 1.62244 2.81209 72 (A)--V 1.69881 2.72136 73 (A)--V 1.73598 2.96982 74 (A)--V 1.80334 3.05832 75 (A)--V 1.88459 3.12131 76 (A)--V 1.90079 3.17791 77 (A)--V 1.92165 3.26284 78 (A)--V 1.98110 3.24293 79 (A)--V 2.01023 3.31688 80 (A)--V 2.01748 3.29798 81 (A)--V 2.09077 3.36170 82 (A)--V 2.11660 3.41461 83 (A)--V 2.16491 3.56309 84 (A)--V 2.24515 3.58834 85 (A)--V 2.25752 3.61200 86 (A)--V 2.29101 3.65180 87 (A)--V 2.31528 3.66529 88 (A)--V 2.35369 3.69884 89 (A)--V 2.43098 3.83505 90 (A)--V 2.50598 4.04114 91 (A)--V 2.52246 3.86495 92 (A)--V 2.65088 4.23565 93 (A)--V 2.73686 4.27681 94 (A)--V 2.75789 4.33004 95 (A)--V 4.12983 10.15813 96 (A)--V 4.24504 10.28417 97 (A)--V 4.29156 10.29421 98 (A)--V 4.41447 10.36866 99 (A)--V 4.58014 10.46277 Total kinetic energy from orbitals= 1.957156304419D+02 Exact polarizability: 59.467 0.236 53.835 -0.192 -0.050 49.564 Approx polarizability: 71.228 0.697 70.780 -0.256 0.127 71.831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007653 -0.000005673 0.000005430 2 6 0.000006090 0.000004805 -0.000020462 3 6 0.000005588 -0.000006517 0.000009278 4 6 -0.000000294 0.000004229 -0.000003859 5 1 0.000001373 0.000000090 -0.000004199 6 1 -0.000000600 0.000001392 0.000006152 7 1 0.000003410 0.000001776 0.000006382 8 1 0.000000737 0.000002850 0.000007854 9 1 0.000008587 -0.000000227 0.000007173 10 1 -0.000003682 0.000004365 0.000002374 11 1 -0.000005359 0.000002741 -0.000001688 12 1 0.000002584 0.000001286 -0.000007471 13 1 -0.000001175 -0.000005527 -0.000002676 14 6 -0.000007425 -0.000005255 0.000000541 15 1 -0.000000708 -0.000000669 -0.000003899 16 1 -0.000000124 0.000000153 -0.000003736 17 1 -0.000001348 0.000000180 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020462 RMS 0.000005251 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 191.6190860359 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771242685 A.U. after 8 cycles Convg = 0.7061D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18422 -10.17285 -10.17275 -10.16990 -10.16425 Alpha occ. eigenvalues -- -0.80241 -0.72432 -0.67909 -0.61769 -0.55079 Alpha occ. eigenvalues -- -0.45928 -0.43806 -0.42331 -0.40466 -0.38162 Alpha occ. eigenvalues -- -0.37446 -0.35472 -0.34305 -0.31733 -0.31448 Alpha occ. eigenvalues -- -0.30864 Alpha virt. eigenvalues -- 0.08576 0.12319 0.13050 0.14309 0.15271 Alpha virt. eigenvalues -- 0.16316 0.17097 0.18170 0.18708 0.19221 Alpha virt. eigenvalues -- 0.21409 0.22702 0.23891 0.25720 0.26437 Alpha virt. eigenvalues -- 0.27719 0.49778 0.50634 0.52067 0.52730 Alpha virt. eigenvalues -- 0.54888 0.60996 0.62308 0.65105 0.66741 Alpha virt. eigenvalues -- 0.72578 0.73080 0.75563 0.80375 0.83711 Alpha virt. eigenvalues -- 0.87215 0.88657 0.89674 0.90704 0.91022 Alpha virt. eigenvalues -- 0.92256 0.92668 0.94344 0.95781 0.97289 Alpha virt. eigenvalues -- 0.98288 0.99187 1.02410 1.04193 1.30389 Alpha virt. eigenvalues -- 1.42130 1.43228 1.45453 1.57898 1.62383 Alpha virt. eigenvalues -- 1.69830 1.73636 1.80117 1.88493 1.90131 Alpha virt. eigenvalues -- 1.92234 1.98146 2.01110 2.01721 2.08915 Alpha virt. eigenvalues -- 2.11628 2.16562 2.24213 2.25436 2.29184 Alpha virt. eigenvalues -- 2.31879 2.35710 2.43084 2.50485 2.52127 Alpha virt. eigenvalues -- 2.65204 2.73605 2.75784 4.13036 4.24631 Alpha virt. eigenvalues -- 4.28832 4.41654 4.57939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112586 0.380256 -0.047847 0.004367 -0.000146 0.365890 2 C 0.380256 4.829957 0.397451 -0.039937 0.004076 -0.028888 3 C -0.047847 0.397451 4.980742 0.373226 -0.027029 0.004884 4 C 0.004367 -0.039937 0.373226 5.066312 0.373582 -0.000161 5 H -0.000146 0.004076 -0.027029 0.373582 0.566822 0.000002 6 H 0.365890 -0.028888 0.004884 -0.000161 0.000002 0.595564 7 H 0.369629 -0.029508 -0.004057 0.000010 -0.000004 -0.031100 8 H 0.370923 -0.033932 -0.005858 0.000011 0.000001 -0.033026 9 H -0.046301 0.378450 -0.048498 -0.004715 -0.000024 -0.003467 10 H -0.004889 -0.038474 0.372942 -0.038668 -0.003695 0.000015 11 H -0.004243 -0.039187 0.369295 -0.038889 -0.002350 -0.000095 12 H 0.000067 -0.004899 -0.036110 0.377332 -0.030558 0.000000 13 H 0.000028 -0.005464 -0.033323 0.378115 -0.030521 0.000002 14 C -0.054544 0.382088 -0.049749 -0.003659 0.000090 -0.003735 15 H -0.004617 -0.030236 0.005043 0.000057 0.000001 0.004489 16 H 0.005100 -0.028444 -0.004653 0.002246 -0.000091 -0.000049 17 H -0.005351 -0.035081 -0.005772 -0.000304 -0.000022 -0.000233 7 8 9 10 11 12 1 C 0.369629 0.370923 -0.046301 -0.004889 -0.004243 0.000067 2 C -0.029508 -0.033932 0.378450 -0.038474 -0.039187 -0.004899 3 C -0.004057 -0.005858 -0.048498 0.372942 0.369295 -0.036110 4 C 0.000010 0.000011 -0.004715 -0.038668 -0.038889 0.377332 5 H -0.000004 0.000001 -0.000024 -0.003695 -0.002350 -0.030558 6 H -0.031100 -0.033026 -0.003467 0.000015 -0.000095 0.000000 7 H 0.581883 -0.031774 -0.003320 0.005328 -0.000275 -0.000004 8 H -0.031774 0.588594 0.005928 -0.000294 0.005002 0.000009 9 H -0.003320 0.005928 0.643980 -0.003699 0.006649 0.005804 10 H 0.005328 -0.000294 -0.003699 0.615575 -0.038993 -0.003915 11 H -0.000275 0.005002 0.006649 -0.038993 0.619702 0.005329 12 H -0.000004 0.000009 0.005804 -0.003915 0.005329 0.577434 13 H 0.000002 0.000000 -0.000238 0.005135 -0.004658 -0.032770 14 C 0.005321 -0.005510 -0.048835 0.005748 -0.008337 -0.000589 15 H -0.000022 -0.000232 -0.003268 -0.000179 -0.000037 -0.000026 16 H -0.000182 -0.000041 -0.003352 -0.000024 -0.000068 0.000349 17 H -0.000047 0.004984 0.005972 -0.000015 0.005748 0.000076 13 14 15 16 17 1 C 0.000028 -0.054544 -0.004617 0.005100 -0.005351 2 C -0.005464 0.382088 -0.030236 -0.028444 -0.035081 3 C -0.033323 -0.049749 0.005043 -0.004653 -0.005772 4 C 0.378115 -0.003659 0.000057 0.002246 -0.000304 5 H -0.030521 0.000090 0.000001 -0.000091 -0.000022 6 H 0.000002 -0.003735 0.004489 -0.000049 -0.000233 7 H 0.000002 0.005321 -0.000022 -0.000182 -0.000047 8 H 0.000000 -0.005510 -0.000232 -0.000041 0.004984 9 H -0.000238 -0.048835 -0.003268 -0.003352 0.005972 10 H 0.005135 0.005748 -0.000179 -0.000024 -0.000015 11 H -0.004658 -0.008337 -0.000037 -0.000068 0.005748 12 H -0.032770 -0.000589 -0.000026 0.000349 0.000076 13 H 0.570984 0.002513 -0.000103 0.002864 0.000270 14 C 0.002513 5.110390 0.368363 0.372772 0.371054 15 H -0.000103 0.368363 0.592905 -0.030696 -0.032813 16 H 0.002864 0.372772 -0.030696 0.565595 -0.031242 17 H 0.000270 0.371054 -0.032813 -0.031242 0.587118 Mulliken atomic charges: 1 1 C -0.440911 2 C -0.058227 3 C -0.240689 4 C -0.448925 5 H 0.149865 6 H 0.129909 7 H 0.138121 8 H 0.135214 9 H 0.118933 10 H 0.128104 11 H 0.125408 12 H 0.142471 13 H 0.147163 14 C -0.443382 15 H 0.131371 16 H 0.149916 17 H 0.135659 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037668 2 C 0.060706 3 C 0.012823 4 C -0.009426 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.026436 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.078200 2 C 0.139586 3 C 0.124663 4 C 0.077264 5 H -0.030215 6 H -0.046897 7 H -0.034609 8 H -0.030376 9 H -0.081257 10 H -0.062408 11 H -0.056812 12 H -0.028278 13 H -0.022675 14 C 0.063336 15 H -0.039685 16 H -0.021093 17 H -0.028745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033682 2 C 0.058328 3 C 0.005444 4 C -0.003904 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.026186 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.8941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3131 Y= -0.0247 Z= -0.0474 Tot= 0.3176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2550 YY= -35.0413 ZZ= -34.5694 XY= 0.2169 XZ= -0.1515 YZ= 0.0571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2998 YY= -0.0860 ZZ= 0.3858 XY= 0.2169 XZ= -0.1515 YZ= 0.0571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0433 YYY= -1.0966 ZZZ= 0.2762 XYY= -1.3930 XXY= 0.4960 XXZ= -0.1554 XZZ= -0.1013 YZZ= 0.0030 YYZ= -0.7202 XYZ= -0.1257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -476.9645 YYYY= -227.1832 ZZZZ= -80.1187 XXXY= 6.8659 XXXZ= -4.6677 YYYX= -1.9231 YYYZ= 0.6753 ZZZX= 2.0870 ZZZY= 0.2311 XXYY= -116.9990 XXZZ= -92.3022 YYZZ= -52.5379 XXYZ= -1.2745 YYXZ= -1.2462 ZZXY= 0.3158 N-N= 1.916190860359D+02 E-N=-8.393789788553D+02 KE= 1.957155736396D+02 Exact polarizability: 59.486 0.262 53.825 -0.218 -0.052 49.573 Approx polarizability: 71.262 0.737 70.767 -0.294 0.123 71.850 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065736 -0.000021395 -0.000049260 2 6 -0.000230919 -0.000044497 0.000016950 3 6 -0.000213646 -0.000020673 0.000033408 4 6 -0.000018627 0.000026728 -0.000073877 5 1 0.000262491 0.000165208 -0.000120749 6 1 0.000295260 0.000147992 -0.000143318 7 1 -0.000066334 -0.000040475 0.000030777 8 1 -0.000055952 -0.000023869 0.000122859 9 1 0.000037022 -0.000001780 0.000063805 10 1 0.000034248 0.000007089 -0.000004174 11 1 0.000049124 -0.000005104 0.000038917 12 1 -0.000053527 -0.000049881 0.000097346 13 1 -0.000092489 -0.000092885 0.000028453 14 6 -0.000119326 0.000008781 -0.000032653 15 1 0.000216124 0.000149191 -0.000147514 16 1 0.000122692 -0.000206627 0.000083035 17 1 -0.000100404 0.000002196 0.000055996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295260 RMS 0.000109376 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 191.6190860359 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771201915 A.U. after 8 cycles Convg = 0.7087D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18166 -10.17682 -10.17552 -10.16621 -10.16358 Alpha occ. eigenvalues -- -0.80157 -0.72815 -0.67339 -0.62121 -0.54980 Alpha occ. eigenvalues -- -0.45944 -0.43795 -0.42375 -0.40552 -0.37951 Alpha occ. eigenvalues -- -0.37439 -0.35469 -0.34528 -0.31584 -0.31454 Alpha occ. eigenvalues -- -0.30891 Alpha virt. eigenvalues -- 0.08608 0.12178 0.13006 0.14035 0.15909 Alpha virt. eigenvalues -- 0.16211 0.17277 0.17623 0.18576 0.19658 