Entering Gaussian System, Link 0=g03 Input=..\a0012.gjf Output=..\a0012.log Initial command: l1.exe .\gxx.inp ..\a0012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 644. 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; ------------------ 2,3-Dimethylbutane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.24709 -2.04384 -1.231 H 1.52186 -2.05453 -1.19804 C 0.64277 -1.4 -1.22753 H 0.66882 -0.86039 -2.17906 H -0.09218 -1.91391 1.44282 H -1.50638 -0.21027 0.0974 H -0.92035 0.64962 -2.16032 H 1.66128 -1.93733 1.20784 H -1.66111 1.93781 -1.2075 C -0.63046 0.45382 0.01443 C 0.78765 -1.27827 1.27478 C -0.78771 1.27847 -1.27476 C 0.63045 -0.45383 -0.01453 H 0.91983 -0.64928 2.16032 H 0.09228 1.91385 -1.44296 H 1.50637 0.21026 -0.09755 C -0.6427 1.3998 1.22757 H -1.52198 2.05409 1.19844 H -0.66831 0.86004 2.17902 H 0.24698 2.04388 1.23086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0984 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(3,4) 1.0942 estimate D2E/DX2 ! ! R4 R(3,13) 1.5384 estimate D2E/DX2 ! ! R5 R(5,11) 1.0984 estimate D2E/DX2 ! ! R6 R(6,10) 1.1023 estimate D2E/DX2 ! ! R7 R(7,12) 1.0942 estimate D2E/DX2 ! ! R8 R(8,11) 1.0964 estimate D2E/DX2 ! ! R9 R(9,12) 1.0964 estimate D2E/DX2 ! ! R10 R(10,12) 1.5384 estimate D2E/DX2 ! ! R11 R(10,13) 1.5539 estimate D2E/DX2 ! ! R12 R(10,17) 1.5384 estimate D2E/DX2 ! ! R13 R(11,13) 1.5384 estimate D2E/DX2 ! ! R14 R(11,14) 1.0942 estimate D2E/DX2 ! ! R15 R(12,15) 1.0984 estimate D2E/DX2 ! ! R16 R(13,16) 1.1023 estimate D2E/DX2 ! ! R17 R(17,18) 1.0964 estimate D2E/DX2 ! ! R18 R(17,19) 1.0942 estimate D2E/DX2 ! ! R19 R(17,20) 1.0984 estimate D2E/DX2 ! ! A1 A(1,3,2) 107.4419 estimate D2E/DX2 ! ! A2 A(1,3,4) 107.7961 estimate D2E/DX2 ! ! A3 A(1,3,13) 110.8866 estimate D2E/DX2 ! ! A4 A(2,3,4) 107.3801 estimate D2E/DX2 ! ! A5 A(2,3,13) 110.6324 estimate D2E/DX2 ! ! A6 A(4,3,13) 112.4913 estimate D2E/DX2 ! ! A7 A(6,10,12) 107.7447 estimate D2E/DX2 ! ! A8 A(6,10,13) 107.1153 estimate D2E/DX2 ! ! A9 A(6,10,17) 107.744 estimate D2E/DX2 ! ! A10 A(12,10,13) 112.3603 estimate D2E/DX2 ! ! A11 A(12,10,17) 109.2923 estimate D2E/DX2 ! ! A12 A(13,10,17) 112.3542 estimate D2E/DX2 ! ! A13 A(5,11,8) 107.4424 estimate D2E/DX2 ! ! A14 A(5,11,13) 110.8855 estimate D2E/DX2 ! ! A15 A(5,11,14) 107.7959 estimate D2E/DX2 ! ! A16 A(8,11,13) 110.6335 estimate D2E/DX2 ! ! A17 A(8,11,14) 107.3799 estimate D2E/DX2 ! ! A18 A(13,11,14) 112.4914 estimate D2E/DX2 ! ! A19 A(7,12,9) 107.3798 estimate D2E/DX2 ! ! A20 A(7,12,10) 112.491 estimate D2E/DX2 ! ! A21 A(7,12,15) 107.7962 estimate D2E/DX2 ! ! A22 A(9,12,10) 110.6329 estimate D2E/DX2 ! ! A23 A(9,12,15) 107.4419 estimate D2E/DX2 ! ! A24 A(10,12,15) 110.8867 estimate D2E/DX2 ! ! A25 A(3,13,10) 112.3609 estimate D2E/DX2 ! ! A26 A(3,13,11) 109.2922 estimate D2E/DX2 ! ! A27 A(3,13,16) 107.7448 estimate D2E/DX2 ! ! A28 A(10,13,11) 112.3538 estimate D2E/DX2 ! ! A29 A(10,13,16) 107.1151 estimate D2E/DX2 ! ! A30 A(11,13,16) 107.7439 estimate D2E/DX2 ! ! A31 A(10,17,18) 110.6331 estimate D2E/DX2 ! ! A32 A(10,17,19) 112.4915 estimate D2E/DX2 ! ! A33 A(10,17,20) 110.8855 estimate D2E/DX2 ! ! A34 A(18,17,19) 107.3803 estimate D2E/DX2 ! ! A35 A(18,17,20) 107.4424 estimate D2E/DX2 ! ! A36 A(19,17,20) 107.7958 estimate D2E/DX2 ! ! D1 D(1,3,13,10) -58.5674 estimate D2E/DX2 ! ! D2 D(1,3,13,11) 66.863 estimate D2E/DX2 ! ! D3 D(1,3,13,16) -176.3266 estimate D2E/DX2 ! ! D4 D(2,3,13,10) -177.6773 estimate D2E/DX2 ! ! D5 D(2,3,13,11) -52.2469 estimate D2E/DX2 ! ! D6 D(2,3,13,16) 64.5635 estimate D2E/DX2 ! ! D7 D(4,3,13,10) 62.2333 estimate D2E/DX2 ! ! D8 D(4,3,13,11) -172.3364 estimate D2E/DX2 ! ! D9 D(4,3,13,16) -55.526 estimate D2E/DX2 ! ! D10 D(6,10,12,7) -55.5166 estimate D2E/DX2 ! ! D11 D(6,10,12,9) 64.5725 estimate D2E/DX2 ! ! D12 D(6,10,12,15) -176.3171 estimate D2E/DX2 ! ! D13 D(13,10,12,7) 62.2425 estimate D2E/DX2 ! ! D14 D(13,10,12,9) -177.6684 estimate D2E/DX2 ! ! D15 D(13,10,12,15) -58.5581 estimate D2E/DX2 ! ! D16 D(17,10,12,7) -172.327 estimate D2E/DX2 ! ! D17 D(17,10,12,9) -52.2379 estimate D2E/DX2 ! ! D18 D(17,10,12,15) 66.8724 estimate D2E/DX2 ! ! D19 D(6,10,13,3) 61.8658 estimate D2E/DX2 ! ! D20 D(6,10,13,11) -61.8755 estimate D2E/DX2 ! ! D21 D(6,10,13,16) 179.9977 estimate D2E/DX2 ! ! D22 D(12,10,13,3) -56.2657 estimate D2E/DX2 ! ! D23 D(12,10,13,11) 179.993 estimate D2E/DX2 ! ! D24 D(12,10,13,16) 61.8662 estimate D2E/DX2 ! ! D25 D(17,10,13,3) 179.993 estimate D2E/DX2 ! ! D26 D(17,10,13,11) 56.2517 estimate D2E/DX2 ! ! D27 D(17,10,13,16) -61.8751 estimate D2E/DX2 ! ! D28 D(6,10,17,18) -64.5422 estimate D2E/DX2 ! ! D29 D(6,10,17,19) 55.548 estimate D2E/DX2 ! ! D30 D(6,10,17,20) 176.3475 estimate D2E/DX2 ! ! D31 D(12,10,17,18) 52.2687 estimate D2E/DX2 ! ! D32 D(12,10,17,19) 172.3589 estimate D2E/DX2 ! ! D33 D(12,10,17,20) -66.8416 estimate D2E/DX2 ! ! D34 D(13,10,17,18) 177.7027 estimate D2E/DX2 ! ! D35 D(13,10,17,19) -62.207 estimate D2E/DX2 ! ! D36 D(13,10,17,20) 58.5925 estimate D2E/DX2 ! ! D37 D(5,11,13,3) -66.8506 estimate D2E/DX2 ! ! D38 D(5,11,13,10) 58.5839 estimate D2E/DX2 ! ! D39 D(5,11,13,16) 176.3385 estimate D2E/DX2 ! ! D40 D(8,11,13,3) 52.26 estimate D2E/DX2 ! ! D41 D(8,11,13,10) 177.6945 estimate D2E/DX2 ! ! D42 D(8,11,13,16) -64.5509 estimate D2E/DX2 ! ! D43 D(14,11,13,3) 172.3499 estimate D2E/DX2 ! ! D44 D(14,11,13,10) -62.2156 estimate D2E/DX2 ! ! D45 D(14,11,13,16) 55.539 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.247091 -2.043842 -1.230997 2 1 0 1.521856 -2.054528 -1.198043 3 6 0 0.642765 -1.399999 -1.227533 4 1 0 0.668816 -0.860385 -2.179056 5 1 0 -0.092178 -1.913915 1.442818 6 1 0 -1.506384 -0.210269 0.097401 7 1 0 -0.920346 0.649623 -2.160322 8 1 0 1.661283 -1.937331 1.207836 9 1 0 -1.661107 1.937814 -1.207502 10 6 0 -0.630457 0.453824 0.014429 11 6 0 0.787652 -1.278268 1.274781 12 6 0 -0.787713 1.278468 -1.274758 13 6 0 0.630449 -0.453828 -0.014535 14 1 0 0.919832 -0.649281 2.160317 15 1 0 0.092278 1.913849 -1.442964 16 1 0 1.506372 0.210265 -0.097548 17 6 0 -0.642699 1.399802 1.227570 18 1 0 -1.521981 2.054090 1.198440 19 1 0 -0.668313 0.860036 2.179024 20 1 0 0.246983 2.043883 1.230864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.769286 0.000000 3 C 1.098358 1.096393 0.000000 4 H 1.771517 1.765231 1.094193 0.000000 5 H 2.681448 3.098229 2.816917 3.847987 0.000000 6 H 2.590839 3.774878 2.791012 3.215027 2.590856 7 H 2.927741 3.768655 2.741234 2.192239 4.498911 8 H 3.098571 2.412764 2.693905 3.689965 1.769291 9 H 4.225349 5.105892 4.055765 3.768604 4.931688 10 C 2.817159 3.520564 2.569090 2.868211 2.817130 11 C 2.817041 2.693788 2.509459 3.481055 1.098355 12 C 3.366293 4.055719 3.036887 2.741154 4.249740 13 C 2.185864 2.181178 1.538427 2.202706 2.185845 14 H 3.848054 3.689951 3.481073 4.351751 1.771516 15 H 3.977866 4.225127 3.366161 2.927560 4.797243 16 H 3.072513 2.518058 2.148403 2.486055 3.072495 17 C 4.249675 4.743553 3.939396 4.293439 3.366025 18 H 4.931587 5.647018 4.743649 4.970034 4.224821 19 H 4.498686 4.969518 4.293171 4.872436 2.927240 20 H 4.797328 4.931720 4.249787 4.498919 3.977954 6 7 8 9 10 6 H 0.000000 7 H 2.485994 0.000000 8 H 3.774907 4.970073 0.000000 9 H 2.518128 1.765227 5.647024 0.000000 10 C 1.102339 2.202706 3.520499 2.181188 0.000000 11 C 2.790958 4.293478 1.096393 4.743557 2.568981 12 C 2.148405 1.094194 4.743650 1.096393 1.538431 13 C 2.153580 2.868270 2.181190 3.520561 1.553884 14 H 3.214791 4.872507 1.765232 4.969559 2.867939 15 H 3.072511 1.771518 4.931542 1.769287 2.185867 16 H 3.048204 3.215126 2.517973 3.774831 2.153578 17 C 2.148386 3.481044 4.055266 2.693731 1.538420 18 H 2.517906 3.689956 5.105360 2.412765 2.181181 19 H 2.486176 4.351749 3.767690 3.689960 2.202706 20 H 3.072497 3.847955 4.225025 3.098014 2.185842 11 12 13 14 15 11 C 0.000000 12 C 3.939394 0.000000 13 C 1.538424 2.569085 0.000000 14 H 1.094198 4.293212 2.202709 0.000000 15 H 4.249623 1.098357 2.817079 4.498680 0.000000 16 H 2.148389 2.791005 1.102339 2.486122 2.590755 17 C 3.036477 2.509461 2.568984 2.740486 2.817124 18 H 4.055224 2.693965 3.520499 3.767741 3.098793 19 H 2.740408 3.481084 2.867878 2.191026 3.848093 20 H 3.366145 2.816842 2.817201 2.927412 2.681455 16 17 18 19 20 16 H 0.000000 17 C 2.790958 0.000000 18 H 3.774944 1.096393 0.000000 19 H 3.214691 1.094197 1.765236 0.000000 20 H 2.590925 1.098356 1.769291 1.771515 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1 0 1.627380 -1.340748 1.143559 2 1 0 2.525233 -1.206227 -0.375039 3 6 0 1.517482 -1.254713 0.054105 4 1 0 1.051664 -2.175892 -0.308804 5 1 0 1.627334 1.340700 1.143501 6 1 0 -0.573274 -0.000071 1.412179 7 1 0 -1.051736 -2.175877 0.308951 8 1 0 2.524960 1.206537 -0.375268 9 1 0 -2.525285 -1.206170 0.374899 10 6 0 -0.708793 -0.000051 0.318202 11 6 0 1.517274 1.254746 0.054060 12 6 0 -1.517477 -1.254717 -0.054105 13 6 0 0.708792 -0.000055 -0.318201 14 1 0 1.051182 2.175859 -0.308679 15 1 0 -1.627230 -1.340844 -1.143566 16 1 0 0.573270 -0.000076 -1.412177 17 6 0 -1.517278 1.254744 -0.054060 18 1 0 -2.524912 1.206594 0.375396 19 1 0 -1.051111 2.175872 0.308542 20 1 0 -1.627471 1.340612 -1.143496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1913084 2.8570798 1.8590720 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 3.075301827902 -2.533645822175 2.161012931989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 3.075301827902 -2.533645822175 2.161012931989 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 4.771998260647 -2.279438557741 -0.708720638630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 4.771998260647 -2.279438557741 -0.708720638630 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 5 S 6 bf 5 - 5 2.867624478634 -2.371063983510 0.102243425033 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 6 SP 3 bf 6 - 9 2.867624478634 -2.371063983510 0.102243425033 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 7 SP 1 bf 10 - 13 2.867624478634 -2.371063983510 0.102243425033 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 8 D 1 bf 14 - 19 2.867624478634 -2.371063983510 0.102243425033 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 1.987357681210 -4.111839660762 -0.583555393895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 1.987357681210 -4.111839660762 -0.583555393895 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 11 S 3 bf 22 - 22 3.075216343019 2.533556095582 2.160904062071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 12 S 1 bf 23 - 23 3.075216343019 2.533556095582 2.160904062071 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 13 S 3 bf 24 - 24 -1.083330643566 -0.000135040298 2.668631054802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 14 S 1 bf 25 - 25 -1.083330643566 -0.000135040298 2.668631054802 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 15 S 3 bf 26 - 26 -1.987492062938 -4.111810896306 0.583832124058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 16 S 1 bf 27 - 27 -1.987492062938 -4.111810896306 0.583832124058 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 17 S 3 bf 28 - 28 4.771483390826 2.280023709229 -0.709153313191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 18 S 1 bf 29 - 29 4.771483390826 2.280023709229 -0.709153313191 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 19 S 3 bf 30 - 30 -4.772097083438 -2.279331356102 0.708456961948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 20 S 1 bf 31 - 31 -4.772097083438 -2.279331356102 0.708456961948 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 21 S 6 bf 32 - 32 -1.339425038714 -0.000095622875 0.601314743132 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 C10 Shell 22 SP 3 bf 33 - 36 -1.339425038714 -0.000095622875 0.601314743132 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 C10 Shell 23 SP 1 bf 37 - 40 -1.339425038714 -0.000095622875 0.601314743132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 24 D 1 bf 41 - 46 -1.339425038714 -0.000095622875 0.601314743132 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 25 S 6 bf 47 - 47 2.867232494608 2.371127109268 0.102157702176 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 C11 Shell 26 SP 3 bf 48 - 51 2.867232494608 2.371127109268 0.102157702176 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 C11 Shell 27 SP 1 bf 52 - 55 2.867232494608 2.371127109268 0.102157702176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 28 D 1 bf 56 - 61 2.867232494608 2.371127109268 0.102157702176 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 29 S 6 bf 62 - 62 -2.867616672326 -2.371071007819 -0.102243822123 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 C12 Shell 30 SP 3 bf 63 - 66 -2.867616672326 -2.371071007819 -0.102243822123 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 C12 Shell 31 SP 1 bf 67 - 70 -2.867616672326 -2.371071007819 -0.102243822123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 32 D 1 bf 71 - 76 -2.867616672326 -2.371071007819 -0.102243822123 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 33 S 6 bf 77 - 77 1.339422077862 -0.000104621282 -0.601312504828 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 C13 Shell 34 SP 3 bf 78 - 81 1.339422077862 -0.000104621282 -0.601312504828 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 C13 Shell 35 SP 1 bf 82 - 85 1.339422077862 -0.000104621282 -0.601312504828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 36 D 1 bf 86 - 91 1.339422077862 -0.000104621282 -0.601312504828 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 1.986445330349 4.111777592206 -0.583318474167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 1.986445330349 4.111777592206 -0.583318474167 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 -3.075018440066 -2.533827720572 -2.161025681305 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 -3.075018440066 -2.533827720572 -2.161025681305 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 1.083323159288 -0.000143556748 -2.668628469936 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 1.083323159288 -0.000143556748 -2.668628469936 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 43 S 6 bf 98 - 98 -2.867238967934 2.371123405179 -0.102159099336 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 C17 Shell 44 SP 3 bf 99 - 102 -2.867238967934 2.371123405179 -0.102159099336 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 C17 Shell 45 SP 1 bf 103 - 106 -2.867238967934 2.371123405179 -0.102159099336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 46 D 1 bf 107 - 112 -2.867238967934 2.371123405179 -0.102159099336 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 -4.771391300684 2.280132946434 0.709395478601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 -4.771391300684 2.280132946434 0.709395478601 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 -1.986311580087 4.111801946830 0.583060650194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 -1.986311580087 4.111801946830 0.583060650194 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 -3.075475115235 2.533388646657 -2.160893956867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 -3.075475115235 2.533388646657 -2.160893956867 0.1612777588D+00 0.1000000000D+01 There are 118 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5131339591 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -237.082480741 A.U. after 12 cycles Convg = 0.3790D-08 -V/T = 2.0104 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18293 -10.18274 -10.16767 -10.16767 -10.16766 Alpha occ. eigenvalues -- -10.16766 -0.81120 -0.74155 -0.68620 -0.66280 Alpha occ. eigenvalues -- -0.60278 -0.54323 -0.45145 -0.44963 -0.42550 Alpha occ. eigenvalues -- -0.41631 -0.38749 -0.38353 -0.37338 -0.35837 Alpha occ. eigenvalues -- -0.35061 -0.33586 -0.31400 -0.30734 -0.30193 Alpha virt. eigenvalues -- 0.08376 0.11728 0.12941 0.13415 0.14196 Alpha virt. eigenvalues -- 0.16131 0.16428 0.17864 0.17994 0.18738 Alpha virt. eigenvalues -- 0.18885 0.20558 0.20663 0.23787 0.23794 Alpha virt. eigenvalues -- 0.25378 0.26824 0.27807 0.28088 0.49499 Alpha virt. eigenvalues -- 0.50450 0.51434 0.51673 0.55017 0.56486 Alpha virt. eigenvalues -- 0.62274 0.63151 0.63473 0.67443 0.73755 Alpha virt. eigenvalues -- 0.73824 0.74184 0.77884 0.80955 0.83945 Alpha virt. eigenvalues -- 0.85234 0.88756 0.88801 0.89878 0.91575 Alpha virt. eigenvalues -- 0.91701 0.91818 0.92661 0.93661 0.94280 Alpha virt. eigenvalues -- 0.95595 0.96374 0.98831 0.98952 1.01653 Alpha virt. eigenvalues -- 1.05576 1.06270 1.33076 1.38414 1.41068 Alpha virt. eigenvalues -- 1.41776 1.56964 1.57636 1.57858 1.69315 Alpha virt. eigenvalues -- 1.75345 1.79375 1.81665 1.84751 1.91768 Alpha virt. eigenvalues -- 1.92012 1.96191 2.01208 2.01327 2.02777 Alpha virt. eigenvalues -- 2.07574 2.12130 2.13077 2.17982 2.24873 Alpha virt. eigenvalues -- 2.25765 2.26144 2.28291 2.35812 2.41305 Alpha virt. eigenvalues -- 2.46034 2.48315 2.52111 2.59502 2.75765 Alpha virt. eigenvalues -- 2.76991 2.77571 4.13639 4.25478 4.29100 Alpha virt. eigenvalues -- 4.29293 4.47130 4.62536 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18293 -10.18274 -10.16767 -10.16767 -10.16766 1 1 H 1S -0.00018 0.00012 0.00003 0.00010 -0.00004 2 2S -0.00024 -0.00021 -0.00180 0.00184 0.00087 3 2 H 1S -0.00013 0.00010 0.00001 0.00004 -0.00004 4 2S 0.00009 0.00029 -0.00166 0.00177 0.00071 5 3 C 1S 0.00455 -0.00492 -0.56389 0.60710 0.35918 6 2S -0.00008 -0.00019 -0.02847 0.03084 0.01804 7 2PX 0.00007 0.00008 0.00002 0.00007 -0.00007 8 2PY -0.00002 -0.00004 -0.00005 0.00007 -0.00009 9 2PZ 0.00000 -0.00005 -0.00003 0.00007 -0.00002 10 3S 0.00410 -0.00338 0.00962 -0.01162 -0.00635 11 3PX -0.00100 0.00079 0.00002 0.00042 0.00059 12 3PY 0.00137 -0.00145 0.00051 -0.00103 -0.00012 13 3PZ -0.00013 0.00050 0.00011 -0.00007 0.00026 14 4XX -0.00020 0.00014 0.00512 -0.00556 -0.00330 15 4YY -0.00029 0.00020 0.00521 -0.00556 -0.00332 16 4ZZ -0.00015 0.00006 0.00510 -0.00550 -0.00329 17 4XY 0.00010 -0.00009 -0.00002 0.00008 0.00005 18 4XZ -0.00009 0.00000 0.00002 -0.00003 0.00000 19 4YZ 0.00007 -0.00010 -0.00002 0.00003 0.00003 20 4 H 1S -0.00012 0.00015 0.00005 -0.00003 0.00002 21 2S -0.00026 -0.00021 -0.00143 0.00147 0.00133 22 5 H 1S -0.00018 0.00012 0.00000 -0.00012 -0.00005 23 2S -0.00024 -0.00021 0.00114 -0.00146 0.00171 24 6 H 1S -0.00006 0.00029 -0.00003 -0.00004 0.00009 25 2S 0.00204 0.00215 0.00008 -0.00007 -0.00033 26 7 H 1S -0.00012 -0.00015 -0.00005 -0.00002 -0.00002 27 2S -0.00026 0.00021 0.00166 0.00128 -0.00126 28 8 H 1S -0.00013 0.00010 0.00000 -0.00006 -0.00004 29 2S 0.00009 0.00029 0.00110 -0.00139 0.00149 30 9 H 1S -0.00013 -0.00010 -0.00001 0.00004 0.00004 31 2S 0.00009 -0.00029 0.00192 0.00153 -0.00064 32 10 C 1S 0.70217 0.70240 -0.00202 -0.00101 0.00673 33 2S 0.03536 0.03581 -0.00009 -0.00009 0.00027 34 2PX -0.00007 -0.00007 0.00005 -0.00001 -0.00017 35 2PY 0.00000 0.00000 0.00000 0.00024 0.00000 36 2PZ -0.00004 -0.00007 0.00001 0.00000 -0.00005 37 3S -0.01253 -0.02005 0.00092 0.00050 -0.00303 38 3PX 0.00195 -0.00175 -0.00051 -0.00002 0.00181 39 3PY 0.00000 0.00000 -0.00117 -0.00274 -0.00031 40 3PZ 0.00053 0.00149 -0.00010 0.00008 0.00042 41 4XX -0.00635 -0.00594 -0.00004 -0.00003 0.00011 42 4YY -0.00624 -0.00601 -0.00004 -0.00005 0.00013 43 4ZZ -0.00614 -0.00590 0.00001 -0.00001 -0.00004 44 4XY 0.00000 0.00000 -0.00010 -0.00006 -0.00003 45 4XZ 0.00013 -0.00007 0.00000 -0.00001 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0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00001 0.00002 0.00000 -0.00002 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S -0.00007 0.00000 0.00005 0.00000 0.00000 91 92 93 94 95 91 4YZ 0.00044 92 14 H 1S 0.00000 0.21306 93 2S 0.00000 0.10850 0.14366 94 15 H 1S 0.00000 0.00000 0.00000 0.21155 95 2S 0.00000 0.00000 0.00000 0.11076 0.15250 96 16 H 1S 0.00000 -0.00001 -0.00059 0.00000 0.00046 97 2S 0.00000 -0.00058 -0.00253 0.00043 0.00507 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 99 2S 0.00000 0.00000 0.00002 0.00000 -0.00017 100 2PX 0.00000 -0.00001 0.00029 0.00000 0.00002 101 2PY 0.00000 0.00000 -0.00006 -0.00001 -0.00038 102 2PZ 0.00000 0.00000 0.00004 0.00000 0.00013 103 3S 0.00000 -0.00012 0.00042 -0.00035 -0.00238 104 3PX 0.00000 0.00020 0.00219 0.00002 0.00010 105 3PY 0.00000 -0.00032 -0.00086 -0.00024 -0.00111 106 3PZ 0.00000 0.00003 0.00017 -0.00015 -0.00005 107 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 -0.00006 109 