Alpha virt. eigenvalues -- 0.21454 0.22402 0.24225 0.25927 0.26108 Alpha virt. eigenvalues -- 0.27723 0.49672 0.50710 0.52256 0.52767 Alpha virt. eigenvalues -- 0.54866 0.60456 0.62297 0.64861 0.66662 Alpha virt. eigenvalues -- 0.72979 0.73353 0.75702 0.80494 0.83497 Alpha virt. eigenvalues -- 0.87047 0.88465 0.89523 0.90841 0.91392 Alpha virt. eigenvalues -- 0.91911 0.93057 0.94642 0.95660 0.97241 Alpha virt. eigenvalues -- 0.98642 0.98847 1.02257 1.04082 1.29984 Alpha virt. eigenvalues -- 1.42174 1.43289 1.45988 1.57703 1.62104 Alpha virt. eigenvalues -- 1.69935 1.73557 1.80550 1.88397 1.90043 Alpha virt. eigenvalues -- 1.92082 1.98058 2.00913 2.01828 2.09225 Alpha virt. eigenvalues -- 2.11701 2.16417 2.24816 2.26060 2.29019 Alpha virt. eigenvalues -- 2.31176 2.35028 2.43118 2.50710 2.52368 Alpha virt. eigenvalues -- 2.64969 2.73756 2.75811 4.12907 4.24384 Alpha virt. eigenvalues -- 4.29484 4.41241 4.58092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101906 0.383571 -0.048041 0.004413 -0.000146 0.370678 2 C 0.383571 4.826869 0.396432 -0.039319 0.004085 -0.028487 3 C -0.048041 0.396432 4.985740 0.370347 -0.027520 0.004805 4 C 0.004413 -0.039319 0.370347 5.075778 0.369549 -0.000161 5 H -0.000146 0.004085 -0.027520 0.369549 0.591878 0.000002 6 H 0.370678 -0.028487 0.004805 -0.000161 0.000002 0.570555 7 H 0.369555 -0.030042 -0.004464 0.000014 -0.000004 -0.029674 8 H 0.372708 -0.034425 -0.006174 0.000018 0.000002 -0.031124 9 H -0.045422 0.378339 -0.049875 -0.005229 -0.000022 -0.003431 10 H -0.004559 -0.037593 0.372556 -0.039784 -0.003754 0.000005 11 H -0.003885 -0.038141 0.369010 -0.039850 -0.002344 -0.000093 12 H 0.000057 -0.004571 -0.035583 0.376097 -0.032367 -0.000001 13 H 0.000031 -0.005146 -0.032774 0.377218 -0.032310 0.000002 14 C -0.054301 0.382425 -0.050167 -0.003816 0.000093 -0.003732 15 H -0.004255 -0.029342 0.004998 0.000053 0.000001 0.004214 16 H 0.005127 -0.029237 -0.004873 0.001962 -0.000080 -0.000040 17 H -0.005107 -0.035031 -0.005978 -0.000316 -0.000023 -0.000226 7 8 9 10 11 12 1 C 0.369555 0.372708 -0.045422 -0.004559 -0.003885 0.000057 2 C -0.030042 -0.034425 0.378339 -0.037593 -0.038141 -0.004571 3 C -0.004464 -0.006174 -0.049875 0.372556 0.369010 -0.035583 4 C 0.000014 0.000018 -0.005229 -0.039784 -0.039850 0.376097 5 H -0.000004 0.000002 -0.000022 -0.003754 -0.002344 -0.032367 6 H -0.029674 -0.031124 -0.003431 0.000005 -0.000093 -0.000001 7 H 0.580623 -0.031589 -0.003380 0.005380 -0.000273 -0.000004 8 H -0.031589 0.580941 0.005854 -0.000310 0.004945 0.000009 9 H -0.003380 0.005854 0.646419 -0.003616 0.006667 0.005856 10 H 0.005380 -0.000310 -0.003616 0.617134 -0.038835 -0.003917 11 H -0.000273 0.004945 0.006667 -0.038835 0.618691 0.005394 12 H -0.000004 0.000009 0.005856 -0.003917 0.005394 0.584186 13 H 0.000001 0.000000 -0.000195 0.005195 -0.004633 -0.033203 14 C 0.005290 -0.005572 -0.048865 0.005718 -0.008040 -0.000568 15 H -0.000015 -0.000229 -0.003190 -0.000174 -0.000037 -0.000026 16 H -0.000187 -0.000037 -0.003444 -0.000045 -0.000081 0.000368 17 H -0.000046 0.004803 0.005958 -0.000013 0.005824 0.000079 13 14 15 16 17 1 C 0.000031 -0.054301 -0.004255 0.005127 -0.005107 2 C -0.005146 0.382425 -0.029342 -0.029237 -0.035031 3 C -0.032774 -0.050167 0.004998 -0.004873 -0.005978 4 C 0.377218 -0.003816 0.000053 0.001962 -0.000316 5 H -0.032310 0.000093 0.000001 -0.000080 -0.000023 6 H 0.000002 -0.003732 0.004214 -0.000040 -0.000226 7 H 0.000001 0.005290 -0.000015 -0.000187 -0.000046 8 H 0.000000 -0.005572 -0.000229 -0.000037 0.004803 9 H -0.000195 -0.048865 -0.003190 -0.003444 0.005958 10 H 0.005195 0.005718 -0.000174 -0.000045 -0.000013 11 H -0.004633 -0.008040 -0.000037 -0.000081 0.005824 12 H -0.033203 -0.000568 -0.000026 0.000368 0.000079 13 H 0.576396 0.002641 -0.000119 0.002843 0.000285 14 C 0.002641 5.109974 0.372575 0.368981 0.371657 15 H -0.000119 0.372575 0.570495 -0.030527 -0.031041 16 H 0.002843 0.368981 -0.030527 0.584492 -0.032464 17 H 0.000285 0.371657 -0.031041 -0.032464 0.583568 Mulliken atomic charges: 1 1 C -0.442331 2 C -0.060387 3 C -0.238440 4 C -0.446975 5 H 0.132960 6 H 0.146706 7 H 0.138816 8 H 0.140180 9 H 0.117577 10 H 0.126612 11 H 0.125681 12 H 0.138193 13 H 0.143766 14 C -0.444293 15 H 0.146619 16 H 0.137243 17 H 0.138073 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016629 2 C 0.057190 3 C 0.013853 4 C -0.032055 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.022358 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.072580 2 C 0.141966 3 C 0.123222 4 C 0.083356 5 H -0.047092 6 H -0.031108 7 H -0.032888 8 H -0.025547 9 H -0.083068 10 H -0.063044 11 H -0.055932 12 H -0.033003 13 H -0.025830 14 C 0.061549 15 H -0.026580 16 H -0.031932 17 H -0.026651 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016962 2 C 0.058899 3 C 0.004246 4 C -0.022568 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.023614 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.9090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2582 Y= -0.0224 Z= -0.0492 Tot= 0.2638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2957 YY= -35.0331 ZZ= -34.5569 XY= 0.2095 XZ= -0.1853 YZ= 0.0571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3338 YY= -0.0712 ZZ= 0.4050 XY= 0.2095 XZ= -0.1853 YZ= 0.0571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7383 YYY= -1.1359 ZZZ= 0.3690 XYY= -0.4706 XXY= 0.6838 XXZ= -0.3734 XZZ= 0.3748 YZZ= 0.0123 YYZ= -0.7361 XYZ= -0.2312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.3447 YYYY= -227.1641 ZZZZ= -80.0958 XXXY= 5.7102 XXXZ= -4.9721 YYYX= -1.4214 YYYZ= 0.6756 ZZZX= 2.0249 ZZZY= 0.2292 XXYY= -116.5153 XXZZ= -92.3017 YYZZ= -52.4636 XXYZ= -1.2248 YYXZ= -1.2738 ZZXY= 0.2719 N-N= 1.916190860359D+02 E-N=-8.393792553830D+02 KE= 1.957156979244D+02 Exact polarizability: 59.465 0.210 53.844 -0.165 -0.048 49.551 Approx polarizability: 71.224 0.658 70.799 -0.221 0.129 71.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039945 0.000020922 0.000060497 2 6 0.000259596 0.000042082 -0.000055211 3 6 0.000199859 -0.000001085 -0.000008768 4 6 0.000032103 -0.000011423 0.000060005 5 1 -0.000288439 -0.000178097 0.000120348 6 1 -0.000267643 -0.000137491 0.000148060 7 1 0.000067446 0.000037055 -0.000018902 8 1 0.000061751 0.000030104 -0.000102570 9 1 -0.000038948 -0.000014058 -0.000047828 10 1 -0.000030439 0.000001630 0.000004360 11 1 -0.000045176 0.000019397 -0.000041426 12 1 0.000058550 0.000040580 -0.000113520 13 1 0.000081815 0.000093008 -0.000032918 14 6 0.000101052 -0.000011951 0.000036906 15 1 -0.000196049 -0.000143413 0.000134712 16 1 -0.000136152 0.000210607 -0.000093274 17 1 0.000100729 0.000002133 -0.000050470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288439 RMS 0.000108708 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 191.6190860359 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771229669 A.U. after 8 cycles Convg = 0.5819D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18296 -10.17333 -10.17163 -10.16970 -10.16611 Alpha occ. eigenvalues -- -0.80177 -0.72591 -0.67726 -0.61883 -0.55027 Alpha occ. eigenvalues -- -0.45912 -0.43832 -0.42317 -0.40424 -0.37994 Alpha occ. eigenvalues -- -0.37744 -0.35446 -0.34356 -0.31654 -0.31465 Alpha occ. eigenvalues -- -0.30859 Alpha virt. eigenvalues -- 0.08603 0.12275 0.13034 0.14221 0.15546 Alpha virt. eigenvalues -- 0.16318 0.17030 0.17928 0.18760 0.19423 Alpha virt. eigenvalues -- 0.21543 0.22363 0.23985 0.25869 0.26280 Alpha virt. eigenvalues -- 0.27728 0.49768 0.50704 0.52186 0.52606 Alpha virt. eigenvalues -- 0.54849 0.60701 0.62387 0.65042 0.66668 Alpha virt. eigenvalues -- 0.72765 0.73179 0.75709 0.80490 0.83489 Alpha virt. eigenvalues -- 0.87226 0.88577 0.89481 0.90807 0.91273 Alpha virt. eigenvalues -- 0.91957 0.92837 0.94523 0.95689 0.97376 Alpha virt. eigenvalues -- 0.98626 0.98955 1.02092 1.04165 1.30095 Alpha virt. eigenvalues -- 1.42190 1.43247 1.45846 1.57726 1.62288 Alpha virt. eigenvalues -- 1.69927 1.73513 1.80312 1.88533 1.90121 Alpha virt. eigenvalues -- 1.92190 1.98026 2.01092 2.01786 2.09023 Alpha virt. eigenvalues -- 2.11593 2.16535 2.24466 2.25807 2.29051 Alpha virt. eigenvalues -- 2.31530 2.35383 2.43112 2.50609 2.52223 Alpha virt. eigenvalues -- 2.65100 2.73664 2.75867 4.12987 4.24488 Alpha virt. eigenvalues -- 4.29109 4.41492 4.58038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103286 0.383419 -0.048004 0.004368 -0.000143 0.367544 2 C 0.383419 4.828156 0.397540 -0.039592 0.004041 -0.029107 3 C -0.048004 0.397540 4.980247 0.371224 -0.026865 0.004859 4 C 0.004368 -0.039592 0.371224 5.072638 0.372977 -0.000164 5 H -0.000143 0.004041 -0.026865 0.372977 0.572614 0.000002 6 H 0.367544 -0.029107 0.004859 -0.000164 0.000002 0.586971 7 H 0.372027 -0.029421 -0.004161 0.000018 -0.000004 -0.029866 8 H 0.372245 -0.034395 -0.006003 0.000017 0.000002 -0.032398 9 H -0.045438 0.378319 -0.048824 -0.005010 -0.000023 -0.003496 10 H -0.004528 -0.037587 0.375360 -0.038644 -0.003685 0.000015 11 H -0.004000 -0.038849 0.369499 -0.039636 -0.002302 -0.000094 12 H 0.000059 -0.004741 -0.035607 0.376568 -0.030935 0.000000 13 H 0.000026 -0.005411 -0.033425 0.375482 -0.031787 0.000002 14 C -0.054522 0.380205 -0.049867 -0.003827 0.000088 -0.003915 15 H -0.004366 -0.029730 0.005025 0.000054 0.000001 0.004422 16 H 0.005141 -0.028821 -0.004720 0.002109 -0.000092 -0.000045 17 H -0.005068 -0.034690 -0.005751 -0.000306 -0.000023 -0.000231 7 8 9 10 11 12 1 C 0.372027 0.372245 -0.045438 -0.004528 -0.004000 0.000059 2 C -0.029421 -0.034395 0.378319 -0.037587 -0.038849 -0.004741 3 C -0.004161 -0.006003 -0.048824 0.375360 0.369499 -0.035607 4 C 0.000018 0.000017 -0.005010 -0.038644 -0.039636 0.376568 5 H -0.000004 0.000002 -0.000023 -0.003685 -0.002302 -0.030935 6 H -0.029866 -0.032398 -0.003496 0.000015 -0.000094 0.000000 7 H 0.568235 -0.030786 -0.003323 0.005167 -0.000272 -0.000004 8 H -0.030786 0.583301 0.005869 -0.000304 0.004897 0.000009 9 H -0.003323 0.005869 0.645124 -0.003648 0.006643 0.005875 10 H 0.005167 -0.000304 -0.003648 0.602654 -0.037941 -0.003883 11 H -0.000272 0.004897 0.006643 -0.037941 0.617995 0.005355 12 H -0.000004 0.000009 0.005875 -0.003883 0.005355 0.580974 13 H 0.000002 0.000000 -0.000219 0.005157 -0.004689 -0.033819 14 C 0.005269 -0.005709 -0.049555 0.005706 -0.008408 -0.000583 15 H -0.000022 -0.000232 -0.003208 -0.000175 -0.000036 -0.000026 16 H -0.000183 -0.000037 -0.003380 -0.000033 -0.000065 0.000370 17 H -0.000048 0.004922 0.006002 -0.000017 0.005833 0.000080 13 14 15 16 17 1 C 0.000026 -0.054522 -0.004366 0.005141 -0.005068 2 C -0.005411 0.380205 -0.029730 -0.028821 -0.034690 3 C -0.033425 -0.049867 0.005025 -0.004720 -0.005751 4 C 0.375482 -0.003827 0.000054 0.002109 -0.000306 5 H -0.031787 0.000088 0.000001 -0.000092 -0.000023 6 H 0.000002 -0.003915 0.004422 -0.000045 -0.000231 7 H 0.000002 0.005269 -0.000022 -0.000183 -0.000048 8 H 0.000000 -0.005709 -0.000232 -0.000037 0.004922 9 H -0.000219 -0.049555 -0.003208 -0.003380 0.006002 10 H 0.005157 0.005706 -0.000175 -0.000033 -0.000017 11 H -0.004689 -0.008408 -0.000036 -0.000065 0.005833 12 H -0.033819 -0.000583 -0.000026 0.000370 0.000080 13 H 0.585765 0.002498 -0.000111 0.002858 0.000290 14 C 0.002498 5.116304 0.369339 0.369360 0.370615 15 H -0.000111 0.369339 0.588828 -0.031596 -0.032367 16 H 0.002858 0.369360 -0.031596 0.583872 -0.032421 17 H 0.000290 0.370615 -0.032367 -0.032421 0.587932 Mulliken atomic charges: 1 1 C -0.442046 2 C -0.059334 3 C -0.240528 4 C -0.448275 5 H 0.146133 6 H 0.135499 7 H 0.147374 8 H 0.138602 9 H 0.118292 10 H 0.136385 11 H 0.126070 12 H 0.140309 13 H 0.137384 14 C -0.442998 15 H 0.134201 16 H 0.137683 17 H 0.135249 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020570 2 C 0.058958 3 C 0.021927 4 C -0.024450 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.035865 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.073706 2 C 0.140990 3 C 0.120994 4 C 0.081051 5 H -0.034971 6 H -0.040867 7 H -0.026046 8 H -0.026952 9 H -0.082065 10 H -0.055002 11 H -0.055393 12 H -0.030871 13 H -0.030839 14 C 0.065355 15 H -0.037817 16 H -0.031737 17 H -0.029537 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020158 2 C 0.058925 3 C 0.010599 4 C -0.015629 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.033736 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0285 Y= -0.2819 Z= -0.0481 Tot= 0.2874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2720 YY= -35.0333 ZZ= -34.5640 XY= 0.2011 XZ= -0.1697 YZ= 0.0643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3156 YY= -0.0768 ZZ= 0.3924 XY= 0.2011 XZ= -0.1697 YZ= 0.0643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2253 YYY= -2.3905 ZZZ= 0.3273 XYY= -0.8803 XXY= -0.1149 XXZ= -0.2104 XZZ= 0.1312 YZZ= -0.1636 YYZ= -0.7689 XYZ= -0.1338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -477.8778 YYYY= -227.4089 ZZZZ= -80.1077 XXXY= 6.4656 XXXZ= -4.8141 YYYX= -2.1066 YYYZ= 0.7515 ZZZX= 2.0416 ZZZY= 0.2015 XXYY= -116.6143 XXZZ= -92.2937 YYZZ= -52.5182 XXYZ= -1.2514 YYXZ= -1.3056 ZZXY= 0.2551 N-N= 1.916190860359D+02 E-N=-8.393790159939D+02 KE= 1.957155385011D+02 Exact polarizability: 59.494 0.226 53.792 -0.193 -0.067 49.566 Approx polarizability: 71.274 0.679 70.729 -0.261 0.102 71.837 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063660 -0.000104114 0.000026716 2 6 0.000037046 -0.000310715 -0.000044029 3 6 -0.000021088 -0.000190505 0.000000205 4 6 -0.000054689 -0.000201458 -0.000026951 5 1 0.000125089 -0.000006869 -0.000091639 6 1 0.000077034 -0.000025479 -0.000071398 7 1 0.000035919 0.000304351 0.000124611 8 1 -0.000029752 -0.000085485 -0.000031230 9 1 -0.000004565 0.000046790 0.000014499 10 1 -0.000005757 0.000367065 0.000100288 11 1 -0.000010835 -0.000069835 -0.000044867 12 1 -0.000023847 -0.000087710 -0.000022849 13 1 -0.000031907 0.000285023 0.000111183 14 6 -0.000018278 0.000007880 -0.000031714 15 1 0.000214678 0.000020628 -0.000064440 16 1 -0.000237013 0.000096780 -0.000027075 17 1 0.000011627 -0.000046347 0.000078690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367065 RMS 0.000120079 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 191.6190860359 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771194813 A.U. after 8 cycles Convg = 0.6124D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18291 -10.17633 -10.17022 -10.17007 -10.16448 Alpha occ. eigenvalues -- -0.80207 -0.72663 -0.67517 -0.62005 -0.55039 Alpha occ. eigenvalues -- -0.45930 -0.43746 -0.42368 -0.40608 -0.37879 Alpha occ. eigenvalues -- -0.37385 -0.35479 -0.34476 -0.31680 -0.31476 Alpha occ. eigenvalues -- -0.30916 Alpha virt. eigenvalues -- 0.08629 0.12212 0.13042 0.14212 0.15539 Alpha virt. eigenvalues -- 0.16356 0.17388 0.17839 0.18450 0.19394 Alpha virt. eigenvalues -- 0.21299 0.22727 0.24119 0.25796 0.26253 Alpha virt. eigenvalues -- 0.27685 0.49710 0.50643 0.52275 0.52753 Alpha virt. eigenvalues -- 0.54916 0.60739 0.62233 0.64895 0.66733 Alpha virt. eigenvalues -- 0.72792 0.73257 0.75554 0.80386 0.83729 Alpha virt. eigenvalues -- 0.87081 0.88629 0.89756 0.90661 0.91134 Alpha virt. eigenvalues -- 0.92144 0.92864 0.94496 0.95719 0.97264 Alpha virt. eigenvalues -- 0.98286 0.99006 1.02534 1.04104 1.30279 Alpha virt. eigenvalues -- 1.42120 1.43272 1.45595 1.57874 1.62199 Alpha virt. eigenvalues -- 1.69834 1.73680 1.80353 1.88382 1.90038 Alpha virt. eigenvalues -- 1.92138 1.98188 2.00950 2.01718 2.09127 Alpha virt. eigenvalues -- 2.11724 2.16445 2.24551 2.25693 2.29160 Alpha virt. eigenvalues -- 2.31527 2.35355 2.43086 2.50585 2.52271 Alpha virt. eigenvalues -- 2.65075 2.73709 2.75709 4.12973 4.24505 Alpha virt. eigenvalues -- 4.29215 4.41402 4.57990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111002 0.380585 -0.047878 0.004413 -0.000149 0.369246 2 C 0.380585 4.828545 0.396533 -0.039658 0.004123 -0.028286 3 C -0.047878 0.396533 4.985905 0.372659 -0.027702 0.004833 4 C 0.004413 -0.039658 0.372659 5.069059 0.370329 -0.000158 5 H -0.000149 0.004123 -0.027702 0.370329 0.585843 0.000002 6 H 0.369246 -0.028286 0.004833 -0.000158 0.000002 0.578854 7 H 0.366923 -0.030121 -0.004366 0.000006 -0.000004 -0.030902 8 H 0.371416 -0.033962 -0.006040 0.000012 0.000002 -0.031741 9 H -0.046291 0.378484 -0.049555 -0.004938 -0.000025 -0.003406 10 H -0.004932 -0.038469 0.369916 -0.039810 -0.003763 0.000005 11 H -0.004135 -0.038483 0.368842 -0.039101 -0.002395 -0.000094 12 H 0.000065 -0.004737 -0.036083 0.376900 -0.031979 0.000000 13 H 0.000033 -0.005200 -0.032674 0.379692 -0.031027 0.000002 14 C -0.054326 0.384027 -0.050060 -0.003648 0.000095 -0.003553 15 H -0.004497 -0.029839 0.005017 0.000056 0.000001 0.004279 16 H 0.005086 -0.028842 -0.004801 0.002098 -0.000079 -0.000045 17 H -0.005386 -0.035419 -0.006000 -0.000315 -0.000023 -0.000229 7 8 9 10 11 12 1 C 0.366923 0.371416 -0.046291 -0.004932 -0.004135 0.000065 2 C -0.030121 -0.033962 0.378484 -0.038469 -0.038483 -0.004737 3 C -0.004366 -0.006040 -0.049555 0.369916 0.368842 -0.036083 4 C 0.000006 0.000012 -0.004938 -0.039810 -0.039101 0.376900 5 H -0.000004 0.000002 -0.000025 -0.003763 -0.002395 -0.031979 6 H -0.030902 -0.031741 -0.003406 0.000005 -0.000094 0.000000 7 H 0.594586 -0.032583 -0.003373 0.005542 -0.000275 -0.000004 8 H -0.032583 0.586199 0.005912 -0.000300 0.005047 0.000009 9 H -0.003373 0.005912 0.645263 -0.003661 0.006671 0.005778 10 H 0.005542 -0.000300 -0.003661 0.630360 -0.039885 -0.003947 11 H -0.000275 0.005047 0.006671 -0.039885 0.620365 0.005367 12 H -0.000004 0.000009 0.005778 -0.003947 0.005367 0.580603 13 H 0.000001 0.000000 -0.000214 0.005170 -0.004601 -0.032155 14 C 0.005338 -0.005365 -0.048130 0.005755 -0.007959 -0.000573 15 H -0.000014 -0.000229 -0.003250 -0.000179 -0.000038 -0.000025 16 H -0.000186 -0.000040 -0.003415 -0.000035 -0.000083 0.000346 17 H -0.000045 0.004865 0.005930 -0.000011 0.005739 0.000075 13 14 15 16 17 1 C 0.000033 -0.054326 -0.004497 0.005086 -0.005386 2 C -0.005200 0.384027 -0.029839 -0.028842 -0.035419 3 C -0.032674 -0.050060 0.005017 -0.004801 -0.006000 4 C 0.379692 -0.003648 0.000056 0.002098 -0.000315 5 H -0.031027 0.000095 0.000001 -0.000079 -0.000023 6 H 0.000002 -0.003553 0.004279 -0.000045 -0.000229 7 H 0.000001 0.005338 -0.000014 -0.000186 -0.000045 8 H 0.000000 -0.005365 -0.000229 -0.000040 0.004865 9 H -0.000214 -0.048130 -0.003250 -0.003415 0.005930 10 H 0.005170 0.005755 -0.000179 -0.000035 -0.000011 11 H -0.004601 -0.007959 -0.000038 -0.000083 0.005739 12 H -0.032155 -0.000573 -0.000025 0.000346 0.000075 13 H 0.561838 0.002651 -0.000111 0.002841 0.000265 14 C 0.002651 5.104340 0.371678 0.372394 0.372061 15 H -0.000111 0.371678 0.574471 -0.029649 -0.031483 16 H 0.002841 0.372394 -0.029649 0.566231 -0.031290 17 H 0.000265 0.372061 -0.031483 -0.031290 0.582789 Mulliken atomic charges: 1 1 C -0.441172 2 C -0.059281 3 C -0.238546 4 C -0.447595 5 H 0.136753 6 H 0.141193 7 H 0.129478 8 H 0.136799 9 H 0.118220 10 H 0.118243 11 H 0.125020 12 H 0.140362 13 H 0.153487 14 C -0.444723 15 H 0.143812 16 H 0.149472 17 H 0.138478 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033703 2 C 0.058939 3 C 0.004718 4 C -0.016993 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.012961 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.077084 2 C 0.140564 3 C 0.126979 4 C 0.079557 5 H -0.042241 6 H -0.037038 7 H -0.041545 8 H -0.028968 9 H -0.082259 10 H -0.070543 11 H -0.057356 12 H -0.030406 13 H -0.017733 14 C 0.059469 15 H -0.028421 16 H -0.021286 17 H -0.025858 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030467 2 C 0.058306 3 C -0.000920 4 C -0.010824 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.016095 