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00005 110 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 113 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 114 2S 0.00000 0.00001 -0.00007 -0.00001 -0.00019 115 19 H 1S 0.00000 -0.00002 0.00015 0.00000 0.00000 116 2S 0.00000 0.00015 0.00199 0.00000 -0.00006 117 20 H 1S 0.00000 0.00000 0.00008 0.00000 0.00030 118 2S 0.00000 0.00001 0.00054 0.00030 0.00374 96 97 98 99 100 96 16 H 1S 0.21771 97 2S 0.12295 0.18647 98 17 C 1S 0.00000 0.00001 2.05120 99 2S 0.00000 -0.00019 -0.01172 0.29997 100 2PX -0.00001 -0.00025 0.00000 0.00000 0.39589 101 2PY 0.00000 -0.00022 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 103 3S -0.00046 -0.00306 -0.03384 0.23372 0.00000 104 3PX -0.00007 -0.00036 0.00000 0.00000 0.10587 105 3PY -0.00025 -0.00106 0.00000 0.00000 0.00000 106 3PZ -0.00030 -0.00031 0.00000 0.00000 0.00000 107 4XX 0.00000 -0.00003 -0.00142 -0.00091 0.00000 108 4YY 0.00000 -0.00002 -0.00136 -0.00205 0.00000 109 4ZZ 0.00000 0.00006 -0.00145 -0.00025 0.00000 110 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 -0.00168 0.02742 0.08106 114 2S 0.00000 -0.00008 -0.00064 0.01122 0.05270 115 19 H 1S 0.00000 -0.00002 -0.00171 0.02769 0.01865 116 2S 0.00001 -0.00008 -0.00064 0.01132 0.01146 117 20 H 1S 0.00000 0.00043 -0.00166 0.02690 0.00082 118 2S 0.00046 0.00506 -0.00059 0.01067 0.00055 101 102 103 104 105 101 2PY 0.39397 102 2PZ 0.00000 0.39703 103 3S 0.00000 0.00000 0.30358 104 3PX 0.00000 0.00000 0.00000 0.08888 105 3PY 0.10897 0.00000 0.00000 0.00000 0.09570 106 3PZ 0.00000 0.10555 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 -0.00055 0.00000 0.00000 108 4YY 0.00000 0.00000 -0.00115 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00017 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00030 0.01523 0.03250 0.05349 0.00016 114 2S 0.00014 0.00978 0.00649 0.05409 0.00009 115 19 H 1S 0.06778 0.01092 0.03300 0.01179 0.04574 116 2S 0.04275 0.00701 0.00738 0.01131 0.04489 117 20 H 1S 0.00043 0.09445 0.03521 0.00056 0.00028 118 2S 0.00032 0.06123 0.00955 0.00061 0.00035 106 107 108 109 110 106 3PZ 0.08775 107 4XX 0.00000 0.00139 108 4YY 0.00000 -0.00013 0.00147 109 4ZZ 0.00000 -0.00014 -0.00020 0.00171 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00950 0.00531 -0.00096 -0.00066 0.00002 114 2S 0.00925 0.00527 -0.00254 -0.00144 0.00000 115 19 H 1S 0.00700 -0.00070 0.00355 -0.00078 0.00216 116 2S 0.00683 -0.00139 0.00406 -0.00178 0.00044 117 20 H 1S 0.06197 -0.00086 -0.00092 0.00724 0.00000 118 2S 0.06200 -0.00231 -0.00243 0.00648 0.00000 111 112 113 114 115 111 4XZ 0.00061 112 4YZ 0.00000 0.00050 113 18 H 1S 0.00207 0.00000 0.21235 114 2S 0.00044 0.00000 0.11078 0.14986 115 19 H 1S 0.00026 0.00128 -0.00044 -0.00646 0.21306 116 2S 0.00005 0.00026 -0.00633 -0.01724 0.10850 117 20 H 1S 0.00019 0.00013 -0.00042 -0.00653 -0.00043 118 2S 0.00005 0.00004 -0.00661 -0.01853 -0.00661 116 117 118 116 2S 0.14366 117 20 H 1S -0.00661 0.21155 118 2S -0.01844 0.11077 0.15251 Gross orbital populations: 1 1 1 H 1S 0.52635 2 2S 0.33650 3 2 H 1S 0.52755 4 2S 0.33426 5 3 C 1S 1.99193 6 2S 0.67742 7 2PX 0.70676 8 2PY 0.70461 9 2PZ 0.70901 10 3S 0.63816 11 3PX 0.33455 12 3PY 0.31210 13 3PZ 0.34789 14 4XX 0.00368 15 4YY 0.00196 16 4ZZ 0.00681 17 4XY 0.00671 18 4XZ 0.00452 19 4YZ 0.00392 20 4 H 1S 0.52887 21 2S 0.32621 22 5 H 1S 0.52635 23 2S 0.33650 24 6 H 1S 0.53460 25 2S 0.35077 26 7 H 1S 0.52887 27 2S 0.32621 28 8 H 1S 0.52755 29 2S 0.33426 30 9 H 1S 0.52755 31 2S 0.33426 32 10 C 1S 1.99235 33 2S 0.68206 34 2PX 0.68722 35 2PY 0.68188 36 2PZ 0.70318 37 3S 0.56432 38 3PX 0.22507 39 3PY 0.21517 40 3PZ 0.28174 41 4XX -0.00326 42 4YY -0.00360 43 4ZZ 0.00790 44 4XY 0.01106 45 4XZ 0.00575 46 4YZ 0.00425 47 11 C 1S 1.99193 48 2S 0.67742 49 2PX 0.70677 50 2PY 0.70461 51 2PZ 0.70901 52 3S 0.63816 53 3PX 0.33457 54 3PY 0.31209 55 3PZ 0.34789 56 4XX 0.00368 57 4YY 0.00196 58 4ZZ 0.00681 59 4XY 0.00671 60 4XZ 0.00452 61 4YZ 0.00392 62 12 C 1S 1.99193 63 2S 0.67742 64 2PX 0.70676 65 2PY 0.70461 66 2PZ 0.70901 67 3S 0.63816 68 3PX 0.33455 69 3PY 0.31210 70 3PZ 0.34789 71 4XX 0.00368 72 4YY 0.00196 73 4ZZ 0.00681 74 4XY 0.00671 75 4XZ 0.00452 76 4YZ 0.00392 77 13 C 1S 1.99235 78 2S 0.68206 79 2PX 0.68722 80 2PY 0.68188 81 2PZ 0.70318 82 3S 0.56432 83 3PX 0.22507 84 3PY 0.21517 85 3PZ 0.28174 86 4XX -0.00326 87 4YY -0.00360 88 4ZZ 0.00790 89 4XY 0.01106 90 4XZ 0.00575 91 4YZ 0.00425 92 14 H 1S 0.52887 93 2S 0.32620 94 15 H 1S 0.52635 95 2S 0.33650 96 16 H 1S 0.53460 97 2S 0.35077 98 17 C 1S 1.99193 99 2S 0.67742 100 2PX 0.70677 101 2PY 0.70461 102 2PZ 0.70901 103 3S 0.63816 104 3PX 0.33457 105 3PY 0.31208 106 3PZ 0.34789 107 4XX 0.00367 108 4YY 0.00196 109 4ZZ 0.00681 110 4XY 0.00671 111 4XZ 0.00452 112 4YZ 0.00391 113 18 H 1S 0.52755 114 2S 0.33426 115 19 H 1S 0.52887 116 2S 0.32620 117 20 H 1S 0.52635 118 2S 0.33650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585583 -0.032089 0.371270 -0.032077 0.004332 0.005955 2 H -0.032089 0.583756 0.368646 -0.030469 -0.000207 -0.000079 3 C 0.371270 0.368646 5.118666 0.370598 -0.004602 -0.006345 4 H -0.032077 -0.030469 0.370598 0.573724 -0.000055 -0.000093 5 H 0.004332 -0.000207 -0.004602 -0.000055 0.585587 0.005955 6 H 0.005955 -0.000079 -0.006345 -0.000093 0.005955 0.650073 7 H 0.000630 -0.000063 0.001958 0.002270 -0.000004 -0.003708 8 H -0.000207 0.005130 -0.005385 0.000011 -0.032088 -0.000079 9 H -0.000041 -0.000001 0.000182 -0.000063 0.000000 -0.002880 10 C -0.006039 0.004611 -0.044176 -0.005137 -0.006038 0.370551 11 C -0.004601 -0.005388 -0.055924 0.005169 0.371271 -0.006344 12 C -0.000745 0.000182 -0.005283 0.001959 0.000035 -0.046999 13 C -0.035178 -0.029170 0.378473 -0.027491 -0.035181 -0.046127 14 H -0.000055 0.000011 0.005169 -0.000186 -0.032080 -0.000093 15 H 0.000127 -0.000041 -0.000746 0.000630 0.000011 0.005948 16 H 0.005948 -0.002882 -0.046999 -0.003706 0.005948 0.007267 17 C 0.000035 -0.000141 0.004632 -0.000004 -0.000746 -0.046999 18 H 0.000000 0.000002 -0.000141 -0.000001 -0.000041 -0.002886 19 H -0.000004 -0.000001 -0.000003 -0.000002 0.000631 -0.003703 20 H 0.000011 0.000000 0.000035 -0.000004 0.000127 0.005948 7 8 9 10 11 12 1 H 0.000630 -0.000207 -0.000041 -0.006039 -0.004601 -0.000745 2 H -0.000063 0.005130 -0.000001 0.004611 -0.005388 0.000182 3 C 0.001958 -0.005385 0.000182 -0.044176 -0.055924 -0.005283 4 H 0.002270 0.000011 -0.000063 -0.005137 0.005169 0.001959 5 H -0.000004 -0.032088 0.000000 -0.006038 0.371271 0.000035 6 H -0.003708 -0.000079 -0.002880 0.370551 -0.006344 -0.046999 7 H 0.573725 -0.000001 -0.030469 -0.027489 -0.000004 0.370597 8 H -0.000001 0.583763 0.000002 0.004612 0.368638 -0.000141 9 H -0.030469 0.000002 0.583757 -0.029172 -0.000141 0.368646 10 C -0.027489 0.004612 -0.029172 4.858541 -0.044187 0.378469 11 C -0.000004 0.368638 -0.000141 -0.044187 5.118702 0.004632 12 C 0.370597 -0.000141 0.368646 0.378469 0.004632 5.118672 13 C -0.005135 -0.029168 0.004611 0.400371 0.378478 -0.044175 14 H -0.000002 -0.030465 -0.000001 -0.005142 0.370599 -0.000003 15 H -0.032076 0.000000 -0.032088 -0.035177 0.000035 0.371270 16 H -0.000093 -0.002884 -0.000079 -0.046127 -0.047000 -0.006346 17 C 0.005168 0.000182 -0.005388 0.378482 -0.005296 -0.055924 18 H 0.000011 -0.000001 0.005130 -0.029166 0.000182 -0.005385 19 H -0.000186 -0.000063 0.000011 -0.027496 0.001954 0.005169 20 H -0.000055 -0.000041 -0.000207 -0.035182 -0.000746 -0.004603 13 14 15 16 17 18 1 H -0.035178 -0.000055 0.000127 0.005948 0.000035 0.000000 2 H -0.029170 0.000011 -0.000041 -0.002882 -0.000141 0.000002 3 C 0.378473 0.005169 -0.000746 -0.046999 0.004632 -0.000141 4 H -0.027491 -0.000186 0.000630 -0.003706 -0.000004 -0.000001 5 H -0.035181 -0.032080 0.000011 0.005948 -0.000746 -0.000041 6 H -0.046127 -0.000093 0.005948 0.007267 -0.046999 -0.002886 7 H -0.005135 -0.000002 -0.032076 -0.000093 0.005168 0.000011 8 H -0.029168 -0.030465 0.000000 -0.002884 0.000182 -0.000001 9 H 0.004611 -0.000001 -0.032088 -0.000079 -0.005388 0.005130 10 C 0.400371 -0.005142 -0.035177 -0.046127 0.378482 -0.029166 11 C 0.378478 0.370599 0.000035 -0.047000 -0.005296 0.000182 12 C -0.044175 -0.000003 0.371270 -0.006346 -0.055924 -0.005385 13 C 4.858541 -0.027494 -0.006041 0.370551 -0.044188 0.004612 14 H -0.027494 0.573725 -0.000004 -0.003704 0.001953 -0.000063 15 H -0.006041 -0.000004 0.585581 0.005956 -0.004600 -0.000207 16 H 0.370551 -0.003704 0.005956 0.650073 -0.006344 -0.000079 17 C -0.044188 0.001953 -0.004600 -0.006344 5.118697 0.368638 18 H 0.004612 -0.000063 -0.000207 -0.000079 0.368638 0.583762 19 H -0.005144 0.002277 -0.000055 -0.000093 0.370600 -0.030465 20 H -0.006037 0.000631 0.004332 0.005954 0.371272 -0.032088 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000003 0.000035 4 H -0.000002 -0.000004 5 H 0.000631 0.000127 6 H -0.003703 0.005948 7 H -0.000186 -0.000055 8 H -0.000063 -0.000041 9 H 0.000011 -0.000207 10 C -0.027496 -0.035182 11 C 0.001954 -0.000746 12 C 0.005169 -0.004603 13 C -0.005144 -0.006037 14 H 0.002277 0.000631 15 H -0.000055 0.004332 16 H -0.000093 0.005954 17 C 0.370600 0.371272 18 H -0.030465 -0.032088 19 H 0.573724 -0.032080 20 H -0.032080 0.585589 Mulliken atomic charges: 1 1 H 0.137146 2 H 0.138191 3 C -0.450023 4 H 0.144926 5 H 0.137145 6 H 0.114638 7 H 0.144925 8 H 0.138185 9 H 0.138191 10 C -0.055108 11 C -0.450030 12 C -0.450025 13 C -0.055107 14 H 0.144929 15 H 0.137146 16 H 0.114638 17 C -0.450028 18 H 0.138186 19 H 0.144930 20 H 0.137145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.029761 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.059530 11 C -0.029770 12 C -0.029762 13 C 0.059531 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.029768 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 748.7795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8499 YY= -42.0259 ZZ= -41.1680 XY= 0.0000 XZ= -0.2615 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1687 YY= -0.3447 ZZ= 0.5133 XY= 0.0000 XZ= -0.2615 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0005 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.6157 YYYY= -387.7172 ZZZZ= -93.8553 XXXY= -0.0002 XXXZ= -7.8870 YYYX= 0.0004 YYYZ= -0.0007 ZZZX= 2.6128 ZZZY= 0.0002 XXYY= -164.6639 XXZZ= -107.4936 YYZZ= -81.3013 XXYZ= 0.0002 YYXZ= -0.9187 ZZXY= -0.0001 N-N= 2.615131339591D+02 E-N=-1.069946530184D+03 KE= 2.346307583464D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18293 15.88605 2 (A)--O -10.18274 15.89124 3 (A)--O -10.16767 15.88288 4 (A)--O -10.16767 15.88359 5 (A)--O -10.16766 15.88247 6 (A)--O -10.16766 15.88117 7 (A)--O -0.81120 1.29697 8 (A)--O -0.74155 1.35144 9 (A)--O -0.68620 1.28202 10 (A)--O -0.66280 1.38769 11 (A)--O -0.60278 1.33943 12 (A)--O -0.54323 1.16098 13 (A)--O -0.45145 1.04362 14 (A)--O -0.44963 0.91626 15 (A)--O -0.42550 0.93053 16 (A)--O -0.41631 1.02571 17 (A)--O -0.38749 1.00978 18 (A)--O -0.38353 0.99597 19 (A)--O -0.37338 1.02362 20 (A)--O -0.35837 1.12150 21 (A)--O -0.35061 1.16831 22 (A)--O -0.33586 1.11744 23 (A)--O -0.31400 1.19519 24 (A)--O -0.30734 1.38225 25 (A)--O -0.30193 1.25924 26 (A)--V 0.08376 0.90425 27 (A)--V 0.11728 0.85815 28 (A)--V 0.12941 0.92649 29 (A)--V 0.13415 1.10691 30 (A)--V 0.14196 0.99869 31 (A)--V 0.16131 0.98332 32 (A)--V 0.16428 0.90001 33 (A)--V 0.17864 1.16261 34 (A)--V 0.17994 1.05892 35 (A)--V 0.18738 1.07890 36 (A)--V 0.18885 0.92931 37 (A)--V 0.20558 0.94277 38 (A)--V 0.20663 1.06426 39 (A)--V 0.23787 1.11790 40 (A)--V 0.23794 1.65563 41 (A)--V 0.25378 1.33434 42 (A)--V 0.26824 1.44640 43 (A)--V 0.27807 1.57177 44 (A)--V 0.28088 1.32971 45 (A)--V 0.49499 1.71390 46 (A)--V 0.50450 1.64836 47 (A)--V 0.51434 1.63817 48 (A)--V 0.51673 1.76429 49 (A)--V 0.55017 1.68401 50 (A)--V 0.56486 1.91102 51 (A)--V 0.62274 2.39797 52 (A)--V 0.63151 2.65291 53 (A)--V 0.63473 1.83402 54 (A)--V 0.67443 2.77471 55 (A)--V 0.73755 2.27133 56 (A)--V 0.73824 2.38637 57 (A)--V 0.74184 2.54620 58 (A)--V 0.77884 1.99641 59 (A)--V 0.80955 2.47887 60 (A)--V 0.83945 2.47372 61 (A)--V 0.85234 2.55595 62 (A)--V 0.88756 2.38199 63 (A)--V 0.88801 2.68037 64 (A)--V 0.89878 2.28644 65 (A)--V 0.91575 2.54964 66 (A)--V 0.91701 2.38326 67 (A)--V 0.91818 2.61141 68 (A)--V 0.92661 2.51776 69 (A)--V 0.93661 2.43737 70 (A)--V 0.94280 2.34654 71 (A)--V 0.95595 2.53983 72 (A)--V 0.96374 2.35537 73 (A)--V 0.98831 2.50680 74 (A)--V 0.98952 2.69576 75 (A)--V 1.01653 2.47437 76 (A)--V 1.05576 2.61880 77 (A)--V 1.06270 2.26635 78 (A)--V 1.33076 2.43675 79 (A)--V 1.38414 2.37153 80 (A)--V 1.41068 2.54258 81 (A)--V 1.41776 2.56768 82 (A)--V 1.56964 2.56946 83 (A)--V 1.57636 2.64572 84 (A)--V 1.57858 2.75212 85 (A)--V 1.69315 2.97175 86 (A)--V 1.75345 2.81682 87 (A)--V 1.79375 3.06735 88 (A)--V 1.81665 2.97742 89 (A)--V 1.84751 3.18480 90 (A)--V 1.91768 3.25362 91 (A)--V 1.92012 3.25069 92 (A)--V 1.96191 3.19154 93 (A)--V 2.01208 3.24636 94 (A)--V 2.01327 3.28084 95 (A)--V 2.02777 3.30898 96 (A)--V 2.07574 3.37311 97 (A)--V 2.12130 3.44690 98 (A)--V 2.13077 3.42322 99 (A)--V 2.17982 3.58728 100 (A)--V 2.24873 3.60329 101 (A)--V 2.25765 3.60900 102 (A)--V 2.26144 3.61788 103 (A)--V 2.28291 3.63934 104 (A)--V 2.35812 3.71494 105 (A)--V 2.41305 3.81351 106 (A)--V 2.46034 3.83003 107 (A)--V 2.48315 3.95471 108 (A)--V 2.52111 4.00938 109 (A)--V 2.59502 4.04758 110 (A)--V 2.75765 4.35037 111 (A)--V 2.76991 4.31327 112 (A)--V 2.77571 4.29012 113 (A)--V 4.13639 10.14867 114 (A)--V 4.25478 10.30944 115 (A)--V 4.29100 10.29508 116 (A)--V 4.29293 10.31122 117 (A)--V 4.47130 10.40342 118 (A)--V 4.62536 10.53735 Total kinetic energy from orbitals= 2.346307583464D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010012 -0.000000270 0.000005727 2 1 -0.000007071 0.000006936 0.000006933 3 6 0.000005864 -0.000015236 -0.000021513 4 1 -0.000006084 0.000008692 -0.000000717 5 1 -0.000011457 -0.000002372 -0.000002652 6 1 0.000013432 0.000021624 -0.000002173 7 1 0.000006834 -0.000008466 -0.000000561 8 1 -0.000008776 0.000004412 -0.000008736 9 1 0.000007689 -0.000006545 0.000007186 10 6 0.000033254 -0.000049355 0.000000919 11 6 0.000017132 -0.000019661 0.000025296 12 6 -0.000009557 0.000011776 -0.000021498 13 6 -0.000032818 0.000049659 0.000003683 14 1 -0.000001820 0.000001244 -0.000005030 15 1 0.000010642 0.000001313 0.000004633 16 1 -0.000013481 -0.000021795 0.000000888 17 6 -0.000013310 0.000023186 0.000025044 18 1 0.000007947 -0.000004931 -0.000008793 19 1 0.000000477 -0.000001833 -0.000004687 20 1 0.000011115 0.000001621 -0.000003949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049659 RMS 0.000015260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051760 RMS 0.000009430 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00258 0.00258 0.00258 0.00258 Eigenvalues --- 0.03328 0.03328 0.04615 0.04615 0.04912 Eigenvalues --- 0.04912 0.05281 0.05281 0.05281 0.05281 Eigenvalues --- 0.05493 0.05493 0.05493 0.05493 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16648 0.16648 0.17230 0.17230 Eigenvalues --- 0.27324 0.28658 0.28659 0.28659 0.28659 Eigenvalues --- 0.33425 0.33425 0.33864 0.33864 0.33865 Eigenvalues --- 0.33865 0.34084 0.34084 0.34084 0.34084 Eigenvalues --- 0.34332 0.34332 0.34332 0.343331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.95020286D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063243 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07560 0.00001 0.00000 0.00002 0.00002 2.07561 R2 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07186 R3 2.06773 0.00001 0.00000 0.00002 0.00002 2.06774 R4 2.90721 0.00000 0.00000 0.00002 0.00002 2.90722 R5 2.07559 0.00001 0.00000 0.00002 0.00002 2.07561 R6 2.08312 -0.00002 0.00000 -0.00007 -0.00007 2.08305 R7 2.06773 0.00001 0.00000 0.00002 0.00002 2.06774 R8 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07186 R9 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07186 R10 2.90721 0.00000 0.00000 0.00001 0.00001 2.90722 R11 2.93642 -0.00005 0.00000 -0.00019 -0.00019 2.93623 R12 2.90719 0.00001 0.00000 0.00005 0.00005 2.90724 R13 2.90720 0.00001 0.00000 0.00005 0.00005 2.90725 R14 2.06773 0.00000 0.00000 -0.00001 -0.00001 2.06773 R15 2.07559 0.00001 0.00000 0.00002 0.00002 2.07561 R16 2.08312 -0.00002 0.00000 -0.00007 -0.00007 2.08305 R17 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07186 R18 2.06773 0.00000 0.00000 -0.00001 -0.00001 2.06773 R19 2.07559 0.00001 0.00000 0.00002 0.00002 2.07561 A1 1.87521 0.00001 0.00000 0.00006 0.00006 1.87527 A2 1.88140 0.00001 0.00000 0.00003 0.00003 1.88143 A3 1.93534 -0.00001 0.00000 -0.00004 -0.00004 1.93530 A4 1.87414 0.00001 0.00000 0.00007 0.00007 1.87420 A5 1.93090 -0.00001 0.00000 -0.00005 -0.00005 1.93085 A6 1.96334 -0.00001 0.00000 -0.00006 -0.00006 1.96329 A7 1.88050 0.00000 0.00000 -0.00008 -0.00008 1.88042 A8 1.86951 0.00000 0.00000 0.00002 0.00002 1.86953 A9 1.88049 -0.00001 0.00000 -0.00001 -0.00001 1.88048 A10 1.96106 -0.00002 0.00000 -0.00012 -0.00012 1.96094 A11 1.90751 0.00000 0.00000 0.00003 0.00003 1.90754 A12 1.96095 0.00002 0.00000 0.00015 0.00015 1.96110 A13 1.87522 0.00001 0.00000 0.00004 0.00004 1.87526 A14 1.93532 0.00000 0.00000 -0.00002 -0.00002 1.93530 A15 1.88139 0.00001 0.00000 0.00005 0.00005 1.88144 A16 1.93092 -0.00001 0.00000 -0.00009 -0.00009 1.93083 A17 1.87413 0.00001 0.00000 0.00005 0.00005 1.87418 A18 1.96335 0.00000 0.00000 -0.00002 -0.00002 1.96333 A19 1.87413 0.00001 0.00000 0.00007 0.00007 1.87420 A20 1.96334 -0.00001 0.00000 -0.00005 -0.00005 1.96328 A21 1.88140 0.00001 0.00000 0.00003 0.00003 1.88143 A22 1.93091 -0.00001 0.00000 -0.00006 -0.00006 1.93085 A23 1.87522 0.00001 0.00000 0.00006 0.00006 1.87527 A24 1.93534 -0.00001 0.00000 -0.00004 -0.00004 1.93530 A25 1.96107 -0.00002 0.00000 -0.00012 -0.00012 1.96094 A26 1.90751 0.00000 0.00000 0.00003 0.00003 1.90753 A27 1.88050 0.00000 0.00000 -0.00008 -0.00008 1.88042 A28 1.96094 0.00002 0.00000 0.00016 0.00016 1.96110 A29 1.86951 0.00000 0.00000 0.00002 0.00002 1.86953 A30 1.88049 -0.00001 0.00000 -0.00001 -0.00001 1.88048 A31 1.93091 -0.00001 0.00000 -0.00008 -0.00008 1.93083 A32 1.96335 0.00000 0.00000 -0.00002 -0.00002 1.96333 A33 1.93532 0.00000 0.00000 -0.00002 -0.00002 1.93530 A34 1.87414 0.00001 0.00000 0.00004 0.00004 1.87418 A35 1.87522 0.00001 0.00000 0.00004 0.00004 1.87526 A36 1.88139 0.00001 0.00000 0.00005 0.00005 1.88144 D1 -1.02219 -0.00001 0.00000 -0.00063 -0.00063 -1.02283 D2 1.16698 0.00001 0.00000 -0.00050 -0.00050 1.16648 D3 -3.07748 0.00000 0.00000 -0.00054 -0.00054 -3.07802 D4 -3.10105 -0.00001 0.00000 -0.00065 -0.00065 -3.10170 D5 -0.91188 0.00000 0.00000 -0.00052 -0.00052 -0.91240 D6 1.12684 0.00000 0.00000 -0.00055 -0.00055 1.12629 D7 1.08618 -0.00001 0.00000 -0.00066 -0.00066 1.08552 D8 -3.00784 0.00000 0.00000 -0.00053 -0.00053 -3.00836 D9 -0.96911 0.00000 0.00000 -0.00056 -0.00056 -0.96967 D10 -0.96895 0.00000 0.00000 -0.00068 -0.00068 -0.96963 D11 1.12700 0.00000 0.00000 -0.00067 -0.00067 1.12634 D12 -3.07731 0.00000 0.00000 -0.00066 -0.00066 -3.07797 D13 1.08634 -0.00001 0.00000 -0.00078 -0.00078 1.08556 D14 -3.10090 -0.00001 0.00000 -0.00076 -0.00076 -3.10166 D15 -1.02203 -0.00001 0.00000 -0.00075 -0.00075 -1.02278 D16 -3.00767 0.00000 0.00000 -0.00064 -0.00064 -3.00832 D17 -0.91172 0.00000 0.00000 -0.00063 -0.00063 -0.91235 D18 1.16714 0.00000 0.00000 -0.00062 -0.00062 1.16653 D19 1.07976 0.00000 0.00000 0.00079 0.00079 1.08055 D20 -1.07993 0.00000 0.00000 0.00072 0.00072 -1.07921 D21 3.14155 -0.00001 0.00000 0.00063 0.00063 -3.14100 D22 -0.98202 0.00001 0.00000 0.00093 0.00093 -0.98109 D23 3.14147 0.00001 0.00000 0.00087 0.00087 -3.14084 D24 1.07977 0.00000 0.00000 0.00078 0.00078 1.08055 D25 3.14147 0.00001 0.00000 0.00087 0.00087 -3.14084 D26 0.98178 0.00000 0.00000 0.00081 0.00081 0.98259 D27 -1.07992 0.00000 0.00000 0.00072 0.00072 -1.07920 D28 -1.12647 0.00000 0.00000 -0.00013 -0.00013 -1.12660 D29 0.96950 0.00000 0.00000 -0.00014 -0.00014 0.96935 D30 3.07784 0.00000 0.00000 -0.00011 -0.00011 3.07774 D31 0.91226 0.00000 0.00000 -0.00021 -0.00021 0.91205 D32 3.00823 0.00000 0.00000 -0.00022 -0.00022 3.00801 D33 -1.16661 0.00000 0.00000 -0.00019 -0.00019 -1.16680 D34 3.10150 -0.00001 0.00000 -0.00023 -0.00023 3.10127 D35 -1.08572 -0.00001 0.00000 -0.00025 -0.00025 -1.08596 D36 1.02263 -0.00001 0.00000 -0.00021 -0.00021 1.02242 D37 -1.16676 0.00000 0.00000 -0.00008 -0.00008 -1.16684 D38 1.02248 -0.00001 0.00000 -0.00011 -0.00011 1.02238 D39 3.07769 0.00000 