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.9055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0263 Y= 0.2352 Z= -0.0486 Tot= 0.2416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2751 YY= -35.0439 ZZ= -34.5620 XY= 0.2264 XZ= -0.1674 YZ= 0.0491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3148 YY= -0.0836 ZZ= 0.3983 XY= 0.2264 XZ= -0.1674 YZ= 0.0491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4699 YYY= 0.1625 ZZZ= 0.3176 XYY= -0.9838 XXY= 1.2936 XXZ= -0.3193 XZZ= 0.1423 YZZ= 0.1789 YYZ= -0.6869 XYZ= -0.2234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.3709 YYYY= -226.9636 ZZZZ= -80.1053 XXXY= 6.1206 XXXZ= -4.8318 YYYX= -1.2319 YYYZ= 0.5953 ZZZX= 2.0702 ZZZY= 0.2572 XXYY= -116.9026 XXZZ= -92.3060 YYZZ= -52.4850 XXYZ= -1.2507 YYXZ= -1.2138 ZZXY= 0.3333 N-N= 1.916190860359D+02 E-N=-8.393792018811D+02 KE= 1.957157052234D+02 Exact polarizability: 59.442 0.246 53.883 -0.189 -0.031 49.557 Approx polarizability: 71.188 0.715 70.848 -0.252 0.154 71.826 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048587 0.000132115 -0.000014950 2 6 -0.000014938 0.000283949 0.000005689 3 6 0.000007183 0.000199791 0.000024924 4 6 0.000067270 0.000190918 0.000012962 5 1 -0.000123946 -0.000004178 0.000087233 6 1 -0.000078110 0.000034108 0.000080410 7 1 -0.000033432 -0.000336317 -0.000115038 8 1 0.000029918 0.000086165 0.000049142 9 1 0.000006247 -0.000057625 0.000002382 10 1 0.000008523 -0.000386614 -0.000100122 11 1 0.000013792 0.000077758 0.000040752 12 1 0.000032098 0.000083059 0.000010498 13 1 0.000020188 -0.000265213 -0.000114837 14 6 0.000006499 0.000004964 0.000032586 15 1 -0.000207703 -0.000011102 0.000052055 16 1 0.000231652 -0.000082518 0.000016725 17 1 -0.000013828 0.000050740 -0.000070411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386614 RMS 0.000120126 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 191.6190860359 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771240590 A.U. after 8 cycles Convg = 0.5501D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18231 -10.17547 -10.16960 -10.16838 -10.16815 Alpha occ. eigenvalues -- -0.80183 -0.72624 -0.67636 -0.61947 -0.55032 Alpha occ. eigenvalues -- -0.45916 -0.43780 -0.42332 -0.40507 -0.37981 Alpha occ. eigenvalues -- -0.37577 -0.35464 -0.34421 -0.31660 -0.31477 Alpha occ. eigenvalues -- -0.30886 Alpha virt. eigenvalues -- 0.08648 0.12234 0.13034 0.14196 0.15617 Alpha virt. eigenvalues -- 0.16316 0.17196 0.17891 0.18458 0.19520 Alpha virt. eigenvalues -- 0.21434 0.22512 0.24026 0.25831 0.26276 Alpha virt. eigenvalues -- 0.27686 0.49748 0.50667 0.52230 0.52662 Alpha virt. eigenvalues -- 0.54883 0.60717 0.62336 0.64967 0.66692 Alpha virt. eigenvalues -- 0.72796 0.73237 0.75638 0.80441 0.83610 Alpha virt. eigenvalues -- 0.87209 0.88623 0.89624 0.90736 0.91202 Alpha virt. eigenvalues -- 0.91956 0.92773 0.94571 0.95666 0.97331 Alpha virt. eigenvalues -- 0.98440 0.98950 1.02309 1.04146 1.30188 Alpha virt. eigenvalues -- 1.42163 1.43260 1.45679 1.57791 1.62246 Alpha virt. eigenvalues -- 1.69913 1.73591 1.80350 1.88467 1.90092 Alpha virt. eigenvalues -- 1.92161 1.98104 2.01018 2.01759 2.09078 Alpha virt. eigenvalues -- 2.11657 2.16495 2.24494 2.25742 2.29062 Alpha virt. eigenvalues -- 2.31541 2.35370 2.43099 2.50623 2.52243 Alpha virt. eigenvalues -- 2.65080 2.73695 2.75796 4.12982 4.24508 Alpha virt. eigenvalues -- 4.29140 4.41426 4.58041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107334 0.381692 -0.047887 0.004382 -0.000148 0.369534 2 C 0.381692 4.826969 0.396799 -0.039692 0.004105 -0.028420 3 C -0.047887 0.396799 4.984554 0.372325 -0.027573 0.004813 4 C 0.004382 -0.039692 0.372325 5.069793 0.370676 -0.000158 5 H -0.000148 0.004105 -0.027573 0.370676 0.584126 0.000002 6 H 0.369534 -0.028420 0.004813 -0.000158 0.000002 0.577312 7 H 0.370463 -0.029553 -0.004189 0.000011 -0.000004 -0.029648 8 H 0.369319 -0.034661 -0.006213 0.000013 0.000002 -0.032561 9 H -0.045057 0.380972 -0.048562 -0.004827 -0.000019 -0.003426 10 H -0.004667 -0.037743 0.373331 -0.038811 -0.003770 0.000012 11 H -0.004152 -0.039096 0.366303 -0.040027 -0.002340 -0.000099 12 H 0.000064 -0.004555 -0.035309 0.378985 -0.030887 0.000000 13 H 0.000032 -0.005350 -0.033447 0.377081 -0.032083 0.000002 14 C -0.054534 0.382007 -0.049960 -0.003709 0.000091 -0.003628 15 H -0.004318 -0.029535 0.004999 0.000054 0.000001 0.004300 16 H 0.005097 -0.028589 -0.004681 0.002065 -0.000087 -0.000044 17 H -0.005356 -0.035483 -0.006075 -0.000313 -0.000023 -0.000232 7 8 9 10 11 12 1 C 0.370463 0.369319 -0.045057 -0.004667 -0.004152 0.000064 2 C -0.029553 -0.034661 0.380972 -0.037743 -0.039096 -0.004555 3 C -0.004189 -0.006213 -0.048562 0.373331 0.366303 -0.035309 4 C 0.000011 0.000013 -0.004827 -0.038811 -0.040027 0.378985 5 H -0.000004 0.000002 -0.000019 -0.003770 -0.002340 -0.030887 6 H -0.029648 -0.032561 -0.003426 0.000012 -0.000099 0.000000 7 H 0.576983 -0.032256 -0.003327 0.005328 -0.000276 -0.000004 8 H -0.032256 0.597454 0.005888 -0.000306 0.005143 0.000009 9 H -0.003327 0.005888 0.631177 -0.003640 0.006657 0.005627 10 H 0.005328 -0.000306 -0.003640 0.613725 -0.039638 -0.003878 11 H -0.000276 0.005143 0.006657 -0.039638 0.632814 0.005356 12 H -0.000004 0.000009 0.005627 -0.003878 0.005356 0.567935 13 H 0.000001 0.000000 -0.000219 0.005175 -0.004707 -0.032391 14 C 0.005280 -0.005701 -0.048103 0.005729 -0.008390 -0.000572 15 H -0.000017 -0.000233 -0.003210 -0.000174 -0.000041 -0.000025 16 H -0.000182 -0.000041 -0.003371 -0.000035 -0.000073 0.000355 17 H -0.000050 0.005048 0.005965 -0.000017 0.005982 0.000077 13 14 15 16 17 1 C 0.000032 -0.054534 -0.004318 0.005097 -0.005356 2 C -0.005350 0.382007 -0.029535 -0.028589 -0.035483 3 C -0.033447 -0.049960 0.004999 -0.004681 -0.006075 4 C 0.377081 -0.003709 0.000054 0.002065 -0.000313 5 H -0.032083 0.000091 0.000001 -0.000087 -0.000023 6 H 0.000002 -0.003628 0.004300 -0.000044 -0.000232 7 H 0.000001 0.005280 -0.000017 -0.000182 -0.000050 8 H 0.000000 -0.005701 -0.000233 -0.000041 0.005048 9 H -0.000219 -0.048103 -0.003210 -0.003371 0.005965 10 H 0.005175 0.005729 -0.000174 -0.000035 -0.000017 11 H -0.004707 -0.008390 -0.000041 -0.000073 0.005982 12 H -0.032391 -0.000572 -0.000025 0.000355 0.000077 13 H 0.577686 0.002599 -0.000109 0.002850 0.000279 14 C 0.002599 5.110900 0.371609 0.371552 0.368747 15 H -0.000109 0.371609 0.576507 -0.029982 -0.032439 16 H 0.002850 0.371552 -0.029982 0.571718 -0.032487 17 H 0.000279 0.368747 -0.032439 -0.032487 0.598234 Mulliken atomic charges: 1 1 C -0.441797 2 C -0.059867 3 C -0.239228 4 C -0.447848 5 H 0.137931 6 H 0.142241 7 H 0.141439 8 H 0.129098 9 H 0.127474 10 H 0.129380 11 H 0.116585 12 H 0.149214 13 H 0.142600 14 C -0.443916 15 H 0.142615 16 H 0.145935 17 H 0.128144 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029018 2 C 0.067607 3 C 0.006736 4 C -0.018103 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.027222 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.076035 2 C 0.136924 3 C 0.126690 4 C 0.079390 5 H -0.041320 6 H -0.035961 7 H -0.031522 8 H -0.034542 9 H -0.074552 10 H -0.061627 11 H -0.063435 12 H -0.023614 13 H -0.026213 14 C 0.063480 15 H -0.030424 16 H -0.024930 17 H -0.034378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025989 2 C 0.062372 3 C 0.001628 4 C -0.011758 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.026252 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.8973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0265 Y= -0.0232 Z= -0.2865 Tot= 0.2887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2571 YY= -35.0261 ZZ= -34.5869 XY= 0.2132 XZ= -0.1748 YZ= 0.0560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3004 YY= -0.0694 ZZ= 0.3698 XY= 0.2132 XZ= -0.1748 YZ= 0.0560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4944 YYY= -1.1580 ZZZ= -0.3885 XYY= -0.8860 XXY= 0.6497 XXZ= -0.8971 XZZ= 0.0221 YZZ= 0.0085 YYZ= -1.0326 XYZ= -0.1848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.0243 YYYY= -226.9236 ZZZZ= -80.2076 XXXY= 6.2896 XXXZ= -4.6506 YYYX= -1.6853 YYYZ= 0.5425 ZZZX= 2.0705 ZZZY= 0.2377 XXYY= -116.7380 XXZZ= -92.2337 YYZZ= -52.6513 XXYZ= -1.1239 YYXZ= -1.4169 ZZXY= 0.2639 N-N= 1.916190860359D+02 E-N=-8.393782397658D+02 KE= 1.957154386001D+02 Exact polarizability: 59.440 0.234 53.815 -0.180 -0.045 49.603 Approx polarizability: 71.192 0.694 70.759 -0.238 0.135 71.907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020272 -0.000015165 -0.000262708 2 6 0.000014987 -0.000034184 -0.000258065 3 6 -0.000053337 -0.000034871 -0.000303391 4 6 0.000027233 -0.000022312 -0.000227742 5 1 -0.000099387 -0.000089258 -0.000056703 6 1 -0.000116498 -0.000090895 -0.000027325 7 1 0.000041656 0.000108952 -0.000056303 8 1 0.000008875 0.000025865 0.000323119 9 1 0.000082288 0.000000545 0.000369655 10 1 -0.000005849 0.000070485 -0.000051752 11 1 0.000097176 0.000018828 0.000357371 12 1 0.000001123 -0.000008279 0.000296097 13 1 0.000021833 0.000100185 -0.000053069 14 6 -0.000019761 0.000061581 -0.000256555 15 1 -0.000130220 -0.000033063 -0.000040286 16 1 0.000081251 -0.000019535 -0.000073092 17 1 0.000028358 -0.000038880 0.000320748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369655 RMS 0.000143439 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6190860359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 191.6190860359 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -197.771168635 A.U. after 8 cycles Convg = 0.5386D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18356 -10.17419 -10.17018 -10.16818 -10.16773 Alpha occ. eigenvalues -- -0.80195 -0.72624 -0.67609 -0.61945 -0.55037 Alpha occ. eigenvalues -- -0.45918 -0.43782 -0.42346 -0.40521 -0.37890 Alpha occ. eigenvalues -- -0.37548 -0.35475 -0.34418 -0.31682 -0.31470 Alpha occ. eigenvalues -- -0.30896 Alpha virt. eigenvalues -- 0.08609 0.12260 0.13068 0.14231 0.15518 Alpha virt. eigenvalues -- 0.16292 0.17256 0.17865 0.18709 0.19351 Alpha virt. eigenvalues -- 0.21398 0.22536 0.24092 0.25827 0.26250 Alpha virt. eigenvalues -- 0.27715 0.49741 0.50682 0.52238 0.52693 Alpha virt. eigenvalues -- 0.54881 0.60721 0.62282 0.64973 0.66699 Alpha virt. eigenvalues -- 0.72760 0.73197 0.75625 0.80437 0.83613 Alpha virt. eigenvalues -- 0.87097 0.88586 0.89632 0.90759 0.91221 Alpha virt. eigenvalues -- 0.92145 0.92903 0.94428 0.95731 0.97320 Alpha virt. eigenvalues -- 0.98498 0.98979 1.02294 1.04118 1.30186 Alpha virt. eigenvalues -- 1.42148 1.43260 1.45761 1.57809 1.62241 Alpha virt. eigenvalues -- 1.69848 1.73603 1.80316 1.88449 1.90066 Alpha virt. eigenvalues -- 1.92168 1.98114 2.01027 2.01737 2.09074 Alpha virt. eigenvalues -- 2.11661 2.16485 2.24536 2.25760 2.29139 Alpha virt. eigenvalues -- 2.31513 2.35366 2.43095 2.50571 2.52248 Alpha virt. eigenvalues -- 2.65094 2.73675 2.75780 4.12983 4.24499 Alpha virt. eigenvalues -- 4.29170 4.41466 4.57986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106791 0.382452 -0.048005 0.004398 -0.000144 0.367243 2 C 0.382452 4.829400 0.397355 -0.039554 0.004059 -0.028971 3 C -0.048005 0.397355 4.981463 0.371591 -0.026993 0.004878 4 C 0.004398 -0.039554 0.371591 5.071887 0.372659 -0.000164 5 H -0.000144 0.004059 -0.026993 0.372659 0.574297 0.000002 6 H 0.367243 -0.028971 0.004878 -0.000164 0.000002 0.588536 7 H 0.368717 -0.029998 -0.004335 0.000013 -0.000004 -0.031127 8 H 0.374151 -0.033701 -0.005831 0.000016 0.000002 -0.031573 9 H -0.046673 0.375604 -0.049807 -0.005124 -0.000029 -0.003472 10 H -0.004786 -0.038324 0.372195 -0.039641 -0.003679 0.000009 11 H -0.003982 -0.038234 0.371815 -0.038715 -0.002355 -0.000089 12 H 0.000061 -0.004928 -0.036385 0.374263 -0.032023 0.000000 13 H 0.000027 -0.005262 -0.032651 0.378266 -0.030741 0.000002 14 C -0.054311 0.382557 -0.049960 -0.003768 0.000092 -0.003841 15 H -0.004550 -0.030043 0.005043 0.000055 0.000001 0.004397 16 H 0.005130 -0.029085 -0.004844 0.002142 -0.000084 -0.000046 17 H -0.005103 -0.034631 -0.005682 -0.000307 -0.000022 -0.000227 7 8 9 10 11 12 1 C 0.368717 0.374151 -0.046673 -0.004786 -0.003982 0.000061 2 C -0.029998 -0.033701 0.375604 -0.038324 -0.038234 -0.004928 3 C -0.004335 -0.005831 -0.049807 0.372195 0.371815 -0.036385 4 C 0.000013 0.000016 -0.005124 -0.039641 -0.038715 0.374263 5 H -0.000004 0.000002 -0.000029 -0.003679 -0.002355 -0.032023 6 H -0.031127 -0.031573 -0.003472 0.000009 -0.000089 0.000000 7 H 0.585540 -0.031103 -0.003370 0.005373 -0.000271 -0.000004 8 H -0.031103 0.572296 0.005891 -0.000298 0.004806 0.000009 9 H -0.003370 0.005891 0.659522 -0.003671 0.006655 0.006034 10 H 0.005373 -0.000298 -0.003671 0.618954 -0.038181 -0.003952 11 H -0.000271 0.004806 0.006655 -0.038181 0.605845 0.005364 12 H -0.000004 0.000009 0.006034 -0.003952 0.005364 0.593932 13 H 0.000002 0.000000 -0.000213 0.005153 -0.004582 -0.033578 14 C 0.005328 -0.005382 -0.049586 0.005735 -0.007985 -0.000585 15 H -0.000020 -0.000228 -0.003246 -0.000179 -0.000033 -0.000026 16 H -0.000187 -0.000036 -0.003424 -0.000033 -0.000076 0.000361 17 H -0.000043 0.004742 0.005964 -0.000011 0.005593 0.000077 13 14 15 16 17 1 C 0.000027 -0.054311 -0.004550 0.005130 -0.005103 2 C -0.005262 0.382557 -0.030043 -0.029085 -0.034631 3 C -0.032651 -0.049960 0.005043 -0.004844 -0.005682 4 C 0.378266 -0.003768 0.000055 0.002142 -0.000307 5 H -0.030741 0.000092 0.000001 -0.000084 -0.000022 6 H 0.000002 -0.003841 0.004397 -0.000046 -0.000227 7 H 0.000002 0.005328 -0.000020 -0.000187 -0.000043 8 H 0.000000 -0.005382 -0.000228 -0.000036 0.004742 9 H -0.000213 -0.049586 -0.003246 -0.003424 0.005964 10 H 0.005153 0.005735 -0.000179 -0.000033 -0.000011 11 H -0.004582 -0.007985 -0.000033 -0.000076 0.005593 12 H -0.033578 -0.000585 -0.000026 0.000361 0.000077 13 H 0.569690 0.002551 -0.000113 0.002845 0.000275 14 C 0.002551 5.109381 0.369466 0.370318 0.373758 15 H -0.000113 0.369466 0.586713 -0.031252 -0.031404 16 H 0.002845 0.370318 -0.031252 0.578232 -0.031219 17 H 0.000275 0.373758 -0.031404 -0.031219 0.572721 Mulliken atomic charges: 1 1 C -0.441417 2 C -0.058697 3 C -0.239848 4 C -0.448017 5 H 0.144964 6 H 0.134442 7 H 0.135490 8 H 0.146239 9 H 0.108946 10 H 0.125337 11 H 0.134425 12 H 0.131380 13 H 0.148328 14 C -0.443769 15 H 0.135419 16 H 0.141258 17 H 0.145519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025245 2 C 0.050249 3 C 0.019914 4 C -0.023345 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.021573 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074738 2 C 0.144699 3 C 0.121238 4 C 0.081232 5 H -0.035888 6 H -0.041950 7 H -0.035987 8 H -0.021435 9 H -0.089849 10 H -0.063826 11 H -0.049375 12 H -0.037735 13 H -0.022303 14 C 0.061370 15 H -0.035793 16 H -0.028059 17 H -0.021077 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024633 2 C 0.054849 3 C 0.008037 4 C -0.014694 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.023560 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.9046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0284 Y= -0.0237 Z= 0.1896 Tot= 0.1932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2899 YY= -35.0475 ZZ= -34.5423 XY= 0.2137 XZ= -0.1638 YZ= 0.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3300 YY= -0.0876 ZZ= 0.4176 XY= 0.2137 XZ= -0.1638 YZ= 0.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2000 YYY= -1.0729 ZZZ= 1.0327 XYY= -0.9782 XXY= 0.5295 XXZ= 0.3679 XZZ= 0.2517 YZZ= 0.0068 YYZ= -0.4252 XYZ= -0.1723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.2238 YYYY= -227.4164 ZZZZ= -80.0258 XXXY= 6.2939 XXXZ= -5.0050 YYYX= -1.6573 YYYZ= 0.8057 ZZZX= 2.0356 ZZZY= 0.2217 XXYY= -116.7696 XXZZ= -92.3734 YYZZ= -52.3531 XXYZ= -1.3767 YYXZ= -1.1053 ZZXY= 0.3238 N-N= 1.916190860359D+02 E-N=-8.393799007300D+02 KE= 1.957157719905D+02 Exact polarizability: 59.493 0.238 53.851 -0.201 -0.054 49.524 Approx polarizability: 71.267 0.701 70.801 -0.274 0.119 71.764 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042694 0.000026532 0.000250185 2 6 0.000013701 0.000019491 0.000253122 3 6 0.000037366 0.000022842 0.000298286 4 6 -0.000015110 0.000025408 0.000239768 5 1 0.000101124 0.000083631 0.000053606 6 1 0.000117566 0.000096591 0.000034107 7 1 -0.000039748 -0.000113074 0.000067741 8 1 -0.000004812 -0.000022810 -0.000283312 9 1 -0.000082814 -0.000013632 -0.000381706 10 1 0.000010215 -0.000060217 0.000055263 11 1 -0.000094047 -0.000008025 -0.000335174 12 1 0.000004335 0.000001759 -0.000334275 13 1 -0.000031140 -0.000101783 0.000047669 14 6 0.000001848 -0.000053116 0.000233799 15 1 0.000133056 0.000033034 0.000028070 16 1 -0.000080036 0.000019068 0.000064441 17 1 -0.000028809 0.000044302 -0.000291590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381706 RMS 0.000140387 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.2674111924D-04 Isotropic polarizability= 54.29 Bohr**3. 1 2 3 1 0.594694D+02 2 0.236221D+00 0.538347D+02 3 -0.190889D+00 -0.497590D-01 0.495619D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4095410617D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 9.5891297630D-04 Max difference in off-diagonal hyperpolarizabilities= 4.9266811528D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.548505D+01 K= 2 block: 1 2 1 0.136083D+02 2 -0.521789D+01 -0.238987D+02 K= 3 block: 1 2 3 1 -0.140051D+02 2 -0.100045D+01 -0.963975D+01 3 0.560358D+01 0.239781D+01 0.208098D+02 Full mass-weighted force constant matrix: Low frequencies --- -21.4628 -16.0074 -15.3783 0.0006 0.0009 0.0010 Low frequencies --- 94.4868 215.6433 225.9153 Diagonal vibrational polarizability: 0.7206116 0.7208163 0.8043296 Diagonal vibrational hyperpolarizability: -0.1593333 3.9006753 -2.8120156 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 -- 94.4167 215.6103 225.9087 Red. masses -- 1.7250 1.0578 1.1685 Frc consts -- 0.0091 0.0290 0.0351 IR Inten -- 0.0017 0.0350 0.0157 Raman Activ -- 0.0586 0.0208 0.0234 Depolar (P) -- 0.7490 0.7498 0.3612 Depolar (U) -- 0.8565 0.8570 0.5307 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.09 0.01 0.01 0.00 -0.03 -0.02 0.05 2 6 0.02 -0.04 -0.04 0.01 0.00 -0.03 0.02 0.02 -0.03 3 6 0.01 -0.08 -0.11 0.01 -0.01 -0.04 0.01 0.00 -0.05 4 6 0.02 0.10 0.11 0.00 0.01 0.02 -0.03 -0.02 0.05 5 1 0.01 -0.02 -0.06 0.03 0.26 0.41 0.03 0.03 0.22 6 1 0.04 0.01 0.10 0.00 -0.02 -0.03 0.10 0.20 0.50 7 1 0.08 -0.01 0.17 0.00 -0.01 0.04 0.14 0.11 -0.35 8 1 -0.03 0.12 0.10 0.02 0.05 0.00 -0.38 -0.40 0.10 9 1 0.10 -0.07 -0.05 0.04 0.02 -0.03 0.07 0.03 -0.04 10 1 -0.07 -0.02 -0.34 -0.01 -0.01 -0.04 0.02 0.01 -0.09 11 1 0.07 -0.32 -0.11 0.04 -0.02 -0.04 0.05 -0.04 -0.06 12 1 0.00 0.47 0.12 -0.24 -0.36 0.05 -0.18 -0.14 0.06 13 1 0.06 -0.02 0.47 0.21 0.14 -0.32 0.03 0.01 -0.05 14 6 -0.07 -0.01 -0.07 -0.02 -0.01 0.03 0.03 0.02 -0.03 15 1 0.00 -0.03 0.06 0.16 -0.08 0.33 -0.06 0.06 -0.17 16 1 -0.03 -0.04 -0.25 0.12 0.06 -0.26 -0.04 -0.01 0.11 17 1 -0.26 0.04 -0.05 -0.39 -0.02 0.07 0.20 0.01 -0.05 4 5 6 A A A Frequencies -- 260.0469 265.3461 367.5339 Red. masses -- 1.1559 1.9357 2.1032 Frc consts -- 0.0461 0.0803 0.1674 IR Inten -- 0.0056 0.0142 0.0007 Raman Activ -- 0.1045 0.0729 0.2418 Depolar (P) -- 0.6156 0.3252 0.4418 Depolar (U) -- 0.7621 0.4908 0.6129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 0.07 0.01 -0.06 0.09 0.16 -0.01 2 6 0.00 0.03 0.01 -0.02 -0.09 0.04 -0.06 -0.07 0.02 3 6 0.02 0.04 0.05 -0.01 -0.03 0.10 -0.11 -0.04 0.01 4 6 0.00 -0.05 0.00 0.11 0.12 -0.05 -0.11 0.00 -0.01 5 1 0.01 -0.23 -0.21 -0.03 0.29 -0.10 -0.13 0.00 -0.05 6 1 0.02 0.04 0.14 0.04 0.30 0.15 -0.03 0.47 0.05 7 1 -0.02 0.03 -0.26 0.27 0.11 -0.39 0.43 0.16 -0.09 8 1 -0.13 -0.27 -0.03 -0.02 -0.29 -0.06 0.09 0.14 -0.01 9 1 -0.02 0.02 0.01 -0.08 -0.11 0.05 -0.07 -0.08 0.02 10 1 0.06 0.02 0.12 -0.09 -0.05 0.19 -0.13 -0.03 0.00 11 1 0.02 0.12 0.05 -0.04 0.08 0.10 -0.15 -0.05 0.02 12 1 0.14 0.14 -0.01 0.22 0.07 -0.06 -0.09 0.05 -0.01 13 1 -0.17 -0.12 0.19 0.24 0.16 -0.13 -0.10 -0.01 0.03 14 6 0.02 0.04 -0.02 -0.15 -0.06 -0.01 0.15 -0.09 -0.01 15 1 0.24 -0.10 0.30 -0.20 0.03 -0.02 0.29 -0.32 0.03 16 1 0.20 0.11 -0.41 -0.21 -0.16 -0.03 0.32 0.12 -0.08 17 1 -0.41 0.11 0.02 -0.17 -0.01 -0.01 0.11 -0.09 -0.01 7 8 9 A A A Frequencies -- 415.0149 456.2603 769.3321 Red. masses -- 1.9514 2.4178 1.7249 Frc consts -- 0.1980 0.2965 0.6015 IR Inten -- 0.1894 0.2264 1.8770 Raman Activ -- 0.3448 2.1402 5.7543 Depolar (P) -- 0.7058 0.1141 0.1414 Depolar (U) -- 0.8275 0.2049 0.