0.00000 0.00000 0.00000 3.07769 D40 0.91211 0.00000 0.00000 -0.00010 -0.00010 0.91201 D41 3.10135 -0.00001 0.00000 -0.00013 -0.00013 3.10123 D42 -1.12663 0.00000 0.00000 -0.00002 -0.00002 -1.12664 D43 3.00807 0.00000 0.00000 -0.00011 -0.00011 3.00796 D44 -1.08587 -0.00001 0.00000 -0.00014 -0.00014 -1.08601 D45 0.96934 0.00000 0.00000 -0.00003 -0.00003 0.96931 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-3.975056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246833 -2.043629 -1.231155 2 1 0 1.522158 -2.053657 -1.198563 3 6 0 0.642809 -1.399477 -1.227632 4 1 0 0.668443 -0.859388 -2.178907 5 1 0 -0.092472 -1.914432 1.442515 6 1 0 -1.506301 -0.210136 0.098048 7 1 0 -0.919868 0.648634 -2.160129 8 1 0 1.661014 -1.937896 1.207553 9 1 0 -1.661549 1.936805 -1.207921 10 6 0 -0.630369 0.453849 0.014738 11 6 0 0.787445 -1.278802 1.274799 12 6 0 -0.787785 1.277932 -1.274795 13 6 0 0.630399 -0.453823 -0.014220 14 1 0 0.919661 -0.650164 2.160572 15 1 0 0.091930 1.913707 -1.443018 16 1 0 1.506367 0.210192 -0.096907 17 6 0 -0.642475 1.400341 1.227513 18 1 0 -1.521672 2.054706 1.198033 19 1 0 -0.668197 0.860950 2.179173 20 1 0 0.247313 2.044296 1.230528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.769320 0.000000 3 C 1.098366 1.096380 0.000000 4 H 1.771550 1.765271 1.094202 0.000000 5 H 2.681237 3.098662 2.817002 3.847962 0.000000 6 H 2.591280 3.775093 2.791171 3.214897 2.590585 7 H 2.926474 3.767025 2.739758 2.190255 4.498104 8 H 3.098122 2.412898 2.693837 3.690052 1.769314 9 H 4.224431 5.104886 4.054780 3.767011 4.931414 10 C 2.817222 3.520377 2.568907 2.867678 2.817204 11 C 2.816824 2.694016 2.509510 3.481113 1.098367 12 C 3.365606 4.054767 3.036009 2.739736 4.249521 13 C 2.185852 2.181139 1.538435 2.202679 2.185864 14 H 3.847891 3.690065 3.481098 4.351777 1.771551 15 H 3.977456 4.224368 3.365569 2.926423 4.797391 16 H 3.072448 2.517719 2.148326 2.486129 3.072480 17 C 4.250001 4.743583 3.939375 4.292852 3.366965 18 H 4.931787 5.646877 4.743439 4.969132 4.225689 19 H 4.499385 4.970079 4.293552 4.872271 2.928629 20 H 4.797415 4.931423 4.249534 4.498108 3.978935 6 7 8 9 10 6 H 0.000000 7 H 2.486112 0.000000 8 H 3.774658 4.969143 0.000000 9 H 2.517739 1.765270 5.646880 0.000000 10 C 1.102303 2.202680 3.520467 2.181143 0.000000 11 C 2.790710 4.292861 1.096381 4.743584 2.569052 12 C 2.148327 1.094202 4.743440 1.096380 1.538437 13 C 2.153480 2.867694 2.181140 3.520376 1.553784 14 H 3.214487 4.872290 1.765249 4.970091 2.868108 15 H 3.072448 1.771551 4.931775 1.769320 2.185853 16 H 3.048089 3.214923 2.517899 3.775081 2.153479 17 C 2.148377 3.481111 4.055896 2.694001 1.538447 18 H 2.517879 3.690049 5.105924 2.412899 2.181136 19 H 2.486106 4.351776 3.768662 3.690069 2.202712 20 H 3.072481 3.847953 4.225746 3.098603 2.185863 11 12 13 14 15 11 C 0.000000 12 C 3.939374 0.000000 13 C 1.538448 2.568905 0.000000 14 H 1.094194 4.293562 2.202713 0.000000 15 H 4.249986 1.098365 2.817199 4.499382 0.000000 16 H 2.148378 2.791168 1.102303 2.486091 2.591256 17 C 3.037221 2.509511 2.569053 2.741431 2.816848 18 H 4.055884 2.693854 3.520467 3.768676 3.098184 19 H 2.741409 3.481102 2.868092 2.192056 3.847903 20 H 3.366999 2.816982 2.817224 2.928677 2.681240 16 17 18 19 20 16 H 0.000000 17 C 2.790710 0.000000 18 H 3.774668 1.096381 0.000000 19 H 3.214460 1.094194 1.765250 0.000000 20 H 2.590605 1.098367 1.769314 1.771551 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1 0 -1.627377 1.340933 1.143131 2 1 0 -2.524608 1.206725 -0.375901 3 6 0 -1.517054 1.254828 0.053718 4 1 0 -1.050604 2.175758 -0.309037 5 1 0 -1.627682 -1.340304 1.143926 6 1 0 0.573273 -0.000528 1.412116 7 1 0 1.050622 2.175753 0.309078 8 1 0 -2.525292 -1.206172 -0.374882 9 1 0 2.524622 1.206712 0.375862 10 6 0 0.708752 -0.000215 0.318170 11 6 0 -1.517634 -1.254682 0.054446 12 6 0 1.517053 1.254830 -0.053718 13 6 0 -0.708751 -0.000214 -0.318170 14 1 0 -1.051847 -2.176019 -0.308102 15 1 0 1.627334 1.340961 -1.143133 16 1 0 -0.573272 -0.000526 -1.412116 17 6 0 1.517635 -1.254681 -0.054446 18 1 0 2.525278 -1.206186 0.374918 19 1 0 1.051828 -2.176023 0.308063 20 1 0 1.627722 -1.340278 -1.143925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1912323 2.8572287 1.8591126 Standard basis: 6-31G(d) (6D, 7F) There are 118 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file: 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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) = -237.082480728 A.U. after 12 cycles Convg = 0.7982D-09 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004871 0.000000803 0.000000210 2 1 -0.000004885 -0.000003697 0.000003337 3 6 0.000007815 -0.000018475 -0.000009850 4 1 0.000004813 -0.000009717 0.000007935 5 1 -0.000003286 0.000002138 -0.000001870 6 1 -0.000004770 0.000006333 0.000001397 7 1 -0.000003648 0.000010583 0.000007493 8 1 -0.000004016 -0.000000839 -0.000000196 9 1 0.000005170 0.000003898 0.000002583 10 6 0.000015511 -0.000019608 -0.000004743 11 6 -0.000002482 -0.000004584 0.000003259 12 6 -0.000009403 0.000016952 -0.000010313 13 6 -0.000015945 0.000019215 -0.000003194 14 1 -0.000005614 0.000004935 0.000001501 15 1 0.000004915 -0.000000633 -0.000000254 16 1 0.000004930 -0.000006245 0.000001276 17 6 0.000003174 0.000005372 0.000002532 18 1 0.000004020 0.000000896 -0.000000550 19 1 0.000005526 -0.000004861 0.000001413 20 1 0.000003047 -0.000002464 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019608 RMS 0.000007269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040918 RMS 0.000010120 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-3.28D-01 RLast= 3.69D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00241 0.00253 0.00258 0.00258 0.00384 Eigenvalues --- 0.03289 0.03328 0.04615 0.04741 0.04912 Eigenvalues --- 0.05103 0.05280 0.05281 0.05282 0.05386 Eigenvalues --- 0.05493 0.05493 0.05493 0.05544 0.14472 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16648 0.17181 0.17230 0.23967 Eigenvalues --- 0.25831 0.28526 0.28659 0.28659 0.29773 Eigenvalues --- 0.33013 0.33425 0.33824 0.33864 0.33865 Eigenvalues --- 0.33872 0.34020 0.34084 0.34084 0.34085 Eigenvalues --- 0.34332 0.34332 0.34332 0.350621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96059804D-08. Quartic linear search produced a step of -0.59854. Iteration 1 RMS(Cart)= 0.00057887 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07561 0.00000 -0.00001 0.00001 0.00000 2.07561 R2 2.07186 0.00000 0.00001 -0.00002 -0.00001 2.07185 R3 2.06774 -0.00001 -0.00001 0.00000 -0.00001 2.06773 R4 2.90722 0.00002 -0.00001 0.00003 0.00002 2.90725 R5 2.07561 0.00000 -0.00001 0.00002 0.00000 2.07561 R6 2.08305 0.00000 0.00004 -0.00005 -0.00001 2.08304 R7 2.06774 -0.00001 -0.00001 0.00000 -0.00001 2.06773 R8 2.07186 0.00000 0.00001 -0.00002 -0.00001 2.07185 R9 2.07186 0.00000 0.00001 -0.00002 -0.00001 2.07185 R10 2.90722 0.00001 -0.00001 0.00003 0.00002 2.90725 R11 2.93623 0.00000 0.00011 -0.00015 -0.00004 2.93619 R12 2.90724 0.00000 -0.00003 0.00004 0.00001 2.90725 R13 2.90725 0.00000 -0.00003 0.00003 0.00001 2.90725 R14 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R15 2.07561 0.00000 -0.00001 0.00001 0.00000 2.07561 R16 2.08305 0.00000 0.00004 -0.00005 -0.00001 2.08304 R17 2.07186 0.00000 0.00001 -0.00002 -0.00001 2.07185 R18 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R19 2.07561 0.00000 -0.00001 0.00001 0.00000 2.07561 A1 1.87527 0.00000 -0.00003 0.00004 0.00001 1.87528 A2 1.88143 0.00000 -0.00002 0.00004 0.00002 1.88144 A3 1.93530 0.00000 0.00002 -0.00003 -0.00001 1.93530 A4 1.87420 0.00000 -0.00004 0.00004 0.00001 1.87421 A5 1.93085 0.00000 0.00003 -0.00006 -0.00003 1.93082 A6 1.96329 0.00001 0.00003 -0.00003 0.00001 1.96329 A7 1.88042 -0.00001 0.00005 -0.00004 0.00000 1.88043 A8 1.86953 0.00000 -0.00001 0.00003 0.00002 1.86955 A9 1.88048 0.00001 0.00001 -0.00005 -0.00004 1.88044 A10 1.96094 0.00004 0.00007 0.00002 0.00009 1.96103 A11 1.90754 -0.00001 -0.00002 -0.00001 -0.00002 1.90751 A12 1.96110 -0.00003 -0.00009 0.00004 -0.00005 1.96105 A13 1.87526 0.00000 -0.00002 0.00004 0.00002 1.87528 A14 1.93530 0.00000 0.00001 -0.00002 -0.00001 1.93529 A15 1.88144 0.00000 -0.00003 0.00004 0.00001 1.88145 A16 1.93083 0.00000 0.00005 -0.00006 -0.00001 1.93082 A17 1.87418 0.00000 -0.00003 0.00005 0.00002 1.87420 A18 1.96333 -0.00001 0.00001 -0.00003 -0.00002 1.96330 A19 1.87420 0.00000 -0.00004 0.00005 0.00001 1.87421 A20 1.96328 0.00001 0.00003 -0.00003 0.00001 1.96329 A21 1.88143 0.00000 -0.00002 0.00003 0.00002 1.88145 A22 1.93085 0.00000 0.00003 -0.00006 -0.00003 1.93082 A23 1.87527 0.00000 -0.00003 0.00004 0.00001 1.87528 A24 1.93530 0.00000 0.00002 -0.00003 -0.00001 1.93530 A25 1.96094 0.00004 0.00007 0.00001 0.00009 1.96103 A26 1.90753 -0.00001 -0.00002 -0.00001 -0.00002 1.90751 A27 1.88042 -0.00001 0.00005 -0.00005 0.00000 1.88043 A28 1.96110 -0.00003 -0.00009 0.00005 -0.00005 1.96105 A29 1.86953 0.00000 -0.00001 0.00003 0.00002 1.86955 A30 1.88048 0.00001 0.00000 -0.00005 -0.00004 1.88044 A31 1.93083 0.00000 0.00005 -0.00006 -0.00001 1.93082 A32 1.96333 -0.00001 0.00001 -0.00004 -0.00002 1.96330 A33 1.93530 0.00000 0.00001 -0.00002 -0.00001 1.93529 A34 1.87418 0.00000 -0.00002 0.00005 0.00002 1.87420 A35 1.87526 0.00000 -0.00002 0.00004 0.00002 1.87528 A36 1.88144 0.00000 -0.00003 0.00004 0.00001 1.88145 D1 -1.02283 0.00001 0.00038 0.00003 0.00041 -1.02242 D2 1.16648 -0.00001 0.00030 0.00009 0.00039 1.16687 D3 -3.07802 -0.00001 0.00032 0.00001 0.00033 -3.07769 D4 -3.10170 0.00001 0.00039 0.00003 0.00042 -3.10128 D5 -0.91240 0.00000 0.00031 0.00010 0.00041 -0.91199 D6 1.12629 0.00000 0.00033 0.00001 0.00034 1.12663 D7 1.08552 0.00002 0.00040 0.00004 0.00043 1.08595 D8 -3.00836 0.00000 0.00031 0.00010 0.00041 -3.00795 D9 -0.96967 0.00000 0.00034 0.00002 0.00035 -0.96932 D10 -0.96963 0.00000 0.00041 -0.00006 0.00035 -0.96928 D11 1.12634 0.00000 0.00040 -0.00006 0.00034 1.12668 D12 -3.07797 -0.00001 0.00039 -0.00006 0.00033 -3.07764 D13 1.08556 0.00002 0.00046 -0.00003 0.00043 1.08599 D14 -3.10166 0.00001 0.00046 -0.00003 0.00042 -3.10124 D15 -1.02278 0.00001 0.00045 -0.00004 0.00041 -1.02237 D16 -3.00832 0.00000 0.00039 0.00003 0.00041 -3.00790 D17 -0.91235 0.00000 0.00038 0.00003 0.00041 -0.91195 D18 1.16653 -0.00001 0.00037 0.00002 0.00039 1.16692 D19 1.08055 0.00000 -0.00047 -0.00033 -0.00080 1.07975 D20 -1.07921 0.00000 -0.00043 -0.00036 -0.00080 -1.08000 D21 -3.14100 0.00001 -0.00038 -0.00035 -0.00073 3.14145 D22 -0.98109 -0.00002 -0.00056 -0.00031 -0.00086 -0.98195 D23 -3.14084 -0.00001 -0.00052 -0.00034 -0.00086 3.14148 D24 1.08055 0.00000 -0.00047 -0.00033 -0.00080 1.07975 D25 -3.14084 -0.00001 -0.00052 -0.00034 -0.00086 3.14148 D26 0.98259 -0.00001 -0.00049 -0.00038 -0.00086 0.98173 D27 -1.07920 0.00000 -0.00043 -0.00037 -0.00080 -1.08000 D28 -1.12660 0.00000 0.00008 0.00013 0.00021 -1.12639 D29 0.96935 0.00000 0.00009 0.00013 0.00021 0.96956 D30 3.07774 0.00000 0.00007 0.00013 0.00020 3.07793 D31 0.91205 -0.00001 0.00012 0.00005 0.00017 0.91222 D32 3.00801 -0.00001 0.00013 0.00004 0.00018 3.00818 D33 -1.16680 -0.00001 0.00011 0.00005 0.00016 -1.16663 D34 3.10127 0.00001 0.00014 0.00010 0.00023 3.10150 D35 -1.08596 0.00001 0.00015 0.00009 0.00024 -1.08573 D36 1.02242 0.00001 0.00013 0.00010 0.00023 1.02264 D37 -1.16684 -0.00001 0.00005 0.00012 0.00016 -1.16668 D38 1.02238 0.00001 0.00006 0.00016 0.00023 1.02260 D39 3.07769 0.00000 0.00000 0.00020 0.00020 3.07789 D40 0.91201 -0.00001 0.00006 0.00011 0.00017 0.91218 D41 3.10123 0.00001 0.00008 0.00016 0.00023 3.10146 D42 -1.12664 0.00000 0.00001 0.00020 0.00021 -1.12644 D43 3.00796 -0.00001 0.00007 0.00011 0.00018 3.00814 D44 -1.08601 0.00001 0.00008 0.00015 0.00024 -1.08577 D45 0.96931 0.00000 0.00002 0.00019 0.00021 0.96952 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-3.084112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0984 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0942 -DE/DX = 0.0 ! ! R4 R(3,13) 1.5384 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0984 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R7 R(7,12) 1.0942 -DE/DX = 0.0 ! ! R8 R(8,11) 1.0964 -DE/DX = 0.0 ! ! R9 R(9,12) 1.0964 -DE/DX = 0.0 ! ! R10 R(10,12) 1.5384 -DE/DX = 0.0 ! ! R11 R(10,13) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,17) 1.5384 -DE/DX = 0.0 ! ! R13 R(11,13) 1.5384 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0984 -DE/DX = 0.0 ! ! R16 R(13,16) 1.1023 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0964 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0942 -DE/DX = 0.0 ! ! R19 R(17,20) 1.0984 -DE/DX = 0.0 ! ! A1 A(1,3,2) 107.4451 -DE/DX = 0.0 ! ! A2 A(1,3,4) 107.7979 -DE/DX = 0.0 ! ! A3 A(1,3,13) 110.8846 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.3839 -DE/DX = 0.0 ! ! A5 A(2,3,13) 110.6295 -DE/DX = 0.0 ! ! A6 A(4,3,13) 112.488 -DE/DX = 0.0 ! ! A7 A(6,10,12) 107.7404 -DE/DX = 0.0 ! ! A8 A(6,10,13) 107.1163 -DE/DX = 0.0 ! ! A9 A(6,10,17) 107.7435 -DE/DX = 0.0 ! ! A10 A(12,10,13) 112.3536 -DE/DX = 0.0 ! ! A11 A(12,10,17) 109.2937 -DE/DX = 0.0 ! ! A12 A(13,10,17) 112.363 -DE/DX = 0.0 ! ! A13 A(5,11,8) 107.4445 -DE/DX = 0.0 ! ! A14 A(5,11,13) 110.8846 -DE/DX = 0.0 ! ! A15 A(5,11,14) 107.7985 -DE/DX = 0.0 ! ! A16 A(8,11,13) 110.6286 -DE/DX = 0.0 ! ! A17 A(8,11,14) 107.3825 -DE/DX = 0.0 ! ! A18 A(13,11,14) 112.4903 -DE/DX = 0.0 ! ! A19 A(7,12,9) 107.3838 -DE/DX = 0.0 ! ! A20 A(7,12,10) 112.4879 -DE/DX = 0.0 ! ! A21 A(7,12,15) 107.7979 -DE/DX = 0.0 ! ! A22 A(9,12,10) 110.6297 -DE/DX = 0.0 ! ! A23 A(9,12,15) 107.4452 -DE/DX = 0.0 ! ! A24 A(10,12,15) 110.8846 -DE/DX = 0.0 ! ! A25 A(3,13,10) 112.3538 -DE/DX = 0.0 ! ! A26 A(3,13,11) 109.2937 -DE/DX = 0.0 ! ! A27 A(3,13,16) 107.7404 -DE/DX = 0.0 ! ! A28 A(10,13,11) 112.3628 -DE/DX = 0.0 ! ! A29 A(10,13,16) 107.1162 -DE/DX = 0.0 ! ! A30 A(11,13,16) 107.7435 -DE/DX = 0.0 ! ! A31 A(10,17,18) 110.6284 -DE/DX = 0.0 ! ! A32 A(10,17,19) 112.4903 -DE/DX = 0.0 ! ! A33 A(10,17,20) 110.8846 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.3826 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.4445 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.7984 -DE/DX = 0.0 ! ! D1 D(1,3,13,10) -58.6037 -DE/DX = 0.0 ! ! D2 D(1,3,13,11) 66.8344 -DE/DX = 0.0 ! ! D3 D(1,3,13,16) -176.3574 -DE/DX = 0.0 ! ! D4 D(2,3,13,10) -177.7145 -DE/DX = 0.0 ! ! D5 D(2,3,13,11) -52.2764 -DE/DX = 0.0 ! ! D6 D(2,3,13,16) 64.5318 -DE/DX = 0.0 ! ! D7 D(4,3,13,10) 62.1954 -DE/DX = 0.0 ! ! D8 D(4,3,13,11) -172.3665 -DE/DX = 0.0 ! ! D9 D(4,3,13,16) -55.5583 -DE/DX = 0.0 ! ! D10 D(6,10,12,7) -55.5556 -DE/DX = 0.0 ! ! D11 D(6,10,12,9) 64.5343 -DE/DX = 0.0 ! ! D12 D(6,10,12,15) -176.3547 -DE/DX = 0.0 ! ! D13 D(13,10,12,7) 62.198 -DE/DX = 0.0 ! ! D14 D(13,10,12,9) -177.7121 -DE/DX = 0.0 ! ! D15 D(13,10,12,15) -58.6011 -DE/DX = 0.0 ! ! D16 D(17,10,12,7) -172.3639 -DE/DX = 0.0 ! ! D17 D(17,10,12,9) -52.2739 -DE/DX = 0.0 ! ! D18 D(17,10,12,15) 66.837 -DE/DX = 0.0 ! ! D19 D(6,10,13,3) 61.9108 -DE/DX = 0.0 ! ! D20 D(6,10,13,11) -61.834 -DE/DX = 0.0 ! ! D21 D(6,10,13,16) 180.034 -DE/DX = 0.0 ! ! D22 D(12,10,13,3) -56.2122 -DE/DX = 0.0 ! ! D23 D(12,10,13,11) 180.043 -DE/DX = 0.0 ! ! D24 D(12,10,13,16) 61.911 -DE/DX = 0.0 ! ! D25 D(17,10,13,3) 180.043 -DE/DX = 0.0 ! ! D26 D(17,10,13,11) 56.2982 -DE/DX = 0.0 ! ! D27 D(17,10,13,16) -61.8338 -DE/DX = 0.0 ! ! D28 D(6,10,17,18) -64.5494 -DE/DX = 0.0 ! ! D29 D(6,10,17,19) 55.5398 -DE/DX = 0.0 ! ! D30 D(6,10,17,20) 176.3412 -DE/DX = 0.0 ! ! D31 D(12,10,17,18) 52.2568 -DE/DX = 0.0 ! ! D32 D(12,10,17,19) 172.3461 -DE/DX = 0.0 ! ! D33 D(12,10,17,20) -66.8525 -DE/DX = 0.0 ! ! D34 D(13,10,17,18) 177.6896 -DE/DX = 0.0 ! ! D35 D(13,10,17,19) -62.2212 -DE/DX = 0.0 ! ! D36 D(13,10,17,20) 58.5802 -DE/DX = 0.0 ! ! D37 D(5,11,13,3) -66.855 -DE/DX = 0.0 ! ! D38 D(5,11,13,10) 58.5779 -DE/DX = 0.0 ! ! D39 D(5,11,13,16) 176.3387 -DE/DX = 0.0 ! ! D40 D(8,11,13,3) 52.2544 -DE/DX = 0.0 ! ! D41 D(8,11,13,10) 177.6873 -DE/DX = 0.0 ! ! D42 D(8,11,13,16) -64.5519 -DE/DX = 0.0 ! ! D43 D(14,11,13,3) 172.3435 -DE/DX = 0.0 ! ! D44 D(14,11,13,10) -62.2236 -DE/DX = 0.0 ! ! D45 D(14,11,13,16) 55.5373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246833 -2.043629 -1.231155 2 1 0 1.522158 -2.053657 -1.198563 3 6 0 0.642809 -1.399477 -1.227632 4 1 0 0.668443 -0.859388 -2.178907 5 1 0 -0.092472 -1.914432 1.442515 6 1 0 -1.506301 -0.210136 0.098048 7 1 0 -0.919868 0.648634 -2.160129 8 1 0 1.661014 -1.937896 1.207553 9 1 0 -1.661549 1.936805 -1.207921 10 6 0 -0.630369 0.453849 0.014738 11 6 0 0.787445 -1.278802 1.274799 12 6 0 -0.787785 1.277932 -1.274795 13 6 0 0.630399 -0.453823 -0.014220 14 1 0 0.919661 -0.650164 2.160572 15 1 0 0.091930 1.913707 -1.443018 16 1 0 1.506367 0.210192 -0.096907 17 6 0 -0.642475 1.400341 1.227513 18 1 0 -1.521672 2.054706 1.198033 19 1 0 -0.668197 0.860950 2.179173 20 1 0 0.247313 2.044296 1.230528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.769320 0.000000 3 C 1.098366 1.096380 0.000000 4 H 1.771550 1.765271 1.094202 0.000000 5 H 2.681237 3.098662 2.817002 3.847962 0.000000 6 H 2.591280 3.775093 2.791171 3.214897 2.590585 7 H 2.926474 3.767025 2.739758 2.190255 4.498104 8 H 3.098122 2.412898 2.693837 3.690052 1.769314 9 H 4.224431 5.104886 4.054780 3.767011 4.931414 10 C 2.817222 3.520377 2.568907 2.867678 2.817204 11 C 2.816824 2.694016 2.509510 3.481113 1.098367 12 C 3.365606 4.054767 3.036009 2.739736 4.249521 13 C 2.185852 2.181139 1.538435 2.202679 2.185864 14 H 3.847891 3.690065 3.481098 4.351777 1.771551 15 H 3.977456 4.224368 3.365569 2.926423 4.797391 16 H 3.072448 2.517719 2.148326 2.486129 3.072480 17 C 4.250001 4.743583 3.939375 4.292852 3.366965 18 H 4.931787 5.646877 4.743439 4.969132 4.225689 19 H 4.499385 4.970079 4.293552 4.872271 2.928629 20 H 4.797415 4.931423 4.249534 4.498108 3.978935 6 7 8 9 10 6 H 0.000000 7 H 2.486112 0.000000 8 H 3.774658 4.969143 0.000000 9 H 2.517739 1.765270 5.646880 0.000000 10 C 1.102303 2.202680 3.520467 2.181143 0.000000 11 C 2.790710 4.292861 1.096381 4.743584 2.569052 12 C 2.148327 1.094202 4.743440 1.096380 1.538437 13 C 2.153480 2.867694 2.181140 3.520376 1.553784 14 H 3.214487 4.872290 1.765249 4.970091 2.868108 15 H 3.072448 1.771551 4.931775 1.769320 2.185853 16 H 3.048089 3.214923 2.517899 3.775081 2.153479 17 C 2.148377 3.481111 4.055896 2.694001 1.538447 18 H 2.517879 3.690049 5.105924 2.412899 2.181136 19 H 2.486106 4.351776 3.768662 3.690069 2.202712 20 H 3.072481 3.847953 4.225746 3.098603 2.185863 11 12 13 14 15 11 C 0.000000 12 C 3.939374 0.000000 13 C 1.538448 2.568905 0.000000 14 H 1.094194 4.293562 2.202713 0.000000 15 H 4.249986 1.098365 2.817199 4.499382 0.000000 16 H 2.148378 2.791168 1.102303 2.486091 2.591256 17 C 3.037221 2.509511 2.569053 2.741431 2.816848 18 H 4.055884 2.693854 3.520467 3.768676 3.098184 19 H 2.741409 3.481102 2.868092 2.192056 3.847903 20 H 3.366999 2.816982 2.817224 2.928677 2.681240 16 17 18 19 20 16 H 0.000000 17 C 2.790710 0.000000 18 H 3.774668 1.096381 0.000000 19 H 3.214460 1.094194 1.765250 0.000000 20 H 2.590605 1.098367 1.769314 1.771551 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1 0 -1.627377 1.340933 1.143131 2 1 0 -2.524608 1.206725 -0.375901 3 6 0 -1.517054 1.254828 0.053718 4 1 0 -1.050604 2.175758 -0.309037 5 1 0 -1.627682 -1.340304 1.143926 6 1 0 0.573273 -0.000528 1.412116 7 1 0 1.050622 2.175753 0.309078 8 1 0 -2.525292 -1.206172 -0.374882 9 1 0 2.524622 1.206712 0.375862 10 6 0 0.708752 -0.000215 0.318170 11 6 0 -1.517634 -1.254682 0.054446 12 6 0 1.517053 1.254830 -0.053718 13 6 0 -0.708751 -0.000214 -0.318170 14 1 0 -1.051847 -2.176019 -0.308102 15 1 0 1.627334 1.340961 -1.143133 16 1 0 -0.573272 -0.000526 -1.412116 17 6 0 1.517635 -1.254681 -0.054446 18 1 0 2.525278 -1.206186 0.374918 19 1 0 1.051828 -2.176023 0.308063 20 1 0 1.627722 -1.340278 -1.143925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1912323 2.8572287 1.8591126 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18292 -10.18273 -10.16767 -10.16767 -10.16766 Alpha occ. eigenvalues -- -10.16766 -0.81121 -0.74155 -0.68620 -0.66279 Alpha occ. eigenvalues -- -0.60279 -0.54323 -0.45145 -0.44964 -0.42550 Alpha occ. eigenvalues -- -0.41631 -0.38749 -0.38352 -0.37338 -0.35837 Alpha occ. eigenvalues -- -0.35063 -0.33586 -0.31399 -0.30732 -0.30194 Alpha virt. eigenvalues -- 0.08376 0.11729 0.12941 0.13415 0.14195 Alpha virt. eigenvalues -- 0.16133 0.16429 0.17862 0.17993 0.18739 Alpha virt. eigenvalues -- 0.18886 0.20557 0.20666 0.23790 0.23794 Alpha virt. eigenvalues -- 0.25377 0.26822 0.27807 0.28090 0.49500 Alpha virt. eigenvalues -- 0.50451 0.51432 0.51673 0.55018 0.56487 Alpha virt. eigenvalues -- 0.62271 0.63151 0.63475 0.67443 0.73753 Alpha virt. eigenvalues -- 0.73824 0.74186 0.77883 0.80954 0.83943 Alpha virt. eigenvalues -- 0.85234 0.88755 0.88802 0.89883 0.91576 Alpha virt. eigenvalues -- 0.91701 0.91821 0.92659 0.93661 0.94280 Alpha virt. eigenvalues -- 0.95595 0.96376 0.98832 0.98953 1.01655 Alpha virt. eigenvalues -- 1.05578 1.06270 1.33078 1.38414 1.41064 Alpha virt. eigenvalues -- 1.41775 1.56967 1.57640 1.57857 1.69323 Alpha virt. eigenvalues -- 1.75347 1.79372 1.81669 1.84750 1.91768 Alpha virt. eigenvalues -- 1.92019 1.96188 2.01211 2.01330 2.02776 Alpha virt. eigenvalues -- 2.07579 2.12130 2.13082 2.17980 2.24874 Alpha virt. eigenvalues -- 2.25763 2.26143 2.28290 2.35810 2.41304 Alpha virt. eigenvalues -- 2.46030 2.48312 2.52112 2.59506 2.75764 Alpha virt. eigenvalues -- 2.76996 2.77575 4.13640 4.25477 4.29101 Alpha virt. eigenvalues -- 4.29294 4.47131 4.62538 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18292 -10.18273 -10.16767 -10.16767 -10.16766 1 1 H 1S -0.00018 -0.00012 -0.00001 -0.00013 0.00005 2 2S -0.00024 0.00021 -0.00101 -0.00117 -0.00187 3 2 H 1S -0.00013 -0.00010 -0.00002 -0.00007 0.00004 4 2S 0.00009 -0.00029 -0.00099 -0.00110 -0.00165 5 3 C 1S 0.00455 0.00492 -0.26424 -0.34112 -0.65157 6 2S -0.00008 0.00019 -0.01342 -0.01753 -0.03283 7 2PX -0.00007 0.00008 0.00003 0.00006 -0.00006 8 2PY 0.00002 -0.00004 0.00010 0.00007 -0.00003 9 2PZ 0.00000 0.00005 -0.00004 -0.00006 -0.00001 10 3S 0.00409 0.00338 0.00447 0.00756 0.01135 11 3PX 0.00100 0.00079 -0.00035 0.00036 0.00046 12 3PY -0.00137 -0.00145 -0.00041 -0.00104 -0.00045 13 3PZ -0.00013 -0.00050 0.00025 0.00012 -0.00013 14 4XX -0.00020 -0.00014 0.00238 0.00308 0.00594 15 4YY -0.00029 -0.00020 0.00243 0.00311 0.00602 16 4ZZ -0.00015 -0.00006 0.00236 0.00303 0.00593 17 4XY 0.00010 0.00009 0.00001 -0.00007 -0.00005 18 4XZ 0.00009 0.00000 -0.00001 -0.00002 -0.00001 19 4YZ -0.00007 -0.00010 0.00000 0.00002 0.00003 20 4 H 1S -0.00012 -0.00015 0.00005 0.00000 0.00002 21 2S -0.00026 0.00021 -0.00040 -0.00073 -0.00198 22 5 H 1S -0.00018 -0.00012 -0.00002 0.00010 0.00004 23 2S -0.00024 0.00021 0.00208 0.00176 -0.00055 24 6 H 1S -0.00006 -0.00029 0.00004 -0.00007 -0.00009 25 2S 0.00204 -0.00215 -0.00014 -0.00011 0.00031 26 7 H 1S -0.00012 0.00015 -0.00005 0.00000 -0.00002 27 2S -0.00026 -0.00021 0.00037 -0.00076 0.00199 28 8 H 1S -0.00013 -0.00010 -0.00002 0.00003 0.00004 29 2S 0.00009 -0.00029 0.00191 0.00170 -0.00041 30 9 H 1S -0.00013 0.00010 0.00001 -0.00007 -0.00004 31 2S 0.00009 0.00029 0.00095 -0.00115 0.00165 32 10 C 1S 0.70220 -0.70236 0.00277 -0.00180 -0.00653 33 2S 0.03536 -0.03581 0.00011 -0.00015 -0.00026 34 2PX 0.00007 -0.00007 0.00007 0.00001 -0.00016 35 2PY 0.00000 0.00000 0.00002 0.00023 0.00001 36 2PZ -0.00004 0.00007 -0.00002 -0.00001 0.00005 37 3S -0.01253 0.02005 -0.00124 0.00088 0.00294 38 3PX -0.00195 -0.00175 -0.00075 0.00006 0.00173 39 3PY 0.00000 0.00000 0.00086 -0.00278 0.00040 40 3PZ 0.00053 -0.00148 0.00017 0.00013 -0.00039 41 4XX -0.00635 0.00594 0.00005 -0.00004 -0.00011 42 4YY -0.00624 0.00601 0.00005 -0.00008 -0.00013 43 4ZZ -0.00614 0.00590 -0.00002 -0.00002 0.00004 44 4XY 0.00000 0.00000 -0.00009 0.00007 -0.00004 45 4XZ -0.00013 -0.00007 0.00000 0.00001 0.00000 46 4YZ 0.00000 0.00000 0.00005 -0.00005 0.00002 47 11 C 1S 0.00455 0.00492 0.66738 0.59521 -0.25420 48 2S -0.00008 0.00019 0.03370 0.03020 -0.01274 49 2PX -0.00007 0.00008 0.00003 -0.00007 -0.00007 50 2PY -0.00002 0.00004 0.00005 0.00006 0.00009 51 2PZ 0.00000 0.00005 0.00003 0.00007 0.00002 52 3S 0.00410 0.00338 -0.01152 -0.01125 0.00455 53 3PX 0.00100 0.00079 -0.00010 -0.00044 0.00057 54 3PY 0.00137 0.00145 -0.00061 -0.00093 0.00002 55 3PZ -0.00013 -0.00050 -0.00008 -0.00004 -0.00027 56 4XX -0.00020 -0.00014 -0.00607 -0.00546 0.00234 57 4YY -0.00029 -0.00020 -0.00616 -0.00545 0.00235 58 4ZZ -0.00015 -0.00006 -0.00605 -0.00541 0.00234 59 4XY -0.00010 -0.00009 -0.00003 -0.00008 0.00004 60 4XZ 0.00009 0.00000 0.00002 0.00002 0.00000 61 4YZ 0.00007 0.00010 0.00002 0.00003 -0.00002 62 12 C 1S 0.00455 -0.00492 0.25056 -0.35651 0.65476 63 2S -0.00008 -0.00019 0.01271 -0.01831 0.03299 64 2PX 0.00007 0.00008 0.00003 -0.00006 -0.00006 65 2PY 0.00002 0.00004 -0.00010 0.00008 0.00003 66 2PZ 0.00000 0.00005 -0.00003 0.00006 -0.00001 67 3S 0.00409 -0.00338 -0.00416 0.00782 -0.01139 68 3PX -0.00100 0.00079 -0.00036 -0.00034 0.00046 69 3PY -0.00137 0.00145 0.00036 -0.00106 0.00045 70 3PZ 0.00013 -0.00050 0.00024 -0.00013 -0.00013 71 4XX -0.00020 0.00014 -0.00226 0.00322 -0.00598 72 4YY -0.00029 0.00020 -0.00231 0.00326 -0.00604 73 4ZZ -0.00015 0.00006 -0.00224 0.00316 -0.00596 74 4XY -0.00010 0.00009 0.00001 0.00007 -0.00005 75 4XZ 0.00009 0.00000 0.00001 -0.00002 0.00001 76 4YZ 0.00007 -0.00010 0.00000 -0.00002 0.00003 77 13 C 1S 0.70219 0.70237 -0.00287 -0.00171 0.00646 78 2S 0.03536 0.03581 -0.00012 -0.00014 0.00026 79 2PX -0.00007 -0.00007 0.00007 -0.00002 -0.00017 80 2PY 0.00000 0.00000 -0.00001 0.00023 -0.00001 81 2PZ 0.00004 0.00007 -0.00002 0.00001 0.00005 82 3S -0.01253 -0.02005 0.00129 0.00084 -0.00291 83 3PX 0.00195 -0.00175 -0.00075 -0.00003 0.00173 84 3PY 0.00000 0.00000 -0.00098 -0.00273 -0.00041 85 3PZ -0.00053 -0.00148 0.00017 -0.00013 -0.00039 86 4XX -0.00635 -0.00594 -0.00005 -0.00004 0.00011 87 4YY -0.00624 -0.00601 -0.00006 -0.00008 0.00012 88 4ZZ -0.00614 -0.00590 0.00001 -0.00002 -0.00004 89 4XY 0.00000 0.00000 -0.00009 -0.00007 -0.00004 90 4XZ -0.00013 0.00007 0.00000 0.00001 0.00000 91 4YZ 0.00000 0.00000 0.00006 0.00005 0.00002 92 14 H 1S -0.00012 -0.00015 -0.00005 -0.00003 -0.00003 93 2S -0.00026 0.00021 0.00175 0.00147 -0.00106 94 15 H 1S -0.00018 0.00012 0.00001 -0.00013 -0.00005 95 2S -0.00024 -0.00021 0.00096 -0.00122 0.00188 96 16 H 1S -0.00006 0.00029 -0.00004 -0.00006 0.00009 97 2S 0.00204 0.00215 0.00013 -0.00011 -0.00031 98 17 C 1S 0.00455 -0.00492 -0.63872 0.62318 0.26070 99 2S -0.00008 -0.00019 -0.03224 0.03162 0.01307 100 2PX 0.00007 0.00008 0.00003 0.00007 -0.00006 101 2PY -0.00002 -0.00004 -0.00005 0.00006 -0.00009 102 2PZ 0.00000 0.00005 0.00003 -0.00007 0.00002 103 3S 0.00410 -0.00338 0.01099 -0.01173 -0.00465 104 3PX -0.00100 0.00079 -0.00008 0.00044 0.00057 105 3PY 0.00137 -0.00145 0.00057 -0.00096 -0.00003 106 3PZ 0.00013 -0.00050 -0.00007 0.00005 -0.00027 107 4XX -0.00020 0.00014 0.00581 -0.00572 -0.00240 108 4YY -0.00029 0.00020 0.00589 -0.00571 -0.00241 109 4ZZ -0.00015 0.00006 0.00579 -0.00567 -0.00240 110 4XY 0.00010 -0.00009 -0.00003 0.00008 0.00004 111 4XZ 0.00009 0.00000 -0.00002 0.00003 0.00000 112 4YZ -0.00007 0.00010 0.00002 -0.00003 -0.00002 113 18 H 1S -0.00013 0.00010 0.00002 0.00003 -0.00004 114 2S 0.00009 0.00029 -0.00183 0.00179 0.00042 115 19 H 1S -0.00012 0.00015 0.00005 -0.00003 0.00003 116 2S -0.00026 -0.00021 -0.00168 0.00154 0.00108 117 20 H 1S -0.00018 0.00012 0.00003 0.00009 -0.00004 118 2S -0.00024 -0.00022 -0.00200 0.00185 0.00057 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16766 -0.81121 -0.74155 -0.68620 -0.66279 1 1 H 1S -0.00003 0.03556 0.05195 -0.06581 0.07206 2 2S 0.00153 0.00728 0.01106 -0.01791 0.02047 3 2 H 1S -0.00006 0.03319 0.05691 -0.06253 0.07257 4 2S 0.00154 0.00565 0.01315 -0.01699 0.01892 5 3 C 1S 0.61249 -0.06754 -0.08900 0.09780 -0.10170 6 2S 0.03070 0.12671 0.16887 -0.18843 0.19644 7 2PX -0.00003 0.02519 0.00313 -0.00725 -0.00980 8 2PY 0.00002 -0.03543 -0.03233 -0.01959 0.02301 9 2PZ 0.00004 -0.00683 -0.00766 0.00026 0.00209 10 3S -0.00965 0.09570 0.14663 -0.17539 0.19606 11 3PX -0.00027 0.00398 -0.00278 -0.00260 -0.00592 12 3PY 0.00009 -0.00482 -0.00506 -0.00917 0.01211 13 3PZ 0.00013 -0.00133 -0.00138 -0.00179 -0.00027 14 4XX -0.00570 0.00063 -0.00089 -0.00076 -0.00007 15 4YY -0.00564 0.00292 0.00218 0.00237 -0.00245 16 4ZZ -0.00570 -0.00125 -0.00064 -0.00068 0.00133 17 4XY 0.00004 -0.00314 -0.00099 -0.00202 0.00221 18 4XZ 0.00001 -0.00078 -0.00001 -0.00018 0.00061 19 4YZ -0.00004 0.00121 0.00083 0.00111 -0.00122 20 4 H 1S -0.00006 0.03475 0.04653 -0.07615 0.07449 21 2S 0.00172 0.00655 0.00747 -0.02485 0.01665 22 5 H 1S -0.00009 0.03555 0.05196 0.06581 -0.07206 23 2S 0.00071 0.00728 0.01106 0.01791 -0.02047 24 6 H 1S -0.00024 0.06231 -0.04409 0.00002 -0.00002 25 2S -0.00042 0.00985 -0.00654 0.00001 -0.00001 26 7 H 1S -0.00006 0.03475 -0.04653 -0.07615 -0.07449 27 2S 0.00170 0.00655 -0.00747 -0.02485 -0.01665 28 8 H 1S -0.00009 0.03319 0.05692 0.06253 -0.07255 29 2S 0.00075 0.00565 0.01315 0.01699 -0.01892 30 9 H 1S -0.00006 0.03319 -0.05691 -0.06253 -0.07257 31 2S 0.00153 0.00565 -0.01314 -0.01699 -0.01892 32 10 C 1S -0.00645 -0.11899 0.07936 -0.00002 0.00002 33 2S -0.00053 0.22459 -0.15248 0.00003 -0.00003 34 2PX 0.00005 -0.01671 -0.08634 0.00002 0.00001 35 2PY -0.00006 0.00002 -0.00001 -0.11304 -0.08814 36 2PZ -0.00002 -0.02064 0.00125 -0.00002 -0.00005 37 3S 0.00316 0.16996 -0.12780 0.00003 -0.00003 38 3PX 0.00016 -0.00232 -0.01967 0.00001 0.00001 39 3PY 0.00075 0.00000 0.00000 -0.03020 -0.02078 40 3PZ 0.00049 -0.00376 -0.00220 -0.00001 -0.00001 41 4XX -0.00016 0.00174 0.00633 0.00000 0.00000 42 4YY -0.00030 -0.00192 -0.00420 -0.00001 -0.00001 43 4ZZ -0.00008 -0.00223 0.00182 0.00000 0.00000 44 4XY -0.00002 0.00000 0.00000 -0.00691 -0.01091 45 4XZ 0.00005 0.00132 0.00516 0.00000 0.00000 46 4YZ 0.00001 0.00000 0.00000 0.00447 0.00378 47 11 C 1S 0.34871 -0.06752 -0.08902 -0.09780 0.10169 48 2S 0.01726 0.12668 0.16892 0.18845 -0.19641 49 2PX 0.00000 0.02519 0.00315 0.00723 0.00980 50 2PY -0.00005 0.03542 0.03232 -0.01957 0.02303 51 2PZ 0.00000 -0.00685 -0.00768 -0.00026 -0.00212 52 3S -0.00438 0.09567 0.14666 0.17539 -0.19604 53 3PX -0.00006 0.00397 -0.00278 0.00258 0.00592 54 3PY 0.00046 0.00482 0.00505 -0.00917 0.01211 55 3PZ 0.00018 -0.00133 -0.00138 0.00178 0.00026 56 4XX -0.00329 0.00063 -0.00088 0.00076 0.00008 57 4YY -0.00322 0.00291 0.00218 -0.00237 0.00244 58 4ZZ -0.00332 -0.00124 -0.00064 0.00068 -0.00133 59 4XY 0.00000 0.00314 0.00099 -0.00202 0.00221 60 4XZ 0.00000 -0.00078 -0.00001 0.00018 -0.00061 61 4YZ 0.00002 -0.00121 -0.00084 0.00112 -0.00123 62 12 C 1S 0.60605 -0.06754 0.08900 0.09780 0.10170 63 2S 0.03038 0.12671 -0.16887 -0.18843 -0.19644 64 2PX 0.00003 -0.02519 0.00313 0.00725 -0.00980 65 2PY 0.00002 -0.03543 0.03233 -0.01959 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0.00671 75 4XZ 0.00452 76 4YZ 0.00392 77 13 C 1S 1.99235 78 2S 0.68206 79 2PX 0.68724 80 2PY 0.68187 81 2PZ 0.70321 82 3S 0.56430 83 3PX 0.22506 84 3PY 0.21517 85 3PZ 0.28174 86 4XX -0.00326 87 4YY -0.00360 88 4ZZ 0.00791 89 4XY 0.01106 90 4XZ 0.00576 91 4YZ 0.00425 92 14 H 1S 0.52887 93 2S 0.32621 94 15 H 1S 0.52635 95 2S 0.33651 96 16 H 1S 0.53461 97 2S 0.35075 98 17 C 1S 1.99193 99 2S 0.67742 100 2PX 0.70676 101 2PY 0.70461 102 2PZ 0.70900 103 3S 0.63816 104 3PX 0.33455 105 3PY 0.31211 106 3PZ 0.34789 107 4XX 0.00367 108 4YY 0.00197 109 4ZZ 0.00681 110 4XY 0.00671 111 4XZ 0.00452 112 4YZ 0.00391 113 18 H 1S 0.52755 114 2S 0.33425 115 19 H 1S 0.52887 116 2S 0.32621 117 20 H 1S 0.52635 118 2S 0.33651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585595 -0.032085 0.371268 -0.032081 0.004335 0.005951 2 H -0.032085 0.583759 0.368635 -0.030459 -0.000207 -0.000079 3 C 0.371268 0.368635 5.118720 0.370601 -0.004604 -0.006340 4 H -0.032081 -0.030459 0.370601 0.573719 -0.000055 -0.000093 5 H 0.004335 -0.000207 -0.004604 -0.000055 0.585576 0.005959 6 H 0.005951 -0.000079 -0.006340 -0.000093 0.005959 0.650085 7 H 0.000632 -0.000063 0.001953 0.002276 -0.000004 -0.003702 8 H -0.000207 0.005128 -0.005384 0.000011 -0.032085 -0.000078 9 H -0.000041 -0.000001 0.000183 -0.000063 0.000000 -0.002888 10 C -0.006032 0.004613 -0.044196 -0.005151 -0.006042 0.370554 11 C -0.004606 -0.005381 -0.055918 0.005168 0.371269 -0.006353 12 C -0.000748 0.000183 -0.005308 0.001954 0.000035 -0.047006 13 C -0.035182 -0.029169 0.378485 -0.027496 -0.035175 -0.046134 14 H -0.000055 0.000011 0.005168 -0.000186 -0.032074 -0.000093 15 H 0.000127 -0.000041 -0.000748 0.000632 0.000011 0.005949 16 H 0.005949 -0.002889 -0.047006 -0.003702 0.005948 0.007270 17 C 0.000035 -0.000141 0.004633 -0.000003 -0.000743 -0.047000 18 H 0.000000 0.000002 -0.000141 -0.000001 -0.000041 -0.002884 19 H -0.000004 -0.000001 -0.000003 -0.000002 0.000628 -0.003705 20 H 0.000011 0.000000 0.000035 -0.000004 0.000126 0.005948 7 8 9 10 11 12 1 H 0.000632 -0.000207 -0.000041 -0.006032 -0.004606 -0.000748 2 H -0.000063 0.005128 -0.000001 0.004613 -0.005381 0.000183 3 C 0.001953 -0.005384 0.000183 -0.044196 -0.055918 -0.005308 4 H 0.002276 0.000011 -0.000063 -0.005151 0.005168 0.001954 5 H -0.000004 -0.032085 0.000000 -0.006042 0.371269 0.000035 6 H -0.003702 -0.000078 -0.002888 0.370554 -0.006353 -0.047006 7 H 0.573719 -0.000001 -0.030459 -0.027496 -0.000003 0.370601 8 H -0.000001 0.583746 0.000002 0.004611 0.368647 -0.000141 9 H -0.030459 0.000002 0.583760 -0.029169 -0.000141 0.368635 10 C -0.027496 0.004611 -0.029169 4.858538 -0.044175 0.378484 11 C -0.000003 0.368647 -0.000141 -0.044175 5.118661 0.004633 12 C 0.370601 -0.000141 0.368635 0.378484 0.004633 5.118721 13 C -0.005150 -0.029173 0.004613 0.400390 0.378473 -0.044196 14 H -0.000002 -0.030465 -0.000001 -0.005134 0.370597 -0.000004 15 H -0.032081 0.000000 -0.032085 -0.035182 0.000035 0.371268 16 H -0.000093 -0.002883 -0.000079 -0.046134 -0.047000 -0.006340 17 C 0.005168 0.000181 -0.005381 0.378475 -0.005282 -0.055918 18 H 0.000011 -0.000001 0.005128 -0.029172 0.000181 -0.005384 19 H -0.000186 -0.000063 0.000011 -0.027496 0.001956 0.005168 20 H -0.000055 -0.000041 -0.000207 -0.035175 -0.000743 -0.004604 13 14 15 16 17 18 1 H -0.035182 -0.000055 0.000127 0.005949 0.000035 0.000000 2 H -0.029169 0.000011 -0.000041 -0.002889 -0.000141 0.000002 3 C 0.378485 0.005168 -0.000748 -0.047006 0.004633 -0.000141 4 H -0.027496 -0.000186 0.000632 -0.003702 -0.000003 -0.000001 5 H -0.035175 -0.032074 0.000011 0.005948 -0.000743 -0.000041 6 H -0.046134 -0.000093 0.005949 0.007270 -0.047000 -0.002884 7 H -0.005150 -0.000002 -0.032081 -0.000093 0.005168 0.000011 8 H -0.029173 -0.030465 0.000000 -0.002883 0.000181 -0.000001 9 H 0.004613 -0.000001 -0.032085 -0.000079 -0.005381 0.005128 10 C 0.400390 -0.005134 -0.035182 -0.046134 0.378475 -0.029172 11 C 0.378473 0.370597 0.000035 -0.047000 -0.005282 0.000181 12 C -0.044196 -0.000004 0.371268 -0.006340 -0.055918 -0.005384 13 C 4.858538 -0.027496 -0.006033 0.370554 -0.044175 0.004611 14 H -0.027496 0.573722 -0.000004 -0.003705 0.001955 -0.000063 15 H -0.006033 -0.000004 0.585594 0.005951 -0.004605 -0.000207 16 H 0.370554 -0.003705 0.005951 0.650085 -0.006353 -0.000078 17 C -0.044175 0.001955 -0.004605 -0.006353 5.118660 0.368647 18 H 0.004611 -0.000063 -0.000207 -0.000078 0.368647 0.583746 19 H -0.005134 0.002278 -0.000055 -0.000093 0.370597 -0.030465 20 H -0.006042 0.000628 0.004335 0.005958 0.371269 -0.032085 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000003 0.000035 4 H -0.000002 -0.000004 5 H 0.000628 0.000126 6 H -0.003705 0.005948 7 H -0.000186 -0.000055 8 H -0.000063 -0.000041 9 H 0.000011 -0.000207 10 C -0.027496 -0.035175 11 C 0.001956 -0.000743 12 C 0.005168 -0.004604 13 C -0.005134 -0.006042 14 H 0.002278 0.000628 15 H -0.000055 0.004335 16 H -0.000093 0.005958 17 C 0.370597 0.371269 18 H -0.030465 -0.032085 19 H 0.573721 -0.032074 20 H -0.032074 0.585577 Mulliken atomic charges: 1 1 H 0.137139 2 H 0.138184 3 C -0.450031 4 H 0.144935 5 H 0.137143 6 H 0.114640 7 H 0.144935 8 H 0.138196 9 H 0.138184 10 C -0.055110 11 C -0.450019 12 C -0.450031 13 C -0.055110 14 H 0.144922 15 H 0.137140 16 H 0.114640 17 C -0.450018 18 H 0.138196 19 H 0.144922 20 H 0.137143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.029772 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.059530 11 C -0.029758 12 C -0.029773 13 C 0.059530 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.029757 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 748.7636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8504 YY= -42.0263 ZZ= -41.1678 XY= 0.0000 XZ= 0.2618 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1689 YY= -0.3448 ZZ= 0.5137 XY= 0.0000 XZ= 0.2618 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0007 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5966 YYYY= -387.7266 ZZZZ= -93.8538 XXXY= 0.0000 XXXZ= 7.8906 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -2.6125 ZZZY= -0.0001 XXYY= -164.6653 XXZZ= -107.4844 YYZZ= -81.3038 XXYZ= -0.0001 YYXZ= 0.9192 ZZXY= 0.0000 N-N= 2.615156045431D+02 E-N=-1.069951607318D+03 KE= 2.346309358308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18292 15.88605 2 (A)--O -10.18273 15.89124 3 (A)--O -10.16767 15.88283 4 (A)--O -10.16767 15.88348 5 (A)--O -10.16766 15.88251 6 (A)--O -10.16766 15.88128 7 (A)--O -0.81121 1.29698 8 (A)--O -0.74155 1.35143 9 (A)--O -0.68620 1.28201 10 (A)--O -0.66279 1.38770 11 (A)--O -0.60279 1.33947 12 (A)--O -0.54323 1.16095 13 (A)--O -0.45145 1.04367 14 (A)--O -0.44964 0.91625 15 (A)--O -0.42550 0.93051 16 (A)--O -0.41631 1.02567 17 (A)--O -0.38749 1.00983 18 (A)--O -0.38352 0.99597 19 (A)--O -0.37338 1.02362 20 (A)--O -0.35837 1.12152 21 (A)--O -0.35063 1.16830 22 (A)--O -0.33586 1.11745 23 (A)--O -0.31399 1.19523 24 (A)--O -0.30732 1.38227 25 (A)--O -0.30194 1.25926 26 (A)--V 0.08376 0.90428 27 (A)--V 0.11729 0.85820 28 (A)--V 0.12941 0.92638 29 (A)--V 0.13415 1.10696 30 (A)--V 0.14195 0.99873 31 (A)--V 0.16133 0.98317 32 (A)--V 0.16429 0.89996 33 (A)--V 0.17862 1.16253 34 (A)--V 0.17993 1.05887 35 (A)--V 0.18739 1.07884 36 (A)--V 0.18886 0.92948 37 (A)--V 0.20557 0.94283 38 (A)--V 0.20666 1.06421 39 (A)--V 0.23790 1.26915 40 (A)--V 0.23794 1.50431 41 (A)--V 0.25377 1.33439 42 (A)--V 0.26822 1.44634 43 (A)--V 0.27807 1.57183 44 (A)--V 0.28090 1.32979 45 (A)--V 0.49500 1.71397 46 (A)--V 0.50451 1.64845 47 (A)--V 0.51432 1.63820 48 (A)--V 0.51673 1.76434 49 (A)--V 0.55018 1.68398 50 (A)--V 0.56487 1.91099 51 (A)--V 0.62271 2.39784 52 (A)--V 0.63151 2.65281 53 (A)--V 0.63475 1.83399 54 (A)--V 0.67443 2.77476 55 (A)--V 0.73753 2.27208 56 (A)--V 0.73824 2.38552 57 (A)--V 0.74186 2.54654 58 (A)--V 0.77883 1.99629 59 (A)--V 0.80954 2.47884 60 (A)--V 0.83943 2.47331 61 (A)--V 0.85234 2.55599 62 (A)--V 0.88755 2.38204 63 (A)--V 0.88802 2.68034 64 (A)--V 0.89883 2.28648 65 (A)--V 0.91576 2.54975 66 (A)--V 0.91701 2.38342 67 (A)--V 0.91821 2.61168 68 (A)--V 0.92659 2.51787 69 (A)--V 0.93661 2.43728 70 (A)--V 0.94280 2.34697 71 (A)--V 0.95595 2.53978 72 (A)--V 0.96376 2.35528 73 (A)--V 0.98832 2.50669 74 (A)--V 0.98953 2.69578 75 (A)--V 1.01655 2.47431 76 (A)--V 1.05578 2.61870 77 (A)--V 1.06270 2.26637 78 (A)--V 1.33078 2.43669 79 (A)--V 1.38414 2.37151 80 (A)--V 1.41064 2.54259 81 (A)--V 1.41775 2.56768 82 (A)--V 1.56967 2.56950 83 (A)--V 1.57640 2.64577 84 (A)--V 1.57857 2.75212 85 (A)--V 1.69323 2.97185 86 (A)--V 1.75347 2.81686 87 (A)--V 1.79372 3.06733 88 (A)--V 1.81669 2.97747 89 (A)--V 1.84750 3.18478 90 (A)--V 1.91768 3.25359 91 (A)--V 1.92019 3.25078 92 (A)--V 1.96188 3.19148 93 (A)--V 2.01211 3.24638 94 (A)--V 2.01330 3.28089 95 (A)--V 2.02776 3.30898 96 (A)--V 2.07579 3.37320 97 (A)--V 2.12130 3.44692 98 (A)--V 2.13082 3.42332 99 (A)--V 2.17980 3.58717 100 (A)--V 2.24874 3.60330 101 (A)--V 2.25763 3.60900 102 (A)--V 2.26143 3.61788 103 (A)--V 2.28290 3.63932 104 (A)--V 2.35810 3.71493 105 (A)--V 2.41304 3.81338 106 (A)--V 2.46030 3.82999 107 (A)--V 2.48312 3.95464 108 (A)--V 2.52112 4.00954 109 (A)--V 2.59506 4.04764 110 (A)--V 2.75764 4.35033 111 (A)--V 2.76996 4.31341 112 (A)--V 2.77575 4.29012 113 (A)--V 4.13640 10.14868 114 (A)--V 4.25477 10.30943 115 (A)--V 4.29101 10.29508 116 (A)--V 4.29294 10.31125 117 (A)--V 4.47131 10.40352 118 (A)--V 4.62538 10.53732 Total kinetic energy from orbitals= 2.346309358308D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||2,3-Dimethylbutane||0,1|H,-0.2 468359416,-2.0436309044,-1.2311999753|H,1.5221553557,-2.0536586922,-1. 