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 0.19 -0.11 -0.03 -0.07 0.04 0.00 2 6 0.06 -0.05 -0.16 0.13 -0.02 0.14 -0.01 -0.01 0.09 3 6 0.03 0.15 -0.01 -0.07 0.06 -0.05 0.07 0.15 -0.01 4 6 -0.07 0.02 0.02 -0.17 0.02 0.00 0.05 0.02 0.01 5 1 0.05 -0.18 0.01 -0.04 -0.08 0.12 0.24 -0.25 0.03 6 1 0.09 0.01 0.09 0.10 -0.08 -0.17 -0.17 0.14 -0.08 7 1 0.16 -0.04 0.12 0.09 -0.06 -0.16 -0.05 0.07 -0.08 8 1 -0.08 0.13 0.05 0.42 -0.26 -0.07 0.06 -0.01 -0.02 9 1 0.10 -0.06 -0.16 0.20 -0.02 0.13 -0.04 -0.05 0.09 10 1 -0.03 0.07 0.32 -0.10 0.09 -0.13 -0.04 0.26 -0.46 11 1 0.13 0.47 -0.03 -0.19 -0.05 -0.03 0.08 -0.34 0.00 12 1 -0.11 0.07 0.03 -0.31 -0.03 0.01 0.11 -0.25 0.00 13 1 -0.27 -0.03 0.11 -0.27 0.01 -0.01 -0.36 0.04 -0.17 14 6 -0.05 -0.12 0.04 -0.04 0.06 -0.01 -0.01 -0.14 -0.02 15 1 -0.08 0.10 0.20 -0.13 0.17 -0.10 -0.03 -0.16 -0.07 16 1 -0.12 -0.16 0.18 -0.16 -0.17 -0.14 -0.04 -0.20 -0.09 17 1 -0.12 -0.39 0.07 -0.07 0.30 -0.02 -0.03 -0.05 -0.03 10 11 12 A A A Frequencies -- 805.0957 921.9785 940.0733 Red. masses -- 1.4015 2.1052 1.1793 Frc consts -- 0.5352 1.0543 0.6140 IR Inten -- 0.6482 0.4678 0.9480 Raman Activ -- 5.0295 7.5885 0.9146 Depolar (P) -- 0.2728 0.7423 0.7477 Depolar (U) -- 0.4287 0.8521 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 -0.07 0.12 -0.03 -0.03 -0.04 -0.07 2 6 -0.02 -0.02 0.09 0.16 0.08 0.03 0.01 -0.04 0.00 3 6 0.03 0.02 -0.11 0.02 -0.07 0.06 0.00 0.00 -0.01 4 6 0.05 -0.02 -0.03 -0.12 0.00 -0.01 0.01 0.01 0.00 5 1 0.18 -0.03 0.21 -0.33 0.25 -0.11 0.06 -0.05 0.01 6 1 -0.18 0.12 -0.13 0.10 -0.16 0.02 0.01 0.11 0.15 7 1 -0.08 0.08 -0.10 -0.42 0.17 -0.06 0.33 -0.16 0.22 8 1 0.15 -0.06 -0.03 -0.17 -0.01 -0.02 -0.32 0.33 0.00 9 1 0.14 0.05 0.07 0.15 0.14 0.03 -0.15 0.32 0.02 10 1 0.16 -0.09 0.31 0.18 -0.07 0.06 -0.08 -0.01 0.03 11 1 -0.14 0.44 -0.10 0.02 -0.06 0.06 0.01 0.03 -0.01 12 1 -0.35 0.22 0.02 0.01 0.11 -0.02 -0.01 -0.03 0.00 13 1 0.23 -0.10 0.25 0.12 0.03 -0.02 -0.06 0.00 -0.01 14 6 -0.01 -0.06 0.01 0.06 -0.14 -0.03 0.04 0.00 0.07 15 1 -0.02 -0.21 -0.14 -0.07 0.13 -0.02 -0.09 0.05 -0.15 16 1 0.02 -0.06 -0.10 -0.15 -0.49 -0.18 -0.08 -0.30 -0.24 17 1 0.06 0.15 -0.01 -0.11 0.00 -0.02 -0.03 0.47 0.05 13 14 15 A A A Frequencies -- 974.9332 995.4700 1034.7301 Red. masses -- 1.4406 1.1859 1.4915 Frc consts -- 0.8068 0.6924 0.9409 IR Inten -- 0.1324 3.8576 2.4137 Raman Activ -- 5.1557 0.4318 4.3873 Depolar (P) -- 0.7431 0.6231 0.7387 Depolar (U) -- 0.8526 0.7678 0.8497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.02 -0.04 -0.01 0.04 0.02 -0.10 0.02 2 6 0.05 -0.08 -0.01 0.00 -0.02 -0.03 -0.08 0.06 0.02 3 6 -0.03 0.00 0.00 0.03 -0.02 -0.04 0.09 0.07 0.01 4 6 0.02 -0.02 0.00 -0.05 0.01 0.06 -0.08 -0.04 -0.02 5 1 0.01 0.02 0.02 -0.24 0.09 -0.22 -0.31 0.28 -0.06 6 1 -0.37 0.34 -0.15 -0.22 0.16 -0.15 -0.12 0.17 0.01 7 1 0.19 0.00 -0.08 0.05 0.03 -0.10 0.35 -0.14 0.07 8 1 0.15 0.05 -0.03 0.24 -0.08 -0.01 0.10 0.08 0.01 9 1 0.12 -0.29 -0.01 0.36 0.12 -0.07 -0.22 0.04 0.04 10 1 0.00 0.01 -0.02 -0.09 -0.06 0.11 0.56 0.12 -0.18 11 1 -0.07 -0.03 0.01 0.47 0.12 -0.08 0.10 -0.08 0.01 12 1 0.00 0.01 0.01 0.34 -0.12 0.01 -0.02 0.20 -0.03 13 1 0.07 -0.02 0.03 -0.08 0.08 -0.18 0.31 -0.02 0.04 14 6 0.09 0.08 -0.02 -0.02 0.01 0.04 -0.01 -0.03 -0.02 15 1 -0.02 0.57 0.24 -0.02 -0.17 -0.13 -0.01 -0.01 0.01 16 1 -0.15 -0.21 0.08 0.05 0.05 -0.07 -0.02 -0.03 0.01 17 1 -0.17 -0.14 0.02 0.08 0.22 0.02 -0.04 -0.10 -0.02 16 17 18 A A A Frequencies -- 1054.5672 1180.6430 1206.6846 Red. masses -- 2.7505 1.9527 1.7352 Frc consts -- 1.8022 1.6037 1.4886 IR Inten -- 0.2154 2.5644 1.7796 Raman Activ -- 3.7136 4.3652 4.9369 Depolar (P) -- 0.4312 0.6642 0.7437 Depolar (U) -- 0.6026 0.7982 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.04 -0.05 0.09 -0.07 -0.08 -0.03 2 6 0.02 -0.12 0.03 -0.12 0.15 -0.04 0.14 0.11 0.02 3 6 0.25 -0.12 0.05 0.01 -0.13 0.02 -0.03 -0.05 0.06 4 6 -0.13 0.15 -0.11 0.03 0.09 -0.03 0.02 0.02 -0.01 5 1 0.12 -0.11 0.08 0.24 -0.18 0.05 0.08 -0.05 0.04 6 1 -0.05 0.03 0.01 -0.08 0.02 -0.08 -0.20 0.26 0.03 7 1 -0.04 0.01 0.02 0.10 0.01 -0.08 0.34 -0.14 0.06 8 1 -0.14 0.06 -0.01 0.35 -0.17 0.03 -0.03 0.26 -0.03 9 1 -0.14 -0.31 0.05 -0.18 0.40 -0.03 0.39 0.32 -0.01 10 1 0.15 -0.13 0.08 -0.01 -0.16 0.16 -0.08 -0.05 0.05 11 1 0.25 -0.10 0.06 0.12 0.07 0.00 -0.23 -0.07 0.08 12 1 -0.46 0.07 -0.07 -0.16 -0.11 -0.01 -0.08 -0.03 0.00 13 1 -0.45 0.10 -0.03 -0.34 0.05 -0.02 -0.10 0.00 0.03 14 6 -0.03 0.08 0.02 0.08 -0.05 -0.04 -0.09 -0.02 -0.06 15 1 0.06 -0.08 0.04 -0.04 0.25 0.03 0.08 -0.26 0.03 16 1 0.08 0.26 0.10 -0.12 -0.31 -0.05 0.07 0.26 0.10 17 1 0.08 0.01 0.02 -0.17 -0.10 -0.01 0.12 -0.29 -0.07 19 20 21 A A A Frequencies -- 1218.4224 1312.4787 1343.2110 Red. masses -- 1.9615 1.2457 1.2568 Frc consts -- 1.7157 1.2642 1.3360 IR Inten -- 0.1888 1.6780 4.7576 Raman Activ -- 0.8766 5.6338 8.2513 Depolar (P) -- 0.4387 0.7409 0.7490 Depolar (U) -- 0.6098 0.8511 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.06 2 6 0.02 0.00 -0.19 0.04 0.03 -0.07 -0.09 0.02 0.01 3 6 -0.01 0.04 0.16 0.02 -0.03 -0.04 -0.08 -0.02 0.03 4 6 0.01 -0.03 -0.09 0.00 0.05 0.08 0.02 0.04 -0.02 5 1 0.09 0.05 0.17 -0.03 -0.06 -0.13 0.14 -0.09 0.06 6 1 -0.14 0.03 -0.15 -0.06 0.01 -0.06 0.14 -0.08 0.10 7 1 -0.03 0.08 -0.16 0.04 0.02 -0.07 0.06 -0.07 0.11 8 1 0.26 -0.14 0.02 0.06 -0.01 0.01 -0.11 0.03 -0.03 9 1 0.15 0.00 -0.20 -0.17 -0.28 -0.05 0.66 -0.30 -0.08 10 1 -0.08 0.13 -0.21 0.44 -0.05 0.03 0.52 0.01 -0.06 11 1 -0.07 -0.33 0.16 -0.67 0.08 0.02 0.18 -0.02 0.01 12 1 -0.32 0.18 -0.05 0.17 -0.15 0.05 -0.01 -0.09 -0.01 13 1 0.15 -0.11 0.20 -0.18 0.11 -0.15 -0.08 0.01 0.06 14 6 -0.02 -0.01 0.09 -0.01 -0.01 0.05 0.02 -0.01 0.02 15 1 -0.08 -0.15 -0.18 -0.04 -0.09 -0.09 -0.03 0.04 -0.03 16 1 0.07 -0.02 -0.18 0.04 0.00 -0.11 -0.01 -0.05 -0.01 17 1 0.09 0.35 0.05 0.06 0.14 0.03 -0.05 0.08 0.02 22 23 24 A A A Frequencies -- 1387.2502 1404.5877 1430.0077 Red. masses -- 1.3409 1.4995 1.2798 Frc consts -- 1.5204 1.7430 1.5419 IR Inten -- 3.1832 0.1034 3.9138 Raman Activ -- 8.1353 5.5448 4.5096 Depolar (P) -- 0.7478 0.7500 0.7487 Depolar (U) -- 0.8557 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.02 0.00 -0.02 -0.08 0.07 -0.01 2 6 -0.01 -0.15 -0.01 -0.13 0.00 0.00 0.02 -0.05 0.00 3 6 -0.01 0.02 0.02 0.15 0.01 0.01 -0.02 0.01 0.00 4 6 -0.01 0.02 0.01 -0.02 -0.03 0.02 0.02 -0.01 0.00 5 1 0.05 -0.06 0.02 -0.13 0.10 -0.03 -0.05 0.07 -0.03 6 1 -0.04 -0.04 -0.12 0.05 -0.02 0.01 0.20 -0.33 0.13 7 1 -0.13 0.06 -0.03 -0.01 -0.03 0.08 0.37 -0.04 0.14 8 1 -0.07 -0.10 0.03 -0.07 -0.04 -0.01 0.32 -0.27 -0.08 9 1 0.12 0.75 -0.03 0.54 0.08 -0.08 -0.06 0.14 0.01 10 1 0.43 0.03 -0.05 -0.41 0.01 0.03 0.13 0.01 0.00 11 1 -0.18 -0.07 0.03 -0.57 -0.07 0.07 0.03 -0.02 -0.01 12 1 0.09 -0.06 0.00 0.02 0.13 0.02 -0.06 0.02 0.01 13 1 0.01 0.02 0.01 -0.02 0.02 -0.11 -0.09 -0.01 -0.01 14 6 -0.01 0.01 -0.05 0.04 0.03 0.00 0.00 0.09 0.02 15 1 0.02 0.16 0.14 0.00 -0.02 -0.09 0.11 -0.32 -0.15 16 1 0.04 0.17 0.14 -0.09 -0.14 0.02 -0.18 -0.25 -0.15 17 1 0.00 0.02 -0.04 -0.16 -0.11 0.02 0.00 -0.39 0.03 25 26 27 A A A Frequencies -- 1439.9245 1449.0290 1511.5964 Red. masses -- 1.2422 1.2302 1.0638 Frc consts -- 1.5175 1.5219 1.4322 IR Inten -- 2.5779 3.3354 0.2217 Raman Activ -- 2.4481 2.6762 10.1681 Depolar (P) -- 0.7271 0.6380 0.7481 Depolar (U) -- 0.8420 0.7790 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.08 -0.04 0.02 -0.02 -0.02 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 6 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.04 -0.03 4 6 0.13 -0.05 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 5 1 -0.32 0.36 -0.26 0.05 -0.03 0.05 0.07 -0.09 0.03 6 1 -0.05 0.07 -0.05 -0.20 0.26 -0.19 0.09 -0.05 0.16 7 1 -0.11 0.02 -0.03 -0.34 0.06 -0.15 -0.02 0.06 -0.19 8 1 -0.11 0.05 0.02 -0.33 0.19 0.09 0.16 0.23 -0.02 9 1 0.01 0.03 0.00 -0.02 0.02 -0.01 -0.02 0.01 0.00 10 1 0.11 0.01 -0.03 0.12 -0.01 0.04 0.09 -0.11 0.48 11 1 0.07 0.01 -0.01 0.07 -0.06 0.00 0.04 -0.50 -0.01 12 1 -0.51 0.20 0.09 0.06 -0.06 -0.01 0.00 0.22 0.01 13 1 -0.51 -0.01 -0.20 0.03 -0.01 0.07 0.02 0.07 -0.22 14 6 0.00 0.00 -0.01 0.01 0.10 0.03 0.02 -0.01 0.00 15 1 0.03 0.00 0.05 0.08 -0.33 -0.23 -0.11 0.00 -0.24 16 1 -0.01 0.01 0.05 -0.18 -0.29 -0.19 0.07 0.13 0.13 17 1 0.01 0.05 -0.01 -0.05 -0.42 0.06 -0.31 -0.01 0.04 28 29 30 A A A Frequencies -- 1519.1195 1526.0670 1529.9233 Red. masses -- 1.0434 1.0537 1.0419 Frc consts -- 1.4187 1.4458 1.4368 IR Inten -- 0.2115 1.2056 9.8621 Raman Activ -- 40.1492 11.1986 1.7522 Depolar (P) -- 0.7499 0.7493 0.7128 Depolar (U) -- 0.8571 0.8567 0.8323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.02 0.01 0.00 -0.02 -0.03 2 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.01 3 6 0.00 0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 5 1 -0.01 -0.15 -0.22 0.09 0.05 0.25 0.04 0.27 0.45 6 1 -0.06 0.31 0.15 -0.10 -0.06 -0.27 0.04 0.29 0.34 7 1 -0.22 -0.12 0.41 0.15 -0.04 0.13 -0.30 -0.05 0.17 8 1 0.09 -0.29 -0.04 -0.24 -0.24 0.04 0.28 0.00 -0.06 9 1 -0.01 0.04 0.00 0.01 -0.06 0.00 -0.04 0.03 -0.01 10 1 0.00 -0.02 0.10 0.03 -0.08 0.32 0.06 0.00 -0.09 11 1 0.01 -0.12 0.00 0.02 -0.30 -0.01 -0.03 0.11 -0.01 12 1 -0.19 -0.05 0.03 0.18 0.28 -0.02 0.34 0.22 -0.05 13 1 0.15 0.05 -0.07 -0.12 0.03 -0.17 -0.33 -0.05 0.02 14 6 -0.01 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 15 1 -0.20 0.24 -0.12 0.12 0.04 0.31 0.00 -0.01 -0.01 16 1 0.21 0.12 -0.37 -0.05 -0.13 -0.17 0.00 0.01 0.02 17 1 0.14 -0.24 0.01 0.39 0.05 -0.05 -0.02 0.01 0.00 31 32 33 A A A Frequencies -- 1535.1833 1538.4090 1543.3400 Red. masses -- 1.0624 1.0598 1.0485 Frc consts -- 1.4752 1.4777 1.4715 IR Inten -- 2.1835 7.0686 3.9892 Raman Activ -- 29.5228 6.4103 3.6880 Depolar (P) -- 0.7468 0.7416 0.7047 Depolar (U) -- 0.8550 0.8516 0.8268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.01 0.02 -0.01 0.01 0.00 -0.02 2 6 0.03 0.01 0.01 0.02 0.01 0.00 0.02 0.01 -0.03 3 6 -0.02 -0.03 0.02 0.01 0.03 -0.03 -0.01 0.00 0.01 4 6 -0.01 -0.02 0.00 0.02 0.02 -0.03 -0.01 0.00 0.02 5 1 0.09 -0.02 0.17 -0.15 0.28 0.01 0.08 -0.24 -0.14 6 1 -0.13 -0.06 -0.32 -0.08 0.07 -0.11 -0.07 0.23 0.06 7 1 0.19 -0.05 0.15 0.04 -0.07 0.23 -0.14 -0.09 0.30 8 1 -0.27 -0.28 0.04 -0.10 -0.26 0.00 0.04 -0.23 -0.02 9 1 -0.05 -0.01 0.02 -0.05 -0.04 0.00 -0.04 -0.03 -0.02 10 1 0.00 0.03 -0.19 -0.01 -0.06 0.26 0.03 0.00 0.00 11 1 0.05 0.20 0.00 -0.03 -0.25 -0.01 0.01 -0.01 0.01 12 1 0.09 0.28 -0.01 0.06 -0.43 -0.02 -0.12 0.11 0.02 13 1 -0.06 0.05 -0.20 -0.15 -0.17 0.48 0.21 0.10 -0.22 14 6 0.03 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.03 15 1 -0.19 0.03 -0.37 -0.01 -0.07 -0.10 0.24 -0.32 0.13 16 1 0.14 0.20 0.09 -0.01 0.06 0.21 -0.26 -0.17 0.41 17 1 -0.39 -0.09 0.05 -0.23 0.10 0.01 -0.15 0.27 -0.02 34 35 36 A A A Frequencies -- 3001.2892 3018.8561 3034.6748 Red. masses -- 1.0820 1.0608 1.0364 Frc consts -- 5.7426 5.6960 5.6232 IR Inten -- 12.0561 32.6378 30.5987 Raman Activ -- 121.3345 27.3314 14.8585 Depolar (P) -- 0.3668 0.1949 0.0112 Depolar (U) -- 0.5368 0.3262 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 -0.02 2 6 -0.01 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.02 -0.01 0.05 -0.05 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 -0.02 -0.01 0.01 0.04 0.03 -0.02 -0.01 -0.01 0.00 6 1 0.04 0.02 -0.02 -0.05 -0.03 0.03 0.34 0.18 -0.19 7 1 -0.01 -0.04 -0.01 0.01 0.07 0.03 -0.05 -0.41 -0.15 8 1 -0.01 0.00 -0.07 -0.02 0.00 -0.13 0.08 -0.01 0.55 9 1 0.12 0.00 0.94 0.03 0.00 0.19 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 -0.57 -0.17 0.00 -0.03 -0.01 11 1 -0.02 -0.01 -0.26 0.07 0.03 0.74 0.01 0.00 0.07 12 1 0.00 0.00 -0.02 -0.01 0.00 -0.06 0.00 0.00 -0.03 13 1 0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.03 0.01 14 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.02 15 1 0.03 0.01 -0.01 -0.03 -0.01 0.02 -0.24 -0.11 0.13 16 1 -0.03 0.01 -0.01 0.02 -0.02 0.01 0.19 -0.13 0.07 17 1 -0.01 0.00 -0.09 -0.01 0.00 -0.10 -0.04 -0.01 -0.40 37 38 39 A A A Frequencies -- 3040.3818 3044.0504 3052.1892 Red. masses -- 1.0379 1.0398 1.0989 Frc consts -- 5.6525 5.6766 6.0316 IR Inten -- 37.9373 18.0620 25.7743 Raman Activ -- 113.1650 179.8667 66.3382 Depolar (P) -- 0.0015 0.0268 0.4338 Depolar (U) -- 0.0029 0.0522 0.6051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.06 -0.06 4 6 0.01 0.00 0.01 -0.04 0.01 -0.03 -0.01 0.02 0.01 5 1 -0.13 -0.09 0.07 0.37 0.26 -0.20 0.08 0.06 -0.04 6 1 -0.22 -0.12 0.12 -0.05 -0.03 0.03 0.00 0.00 0.00 7 1 0.03 0.27 0.10 0.01 0.08 0.03 -0.01 -0.05 -0.02 8 1 -0.05 0.01 -0.33 -0.01 0.00 -0.08 -0.01 0.00 -0.07 9 1 -0.01 0.00 -0.06 0.00 0.00 -0.01 0.02 0.00 0.14 10 1 0.00 0.14 0.04 0.00 -0.12 -0.03 0.01 0.73 0.20 11 1 -0.01 0.00 -0.09 -0.01 0.00 -0.13 0.05 0.00 0.55 12 1 -0.02 0.00 -0.19 0.06 0.00 0.65 0.00 0.00 0.01 13 1 -0.01 0.15 0.05 0.02 -0.42 -0.15 0.01 -0.25 -0.08 14 6 0.01 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.01 15 1 -0.34 -0.16 0.18 -0.12 -0.06 0.06 0.02 0.01 -0.01 16 1 0.28 -0.20 0.10 0.08 -0.06 0.03 -0.03 0.02 -0.01 17 1 -0.05 -0.02 -0.54 -0.02 -0.01 -0.21 0.00 0.00 -0.05 40 41 42 A A A Frequencies -- 3096.5654 3102.4530 3106.6031 Red. masses -- 1.1010 1.1007 1.1013 Frc consts -- 6.2200 6.2419 6.2620 IR Inten -- 5.2533 42.7427 74.3100 Raman Activ -- 15.7312 119.7535 30.8608 Depolar (P) -- 0.7499 0.5768 0.6779 Depolar (U) -- 0.8571 0.7316 0.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.07 0.00 0.03 0.05 0.00 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 -0.02 -0.03 -0.01 0.08 5 1 -0.01 0.00 0.00 -0.11 -0.08 0.05 0.48 0.33 -0.23 6 1 -0.33 -0.17 0.17 0.12 0.06 -0.05 0.07 0.04 -0.04 7 1 0.03 0.28 0.08 -0.04 -0.42 -0.14 -0.01 -0.06 -0.02 8 1 0.09 -0.01 0.54 -0.07 0.02 -0.45 -0.02 0.00 -0.13 9 1 0.00 0.00 0.02 -0.02 0.00 -0.13 -0.01 0.00 -0.07 10 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.02 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.15 12 1 0.00 0.00 -0.03 0.02 0.00 0.16 -0.08 0.00 -0.67 13 1 0.00 -0.03 -0.01 0.00 0.10 0.03 0.01 -0.23 -0.06 14 6 -0.02 -0.02 0.05 -0.03 -0.02 0.05 0.00 -0.01 0.02 15 1 0.40 0.19 -0.19 0.44 0.21 -0.21 0.06 0.03 -0.03 16 1 -0.12 0.07 -0.02 -0.08 0.05 -0.01 -0.07 0.05 -0.02 17 1 -0.05 -0.02 -0.42 -0.05 -0.02 -0.44 -0.01 -0.01 -0.13 43 44 45 A A A Frequencies -- 3107.6181 3112.1892 3120.0037 Red. masses -- 1.1023 1.1019 1.1003 Frc consts -- 6.2718 6.2881 6.3109 IR Inten -- 26.4125 70.7010 37.9374 Raman Activ -- 106.3855 13.0284 75.4355 Depolar (P) -- 0.7057 0.4958 0.7394 Depolar (U) -- 0.8275 0.6629 0.8502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.01 0.01 0.02 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 0.01 0.01 0.00 -0.01 -0.01 4 6 0.01 0.02 0.00 0.02 0.06 0.01 -0.02 -0.05 -0.02 5 1 -0.13 -0.09 0.07 -0.32 -0.21 0.17 0.23 0.15 -0.12 6 1 0.57 0.28 -0.31 -0.15 -0.07 0.08 -0.01 0.00 0.00 7 1 0.05 0.57 0.21 -0.02 -0.19 -0.07 0.00 0.01 0.00 8 1 -0.02 -0.01 -0.06 0.00 0.01 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 -0.02 10 1 0.00 0.00 0.00 0.00 -0.12 -0.03 0.00 0.09 0.02 11 1 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.04 12 1 0.00 0.00 0.00 -0.01 0.01 -0.11 0.01 -0.01 0.15 13 1 0.01 -0.13 -0.05 0.04 -0.53 -0.18 -0.04 0.52 0.18 14 6 0.01 -0.01 0.02 0.06 -0.01 0.01 0.06 -0.02 0.02 15 1 0.07 0.03 -0.03 -0.25 -0.13 0.14 -0.24 -0.12 0.13 16 1 -0.15 0.11 -0.05 -0.42 0.30 -0.14 -0.52 0.38 -0.17 17 1 -0.02 -0.01 -0.16 0.00 -0.01 -0.11 0.00 -0.01 -0.16 ------------------- - 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 248.73707 543.24302 710.61156 X 0.99997 -0.00745 0.00369 Y 0.00745 0.99997 0.00023 Z -0.00370 -0.00020 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34821 0.15944 0.12189 Rotational constants (GHZ): 7.25562 3.32216 2.53970 Zero-point vibrational energy 422934.2 (Joules/Mol) 101.08369 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.84 310.21 325.03 374.15 381.77 (Kelvin) 528.80 597.11 656.46 1106.90 1158.35 1326.52 1352.55 1402.71 1432.26 1488.74 1517.29 1698.68 1736.15 1753.04 1888.36 1932.58 1995.94 2020.89 2057.46 2071.73 2084.83 2174.85 2185.67 2195.67 2201.22 2208.78 2213.42 2220.52 4318.18 4343.46 4366.21 4374.43 4379.70 4391.41 4455.26 4463.73 4469.70 4471.16 4477.74 4488.98 Zero-point correction= 0.161087 (Hartree/Particle) Thermal correction to Energy= 0.168092 Thermal correction to Enthalpy= 0.169036 Thermal correction to Gibbs Free Energy= 0.131163 Sum of electronic and zero-point Energies= -197.610029 Sum of electronic and thermal Energies= -197.603024 Sum of electronic and thermal Enthalpies= -197.602080 Sum of electronic and thermal Free Energies= -197.639953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.479 24.902 79.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 26.065 Vibrational 103.702 18.940 14.903 Vibration 1 0.603 1.953 3.566 Vibration 2 0.645 1.817 1.996 Vibration 3 0.650 1.802 1.911 Vibration 4 0.668 1.746 1.661 Vibration 5 0.671 1.737 1.626 Vibration 6 0.740 1.539 1.090 Vibration 7 0.778 1.438 0.909 Vibration 8 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.467164D-60 -60.330531 -138.916181 Total V=0 0.581089D+14 13.764242 31.693339 Vib (Bot) 0.175040D-72 -72.756864 -167.528870 Vib (Bot) 1 0.217592D+01 0.337643 0.777452 Vib (Bot) 2 0.919086D+00 -0.036644 -0.084375 Vib (Bot) 3 0.873398D+00 -0.058788 -0.135364 Vib (Bot) 4 0.746893D+00 -0.126742 -0.291833 Vib (Bot) 5 0.730053D+00 -0.136645 -0.314638 Vib (Bot) 6 0.496185D+00 -0.304356 -0.700806 Vib (Bot) 7 0.424698D+00 -0.371920 -0.856376 Vib (Bot) 8 0.373938D+00 -0.427200 -0.983665 Vib (V=0) 0.217726D+02 1.337910 3.080651 Vib (V=0) 1 0.273263D+01 0.436581 1.005264 Vib (V=0) 2 0.154629D+01 0.189291 0.435858 Vib (V=0) 3 0.150639D+01 0.177938 0.409717 Vib (V=0) 4 0.139880D+01 0.145757 0.335618 Vib (V=0) 5 0.138486D+01 0.141406 0.325599 Vib (V=0) 6 0.120441D+01 0.080776 0.185993 Vib (V=0) 7 0.115602D+01 0.062967 0.144987 Vib (V=0) 8 0.112436D+01 0.050907 0.117217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240604D+08 7.381303 16.996078 Rotational 0.110925D+06 5.045030 11.616611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007653 -0.000005673 0.000005430 2 6 0.000006090 0.000004805 -0.000020462 3 6 0.000005588 -0.000006517 0.000009278 4 6 -0.000000294 0.000004229 -0.000003859 5 1 0.000001373 0.000000090 -0.000004199 6 1 -0.000000600 0.000001392 0.000006152 7 1 0.000003410 0.000001776 0.000006382 8 1 0.000000737 0.000002850 0.000007854 9 1 0.000008587 -0.000000227 0.000007173 10 1 -0.000003682 0.000004365 0.000002374 11 1 -0.000005359 0.000002741 -0.000001688 12 1 0.000002584 0.000001286 -0.000007471 13 1 -0.000001175 -0.000005527 -0.000002676 14 6 -0.000007425 -0.000005255 0.000000541 15 1 -0.000000708 -0.000000669 -0.000003899 16 1 -0.000000124 0.000000153 -0.000003736 17 1 -0.000001348 0.000000180 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020462 RMS 0.000005251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010257 RMS 0.000002425 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. Eigenvalues --- 0.00160 0.00220 0.00292 0.00341 0.03332 Eigenvalues --- 0.03641 0.04043 0.04350 0.04488 0.04722 Eigenvalues --- 0.04770 0.04802 0.04819 0.04866 0.04966 Eigenvalues --- 0.07550 0.10745 0.12340 0.12518 0.12745 Eigenvalues --- 0.12798 0.13066 0.14412 0.14690 0.15260 Eigenvalues --- 0.16206 0.18120 0.18477 0.21901 0.27684 Eigenvalues --- 0.28317 0.29409 0.30665 0.32380 0.32534 Eigenvalues --- 0.33260 0.33356 0.33460 0.33490 0.33582 Eigenvalues --- 0.33702 0.33974 0.34469 0.34575 0.34735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 74.