1986075346|C,0.6428067373,-1.3994795786,-1.2276763331|H,0.6684406449,- 0.8593897575,-2.1789513666|H,-0.0924748732,-1.9144342772,1.4424706644| H,-1.5063036552,-0.2101382333,0.098002915|H,-0.9198708352,0.648631955, -2.1601741164|H,1.6610116525,-1.9378981867,1.2075083468|H,-1.661552127 6,1.9368027016,-1.2079651964|C,-0.6303720975,0.4538464432,0.0146929037 |C,0.7874422462,-1.2788038362,1.2747540771|C,-0.7877878273,1.277930145 9,-1.2748398654|C,0.6303964802,-0.4538252863,-0.0142650296|H,0.9196586 435,-0.6501662223,2.1605274258|H,0.0919269232,1.9137050034,-1.44306298 51|H,1.5063638054,0.2101901994,-0.096951604|C,-0.6424779208,1.40033885 12,1.227468178|H,-1.5216751771,2.0547041408,1.1979884841|H,-0.66820010 3,0.8609480345,2.1791278754|H,0.2473099789,2.0442938031,1.2304834817|| Version=x86-Win32-G03RevB.04|State=1-A|HF=-237.0824807|RMSD=7.982e-010 |RMSF=7.269e-006|Dipole=0.000001,0.0000009,0.0000183|PG=C01 [X(C6H14)] ||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 54.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 19:54:23 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; ------------------ 2,3-Dimethylbutane ------------------ Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 H,0,-0.2468359416,-2.0436309044,-1.2311999753 H,0,1.5221553557,-2.0536586922,-1.1986075346 C,0,0.6428067373,-1.3994795786,-1.2276763331 H,0,0.6684406449,-0.8593897575,-2.1789513666 H,0,-0.0924748732,-1.9144342772,1.4424706644 H,0,-1.5063036552,-0.2101382333,0.098002915 H,0,-0.9198708352,0.648631955,-2.1601741164 H,0,1.6610116525,-1.9378981867,1.2075083468 H,0,-1.6615521276,1.9368027016,-1.2079651964 C,0,-0.6303720975,0.4538464432,0.0146929037 C,0,0.7874422462,-1.2788038362,1.2747540771 C,0,-0.7877878273,1.2779301459,-1.2748398654 C,0,0.6303964802,-0.4538252863,-0.0142650296 H,0,0.9196586435,-0.6501662223,2.1605274258 H,0,0.0919269232,1.9137050034,-1.4430629851 H,0,1.5063638054,0.2101901994,-0.096951604 C,0,-0.6424779208,1.4003388512,1.227468178 H,0,-1.5216751771,2.0547041408,1.1979884841 H,0,-0.668200103,0.8609480345,2.1791278754 H,0,0.2473099789,2.0442938031,1.2304834817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0984 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(3,13) 1.5384 calculate D2E/DX2 analytically ! ! R5 R(5,11) 1.0984 calculate D2E/DX2 analytically ! ! R6 R(6,10) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(7,12) 1.0942 calculate D2E/DX2 analytically ! ! R8 R(8,11) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(9,12) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(10,12) 1.5384 calculate D2E/DX2 analytically ! ! R11 R(10,13) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(10,17) 1.5384 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.5384 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0984 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.0964 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(17,20) 1.0984 calculate D2E/DX2 analytically ! ! A1 A(1,3,2) 107.4451 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 107.7979 calculate D2E/DX2 analytically ! ! A3 A(1,3,13) 110.8846 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 107.3839 calculate D2E/DX2 analytically ! ! A5 A(2,3,13) 110.6295 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 112.488 calculate D2E/DX2 analytically ! ! A7 A(6,10,12) 107.7404 calculate D2E/DX2 analytically ! ! A8 A(6,10,13) 107.1163 calculate D2E/DX2 analytically ! ! A9 A(6,10,17) 107.7435 calculate D2E/DX2 analytically ! ! A10 A(12,10,13) 112.3536 calculate D2E/DX2 analytically ! ! A11 A(12,10,17) 109.2937 calculate D2E/DX2 analytically ! ! A12 A(13,10,17) 112.363 calculate D2E/DX2 analytically ! ! A13 A(5,11,8) 107.4445 calculate D2E/DX2 analytically ! ! A14 A(5,11,13) 110.8846 calculate D2E/DX2 analytically ! ! A15 A(5,11,14) 107.7985 calculate D2E/DX2 analytically ! ! A16 A(8,11,13) 110.6286 calculate D2E/DX2 analytically ! ! A17 A(8,11,14) 107.3825 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 112.4903 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 107.3838 calculate D2E/DX2 analytically ! ! A20 A(7,12,10) 112.4879 calculate D2E/DX2 analytically ! ! A21 A(7,12,15) 107.7979 calculate D2E/DX2 analytically ! ! A22 A(9,12,10) 110.6297 calculate D2E/DX2 analytically ! ! A23 A(9,12,15) 107.4452 calculate D2E/DX2 analytically ! ! A24 A(10,12,15) 110.8846 calculate D2E/DX2 analytically ! ! A25 A(3,13,10) 112.3538 calculate D2E/DX2 analytically ! ! A26 A(3,13,11) 109.2937 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 107.7404 calculate D2E/DX2 analytically ! ! A28 A(10,13,11) 112.3628 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 107.1162 calculate D2E/DX2 analytically ! ! A30 A(11,13,16) 107.7435 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 110.6284 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 112.4903 calculate D2E/DX2 analytically ! ! A33 A(10,17,20) 110.8846 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 107.3826 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 107.4445 calculate D2E/DX2 analytically ! ! A36 A(19,17,20) 107.7984 calculate D2E/DX2 analytically ! ! D1 D(1,3,13,10) -58.6037 calculate D2E/DX2 analytically ! ! D2 D(1,3,13,11) 66.8344 calculate D2E/DX2 analytically ! ! D3 D(1,3,13,16) -176.3574 calculate D2E/DX2 analytically ! ! D4 D(2,3,13,10) -177.7145 calculate D2E/DX2 analytically ! ! D5 D(2,3,13,11) -52.2764 calculate D2E/DX2 analytically ! ! D6 D(2,3,13,16) 64.5318 calculate D2E/DX2 analytically ! ! D7 D(4,3,13,10) 62.1954 calculate D2E/DX2 analytically ! ! D8 D(4,3,13,11) -172.3665 calculate D2E/DX2 analytically ! ! D9 D(4,3,13,16) -55.5583 calculate D2E/DX2 analytically ! ! D10 D(6,10,12,7) -55.5556 calculate D2E/DX2 analytically ! ! D11 D(6,10,12,9) 64.5343 calculate D2E/DX2 analytically ! ! D12 D(6,10,12,15) -176.3547 calculate D2E/DX2 analytically ! ! D13 D(13,10,12,7) 62.198 calculate D2E/DX2 analytically ! ! D14 D(13,10,12,9) -177.7121 calculate D2E/DX2 analytically ! ! D15 D(13,10,12,15) -58.6011 calculate D2E/DX2 analytically ! ! D16 D(17,10,12,7) -172.3639 calculate D2E/DX2 analytically ! ! D17 D(17,10,12,9) -52.2739 calculate D2E/DX2 analytically ! ! D18 D(17,10,12,15) 66.837 calculate D2E/DX2 analytically ! ! D19 D(6,10,13,3) 61.9108 calculate D2E/DX2 analytically ! ! D20 D(6,10,13,11) -61.834 calculate D2E/DX2 analytically ! ! D21 D(6,10,13,16) -179.966 calculate D2E/DX2 analytically ! ! D22 D(12,10,13,3) -56.2122 calculate D2E/DX2 analytically ! ! D23 D(12,10,13,11) -179.957 calculate D2E/DX2 analytically ! ! D24 D(12,10,13,16) 61.911 calculate D2E/DX2 analytically ! ! D25 D(17,10,13,3) -179.957 calculate D2E/DX2 analytically ! ! D26 D(17,10,13,11) 56.2982 calculate D2E/DX2 analytically ! ! D27 D(17,10,13,16) -61.8338 calculate D2E/DX2 analytically ! ! D28 D(6,10,17,18) -64.5494 calculate D2E/DX2 analytically ! ! D29 D(6,10,17,19) 55.5398 calculate D2E/DX2 analytically ! ! D30 D(6,10,17,20) 176.3412 calculate D2E/DX2 analytically ! ! D31 D(12,10,17,18) 52.2568 calculate D2E/DX2 analytically ! ! D32 D(12,10,17,19) 172.3461 calculate D2E/DX2 analytically ! ! D33 D(12,10,17,20) -66.8525 calculate D2E/DX2 analytically ! ! D34 D(13,10,17,18) 177.6896 calculate D2E/DX2 analytically ! ! D35 D(13,10,17,19) -62.2212 calculate D2E/DX2 analytically ! ! D36 D(13,10,17,20) 58.5802 calculate D2E/DX2 analytically ! ! D37 D(5,11,13,3) -66.855 calculate D2E/DX2 analytically ! ! D38 D(5,11,13,10) 58.5779 calculate D2E/DX2 analytically ! ! D39 D(5,11,13,16) 176.3387 calculate D2E/DX2 analytically ! ! D40 D(8,11,13,3) 52.2544 calculate D2E/DX2 analytically ! ! D41 D(8,11,13,10) 177.6873 calculate D2E/DX2 analytically ! ! D42 D(8,11,13,16) -64.5519 calculate D2E/DX2 analytically ! ! D43 D(14,11,13,3) 172.3435 calculate D2E/DX2 analytically ! ! D44 D(14,11,13,10) -62.2236 calculate D2E/DX2 analytically ! ! D45 D(14,11,13,16) 55.5373 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 1 0 -0.246836 -2.043631 -1.231200 2 1 0 1.522155 -2.053659 -1.198608 3 6 0 0.642807 -1.399480 -1.227676 4 1 0 0.668441 -0.859390 -2.178951 5 1 0 -0.092475 -1.914434 1.442471 6 1 0 -1.506304 -0.210138 0.098003 7 1 0 -0.919871 0.648632 -2.160174 8 1 0 1.661012 -1.937898 1.207508 9 1 0 -1.661552 1.936803 -1.207965 10 6 0 -0.630372 0.453846 0.014693 11 6 0 0.787442 -1.278804 1.274754 12 6 0 -0.787788 1.277930 -1.274840 13 6 0 0.630396 -0.453825 -0.014265 14 1 0 0.919659 -0.650166 2.160527 15 1 0 0.091927 1.913705 -1.443063 16 1 0 1.506364 0.210190 -0.096952 17 6 0 -0.642478 1.400339 1.227468 18 1 0 -1.521675 2.054704 1.197988 19 1 0 -0.668200 0.860948 2.179128 20 1 0 0.247310 2.044294 1.230483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.769320 0.000000 3 C 1.098366 1.096380 0.000000 4 H 1.771550 1.765271 1.094202 0.000000 5 H 2.681237 3.098662 2.817002 3.847962 0.000000 6 H 2.591280 3.775093 2.791171 3.214897 2.590585 7 H 2.926474 3.767025 2.739758 2.190255 4.498104 8 H 3.098122 2.412898 2.693837 3.690052 1.769314 9 H 4.224431 5.104886 4.054780 3.767011 4.931414 10 C 2.817222 3.520377 2.568907 2.867678 2.817204 11 C 2.816824 2.694016 2.509510 3.481113 1.098367 12 C 3.365606 4.054767 3.036009 2.739736 4.249521 13 C 2.185852 2.181139 1.538435 2.202679 2.185864 14 H 3.847891 3.690065 3.481098 4.351777 1.771551 15 H 3.977456 4.224368 3.365569 2.926423 4.797391 16 H 3.072448 2.517719 2.148326 2.486129 3.072480 17 C 4.250001 4.743583 3.939375 4.292852 3.366965 18 H 4.931787 5.646877 4.743439 4.969132 4.225689 19 H 4.499385 4.970079 4.293552 4.872271 2.928629 20 H 4.797415 4.931423 4.249534 4.498108 3.978935 6 7 8 9 10 6 H 0.000000 7 H 2.486112 0.000000 8 H 3.774658 4.969143 0.000000 9 H 2.517739 1.765270 5.646880 0.000000 10 C 1.102303 2.202680 3.520467 2.181143 0.000000 11 C 2.790710 4.292861 1.096381 4.743584 2.569052 12 C 2.148327 1.094202 4.743440 1.096380 1.538437 13 C 2.153480 2.867694 2.181140 3.520376 1.553784 14 H 3.214487 4.872290 1.765249 4.970091 2.868108 15 H 3.072448 1.771551 4.931775 1.769320 2.185853 16 H 3.048089 3.214923 2.517899 3.775081 2.153479 17 C 2.148377 3.481111 4.055896 2.694001 1.538447 18 H 2.517879 3.690049 5.105924 2.412899 2.181136 19 H 2.486106 4.351776 3.768662 3.690069 2.202712 20 H 3.072481 3.847953 4.225746 3.098603 2.185863 11 12 13 14 15 11 C 0.000000 12 C 3.939374 0.000000 13 C 1.538448 2.568905 0.000000 14 H 1.094194 4.293562 2.202713 0.000000 15 H 4.249986 1.098365 2.817199 4.499382 0.000000 16 H 2.148378 2.791168 1.102303 2.486091 2.591256 17 C 3.037221 2.509511 2.569053 2.741431 2.816848 18 H 4.055884 2.693854 3.520467 3.768676 3.098184 19 H 2.741409 3.481102 2.868092 2.192056 3.847903 20 H 3.366999 2.816982 2.817224 2.928677 2.681240 16 17 18 19 20 16 H 0.000000 17 C 2.790710 0.000000 18 H 3.774668 1.096381 0.000000 19 H 3.214460 1.094194 1.765250 0.000000 20 H 2.590605 1.098367 1.769314 1.771551 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1 0 -1.627377 1.340933 1.143131 2 1 0 -2.524608 1.206725 -0.375901 3 6 0 -1.517054 1.254828 0.053718 4 1 0 -1.050604 2.175758 -0.309037 5 1 0 -1.627682 -1.340304 1.143926 6 1 0 0.573273 -0.000528 1.412116 7 1 0 1.050622 2.175753 0.309078 8 1 0 -2.525292 -1.206172 -0.374882 9 1 0 2.524622 1.206712 0.375862 10 6 0 0.708752 -0.000215 0.318170 11 6 0 -1.517634 -1.254682 0.054446 12 6 0 1.517053 1.254830 -0.053718 13 6 0 -0.708751 -0.000214 -0.318170 14 1 0 -1.051847 -2.176019 -0.308102 15 1 0 1.627334 1.340961 -1.143133 16 1 0 -0.573272 -0.000526 -1.412116 17 6 0 1.517635 -1.254681 -0.054446 18 1 0 2.525278 -1.206186 0.374918 19 1 0 1.051828 -2.176023 0.308063 20 1 0 1.627722 -1.340278 -1.143925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1912323 2.8572287 1.8591126 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 -3.075297528954 2.533996911015 2.160205073032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 -3.075297528954 2.533996911015 2.160205073032 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 -4.770816825566 2.280380526271 -0.710350050122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 -4.770816825566 2.280380526271 -0.710350050122 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 5 S 6 bf 5 - 5 -2.866817410285 2.371281056634 0.101511599534 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 6 SP 3 bf 6 - 9 -2.866817410285 2.371281056634 0.101511599534 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 7 SP 1 bf 10 - 13 -2.866817410285 2.371281056634 0.101511599534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 8 D 1 bf 14 - 19 -2.866817410285 2.371281056634 0.101511599534 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 -1.985353406843 4.111585815389 -0.583994804030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 -1.985353406843 4.111585815389 -0.583994804030 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 11 S 3 bf 22 - 22 -3.075873849871 -2.532807149708 2.161707697450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 12 S 1 bf 23 - 23 -3.075873849871 -2.532807149708 2.161707697450 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 13 S 3 bf 24 - 24 1.083329507005 -0.000997785788 2.668511984449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 14 S 1 bf 25 - 25 1.083329507005 -0.000997785788 2.668511984449 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 15 S 3 bf 26 - 26 1.985387570215 4.111577801259 0.584073490023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 16 S 1 bf 27 - 27 1.985387570215 4.111577801259 0.584073490023 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 17 S 3 bf 28 - 28 -4.772109741902 -2.279334682896 -0.708424193366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 18 S 1 bf 29 - 29 -4.772109741902 -2.279334682896 -0.708424193366 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 19 S 3 bf 30 - 30 4.770843518903 2.280354812189 0.710276241897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 20 S 1 bf 31 - 31 4.770843518903 2.280354812189 0.710276241897 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 21 S 6 bf 32 - 32 1.339347181063 -0.000407134570 0.601253750750 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 C10 Shell 22 SP 3 bf 33 - 36 1.339347181063 -0.000407134570 0.601253750750 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 C10 Shell 23 SP 1 bf 37 - 40 1.339347181063 -0.000407134570 0.601253750750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 24 D 1 bf 41 - 46 1.339347181063 -0.000407134570 0.601253750750 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 25 S 6 bf 47 - 47 -2.867911757432 -2.371005090494 0.102888418795 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 C11 Shell 26 SP 3 bf 48 - 51 -2.867911757432 -2.371005090494 0.102888418795 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 C11 Shell 27 SP 1 bf 52 - 55 -2.867911757432 -2.371005090494 0.102888418795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 28 D 1 bf 56 - 61 -2.867911757432 -2.371005090494 0.102888418795 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 29 S 6 bf 62 - 62 2.866814010951 2.371284435271 -0.101511611761 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 C12 Shell 30 SP 3 bf 63 - 66 2.866814010951 2.371284435271 -0.101511611761 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 C12 Shell 31 SP 1 bf 67 - 70 2.866814010951 2.371284435271 -0.101511611761 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 32 D 1 bf 71 - 76 2.866814010951 2.371284435271 -0.101511611761 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 33 S 6 bf 77 - 77 -1.339346183035 -0.000403727787 -0.601253442985 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 C13 Shell 34 SP 3 bf 78 - 81 -1.339346183035 -0.000403727787 -0.601253442985 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 C13 Shell 35 SP 1 bf 82 - 85 -1.339346183035 -0.000403727787 -0.601253442985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 36 D 1 bf 86 - 91 -1.339346183035 -0.000403727787 -0.601253442985 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -1.987702045639 -4.112079973596 -0.582228555369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -1.987702045639 -4.112079973596 -0.582228555369 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 3.075216456576 2.534049853104 -2.160208413068 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 3.075216456576 2.534049853104 -2.160208413068 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -1.083327312162 -0.000994573440 -2.668511603646 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 -1.083327312162 -0.000994573440 -2.668511603646 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 43 S 6 bf 98 - 98 2.867914675310 -2.371003359930 -0.102888705584 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 C17 Shell 44 SP 3 bf 99 - 102 2.867914675310 -2.371003359930 -0.102888705584 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 C17 Shell 45 SP 1 bf 103 - 106 2.867914675310 -2.371003359930 -0.102888705584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 46 D 1 bf 107 - 112 2.867914675310 -2.371003359930 -0.102888705584 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 4.772084745994 -2.279362122598 0.708492585552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 4.772084745994 -2.279362122598 0.708492585552 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 1.987667289869 -4.112087297896 0.582155320761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 1.987667289869 -4.112087297896 0.582155320761 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 3.075948522936 -2.532759208049 -2.161704826053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 3.075948522936 -2.532759208049 -2.161704826053 0.1612777588D+00 0.1000000000D+01 There are 118 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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) = -237.082480728 A.U. after 1 cycles Convg = 0.1706D-09 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 64.53 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18292 -10.18273 -10.16767 -10.16767 -10.16766 Alpha occ. eigenvalues -- -10.16766 -0.81121 -0.74155 -0.68620 -0.66279 Alpha occ. eigenvalues -- -0.60279 -0.54323 -0.45145 -0.44964 -0.42550 Alpha occ. eigenvalues -- -0.41631 -0.38749 -0.38352 -0.37338 -0.35837 Alpha occ. eigenvalues -- -0.35063 -0.33586 -0.31399 -0.30732 -0.30194 Alpha virt. eigenvalues -- 0.08376 0.11729 0.12941 0.13415 0.14195 Alpha virt. eigenvalues -- 0.16133 0.16429 0.17862 0.17993 0.18739 Alpha virt. eigenvalues -- 0.18886 0.20557 0.20666 0.23790 0.23794 Alpha virt. eigenvalues -- 0.25377 0.26822 0.27807 0.28090 0.49500 Alpha virt. eigenvalues -- 0.50451 0.51432 0.51673 0.55018 0.56487 Alpha virt. eigenvalues -- 0.62271 0.63151 0.63475 0.67443 0.73753 Alpha virt. eigenvalues -- 0.73824 0.74186 0.77883 0.80954 0.83943 Alpha virt. eigenvalues -- 0.85234 0.88755 0.88802 0.89883 0.91576 Alpha virt. eigenvalues -- 0.91701 0.91821 0.92659 0.93661 0.94280 Alpha virt. eigenvalues -- 0.95595 0.96376 0.98832 0.98953 1.01655 Alpha virt. eigenvalues -- 1.05578 1.06270 1.33078 1.38414 1.41064 Alpha virt. eigenvalues -- 1.41775 1.56967 1.57640 1.57857 1.69323 Alpha virt. eigenvalues -- 1.75347 1.79372 1.81669 1.84750 1.91768 Alpha virt. eigenvalues -- 1.92019 1.96188 2.01211 2.01330 2.02776 Alpha virt. eigenvalues -- 2.07579 2.12130 2.13082 2.17980 2.24874 Alpha virt. eigenvalues -- 2.25763 2.26143 2.28290 2.35810 2.41304 Alpha virt. eigenvalues -- 2.46030 2.48312 2.52112 2.59506 2.75764 Alpha virt. eigenvalues -- 2.76996 2.77575 4.13640 4.25477 4.29101 Alpha virt. eigenvalues -- 4.29294 4.47131 4.62538 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18292 -10.18273 -10.16767 -10.16767 -10.16766 1 1 H 1S -0.00018 -0.00012 -0.00001 -0.00013 0.00005 2 2S -0.00024 0.00021 -0.00101 -0.00116 -0.00187 3 2 H 1S -0.00013 -0.00010 -0.00002 -0.00007 0.00004 4 2S 0.00009 -0.00029 -0.00099 -0.00110 -0.00165 5 3 C 1S 0.00455 0.00492 -0.26420 -0.34075 -0.65161 6 2S -0.00008 0.00019 -0.01341 -0.01751 -0.03284 7 2PX -0.00007 0.00008 0.00003 0.00006 -0.00006 8 2PY 0.00002 -0.00004 0.00010 0.00007 -0.00003 9 2PZ 0.00000 0.00005 -0.00004 -0.00006 -0.00001 10 3S 0.00409 0.00338 0.00448 0.00756 0.01135 11 3PX 0.00100 0.00079 -0.00035 0.00036 0.00046 12 3PY -0.00137 -0.00145 -0.00041 -0.00104 -0.00046 13 3PZ -0.00013 -0.00050 0.00025 0.00012 -0.00013 14 4XX -0.00020 -0.00014 0.00238 0.00308 0.00595 15 4YY -0.00029 -0.00020 0.00243 0.00311 0.00602 16 4ZZ -0.00015 -0.00006 0.00236 0.00302 0.00593 17 4XY 0.00010 0.00009 0.00001 -0.00007 -0.00005 18 4XZ 0.00009 0.00000 -0.00001 -0.00002 -0.00001 19 4YZ -0.00007 -0.00010 0.00000 0.00002 0.00003 20 4 H 1S -0.00012 -0.00015 0.00005 0.00000 0.00002 21 2S -0.00026 0.00021 -0.00040 -0.00073 -0.00198 22 5 H 1S -0.00018 -0.00012 -0.00002 0.00010 0.00004 23 2S -0.00024 0.00021 0.00208 0.00176 -0.00055 24 6 H 1S -0.00006 -0.00029 0.00004 -0.00007 -0.00009 25 2S 0.00204 -0.00215 -0.00014 -0.00011 0.00031 26 7 H 1S -0.00012 0.00015 -0.00005 0.00000 -0.00002 27 2S -0.00026 -0.00021 0.00037 -0.00076 0.00199 28 8 H 1S -0.00013 -0.00010 -0.00002 0.00003 0.00004 29 2S 0.00009 -0.00029 0.00191 0.00170 -0.00041 30 9 H 1S -0.00013 0.00010 0.00001 -0.00007 -0.00004 31 2S 0.00009 0.00029 0.00095 -0.00115 0.00165 32 10 C 1S 0.70220 -0.70236 0.00277 -0.00181 -0.00653 33 2S 0.03536 -0.03581 0.00011 -0.00015 -0.00026 34 2PX 0.00007 -0.00007 0.00007 0.00001 -0.00016 35 2PY 0.00000 0.00000 0.00002 0.00023 0.00001 36 2PZ -0.00004 0.00007 -0.00002 -0.00001 0.00005 37 3S -0.01253 0.02005 -0.00124 0.00089 0.00294 38 3PX -0.00195 -0.00175 -0.00075 0.00006 0.00173 39 3PY 0.00000 0.00000 0.00086 -0.00278 0.00040 40 3PZ 0.00053 -0.00148 0.00017 0.00013 -0.00039 41 4XX -0.00635 0.00594 0.00005 -0.00004 -0.00011 42 4YY -0.00624 0.00601 0.00005 -0.00008 -0.00013 43 4ZZ -0.00614 0.00590 -0.00002 -0.00002 0.00004 44 4XY 0.00000 0.00000 -0.00009 0.00007 -0.00004 45 4XZ -0.00013 -0.00007 0.00000 0.00001 0.00000 46 4YZ 0.00000 0.00000 0.00005 -0.00005 0.00002 47 11 C 1S 0.00455 0.00492 0.66784 0.59492 -0.25391 48 2S -0.00008 0.00019 0.03372 0.03019 -0.01273 49 2PX -0.00007 0.00008 0.00003 -0.00007 -0.00007 50 2PY -0.00002 0.00004 0.00005 0.00006 0.00009 51 2PZ 0.00000 0.00005 0.00003 0.00007 0.00002 52 3S 0.00410 0.00338 -0.01153 -0.01125 0.00454 53 3PX 0.00100 0.00079 -0.00010 -0.00044 0.00057 54 3PY 0.00137 0.00145 -0.00061 -0.00093 0.00002 55 3PZ -0.00013 -0.00050 -0.00007 -0.00004 -0.00027 56 4XX -0.00020 -0.00014 -0.00608 -0.00546 0.00234 57 4YY -0.00029 -0.00020 -0.00616 -0.00545 0.00235 58 4ZZ -0.00015 -0.00006 -0.00605 -0.00541 0.00234 59 4XY -0.00010 -0.00009 -0.00003 -0.00008 0.00004 60 4XZ 0.00009 0.00000 0.00002 0.00002 0.00000 61 4YZ 0.00007 0.00010 0.00002 0.00003 -0.00002 62 12 C 1S 0.00455 -0.00492 0.25016 -0.35653 0.65488 63 2S -0.00008 -0.00019 0.01269 -0.01831 0.03300 64 2PX 0.00007 0.00008 0.00003 -0.00006 -0.00006 65 2PY 0.00002 0.00004 -0.00010 0.00008 0.00003 66 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-0.00009 118 2S 0.00019 -0.00280 -0.00253 0.00068 0.00008 86 87 88 89 90 86 4XX 0.00138 87 4YY -0.00001 0.00151 88 4ZZ -0.00024 -0.00026 0.00218 89 4XY 0.00000 0.00000 0.00000 0.00119 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00009 0.00000 -0.00001 0.00000 93 2S -0.00012 0.00069 -0.00013 -0.00007 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00007 0.00000 0.00005 0.00000 0.00000 96 16 H 1S -0.00110 -0.00109 0.00804 0.00000 0.00025 97 2S -0.00298 -0.00282 0.00811 0.00000 0.00006 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00001 0.00000 0.00000 0.00001 0.00000 100 2PX 0.00002 0.00000 0.00000 0.00004 0.00000 101 2PY 0.00001 0.00000 0.00000 0.00002 0.00000 102 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 3S 0.00010 0.00009 -0.00009 0.00010 -0.00001 104 3PX 0.00012 0.00011 -0.00005 0.00016 -0.00001 105 3PY 0.00006 0.00006 -0.00007 0.00005 -0.00001 106 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 107 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00001 0.00002 0.00000 -0.00002 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S -0.00007 0.00000 0.00005 0.00000 0.00000 91 92 93 94 95 91 4YZ 0.00044 92 14 H 1S 0.00000 0.21306 93 2S 0.00000 0.10850 0.14366 94 15 H 1S 0.00000 0.00000 0.00000 0.21155 95 2S 0.00000 0.00000 0.00000 0.11077 0.15251 96 16 H 1S 0.00000 -0.00001 -0.00059 0.00000 0.00046 97 2S 0.00000 -0.00058 -0.00253 0.00043 0.00506 98 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 99 2S 0.00000 0.00000 0.00002 0.00000 -0.00017 100 2PX 0.00000 -0.00001 0.00029 0.00000 0.00002 101 2PY 0.00000 0.00000 -0.00006 -0.00001 -0.00038 102 2PZ 0.00000 0.00000 0.00004 0.00000 0.00013 103 3S 0.00000 -0.00012 0.00042 -0.00035 -0.00238 104 3PX 0.00000 0.00020 0.00219 0.00002 0.00010 105 3PY 0.00000 -0.00032 -0.00086 -0.00024 -0.00111 106 3PZ 0.00000 0.00003 0.00017 -0.00015 -0.00005 107 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 108 4YY 0.00000 0.00000 0.00000 0.00000 -0.00006 109 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00005 110 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 113 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 114 2S 0.00000 0.00001 -0.00007 -0.00001 -0.00019 115 19 H 1S 0.00000 -0.00002 0.00015 0.00000 0.00000 116 2S 0.00000 0.00015 0.00199 0.00000 -0.00006 117 20 H 1S 0.00000 0.00000 0.00008 0.00000 0.00030 118 2S 0.00000 0.00001 0.00054 0.00030 0.00374 96 97 98 99 100 96 16 H 1S 0.21771 97 2S 0.12295 0.18648 98 17 C 1S 0.00000 0.00001 2.05120 99 2S 0.00000 -0.00019 -0.01172 0.29997 100 2PX -0.00001 -0.00025 0.00000 0.00000 0.39589 101 2PY 0.00000 -0.00022 0.00000 0.00000 0.00000 102 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 103 3S -0.00046 -0.00307 -0.03383 0.23372 0.00000 104 3PX -0.00007 -0.00036 0.00000 0.00000 0.10587 105 3PY -0.00025 -0.00106 0.00000 0.00000 0.00000 106 3PZ -0.00030 -0.00030 0.00000 0.00000 0.00000 107 4XX 0.00000 -0.00003 -0.00142 -0.00091 0.00000 108 4YY 0.00000 -0.00002 -0.00136 -0.00205 0.00000 109 4ZZ 0.00000 0.00006 -0.00145 -0.00025 0.00000 110 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 -0.00168 0.02743 0.08107 114 2S 0.00000 -0.00008 -0.00064 0.01122 0.05270 115 19 H 1S 0.00000 -0.00002 -0.00171 0.02769 0.01863 116 2S 0.00001 -0.00008 -0.00064 0.01133 0.01144 117 20 H 1S 0.00000 0.00043 -0.00166 0.02690 0.00082 118 2S 0.00046 0.00507 -0.00059 0.01067 0.00055 101 102 103 104 105 101 2PY 0.39398 102 2PZ 0.00000 0.39702 103 3S 0.00000 0.00000 0.30356 104 3PX 0.00000 0.00000 0.00000 0.08888 105 3PY 0.10897 0.00000 0.00000 0.00000 0.09570 106 3PZ 0.00000 0.10555 0.00000 0.00000 0.00000 107 4XX 0.00000 0.00000 -0.00055 0.00000 0.00000 108 4YY 0.00000 0.00000 -0.00115 0.00000 0.00000 109 4ZZ 0.00000 0.00000 0.00017 0.00000 0.00000 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00030 0.01523 0.03250 0.05349 0.00017 114 2S 0.00015 0.00978 0.00650 0.05409 0.00010 115 19 H 1S 0.06781 0.01092 0.03300 0.01177 0.04576 116 2S 0.04277 0.00701 0.00738 0.01129 0.04491 117 20 H 1S 0.00042 0.09445 0.03521 0.00056 0.00028 118 2S 0.00031 0.06123 0.00955 0.00061 0.00035 106 107 108 109 110 106 3PZ 0.08775 107 4XX 0.00000 0.00139 108 4YY 0.00000 -0.00013 0.00147 109 4ZZ 0.00000 -0.00014 -0.00020 0.00171 110 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 111 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00949 0.00531 -0.00096 -0.00066 0.00002 114 2S 0.00925 0.00527 -0.00254 -0.00144 0.00000 115 19 H 1S 0.00700 -0.00071 0.00356 -0.00078 0.00216 116 2S 0.00682 -0.00139 0.00406 -0.00178 0.00044 117 20 H 1S 0.06198 -0.00086 -0.00092 0.00724 0.00000 118 2S 0.06200 -0.00231 -0.00243 0.00648 0.00000 111 112 113 114 115 111 4XZ 0.00060 112 4YZ 0.00000 0.00050 113 18 H 1S 0.00207 0.00000 0.21235 114 2S 0.00044 0.00000 0.11077 0.14985 115 19 H 1S 0.00026 0.00128 -0.00044 -0.00646 0.21306 116 2S 0.00005 0.00026 -0.00633 -0.01724 0.10850 117 20 H 1S 0.00019 0.00013 -0.00042 -0.00653 -0.00043 118 2S 0.00005 0.00004 -0.00661 -0.01853 -0.00660 116 117 118 116 2S 0.14366 117 20 H 1S -0.00661 0.21155 118 2S -0.01843 0.11076 0.15250 Gross orbital populations: 1 1 1 H 1S 0.52635 2 2S 0.33651 3 2 H 1S 0.52756 4 2S 0.33426 5 3 C 1S 1.99193 6 2S 0.67742 7 2PX 0.70678 8 2PY 0.70460 9 2PZ 0.70900 10 3S 0.63817 11 3PX 0.33457 12 3PY 0.31207 13 3PZ 0.34790 14 4XX 0.00367 15 4YY 0.00195 16 4ZZ 0.00681 17 4XY 0.00671 18 4XZ 0.00453 19 4YZ 0.00392 20 4 H 1S 0.52887 21 2S 0.32620 22 5 H 1S 0.52635 23 2S 0.33651 24 6 H 1S 0.53461 25 2S 0.35075 26 7 H 1S 0.52887 27 2S 0.32620 28 8 H 1S 0.52755 29 2S 0.33425 30 9 H 1S 0.52756 31 2S 0.33426 32 10 C 1S 1.99235 33 2S 0.68206 34 2PX 0.68724 35 2PY 0.68187 36 2PZ 0.70321 37 3S 0.56430 38 3PX 0.22506 39 3PY 0.21517 40 3PZ 0.28174 41 4XX -0.00326 42 4YY -0.00360 43 4ZZ 0.00791 44 4XY 0.01106 45 4XZ 0.00576 46 4YZ 0.00425 47 11 C 1S 1.99193 48 2S 0.67742 49 2PX 0.70676 50 2PY 0.70461 51 2PZ 0.70900 52 3S 0.63816 53 3PX 0.33455 54 3PY 0.31211 55 3PZ 0.34789 56 4XX 0.00367 57 4YY 0.00197 58 4ZZ 0.00681 59 4XY 0.00671 60 4XZ 0.00452 61 4YZ 0.00391 62 12 C 1S 1.99193 63 2S 0.67742 64 2PX 0.70678 65 2PY 0.70460 66 2PZ 0.70900 67 3S 0.63817 68 3PX 0.33457 69 3PY 0.31207 70 3PZ 0.34790 71 4XX 0.00367 72 4YY 0.00195 73 4ZZ 0.00681 74 4XY 0.00671 75 4XZ 0.00452 76 4YZ 0.00392 77 13 C 1S 1.99235 78 2S 0.68206 79 2PX 0.68724 80 2PY 0.68187 81 2PZ 0.70321 82 3S 0.56430 83 3PX 0.22506 84 3PY 0.21517 85 3PZ 0.28174 86 4XX -0.00326 87 4YY -0.00360 88 4ZZ 0.00791 89 4XY 0.01106 90 4XZ 0.00576 91 4YZ 0.00425 92 14 H 1S 0.52887 93 2S 0.32621 94 15 H 1S 0.52635 95 2S 0.33651 96 16 H 1S 0.53461 97 2S 0.35075 98 17 C 1S 1.99193 99 2S 0.67742 100 2PX 0.70676 101 2PY 0.70461 102 2PZ 0.70900 103 3S 0.63816 104 3PX 0.33455 105 3PY 0.31211 106 3PZ 0.34789 107 4XX 0.00367 108 4YY 0.00197 109 4ZZ 0.00681 110 4XY 0.00671 111 4XZ 0.00452 112 4YZ 0.00391 113 18 H 1S 0.52755 114 2S 0.33425 115 19 H 1S 0.52887 116 2S 0.32621 117 20 H 1S 0.52635 118 2S 0.33651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585595 -0.032085 0.371268 -0.032081 0.004335 0.005951 2 H -0.032085 0.583760 0.368635 -0.030459 -0.000207 -0.000079 3 C 0.371268 0.368635 5.118719 0.370601 -0.004604 -0.006340 4 H -0.032081 -0.030459 0.370601 0.573719 -0.000055 -0.000093 5 H 0.004335 -0.000207 -0.004604 -0.000055 0.585576 0.005959 6 H 0.005951 -0.000079 -0.006340 -0.000093 0.005959 0.650085 7 H 0.000632 -0.000063 0.001953 0.002276 -0.000004 -0.003702 8 H -0.000207 0.005128 -0.005384 0.000011 -0.032085 -0.000078 9 H -0.000041 -0.000001 0.000183 -0.000063 0.000000 -0.002888 10 C -0.006032 0.004613 -0.044196 -0.005151 -0.006042 0.370554 11 C -0.004606 -0.005381 -0.055918 0.005168 0.371269 -0.006353 12 C -0.000748 0.000183 -0.005308 0.001954 0.000035 -0.047006 13 C -0.035182 -0.029169 0.378485 -0.027496 -0.035175 -0.046134 14 H -0.000055 0.000011 0.005168 -0.000186 -0.032074 -0.000093 15 H 0.000127 -0.000041 -0.000748 0.000632 0.000011 0.005949 16 H 0.005949 -0.002889 -0.047006 -0.003702 0.005948 0.007270 17 C 0.000035 -0.000141 0.004633 -0.000003 -0.000743 -0.047000 18 H 0.000000 0.000002 -0.000141 -0.000001 -0.000041 -0.002884 19 H -0.000004 -0.000001 -0.000003 -0.000002 0.000628 -0.003705 20 H 0.000011 0.000000 0.000035 -0.000004 0.000126 0.005948 7 8 9 10 11 12 1 H 0.000632 -0.000207 -0.000041 -0.006032 -0.004606 -0.000748 2 H -0.000063 0.005128 -0.000001 0.004613 -0.005381 0.000183 3 C 0.001953 -0.005384 0.000183 -0.044196 -0.055918 -0.005308 4 H 0.002276 0.000011 -0.000063 -0.005151 0.005168 0.001954 5 H -0.000004 -0.032085 0.000000 -0.006042 0.371269 0.000035 6 H -0.003702 -0.000078 -0.002888 0.370554 -0.006353 -0.047006 7 H 0.573719 -0.000001 -0.030459 -0.027496 -0.000003 0.370601 8 H -0.000001 0.583746 0.000002 0.004611 0.368647 -0.000141 9 H -0.030459 0.000002 0.583760 -0.029169 -0.000141 0.368635 10 C -0.027496 0.004611 -0.029169 4.858538 -0.044175 0.378484 11 C -0.000003 0.368647 -0.000141 -0.044175 5.118661 0.004633 12 C 0.370601 -0.000141 0.368635 0.378484 0.004633 5.118721 13 C -0.005150 -0.029173 0.004613 0.400390 0.378473 -0.044196 14 H -0.000002 -0.030465 -0.000001 -0.005134 0.370597 -0.000004 15 H -0.032081 0.000000 -0.032085 -0.035182 0.000035 0.371268 16 H -0.000093 -0.002883 -0.000079 -0.046134 -0.047000 -0.006340 17 C 0.005168 0.000181 -0.005381 0.378475 -0.005282 -0.055918 18 H 0.000011 -0.000001 0.005128 -0.029172 0.000181 -0.005384 19 H -0.000186 -0.000063 0.000011 -0.027496 0.001956 0.005168 20 H -0.000055 -0.000041 -0.000207 -0.035175 -0.000743 -0.004604 13 14 15 16 17 18 1 H -0.035182 -0.000055 0.000127 0.005949 0.000035 0.000000 2 H -0.029169 0.000011 -0.000041 -0.002889 -0.000141 0.000002 3 C 0.378485 0.005168 -0.000748 -0.047006 0.004633 -0.000141 4 H -0.027496 -0.000186 0.000632 -0.003702 -0.000003 -0.000001 5 H -0.035175 -0.032074 0.000011 0.005948 -0.000743 -0.000041 6 H -0.046134 -0.000093 0.005949 0.007270 -0.047000 -0.002884 7 H -0.005150 -0.000002 -0.032081 -0.000093 0.005168 0.000011 8 H -0.029173 -0.030465 0.000000 -0.002883 0.000181 -0.000001 9 H 0.004613 -0.000001 -0.032085 -0.000079 -0.005381 0.005128 10 C 0.400390 -0.005134 -0.035182 -0.046134 0.378475 -0.029172 11 C 0.378473 0.370597 0.000035 -0.047000 -0.005282 0.000181 12 C -0.044196 -0.000004 0.371268 -0.006340 -0.055918 -0.005384 13 C 4.858538 -0.027496 -0.006033 0.370554 -0.044175 0.004611 14 H -0.027496 0.573722 -0.000004 -0.003705 0.001955 -0.000063 15 H -0.006033 -0.000004 0.585594 0.005951 -0.004605 -0.000207 16 H 0.370554 -0.003705 0.005951 0.650085 -0.006353 -0.000078 17 C -0.044175 0.001955 -0.004605 -0.006353 5.118660 0.368647 18 H 0.004611 -0.000063 -0.000207 -0.000078 0.368647 0.583746 19 H -0.005134 0.002278 -0.000055 -0.000093 0.370597 -0.030465 20 H -0.006042 0.000628 0.004335 0.005958 0.371269 -0.032085 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000003 0.000035 4 H -0.000002 -0.000004 5 H 0.000628 0.000126 6 H -0.003705 0.005948 7 H -0.000186 -0.000055 8 H -0.000063 -0.000041 9 H 0.000011 -0.000207 10 C -0.027496 -0.035175 11 C 0.001956 -0.000743 12 C 0.005168 -0.004604 13 C -0.005134 -0.006042 14 H 0.002278 0.000628 15 H -0.000055 0.004335 16 H -0.000093 0.005958 17 C 0.370597 0.371269 18 H -0.030465 -0.032085 19 H 0.573721 -0.032074 20 H -0.032074 0.585577 Mulliken atomic charges: 1 1 H 0.137139 2 H 0.138184 3 C -0.450031 4 H 0.144935 5 H 0.137143 6 H 0.114640 7 H 0.144935 8 H 0.138196 9 H 0.138184 10 C -0.055110 11 C -0.450019 12 C -0.450031 13 C -0.055110 14 H 0.144922 15 H 0.137140 16 H 0.114640 17 C -0.450018 18 H 0.138196 19 H 0.144922 20 H 0.137143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.029772 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.059530 11 C -0.029758 12 C -0.029773 13 C 0.059530 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.029757 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.026770 2 H -0.036486 3 C 0.062122 4 H -0.024416 5 H -0.026766 6 H -0.079088 7 H -0.024417 8 H -0.036477 9 H -0.036485 10 C 0.130167 11 C 0.062149 12 C 0.062121 13 C 0.130167 14 H -0.024435 15 H -0.026770 16 H -0.079088 17 C 0.062150 18 H -0.036477 19 H -0.024434 20 H -0.026766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.025550 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.051079 11 C -0.025529 12 C -0.025551 13 C 0.051079 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.025528 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8504 YY= -42.0263 ZZ= -41.1678 XY= 0.0000 XZ= 0.2618 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1689 YY= -0.3448 ZZ= 0.5137 XY= 0.0000 XZ= 0.2618 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0007 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5966 YYYY= -387.7266 ZZZZ= -93.8538 XXXY= 0.0000 XXXZ= 7.8906 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -2.6125 ZZZY= -0.0001 XXYY= -164.6653 XXZZ= -107.4844 YYZZ= -81.3038 XXYZ= -0.0001 YYXZ= 0.9192 ZZXY= 0.0000 N-N= 2.615156045431D+02 E-N=-1.069951607000D+03 KE= 2.346309357290D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18292 15.88605 2 (A)--O -10.18273 15.89124 3 (A)--O -10.16767 15.88283 4 (A)--O -10.16767 15.88348 5 (A)--O -10.16766 15.88251 6 (A)--O -10.16766 15.88128 7 (A)--O -0.81121 1.29698 8 (A)--O -0.74155 1.35143 9 (A)--O -0.68620 1.28201 10 (A)--O -0.66279 1.38770 11 (A)--O -0.60279 1.33947 12 (A)--O -0.54323 1.16095 13 (A)--O -0.45145 1.04367 14 (A)--O -0.44964 0.91625 15 (A)--O -0.42550 0.93051 16 (A)--O -0.41631 1.02567 17 (A)--O -0.38749 1.00983 18 (A)--O -0.38352 0.99597 19 (A)--O -0.37338 1.02362 20 (A)--O -0.35837 1.12152 21 (A)--O -0.35063 1.16830 22 (A)--O -0.33586 1.11745 23 (A)--O -0.31399 1.19523 24 (A)--O -0.30732 1.38227 25 (A)--O -0.30194 1.25926 26 (A)--V 0.08376 0.90428 27 (A)--V 0.11729 0.85820 28 (A)--V 0.12941 0.92638 29 (A)--V 0.13415 1.10696 30 (A)--V 0.14195 0.99873 31 (A)--V 0.16133 0.98317 32 (A)--V 0.16429 0.89996 33 (A)--V 0.17862 1.16253 34 (A)--V 0.17993 1.05887 35 (A)--V 0.18739 1.07884 36 (A)--V 0.18886 0.92948 37 (A)--V 0.20557 0.94283 38 (A)--V 0.20666 1.06421 39 (A)--V 0.23790 1.26914 40 (A)--V 0.23794 1.50431 41 (A)--V 0.25377 1.33439 42 (A)--V 0.26822 1.44634 43 (A)--V 0.27807 1.57183 44 (A)--V 0.28090 1.32979 45 (A)--V 0.49500 1.71397 46 (A)--V 0.50451 1.64845 47 (A)--V 0.51432 1.63820 48 (A)--V 0.51673 1.76434 49 (A)--V 0.55018 1.68398 50 (A)--V 0.56487 1.91099 51 (A)--V 0.62271 2.39784 52 (A)--V 0.63151 2.65281 53 (A)--V 0.63475 1.83399 54 (A)--V 0.67443 2.77476 55 (A)--V 0.73753 2.27208 56 (A)--V 0.73824 2.38552 57 (A)--V 0.74186 2.54654 58 (A)--V 0.77883 1.99629 59 (A)--V 0.80954 2.47884 60 (A)--V 0.83943 2.47331 61 (A)--V 0.85234 2.55599 62 (A)--V 0.88755 2.38204 63 (A)--V 0.88802 2.68034 64 (A)--V 0.89883 2.28648 65 (A)--V 0.91576 2.54975 66 (A)--V 0.91701 2.38342 67 (A)--V 0.91821 2.61168 68 (A)--V 0.92659 2.51787 69 (A)--V 0.93661 2.43728 70 (A)--V 0.94280 2.34697 71 (A)--V 0.95595 2.53978 72 (A)--V 0.96376 2.35528 73 (A)--V 0.98832 2.50669 74 (A)--V 0.98953 2.69578 75 (A)--V 1.01655 2.47431 76 (A)--V 1.05578 2.61870 77 (A)--V 1.06270 2.26637 78 (A)--V 1.33078 2.43669 79 (A)--V 1.38414 2.37151 80 (A)--V 1.41064 2.54259 81 (A)--V 1.41775 2.56768 82 (A)--V 1.56967 2.56950 83 (A)--V 1.57640 2.64577 84 (A)--V 1.57857 2.75212 85 (A)--V 1.69323 2.97185 86 (A)--V 1.75347 2.81686 87 (A)--V 1.79372 3.06733 88 (A)--V 1.81669 2.97747 89 (A)--V 1.84750 3.18478 90 (A)--V 1.91768 3.25359 91 (A)--V 1.92019 3.25078 92 (A)--V 1.96188 3.19148 93 (A)--V 2.01211 3.24638 94 (A)--V 2.01330 3.28089 95 (A)--V 2.02776 3.30898 96 (A)--V 2.07579 3.37320 97 (A)--V 2.12130 3.44692 98 (A)--V 2.13082 3.42332 99 (A)--V 2.17980 3.58717 100 (A)--V 2.24874 3.60330 101 (A)--V 2.25763 3.60900 102 (A)--V 2.26143 3.61788 103 (A)--V 2.28290 3.63932 104 (A)--V 2.35810 3.71493 105 (A)--V 2.41304 3.81338 106 (A)--V 2.46030 3.82999 107 (A)--V 2.48312 3.95464 108 (A)--V 2.52112 4.00954 109 (A)--V 2.59506 4.04764 110 (A)--V 2.75764 4.35033 111 (A)--V 2.76996 4.31341 112 (A)--V 2.77575 4.29012 113 (A)--V 4.13640 10.14868 114 (A)--V 4.25477 10.30943 115 (A)--V 4.29101 10.29508 116 (A)--V 4.29294 10.31125 117 (A)--V 4.47131 10.40352 118 (A)--V 4.62538 10.53732 Total kinetic energy from orbitals= 2.346309357290D+02 Exact polarizability: 70.137 0.000 65.795 0.253 0.000 57.671 Approx polarizability: 87.091 0.000 84.378 0.457 0.000 86.571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004870 0.000000803 0.000000210 2 1 -0.000004885 -0.000003697 0.000003337 3 6 0.000007814 -0.000018475 -0.000009849 4 1 0.000004813 -0.000009718 0.000007935 5 1 -0.000003286 0.000002139 -0.000001870 6 1 -0.000004769 0.000006333 0.000001398 7 1 -0.000003648 0.000010583 0.000007493 8 1 -0.000004016 -0.000000839 -0.000000196 9 1 0.000005170 0.000003898 0.000002583 10 6 0.000015511 -0.000019609 -0.000004744 11 6 -0.000002483 -0.000004585 0.000003259 12 6 -0.000009401 0.000016952 -0.000010313 13 6 -0.000015945 0.000019216 -0.000003195 14 1 -0.000005614 0.000004936 0.000001502 15 1 0.000004914 -0.000000634 -0.000000254 16 1 0.000004929 -0.000006245 0.000001276 17 6 0.000003175 0.000005372 0.000002531 18 1 0.000004020 0.000000896 -0.000000550 19 1 0.000005526 -0.000004861 0.000001414 20 1 0.000003046 -0.000002464 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019609 RMS 0.000007269 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 261.5156045431 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) = -237.082605961 A.U. after 8 cycles Convg = 0.3784D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 64.