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023014 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90268 -0.00001 0.00000 -0.00004 -0.00004 2.90263 R2 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R3 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 R4 2.07515 0.00000 0.00000 0.00001 0.00001 2.07516 R5 2.91350 0.00000 0.00000 0.00001 0.00001 2.91350 R6 2.08169 -0.00001 0.00000 -0.00003 -0.00003 2.08166 R7 2.90310 0.00000 0.00000 0.00001 0.00001 2.90312 R8 2.89691 0.00000 0.00000 -0.00001 -0.00001 2.89690 R9 2.07707 -0.00001 0.00000 -0.00002 -0.00002 2.07705 R10 2.07957 0.00000 0.00000 -0.00001 -0.00001 2.07956 R11 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R12 2.07378 0.00000 0.00000 0.00001 0.00001 2.07379 R13 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R14 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R15 2.06988 0.00000 0.00000 -0.00001 -0.00001 2.06987 R16 2.07554 0.00000 0.00000 0.00001 0.00001 2.07555 A1 1.94332 0.00000 0.00000 -0.00001 -0.00001 1.94331 A2 1.94473 0.00000 0.00000 0.00001 0.00001 1.94474 A3 1.93530 0.00000 0.00000 0.00002 0.00002 1.93531 A4 1.88192 0.00000 0.00000 0.00001 0.00001 1.88193 A5 1.87717 0.00000 0.00000 -0.00001 -0.00001 1.87716 A6 1.87845 0.00000 0.00000 -0.00001 -0.00001 1.87843 A7 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A8 1.88121 0.00000 0.00000 0.00003 0.00003 1.88124 A9 1.92825 0.00000 0.00000 0.00000 0.00000 1.92824 A10 1.87625 0.00000 0.00000 -0.00003 -0.00003 1.87622 A11 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A12 1.88213 0.00000 0.00000 0.00004 0.00004 1.88217 A13 2.00727 0.00000 0.00000 -0.00003 -0.00003 2.00724 A14 1.89221 0.00000 0.00000 -0.00003 -0.00003 1.89218 A15 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A16 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89787 A17 1.91120 0.00000 0.00000 0.00004 0.00004 1.91124 A18 1.84927 0.00000 0.00000 0.00003 0.00003 1.84931 A19 1.93611 0.00000 0.00000 -0.00002 -0.00002 1.93609 A20 1.93935 0.00000 0.00000 -0.00003 -0.00003 1.93932 A21 1.95601 0.00000 0.00000 0.00004 0.00004 1.95605 A22 1.87722 0.00000 0.00000 0.00000 0.00000 1.87723 A23 1.87352 0.00000 0.00000 -0.00001 -0.00001 1.87350 A24 1.87815 0.00000 0.00000 0.00001 0.00001 1.87815 A25 1.93633 0.00000 0.00000 -0.00001 -0.00001 1.93632 A26 1.95783 0.00000 0.00000 0.00002 0.00002 1.95785 A27 1.93341 0.00000 0.00000 -0.00003 -0.00003 1.93338 A28 1.87587 0.00000 0.00000 0.00001 0.00001 1.87587 A29 1.87698 0.00000 0.00000 0.00000 0.00000 1.87699 A30 1.88014 0.00000 0.00000 0.00001 0.00001 1.88015 D1 3.10175 0.00000 0.00000 0.00014 0.00014 3.10189 D2 1.05579 0.00000 0.00000 0.00017 0.00017 1.05596 D3 -0.99662 0.00000 0.00000 0.00010 0.00010 -0.99652 D4 0.99994 0.00000 0.00000 0.00013 0.00013 1.00007 D5 -1.04601 0.00000 0.00000 0.00016 0.00016 -1.04586 D6 -3.09843 0.00000 0.00000 0.00009 0.00009 -3.09834 D7 -1.09202 0.00000 0.00000 0.00013 0.00013 -1.09189 D8 -3.13798 0.00000 0.00000 0.00016 0.00016 -3.13782 D9 1.09279 0.00000 0.00000 0.00009 0.00009 1.09288 D10 -3.00818 0.00000 0.00000 0.00005 0.00005 -3.00814 D11 -0.88000 0.00000 0.00000 -0.00001 -0.00001 -0.88001 D12 1.12386 0.00000 0.00000 0.00001 0.00001 1.12388 D13 -0.95918 0.00000 0.00000 0.00006 0.00006 -0.95912 D14 1.16900 0.00000 0.00000 0.00000 0.00000 1.16901 D15 -3.11032 0.00000 0.00000 0.00003 0.00003 -3.11029 D16 1.11027 0.00000 0.00000 0.00007 0.00007 1.11035 D17 -3.04473 0.00000 0.00000 0.00002 0.00002 -3.04471 D18 -1.04087 0.00000 0.00000 0.00004 0.00004 -1.04083 D19 0.96874 0.00000 0.00000 0.00027 0.00027 0.96901 D20 3.06695 0.00000 0.00000 0.00028 0.00028 3.06723 D21 -1.11461 0.00000 0.00000 0.00029 0.00029 -1.11432 D22 3.13407 0.00000 0.00000 0.00024 0.00024 3.13431 D23 -1.05090 0.00000 0.00000 0.00026 0.00026 -1.05065 D24 1.05073 0.00000 0.00000 0.00026 0.00026 1.05099 D25 -1.08312 0.00000 0.00000 0.00021 0.00021 -1.08290 D26 1.01509 0.00000 0.00000 0.00023 0.00023 1.01532 D27 3.11672 0.00000 0.00000 0.00023 0.00023 3.11696 D28 3.07571 0.00000 0.00000 -0.00063 -0.00063 3.07508 D29 0.98832 0.00000 0.00000 -0.00061 -0.00061 0.98771 D30 -1.11366 0.00000 0.00000 -0.00063 -0.00063 -1.11429 D31 0.95059 0.00000 0.00000 -0.00056 -0.00056 0.95003 D32 -1.13680 0.00000 0.00000 -0.00054 -0.00054 -1.13734 D33 3.04441 0.00000 0.00000 -0.00056 -0.00056 3.04385 D34 -1.06261 0.00000 0.00000 -0.00062 -0.00062 -1.06323 D35 3.13318 0.00000 0.00000 -0.00060 -0.00060 3.13258 D36 1.03121 0.00000 0.00000 -0.00062 -0.00062 1.03059 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-5.981085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1016 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5363 -DE/DX = 0.0 ! ! R8 R(3,4) 1.533 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0953 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3441 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.425 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.8843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.826 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5538 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6271 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5429 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.7854 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.4803 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.5013 -DE/DX = 0.0 ! ! A11 A(3,2,14) 112.4971 -DE/DX = 0.0 ! ! A12 A(9,2,14) 107.838 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0082 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.4158 -DE/DX = 0.0 ! ! A15 A(2,3,11) 108.83 -DE/DX = 0.0 ! ! A16 A(4,3,10) 108.7401 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.5036 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.9556 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9309 -DE/DX = 0.0 ! ! A20 A(3,4,12) 111.1163 -DE/DX = 0.0 ! ! A21 A(3,4,13) 112.071 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.5569 -DE/DX = 0.0 ! ! A23 A(5,4,13) 107.3446 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.6098 -DE/DX = 0.0 ! ! A25 A(2,14,15) 110.9436 -DE/DX = 0.0 ! ! A26 A(2,14,16) 112.1756 -DE/DX = 0.0 ! ! A27 A(2,14,17) 110.7761 -DE/DX = 0.0 ! ! A28 A(15,14,16) 107.4794 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.5433 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.7241 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.717 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 60.4925 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -57.1024 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 57.2923 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -59.9322 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -177.5271 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -62.5684 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -179.7929 -DE/DX = 0.0 ! ! D9 D(8,1,2,14) 62.6121 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.3562 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -50.4205 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 64.3925 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -54.9567 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 66.979 -DE/DX = 0.0 ! ! D15 D(9,2,3,11) -178.208 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 63.6141 -DE/DX = 0.0 ! ! D17 D(14,2,3,10) -174.4502 -DE/DX = 0.0 ! ! D18 D(14,2,3,11) -59.6372 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) 55.5046 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) 175.7232 -DE/DX = 0.0 ! ! D21 D(1,2,14,17) -63.8623 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) 179.569 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) -60.2124 -DE/DX = 0.0 ! ! D24 D(3,2,14,17) 60.2021 -DE/DX = 0.0 ! ! D25 D(9,2,14,15) -62.058 -DE/DX = 0.0 ! ! D26 D(9,2,14,16) 58.1606 -DE/DX = 0.0 ! ! D27 D(9,2,14,17) 178.5751 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.2251 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 56.6263 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -63.8078 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) 54.4648 -DE/DX = 0.0 ! ! D32 D(10,3,4,12) -65.134 -DE/DX = 0.0 ! ! D33 D(10,3,4,13) 174.432 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) -60.8831 -DE/DX = 0.0 ! ! D35 D(11,3,4,12) 179.5181 -DE/DX = 0.0 ! ! D36 D(11,3,4,13) 59.084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H12|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Isopentane (CH3CH(CH3)CH2CH3)||0,1|C,1.3185504095,1.236422739,-0.6648090258|C,0.0 701709061,0.3681463826,-0.4479369724|C,0.4228301664,-0.8925706837,0.36 64553479|C,-0.7058705036,-1.9228536765,0.4871668163|H,-0.3638629886,-2 .8177595792,1.0196877678|H,1.0907700063,2.116984904,-1.2773439286|H,2. 1148818491,0.6745597632,-1.1676430975|H,1.7180202972,1.5939691943,0.29 35536602|H,-0.2842458629,0.0355437097,-1.4364979136|H,1.2930983268,-1. 3752251615,-0.1002175224|H,0.7496788934,-0.5862047818,1.3716044443|H,- 1.0583618562,-2.2408630536,-0.5022293911|H,-1.5681703866,-1.5265784353 ,1.0346435082|C,-1.0518129691,1.1925755914,0.2013335703|H,-1.276621185 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 13:43:36 2010.