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18463 -10.18104 -10.17163 -10.17162 -10.16373 Alpha occ. eigenvalues -- -10.16372 -0.81134 -0.74148 -0.68682 -0.66220 Alpha occ. eigenvalues -- -0.60288 -0.54319 -0.45182 -0.44973 -0.42528 Alpha occ. eigenvalues -- -0.41657 -0.38739 -0.38481 -0.37226 -0.35837 Alpha occ. eigenvalues -- -0.35045 -0.33612 -0.31369 -0.30713 -0.30185 Alpha virt. eigenvalues -- 0.08329 0.11717 0.12890 0.13377 0.14215 Alpha virt. eigenvalues -- 0.15983 0.16619 0.17709 0.18056 0.18753 Alpha virt. eigenvalues -- 0.18884 0.20631 0.20683 0.23739 0.23816 Alpha virt. eigenvalues -- 0.25437 0.26809 0.27810 0.28125 0.49488 Alpha virt. eigenvalues -- 0.50376 0.51435 0.51731 0.55001 0.56506 Alpha virt. eigenvalues -- 0.62234 0.63194 0.63476 0.67442 0.73711 Alpha virt. eigenvalues -- 0.73742 0.74297 0.77891 0.80944 0.83936 Alpha virt. eigenvalues -- 0.85231 0.88653 0.88876 0.89808 0.91560 Alpha virt. eigenvalues -- 0.91734 0.91797 0.92685 0.93712 0.94280 Alpha virt. eigenvalues -- 0.95598 0.96346 0.98843 0.98981 1.01680 Alpha virt. eigenvalues -- 1.05597 1.06273 1.33078 1.38407 1.41063 Alpha virt. eigenvalues -- 1.41771 1.56966 1.57626 1.57878 1.69320 Alpha virt. eigenvalues -- 1.75350 1.79331 1.81706 1.84746 1.91767 Alpha virt. eigenvalues -- 1.92015 1.96187 2.00982 2.01559 2.02778 Alpha virt. eigenvalues -- 2.07558 2.12150 2.13083 2.17980 2.24735 Alpha virt. eigenvalues -- 2.25900 2.26077 2.28355 2.35805 2.41300 Alpha virt. eigenvalues -- 2.46035 2.48299 2.52123 2.59510 2.75739 Alpha virt. eigenvalues -- 2.76996 2.77600 4.13630 4.25484 4.28789 Alpha virt. eigenvalues -- 4.29604 4.47128 4.62540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.582918 -0.031083 0.371807 -0.032366 0.004247 0.005954 2 H -0.031083 0.570425 0.371004 -0.029931 -0.000205 -0.000077 3 C 0.371807 0.371004 5.116196 0.369641 -0.004571 -0.006157 4 H -0.032366 -0.029931 0.369641 0.577786 -0.000053 -0.000110 5 H 0.004247 -0.000205 -0.004571 -0.000053 0.582902 0.005961 6 H 0.005954 -0.000077 -0.006157 -0.000110 0.005961 0.649160 7 H 0.000645 -0.000074 0.002042 0.002283 -0.000004 -0.003645 8 H -0.000205 0.004959 -0.005222 0.000015 -0.031083 -0.000076 9 H -0.000042 -0.000001 0.000190 -0.000051 0.000000 -0.002917 10 C -0.006139 0.004587 -0.044472 -0.005313 -0.006149 0.370449 11 C -0.004572 -0.005219 -0.055710 0.005166 0.371808 -0.006169 12 C -0.000772 0.000177 -0.005311 0.001873 0.000038 -0.047256 13 C -0.035354 -0.028777 0.379311 -0.027840 -0.035345 -0.045449 14 H -0.000053 0.000015 0.005166 -0.000188 -0.032358 -0.000111 15 H 0.000127 -0.000040 -0.000724 0.000619 0.000011 0.005975 16 H 0.005925 -0.002860 -0.046764 -0.003760 0.005923 0.007272 17 C 0.000038 -0.000139 0.004634 -0.000011 -0.000767 -0.047250 18 H 0.000000 0.000002 -0.000142 -0.000001 -0.000042 -0.002912 19 H -0.000004 -0.000001 0.000004 -0.000002 0.000641 -0.003648 20 H 0.000011 0.000000 0.000031 -0.000004 0.000126 0.005973 7 8 9 10 11 12 1 H 0.000645 -0.000205 -0.000042 -0.006139 -0.004572 -0.000772 2 H -0.000074 0.004959 -0.000001 0.004587 -0.005219 0.000177 3 C 0.002042 -0.005222 0.000190 -0.044472 -0.055710 -0.005311 4 H 0.002283 0.000015 -0.000051 -0.005313 0.005166 0.001873 5 H -0.000004 -0.031083 0.000000 -0.006149 0.371808 0.000038 6 H -0.003645 -0.000076 -0.002917 0.370449 -0.006169 -0.047256 7 H 0.569655 -0.000001 -0.030988 -0.027158 0.000004 0.371537 8 H -0.000001 0.570410 0.000002 0.004586 0.371016 -0.000139 9 H -0.030988 0.000002 0.597420 -0.029553 -0.000142 0.366016 10 C -0.027158 0.004586 -0.029553 4.860818 -0.044451 0.377503 11 C 0.000004 0.371016 -0.000142 -0.044451 5.116136 0.004634 12 C 0.371537 -0.000139 0.366016 0.377503 0.004634 5.121648 13 C -0.004993 -0.028781 0.004637 0.400218 0.379301 -0.043909 14 H -0.000002 -0.029937 -0.000001 -0.005295 0.369639 -0.000011 15 H -0.031797 0.000000 -0.033101 -0.035010 0.000031 0.370716 16 H -0.000076 -0.002854 -0.000081 -0.046813 -0.046758 -0.006528 17 C 0.005172 0.000175 -0.005549 0.377493 -0.005284 -0.056120 18 H 0.000007 -0.000001 0.005304 -0.029556 0.000188 -0.005552 19 H -0.000183 -0.000074 0.000007 -0.027158 0.002045 0.005172 20 H -0.000056 -0.000040 -0.000210 -0.035003 -0.000719 -0.004642 13 14 15 16 17 18 1 H -0.035354 -0.000053 0.000127 0.005925 0.000038 0.000000 2 H -0.028777 0.000015 -0.000040 -0.002860 -0.000139 0.000002 3 C 0.379311 0.005166 -0.000724 -0.046764 0.004634 -0.000142 4 H -0.027840 -0.000188 0.000619 -0.003760 -0.000011 -0.000001 5 H -0.035345 -0.032358 0.000011 0.005923 -0.000767 -0.000042 6 H -0.045449 -0.000111 0.005975 0.007272 -0.047250 -0.002912 7 H -0.004993 -0.000002 -0.031797 -0.000076 0.005172 0.000007 8 H -0.028781 -0.029937 0.000000 -0.002854 0.000175 -0.000001 9 H 0.004637 -0.000001 -0.033101 -0.000081 -0.005549 0.005304 10 C 0.400218 -0.005295 -0.035010 -0.046813 0.377493 -0.029556 11 C 0.379301 0.369639 0.000031 -0.046758 -0.005284 0.000188 12 C -0.043909 -0.000011 0.370716 -0.006528 -0.056120 -0.005552 13 C 4.856912 -0.027840 -0.005921 0.370624 -0.043888 0.004635 14 H -0.027840 0.577781 -0.000004 -0.003764 0.001875 -0.000051 15 H -0.005921 -0.000004 0.588275 0.005953 -0.004643 -0.000209 16 H 0.370624 -0.003764 0.005953 0.651031 -0.006540 -0.000081 17 C -0.043888 0.001875 -0.004643 -0.006540 5.121589 0.366028 18 H 0.004635 -0.000051 -0.000209 -0.000081 0.366028 0.597406 19 H -0.004978 0.002285 -0.000056 -0.000076 0.371532 -0.030994 20 H -0.005929 0.000615 0.004424 0.005960 0.370718 -0.033101 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C 0.000004 0.000031 4 H -0.000002 -0.000004 5 H 0.000641 0.000126 6 H -0.003648 0.005973 7 H -0.000183 -0.000056 8 H -0.000074 -0.000040 9 H 0.000007 -0.000210 10 C -0.027158 -0.035003 11 C 0.002045 -0.000719 12 C 0.005172 -0.004642 13 C -0.004978 -0.005929 14 H 0.002285 0.000615 15 H -0.000056 0.004424 16 H -0.000076 0.005960 17 C 0.371532 0.370718 18 H -0.030994 -0.033101 19 H 0.569664 -0.031790 20 H -0.031790 0.588255 Mulliken atomic charges: 1 1 H 0.138919 2 H 0.147238 3 C -0.450953 4 H 0.142248 5 H 0.138921 6 H 0.115033 7 H 0.147634 8 H 0.147251 9 H 0.129061 10 C -0.053582 11 C -0.450941 12 C -0.449075 13 C -0.056635 14 H 0.142239 15 H 0.135374 16 H 0.114265 17 C -0.449062 18 H 0.129072 19 H 0.147616 20 H 0.135378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.022548 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.061451 11 C -0.022530 12 C -0.037007 13 C 0.057630 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.036996 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.025042 2 H -0.028307 3 C 0.059967 4 H -0.026689 5 H -0.025039 6 H -0.078256 7 H -0.022136 8 H -0.028297 9 H -0.044740 10 C 0.128597 11 C 0.059993 12 C 0.064352 13 C 0.131688 14 H -0.026703 15 H -0.028494 16 H -0.079894 17 C 0.064380 18 H -0.044732 19 H -0.022159 20 H -0.028489 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.020071 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.050341 11 C -0.020046 12 C -0.031018 13 C 0.051794 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.031000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3369 Y= 0.0000 Z= -0.0012 Tot= 0.3369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8534 YY= -42.0264 ZZ= -41.1680 XY= 0.0000 XZ= 0.2611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1708 YY= -0.3438 ZZ= 0.5146 XY= 0.0000 XZ= 0.2611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9116 YYY= -0.0027 ZZZ= 0.0538 XYY= -0.6418 XXY= -0.0002 XXZ= -0.2145 XZZ= -0.2768 YZZ= 0.0007 YYZ= 0.0537 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.6442 YYYY= -387.7287 ZZZZ= -93.8547 XXXY= 0.0006 XXXZ= 7.8823 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -2.6138 ZZZY= -0.0001 XXYY= -164.6716 XXZZ= -107.4876 YYZZ= -81.3045 XXYZ= -0.0006 YYXZ= 0.9178 ZZXY= -0.0001 N-N= 2.615156045431D+02 E-N=-1.069951365992D+03 KE= 2.346309336141D+02 Exact polarizability: 70.147 0.000 65.795 0.254 0.000 57.671 Approx polarizability: 87.108 0.000 84.382 0.459 0.000 86.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088901 -0.000026913 -0.000069423 2 1 0.000311257 0.000012565 0.000150808 3 6 -0.000080036 -0.000027893 0.000067490 4 1 -0.000072303 0.000114198 -0.000083013 5 1 -0.000088519 0.000028876 -0.000071568 6 1 0.000050555 -0.000001438 -0.000057047 7 1 -0.000056890 -0.000128150 -0.000083190 8 1 0.000313352 -0.000015089 0.000148251 9 1 0.000344123 -0.000016681 0.000144655 10 6 -0.000271867 0.000004895 -0.000044012 11 6 -0.000063018 0.000035294 0.000070387 12 6 -0.000057391 0.000050360 0.000055148 13 6 -0.000238156 0.000003068 -0.000043322 14 1 -0.000054406 -0.000123122 -0.000081677 15 1 -0.000090239 0.000025776 -0.000079533 16 1 0.000039877 -0.000001246 -0.000060996 17 6 -0.000073880 -0.000043362 0.000051035 18 1 0.000342148 0.000014009 0.000146815 19 1 -0.000074844 0.000118696 -0.000083689 20 1 -0.000090861 -0.000023843 -0.000077119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344123 RMS 0.000120091 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 261.5156045431 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) = -237.082605961 A.U. after 8 cycles Convg = 0.3784D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 64.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18463 -10.18104 -10.17163 -10.17162 -10.16373 Alpha occ. eigenvalues -- -10.16372 -0.81134 -0.74148 -0.68682 -0.66220 Alpha occ. eigenvalues -- -0.60288 -0.54319 -0.45182 -0.44973 -0.42528 Alpha occ. eigenvalues -- -0.41657 -0.38739 -0.38481 -0.37226 -0.35837 Alpha occ. eigenvalues -- -0.35045 -0.33612 -0.31369 -0.30713 -0.30185 Alpha virt. eigenvalues -- 0.08329 0.11717 0.12890 0.13377 0.14215 Alpha virt. eigenvalues -- 0.15983 0.16619 0.17709 0.18056 0.18753 Alpha virt. eigenvalues -- 0.18884 0.20631 0.20683 0.23739 0.23816 Alpha virt. eigenvalues -- 0.25437 0.26809 0.27810 0.28125 0.49488 Alpha virt. eigenvalues -- 0.50376 0.51435 0.51731 0.55001 0.56506 Alpha virt. eigenvalues -- 0.62234 0.63194 0.63476 0.67442 0.73711 Alpha virt. eigenvalues -- 0.73742 0.74297 0.77891 0.80944 0.83936 Alpha virt. eigenvalues -- 0.85231 0.88653 0.88876 0.89808 0.91560 Alpha virt. eigenvalues -- 0.91734 0.91797 0.92685 0.93712 0.94280 Alpha virt. eigenvalues -- 0.95598 0.96346 0.98843 0.98981 1.01680 Alpha virt. eigenvalues -- 1.05597 1.06273 1.33078 1.38407 1.41063 Alpha virt. eigenvalues -- 1.41771 1.56966 1.57626 1.57878 1.69320 Alpha virt. eigenvalues -- 1.75350 1.79331 1.81706 1.84746 1.91767 Alpha virt. eigenvalues -- 1.92015 1.96187 2.00982 2.01559 2.02778 Alpha virt. eigenvalues -- 2.07558 2.12150 2.13083 2.17980 2.24735 Alpha virt. eigenvalues -- 2.25900 2.26077 2.28355 2.35805 2.41300 Alpha virt. eigenvalues -- 2.46035 2.48299 2.52123 2.59510 2.75739 Alpha virt. eigenvalues -- 2.76996 2.77600 4.13630 4.25484 4.28789 Alpha virt. eigenvalues -- 4.29604 4.47128 4.62540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588276 -0.033101 0.370716 -0.031797 0.004424 0.005953 2 H -0.033101 0.597419 0.366016 -0.030988 -0.000210 -0.000081 3 C 0.370716 0.366016 5.121646 0.371537 -0.004642 -0.006527 4 H -0.031797 -0.030988 0.371537 0.569655 -0.000056 -0.000076 5 H 0.004424 -0.000210 -0.004642 -0.000056 0.588254 0.005960 6 H 0.005953 -0.000081 -0.006527 -0.000076 0.005960 0.651031 7 H 0.000619 -0.000051 0.001873 0.002283 -0.000004 -0.003760 8 H -0.000209 0.005304 -0.005552 0.000007 -0.033101 -0.000081 9 H -0.000040 -0.000001 0.000177 -0.000074 0.000000 -0.002859 10 C -0.005920 0.004637 -0.043909 -0.004994 -0.005929 0.370624 11 C -0.004643 -0.005548 -0.056120 0.005172 0.370718 -0.006540 12 C -0.000724 0.000190 -0.005311 0.002042 0.000031 -0.046764 13 C -0.035011 -0.029553 0.377504 -0.027159 -0.035003 -0.046813 14 H -0.000056 0.000007 0.005172 -0.000183 -0.031790 -0.000076 15 H 0.000127 -0.000042 -0.000772 0.000646 0.000011 0.005925 16 H 0.005975 -0.002917 -0.047256 -0.003645 0.005973 0.007272 17 C 0.000031 -0.000142 0.004634 0.000004 -0.000719 -0.046758 18 H 0.000000 0.000002 -0.000139 -0.000001 -0.000040 -0.002855 19 H -0.000004 -0.000001 -0.000011 -0.000002 0.000615 -0.003763 20 H 0.000011 0.000000 0.000038 -0.000004 0.000126 0.005923 7 8 9 10 11 12 1 H 0.000619 -0.000209 -0.000040 -0.005920 -0.004643 -0.000724 2 H -0.000051 0.005304 -0.000001 0.004637 -0.005548 0.000190 3 C 0.001873 -0.005552 0.000177 -0.043909 -0.056120 -0.005311 4 H 0.002283 0.000007 -0.000074 -0.004994 0.005172 0.002042 5 H -0.000004 -0.033101 0.000000 -0.005929 0.370718 0.000031 6 H -0.003760 -0.000081 -0.002859 0.370624 -0.006540 -0.046764 7 H 0.577786 -0.000001 -0.029931 -0.027839 -0.000011 0.369641 8 H -0.000001 0.597407 0.000002 0.004635 0.366028 -0.000142 9 H -0.029931 0.000002 0.570425 -0.028778 -0.000139 0.371004 10 C -0.027839 0.004635 -0.028778 4.856912 -0.043888 0.379310 11 C -0.000011 0.366028 -0.000139 -0.043888 5.121591 0.004634 12 C 0.369641 -0.000142 0.371004 0.379310 0.004634 5.116198 13 C -0.005312 -0.029556 0.004587 0.400218 0.377491 -0.044472 14 H -0.000002 -0.030995 -0.000001 -0.004977 0.371532 0.000004 15 H -0.032366 0.000000 -0.031083 -0.035353 0.000038 0.371807 16 H -0.000110 -0.002912 -0.000077 -0.045449 -0.047250 -0.006157 17 C 0.005166 0.000188 -0.005219 0.379302 -0.005284 -0.055710 18 H 0.000015 -0.000001 0.004959 -0.028781 0.000175 -0.005222 19 H -0.000188 -0.000051 0.000015 -0.027840 0.001876 0.005166 20 H -0.000053 -0.000042 -0.000205 -0.035346 -0.000767 -0.004571 13 14 15 16 17 18 1 H -0.035011 -0.000056 0.000127 0.005975 0.000031 0.000000 2 H -0.029553 0.000007 -0.000042 -0.002917 -0.000142 0.000002 3 C 0.377504 0.005172 -0.000772 -0.047256 0.004634 -0.000139 4 H -0.027159 -0.000183 0.000646 -0.003645 0.000004 -0.000001 5 H -0.035003 -0.031790 0.000011 0.005973 -0.000719 -0.000040 6 H -0.046813 -0.000076 0.005925 0.007272 -0.046758 -0.002855 7 H -0.005312 -0.000002 -0.032366 -0.000110 0.005166 0.000015 8 H -0.029556 -0.030995 0.000000 -0.002912 0.000188 -0.000001 9 H 0.004587 -0.000001 -0.031083 -0.000077 -0.005219 0.004959 10 C 0.400218 -0.004977 -0.035353 -0.045449 0.379302 -0.028781 11 C 0.377491 0.371532 0.000038 -0.047250 -0.005284 0.000175 12 C -0.044472 0.000004 0.371807 -0.006157 -0.055710 -0.005222 13 C 4.860818 -0.027158 -0.006140 0.370449 -0.044451 0.004586 14 H -0.027158 0.569665 -0.000004 -0.003648 0.002044 -0.000074 15 H -0.006140 -0.000004 0.582918 0.005954 -0.004572 -0.000205 16 H 0.370449 -0.003648 0.005954 0.649160 -0.006169 -0.000076 17 C -0.044451 0.002044 -0.004572 -0.006169 5.116134 0.371016 18 H 0.004586 -0.000074 -0.000205 -0.000076 0.371016 0.570410 19 H -0.005296 0.002285 -0.000053 -0.000111 0.369639 -0.029936 20 H -0.006149 0.000641 0.004247 0.005961 0.371808 -0.031083 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000011 0.000038 4 H -0.000002 -0.000004 5 H 0.000615 0.000126 6 H -0.003763 0.005923 7 H -0.000188 -0.000053 8 H -0.000051 -0.000042 9 H 0.000015 -0.000205 10 C -0.027840 -0.035346 11 C 0.001876 -0.000767 12 C 0.005166 -0.004571 13 C -0.005296 -0.006149 14 H 0.002285 0.000641 15 H -0.000053 0.004247 16 H -0.000111 0.005961 17 C 0.369639 0.371808 18 H -0.029936 -0.031083 19 H 0.577781 -0.032358 20 H -0.032358 0.582902 Mulliken atomic charges: 1 1 H 0.135373 2 H 0.129061 3 C -0.449075 4 H 0.147634 5 H 0.135379 6 H 0.114265 7 H 0.142248 8 H 0.129072 9 H 0.147238 10 C -0.056635 11 C -0.449063 12 C -0.450953 13 C -0.053582 14 H 0.147616 15 H 0.138919 16 H 0.115033 17 C -0.450940 18 H 0.147251 19 H 0.142239 20 H 0.138921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.037007 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.057630 11 C -0.036996 12 C -0.022548 13 C 0.061451 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.022529 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.028495 2 H -0.044740 3 C 0.064353 4 H -0.022135 5 H -0.028488 6 H -0.079894 7 H -0.026690 8 H -0.044732 9 H -0.028306 10 C 0.131688 11 C 0.064380 12 C 0.059966 13 C 0.128597 14 H -0.022160 15 H -0.025042 16 H -0.078256 17 C 0.059994 18 H -0.028298 19 H -0.026702 20 H -0.025039 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.031017 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.051794 11 C -0.031001 12 C -0.020072 13 C 0.050341 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.020045 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3369 Y= 0.0000 Z= 0.0012 Tot= 0.3369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8534 YY= -42.0264 ZZ= -41.1680 XY= 0.0000 XZ= 0.2611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1708 YY= -0.3438 ZZ= 0.5146 XY= 0.0000 XZ= 0.2611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9116 YYY= -0.0027 ZZZ= -0.0538 XYY= 0.6418 XXY= -0.0002 XXZ= 0.2145 XZZ= 0.2768 YZZ= 0.0006 YYZ= -0.0537 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.6442 YYYY= -387.7287 ZZZZ= -93.8547 XXXY= -0.0007 XXXZ= 7.8823 YYYX= 0.0004 YYYZ= 0.0001 ZZZX= -2.6138 ZZZY= 0.0000 XXYY= -164.6716 XXZZ= -107.4876 YYZZ= -81.3045 XXYZ= 0.0005 YYXZ= 0.9178 ZZXY= 0.0001 N-N= 2.615156045431D+02 E-N=-1.069951365985D+03 KE= 2.346309336163D+02 Exact polarizability: 70.147 0.000 65.795 0.254 0.000 57.671 Approx polarizability: 87.108 0.000 84.382 0.459 0.000 86.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000090359 0.000025808 0.000079423 2 1 -0.000344158 -0.000016477 -0.000144572 3 6 0.000057131 0.000050620 -0.000054517 4 1 0.000056852 -0.000128105 0.000082894 5 1 0.000090754 -0.000023797 0.000077189 6 1 -0.000039916 -0.000001413 0.000061012 7 1 0.000072270 0.000114136 0.000082724 8 1 -0.000342100 0.000014210 -0.000146892 9 1 -0.000311312 0.000012375 -0.000150704 10 6 0.000238137 0.000004677 0.000043303 11 6 0.000074139 -0.000043278 -0.000051593 12 6 0.000079776 -0.000028151 -0.000066853 13 6 0.000271847 0.000003288 0.000043993 14 1 0.000074917 0.000118770 0.000083949 15 1 0.000089031 -0.000026947 0.000069282 16 1 -0.000050595 -0.000001266 0.000057064 17 6 0.000063278 0.000035210 -0.000070950 18 1 -0.000313287 -0.000015277 -0.000148347 19 1 0.000054475 -0.000123211 0.000081928 20 1 0.000088403 0.000028827 0.000071667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344158 RMS 0.000120090 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 261.5156045431 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) = -237.082598241 A.U. after 8 cycles Convg = 0.3815D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 64.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18293 -10.18274 -10.17069 -10.17069 -10.16466 Alpha occ. eigenvalues -- -10.16466 -0.81125 -0.74163 -0.68625 -0.66275 Alpha occ. eigenvalues -- -0.60275 -0.54324 -0.45151 -0.44976 -0.42573 Alpha occ. eigenvalues -- -0.41623 -0.38785 -0.38357 -0.37330 -0.35811 Alpha occ. eigenvalues -- -0.35054 -0.33572 -0.31396 -0.30729 -0.30191 Alpha virt. eigenvalues -- 0.08343 0.11715 0.12930 0.13383 0.14212 Alpha virt. eigenvalues -- 0.16093 0.16390 0.17878 0.18020 0.18687 Alpha virt. eigenvalues -- 0.18994 0.20510 0.20687 0.23743 0.23883 Alpha virt. eigenvalues -- 0.25373 0.26834 0.27806 0.28103 0.49496 Alpha virt. eigenvalues -- 0.50450 0.51425 0.51671 0.55011 0.56485 Alpha virt. eigenvalues -- 0.62274 0.63155 0.63476 0.67449 0.73753 Alpha virt. eigenvalues -- 0.73826 0.74186 0.77881 0.80953 0.83897 Alpha virt. eigenvalues -- 0.85273 0.88750 0.88774 0.89870 0.91484 Alpha virt. eigenvalues -- 0.91625 0.91991 0.92618 0.93654 0.94347 Alpha virt. eigenvalues -- 0.95610 0.96381 0.98607 0.99183 1.01623 Alpha virt. eigenvalues -- 1.05617 1.06271 1.33070 1.38421 1.41064 Alpha virt. eigenvalues -- 1.41775 1.56921 1.57686 1.57855 1.69321 Alpha virt. eigenvalues -- 1.75347 1.79371 1.81668 1.84748 1.91764 Alpha virt. eigenvalues -- 1.92019 1.96189 2.01195 2.01332 2.02792 Alpha virt. eigenvalues -- 2.07578 2.12125 2.13082 2.17978 2.24875 Alpha virt. eigenvalues -- 2.25752 2.26147 2.28287 2.35817 2.41307 Alpha virt. eigenvalues -- 2.46032 2.48312 2.52112 2.59506 2.75764 Alpha virt. eigenvalues -- 2.76989 2.77581 4.13636 4.25455 4.29121 Alpha virt. eigenvalues -- 4.29295 4.47132 4.62538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588186 -0.032148 0.370545 -0.032930 0.004336 0.006030 2 H -0.032148 0.585027 0.368521 -0.031236 -0.000211 -0.000079 3 C 0.370545 0.368521 5.124349 0.368401 -0.004757 -0.006492 4 H -0.032930 -0.031236 0.368401 0.585681 -0.000054 -0.000085 5 H 0.004336 -0.000211 -0.004757 -0.000054 0.583007 0.005882 6 H 0.006030 -0.000079 -0.006492 -0.000085 0.005882 0.650084 7 H 0.000661 -0.000067 0.001855 0.002260 -0.000004 -0.003718 8 H -0.000204 0.005130 -0.005556 0.000016 -0.032027 -0.000079 9 H -0.000042 -0.000001 0.000181 -0.000067 0.000000 -0.002852 10 C -0.005995 0.004599 -0.044058 -0.005116 -0.006084 0.370548 11 C -0.004449 -0.005207 -0.055920 0.005205 0.371967 -0.006201 12 C -0.000746 0.000181 -0.005485 0.001855 0.000040 -0.047620 13 C -0.034842 -0.028881 0.376399 -0.027676 -0.035507 -0.046139 14 H -0.000055 0.000006 0.005131 -0.000186 -0.031236 -0.000101 15 H 0.000132 -0.000042 -0.000746 0.000661 0.000011 0.005986 16 H 0.005986 -0.002853 -0.047620 -0.003718 0.005913 0.007271 17 C 0.000030 -0.000138 0.004633 -0.000007 -0.000745 -0.046388 18 H 0.000000 0.000002 -0.000143 -0.000001 -0.000040 -0.002922 19 H -0.000005 -0.000001 0.000000 -0.000002 0.000600 -0.003688 20 H 0.000011 0.000000 0.000040 -0.000004 0.000121 0.005913 7 8 9 10 11 12 1 H 0.000661 -0.000204 -0.000042 -0.005995 -0.004449 -0.000746 2 H -0.000067 0.005130 -0.000001 0.004599 -0.005207 0.000181 3 C 0.001855 -0.005556 0.000181 -0.044058 -0.055920 -0.005485 4 H 0.002260 0.000016 -0.000067 -0.005116 0.005205 0.001855 5 H -0.000004 -0.032027 0.000000 -0.006084 0.371967 0.000040 6 H -0.003718 -0.000079 -0.002852 0.370548 -0.006201 -0.047620 7 H 0.585681 -0.000001 -0.031236 -0.027675 -0.000007 0.368401 8 H -0.000001 0.582484 0.000002 0.004627 0.368749 -0.000143 9 H -0.031236 0.000002 0.585027 -0.028881 -0.000138 0.368521 10 C -0.027675 0.004627 -0.028881 4.858851 -0.044306 0.376397 11 C -0.000007 0.368749 -0.000138 -0.044306 5.113520 0.004633 12 C 0.368401 -0.000143 0.368521 0.376397 0.004633 5.124350 13 C -0.005115 -0.029457 0.004599 0.400326 0.380287 -0.044058 14 H -0.000002 -0.029697 -0.000001 -0.005164 0.372597 0.000000 15 H -0.032930 0.000000 -0.032147 -0.034842 0.000030 0.370544 16 H -0.000085 -0.002922 -0.000079 -0.046139 -0.046389 -0.006493 17 C 0.005205 0.000183 -0.005207 0.380289 -0.005104 -0.055920 18 H 0.000016 -0.000001 0.005130 -0.029457 0.000183 -0.005555 19 H -0.000186 -0.000059 0.000006 -0.027307 0.002049 0.005131 20 H -0.000054 -0.000040 -0.000211 -0.035507 -0.000745 -0.004757 13 14 15 16 17 18 1 H -0.034842 -0.000055 0.000132 0.005986 0.000030 0.000000 2 H -0.028881 0.000006 -0.000042 -0.002853 -0.000138 0.000002 3 C 0.376399 0.005131 -0.000746 -0.047620 0.004633 -0.000143 4 H -0.027676 -0.000186 0.000661 -0.003718 -0.000007 -0.000001 5 H -0.035507 -0.031236 0.000011 0.005913 -0.000745 -0.000040 6 H -0.046139 -0.000101 0.005986 0.007271 -0.046388 -0.002922 7 H -0.005115 -0.000002 -0.032930 -0.000085 0.005205 0.000016 8 H -0.029457 -0.029697 0.000000 -0.002922 0.000183 -0.000001 9 H 0.004599 -0.000001 -0.032147 -0.000079 -0.005207 0.005130 10 C 0.400326 -0.005164 -0.034842 -0.046139 0.380289 -0.029457 11 C 0.380287 0.372597 0.000030 -0.046389 -0.005104 0.000183 12 C -0.044058 0.000000 0.370544 -0.006493 -0.055920 -0.005555 13 C 4.858851 -0.027307 -0.005996 0.370548 -0.044306 0.004627 14 H -0.027307 0.562020 -0.000005 -0.003688 0.002048 -0.000059 15 H -0.005996 -0.000005 0.588185 0.006030 -0.004449 -0.000204 16 H 0.370548 -0.003688 0.006030 0.650084 -0.006201 -0.000079 17 C -0.044306 0.002048 -0.004449 -0.006201 5.113518 0.368749 18 H 0.004627 -0.000059 -0.000204 -0.000079 0.368749 0.582484 19 H -0.005164 0.002293 -0.000055 -0.000101 0.372597 -0.029697 20 H -0.006084 0.000600 0.004336 0.005882 0.371967 -0.032027 19 20 1 H -0.000005 0.000011 2 H -0.000001 0.000000 3 C 0.000000 0.000040 4 H -0.000002 -0.000004 5 H 0.000600 0.000121 6 H -0.003688 0.005913 7 H -0.000186 -0.000054 8 H -0.000059 -0.000040 9 H 0.000006 -0.000211 10 C -0.027307 -0.035507 11 C 0.002049 -0.000745 12 C 0.005131 -0.004757 13 C -0.005164 -0.006084 14 H 0.002293 0.000600 15 H -0.000055 0.004336 16 H -0.000101 0.005882 17 C 0.372597 0.371967 18 H -0.029697 -0.032027 19 H 0.562020 -0.031236 20 H -0.031236 0.583008 Mulliken atomic charges: 1 1 H 0.135499 2 H 0.137396 3 C -0.449277 4 H 0.137001 5 H 0.138789 6 H 0.114652 7 H 0.137001 8 H 0.138993 9 H 0.137396 10 C -0.055104 11 C -0.450755 12 C -0.449277 13 C -0.055104 14 H 0.152805 15 H 0.135499 16 H 0.114652 17 C -0.450754 18 H 0.138994 19 H 0.152805 20 H 0.138789 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.039380 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.059547 11 C -0.020167 12 C -0.039381 13 C 0.059547 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.020167 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.028469 2 H -0.037733 3 C 0.064240 4 H -0.031248 5 H -0.025066 6 H -0.079074 7 H -0.031249 8 H -0.035213 9 H -0.037733 10 C 0.130162 11 C 0.060066 12 C 0.064240 13 C 0.130162 14 H -0.017665 15 H -0.028469 16 H -0.079074 17 C 0.060066 18 H -0.035213 19 H -0.017664 20 H -0.025066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.033210 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.051088 11 C -0.017878 12 C -0.033211 13 C 0.051087 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.017877 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3161 Z= 0.0000 Tot= 0.3161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8501 YY= -42.0284 ZZ= -41.1680 XY= 0.0000 XZ= 0.2617 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1679 YY= -0.3462 ZZ= 0.5142 XY= 0.0000 XZ= 0.2617 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9982 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.7910 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2388 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5962 YYYY= -387.7527 ZZZZ= -93.8543 XXXY= 0.0000 XXXZ= 7.8905 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -2.6125 ZZZY= -0.0001 XXYY= -164.6679 XXZZ= -107.4849 YYZZ= -81.3061 XXYZ= -0.0001 YYXZ= 0.9181 ZZXY= 0.0000 N-N= 2.615156045431D+02 E-N=-1.069951452488D+03 KE= 2.346309402496D+02 Exact polarizability: 70.140 0.000 65.800 0.252 0.000 57.671 Approx polarizability: 87.096 0.000 84.392 0.456 0.000 86.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021272 -0.000056168 0.000079548 2 1 -0.000063745 -0.000079974 0.000021598 3 6 -0.000095933 -0.000025982 -0.000042983 4 1 0.000148048 0.000261880 -0.000081832 5 1 0.000029772 -0.000057011 -0.000070910 6 1 0.000008615 0.000045604 0.000001987 7 1 -0.000148077 0.000261825 0.000081552 8 1 0.000062930 -0.000077257 -0.000014361 9 1 0.000063693 -0.000080172 -0.000021507 10 6 -0.000029511 -0.000220040 -0.000002104 11 6 0.000062278 -0.000032968 0.000055447 12 6 0.000095676 -0.000026241 0.000043616 13 6 0.000029492 -0.000221647 0.000002088 14 1 -0.000147320 0.000243111 0.000080594 15 1 0.000021394 -0.000056197 -0.000079682 16 1 -0.000008653 0.000045774 -0.000001972 17 6 -0.000062016 -0.000033053 -0.000056008 18 1 -0.000062880 -0.000077451 0.000014272 19 1 0.000147397 0.000243030 -0.000080328 20 1 -0.000029887 -0.000057062 0.000070987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261880 RMS 0.000099373 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 261.5156045431 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) = -237.082598171 A.U. after 8 cycles Convg = 0.3815D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 64.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18293 -10.18274 -10.17070 -10.17070 -10.16465 Alpha occ. eigenvalues -- -10.16465 -0.81125 -0.74164 -0.68625 -0.66275 Alpha occ. eigenvalues -- -0.60275 -0.54324 -0.45151 -0.44976 -0.42573 Alpha occ. eigenvalues -- -0.41622 -0.38786 -0.38357 -0.37330 -0.35810 Alpha occ. eigenvalues -- -0.35055 -0.33572 -0.31396 -0.30728 -0.30191 Alpha virt. eigenvalues -- 0.08343 0.11715 0.12930 0.13384 0.14212 Alpha virt. eigenvalues -- 0.16092 0.16391 0.17877 0.18021 0.18689 Alpha virt. eigenvalues -- 0.18992 0.20515 0.20683 0.23740 0.23887 Alpha virt. eigenvalues -- 0.25374 0.26833 0.27804 0.28105 0.49495 Alpha virt. eigenvalues -- 0.50450 0.51425 0.51671 0.55010 0.56484 Alpha virt. eigenvalues -- 0.62274 0.63156 0.63477 0.67448 0.73749 Alpha virt. eigenvalues -- 0.73829 0.74186 0.77881 0.80953 0.83894 Alpha virt. eigenvalues -- 0.85275 0.88749 0.88776 0.89871 0.91485 Alpha virt. eigenvalues -- 0.91624 0.91992 0.92621 0.93649 0.94350 Alpha virt. eigenvalues -- 0.95609 0.96382 0.98605 0.99185 1.01618 Alpha virt. eigenvalues -- 1.05621 1.06272 1.33067 1.38424 1.41063 Alpha virt. eigenvalues -- 1.41775 1.56932 1.57674 1.57855 1.69321 Alpha virt. eigenvalues -- 1.75347 1.79371 1.81668 1.84749 1.91763 Alpha virt. eigenvalues -- 1.92019 1.96189 2.01195 2.01332 2.02792 Alpha virt. eigenvalues -- 2.07578 2.12126 2.13081 2.17977 2.24875 Alpha virt. eigenvalues -- 2.25753 2.26147 2.28287 2.35817 2.41307 Alpha virt. eigenvalues -- 2.46032 2.48312 2.52111 2.59507 2.75764 Alpha virt. eigenvalues -- 2.76988 2.77582 4.13636 4.25455 4.29121 Alpha virt. eigenvalues -- 4.29296 4.47132 4.62538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.583020 -0.032027 0.371967 -0.031242 0.004336 0.005874 2 H -0.032027 0.582493 0.368738 -0.029691 -0.000204 -0.000079 3 C 0.371967 0.368738 5.113577 0.372599 -0.004447 -0.006189 4 H -0.031242 -0.029691 0.372599 0.562022 -0.000055 -0.000101 5 H 0.004336 -0.000204 -0.004447 -0.000055 0.588161 0.006037 6 H 0.005874 -0.000079 -0.006189 -0.000101 0.006037 0.650093 7 H 0.000604 -0.000058 0.002047 0.002291 -0.000005 -0.003685 8 H -0.000210 0.005130 -0.005210 0.000006 -0.032146 -0.000078 9 H -0.000040 -0.000001 0.000185 -0.000058 0.000000 -0.002927 10 C -0.006074 0.004629 -0.044328 -0.005181 -0.006005 0.370546 11 C -0.004759 -0.005552 -0.055919 0.005131 0.370547 -0.006505 12 C -0.000750 0.000185 -0.005129 0.002047 0.000030 -0.046395 13 C -0.035515 -0.029453 0.380299 -0.027308 -0.034835 -0.046139 14 H -0.000054 0.000016 0.005206 -0.000186 -0.032923 -0.000085 15 H 0.000121 -0.000040 -0.000750 0.000604 0.000011 0.005914 16 H 0.005914 -0.002927 -0.046395 -0.003684 0.005985 0.007271 17 C 0.000040 -0.000143 0.004633 0.000000 -0.000741 -0.047615 18 H 0.000000 0.000002 -0.000138 -0.000001 -0.000041 -0.002847 19 H -0.000004 -0.000001 -0.000007 -0.000002 0.000657 -0.003721 20 H 0.000011 0.000000 0.000030 -0.000005 0.000132 0.005985 7 8 9 10 11 12 1 H 0.000604 -0.000210 -0.000040 -0.006074 -0.004759 -0.000750 2 H -0.000058 0.005130 -0.000001 0.004629 -0.005552 0.000185 3 C 0.002047 -0.005210 0.000185 -0.044328 -0.055919 -0.005129 4 H 0.002291 0.000006 -0.000058 -0.005181 0.005131 0.002047 5 H -0.000005 -0.032146 0.000000 -0.006005 0.370547 0.000030 6 H -0.003685 -0.000078 -0.002927 0.370546 -0.006505 -0.046395 7 H 0.562022 -0.000001 -0.029692 -0.027307 0.000000 0.372599 8 H -0.000001 0.585008 0.000002 0.004597 0.368534 -0.000138 9 H -0.029692 0.000002 0.582493 -0.029454 -0.000143 0.368738 10 C -0.027307 0.004597 -0.029454 4.858856 -0.044038 0.380298 11 C 0.000000 0.368534 -0.000143 -0.044038 5.124289 0.004633 12 C 0.372599 -0.000138 0.368738 0.380298 0.004633 5.113579 13 C -0.005180 -0.028885 0.004629 0.400324 0.376387 -0.044327 14 H -0.000002 -0.031242 -0.000001 -0.005099 0.368396 -0.000007 15 H -0.031242 0.000000 -0.032027 -0.035515 0.000040 0.371967 16 H -0.000101 -0.002847 -0.000079 -0.046139 -0.047615 -0.006189 17 C 0.005131 0.000179 -0.005552 0.376389 -0.005457 -0.055919 18 H 0.000006 0.000000 0.005130 -0.028884 0.000179 -0.005210 19 H -0.000186 -0.000067 0.000016 -0.027676 0.001859 0.005206 20 H -0.000055 -0.000041 -0.000204 -0.034835 -0.000741 -0.004447 13 14 15 16 17 18 1 H -0.035515 -0.000054 0.000121 0.005914 0.000040 0.000000 2 H -0.029453 0.000016 -0.000040 -0.002927 -0.000143 0.000002 3 C 0.380299 0.005206 -0.000750 -0.046395 0.004633 -0.000138 4 H -0.027308 -0.000186 0.000604 -0.003684 0.000000 -0.000001 5 H -0.034835 -0.032923 0.000011 0.005985 -0.000741 -0.000041 6 H -0.046139 -0.000085 0.005914 0.007271 -0.047615 -0.002847 7 H -0.005180 -0.000002 -0.031242 -0.000101 0.005131 0.000006 8 H -0.028885 -0.031242 0.000000 -0.002847 0.000179 0.000000 9 H 0.004629 -0.000001 -0.032027 -0.000079 -0.005552 0.005130 10 C 0.400324 -0.005099 -0.035515 -0.046139 0.376389 -0.028884 11 C 0.376387 0.368396 0.000040 -0.047615 -0.005457 0.000179 12 C -0.044327 -0.000007 0.371967 -0.006189 -0.055919 -0.005210 13 C 4.858856 -0.027675 -0.006075 0.370546 -0.044038 0.004597 14 H -0.027675 0.585689 -0.000004 -0.003721 0.001858 -0.000067 15 H -0.006075 -0.000004 0.583019 0.005875 -0.004758 -0.000210 16 H 0.370546 -0.003721 0.005875 0.650093 -0.006505 -0.000078 17 C -0.044038 0.001858 -0.004758 -0.006505 5.124287 0.368534 18 H 0.004597 -0.000067 -0.000210 -0.000078 0.368534 0.585008 19 H -0.005099 0.002262 -0.000054 -0.000085 0.368396 -0.031242 20 H -0.006004 0.000657 0.004336 0.006037 0.370548 -0.032146 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000007 0.000030 4 H -0.000002 -0.000005 5 H 0.000657 0.000132 6 H -0.003721 0.005985 7 H -0.000186 -0.000055 8 H -0.000067 -0.000041 9 H 0.000016 -0.000204 10 C -0.027676 -0.034835 11 C 0.001859 -0.000741 12 C 0.005206 -0.004447 13 C -0.005099 -0.006004 14 H 0.002262 0.000657 15 H -0.000054 0.004336 16 H -0.000085 0.006037 17 C 0.368396 0.370548 18 H -0.031242 -0.032146 19 H 0.585688 -0.032923 20 H -0.032923 0.588161 Mulliken atomic charges: 1 1 H 0.138790 2 H 0.138985 3 C -0.450768 4 H 0.152814 5 H 0.135507 6 H 0.114646 7 H 0.152814 8 H 0.137412 9 H 0.138985 10 C -0.055105 11 C -0.449266 12 C -0.450768 13 C -0.055104 14 H 0.136984 15 H 0.138790 16 H 0.114646 17 C -0.449266 18 H 0.137412 19 H 0.136984 20 H 0.135507 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.020179 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.059542 11 C -0.039363 12 C -0.020179 13 C 0.059542 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.039363 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.025067 2 H -0.035219 3 C 0.060038 4 H -0.017649 5 H -0.028461 6 H -0.079079 7 H -0.017650 8 H -0.037721 9 H -0.035219 10 C 0.130164 11 C 0.064266 12 C 0.060037 13 C 0.130164 14 H -0.031271 15 H -0.025067 16 H -0.079079 17 C 0.064266 18 H -0.037722 19 H -0.031270 20 H -0.028461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.017897 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.051085 11 C -0.033188 12 C -0.017898 13 C 0.051086 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.033187 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3160 Z= 0.0000 Tot= 0.3160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8501 YY= -42.0285 ZZ= -41.1679 XY= 0.0000 XZ= 0.2618 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1679 YY= -0.3463 ZZ= 0.5142 XY= 0.0000 XZ= 0.2618 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9929 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.7907 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2401 YYZ= 0.0000 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5960 YYYY= -387.7544 ZZZZ= -93.8545 XXXY= 0.0000 XXXZ= 7.8912 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -2.6125 ZZZY= -0.0001 XXYY= -164.6689 XXZZ= -107.4847 YYZZ= -81.3057 XXYZ= -0.0001 YYXZ= 0.9185 ZZXY= 0.0000 N-N= 2.615156045431D+02 E-N=-1.069951448100D+03 KE= 2.346309399441D+02 Exact polarizability: 70.140 0.000 65.800 0.252 0.000 57.670 Approx polarizability: 87.096 0.000 84.392 0.456 0.000 86.573 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029378 0.000058942 -0.000068899 2 1 0.000060976 0.000074844 -0.000011839 3 6 0.000045224 0.000040170 0.000052698 4 1 -0.000165469 -0.000252006 0.000079379 5 1 -0.000020892 0.000058210 0.000077174 6 1 0.000008638 -0.000048456 0.000002188 7 1 0.000165427 -0.000252058 -0.000079683 8 1 -0.000061535 0.000077594 0.000019236 9 1 -0.000061016 0.000074648 0.000011934 10 6 -0.000029663 0.000229601 -0.000002123 11 6 -0.000078961 0.000033566 -0.000039892 12 6 -0.000045486 0.000039909 -0.000052063 13 6 0.000029643 0.000227993 0.000002102 14 1 0.000165870 -0.000271271 -0.000080654 15 1 -0.000029250 0.000058906 0.000068781 16 1 -0.000008679 -0.000048286 -0.000002170 17 6 0.000079218 0.000033483 0.000039333 18 1 0.000061598 0.000077398 -0.000019321 19 1 -0.000165805 -0.000271353 0.000080899 20 1 0.000020783 0.000058167 -0.000077082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271353 RMS 0.000102358 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 261.5156045431 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) = -237.082583699 A.U. after 8 cycles Convg = 0.4091D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 64.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18344 -10.18223 -10.16783 -10.16781 -10.16754 Alpha occ. eigenvalues -- -10.16753 -0.81122 -0.74156 -0.68621 -0.66280 Alpha occ. eigenvalues -- -0.60280 -0.54325 -0.45146 -0.44965 -0.42551 Alpha occ. eigenvalues -- -0.41632 -0.38750 -0.38356 -0.37335 -0.35838 Alpha occ. eigenvalues -- -0.35063 -0.33586 -0.31399 -0.30733 -0.30195 Alpha virt. eigenvalues -- 0.08363 0.11724 0.12937 0.13410 0.14198 Alpha virt. eigenvalues -- 0.16119 0.16439 0.17823 0.17984 0.18740 Alpha virt. eigenvalues -- 0.18932 0.20558 0.20679 0.23791 0.23795 Alpha virt. eigenvalues -- 0.25379 0.26822 0.27808 0.28090 0.49500 Alpha virt. eigenvalues -- 0.50451 0.51432 0.51673 0.55016 0.56487 Alpha virt. eigenvalues -- 0.62270 0.63151 0.63474 0.67443 0.73753 Alpha virt. eigenvalues -- 0.73822 0.74186 0.77883 0.80954 0.83941 Alpha virt. eigenvalues -- 0.85233 0.88709 0.88844 0.89874 0.91576 Alpha virt. eigenvalues -- 0.91698 0.91818 0.92655 0.93668 0.94278 Alpha virt. eigenvalues -- 0.95600 0.96377 0.98835 0.98954 1.01656 Alpha virt. eigenvalues -- 1.05578 1.06271 1.33077 1.38413 1.41064 Alpha virt. eigenvalues -- 1.41774 1.56967 1.57640 1.57856 1.69323 Alpha virt. eigenvalues -- 1.75347 1.79371 1.81668 1.84749 1.91767 Alpha virt. eigenvalues -- 1.92018 1.96187 2.01210 2.01330 2.02776 Alpha virt. eigenvalues -- 2.07578 2.12129 2.13082 2.17979 2.24873 Alpha virt. eigenvalues -- 2.25762 2.26142 2.28289 2.35809 2.41303 Alpha virt. eigenvalues -- 2.46029 2.48311 2.52111 2.59506 2.75763 Alpha virt. eigenvalues -- 2.76995 2.77574 4.13639 4.25476 4.29099 Alpha virt. eigenvalues -- 4.29295 4.47130 4.62537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.598225 -0.032618 0.368751 -0.032640 0.004475 0.006151 2 H -0.032618 0.578862 0.369644 -0.029787 -0.000211 -0.000084 3 C 0.368751 0.369644 5.119357 0.371393 -0.004716 -0.006486 4 H -0.032640 -0.029787 0.371393 0.569447 -0.000058 -0.000092 5 H 0.004475 -0.000211 -0.004716 -0.000058 0.598207 0.006159 6 H 0.006151 -0.000084 -0.006486 -0.000092 0.006159 0.663952 7 H 0.000643 -0.000062 0.002008 0.002275 -0.000004 -0.003737 8 H -0.000210 0.005077 -0.005260 0.000012 -0.032618 -0.000084 9 H -0.000042 -0.000001 0.000182 -0.000063 0.000000 -0.002891 10 C -0.006250 0.004587 -0.044080 -0.005071 -0.006260 0.367621 11 C -0.004718 -0.005257 -0.056110 0.005147 0.368752 -0.006500 12 C -0.000759 0.000184 -0.005310 0.001900 0.000034 -0.047762 13 C -0.035644 -0.028927 0.378064 -0.027209 -0.035636 -0.046608 14 H -0.000058 0.000012 0.005147 -0.000183 -0.032634 -0.000093 15 H 0.000127 -0.000040 -0.000737 0.000621 0.000011 0.005946 16 H 0.005951 -0.002886 -0.046256 -0.003666 0.005950 0.007270 17 C 0.000034 -0.000138 0.004633 -0.000006 -0.000754 -0.047756 18 H 0.000000 0.000002 -0.000143 -0.000001 -0.000042 -0.002886 19 H -0.000004 -0.000001 -0.000001 -0.000002 0.000639 -0.003740 20 H 0.000011 0.000000 0.000036 -0.000004 0.000126 0.005945 7 8 9 10 11 12 1 H 0.000643 -0.000210 -0.000042 -0.006250 -0.004718 -0.000759 2 H -0.000062 0.005077 -0.000001 0.004587 -0.005257 0.000184 3 C 0.002008 -0.005260 0.000182 -0.044080 -0.056110 -0.005310 4 H 0.002275 0.000012 -0.000063 -0.005071 0.005147 0.001900 5 H -0.000004 -0.032618 0.000000 -0.006260 0.368752 0.000034 6 H -0.003737 -0.000084 -0.002891 0.367621 -0.006500 -0.047762 7 H 0.578003 -0.000001 -0.031137 -0.027784 -0.000001 0.369797 8 H -0.000001 0.578852 0.000002 0.004586 0.369655 -0.000138 9 H -0.031137 0.000002 0.588676 -0.029412 -0.000143 0.367606 10 C -0.027784 0.004586 -0.029412 4.859624 -0.044058 0.378901 11 C -0.000001 0.369655 -0.000143 -0.044058 5.119302 0.004633 12 C 0.369797 -0.000138 0.367606 0.378901 0.004633 5.118278 13 C -0.005231 -0.028931 0.004639 0.400371 0.378052 -0.044305 14 H -0.000002 -0.029793 -0.000001 -0.005054 0.371389 -0.000006 15 H -0.031522 0.000000 -0.031552 -0.034720 0.000035 0.373589 16 H -0.000093 -0.002880 -0.000074 -0.045656 -0.046250 -0.006199 17 C 0.005190 0.000182 -0.005507 0.378893 -0.005283 -0.055722 18 H 0.000010 -0.000001 0.005179 -0.029415 0.000180 -0.005511 19 H -0.000189 -0.000062 0.000010 -0.027784 0.002011 0.005190 20 H -0.000052 -0.000040 -0.000204 -0.034713 -0.000732 -0.004496 13 14 15 16 17 18 1 H -0.035644 -0.000058 0.000127 0.005951 0.000034 0.000000 2 H -0.028927 0.000012 -0.000040 -0.002886 -0.000138 0.000002 3 C 0.378064 0.005147 -0.000737 -0.046256 0.004633 -0.000143 4 H -0.027209 -0.000183 0.000621 -0.003666 -0.000006 -0.000001 5 H -0.035636 -0.032634 0.000011 0.005950 -0.000754 -0.000042 6 H -0.046608 -0.000093 0.005946 0.007270 -0.047756 -0.002886 7 H -0.005231 -0.000002 -0.031522 -0.000093 0.005190 0.000010 8 H -0.028931 -0.029793 0.000000 -0.002880 0.000182 -0.000001 9 H 0.004639 -0.000001 -0.031552 -0.000074 -0.005507 0.005179 10 C 0.400371 -0.005054 -0.034720 -0.045656 0.378893 -0.029415 11 C 0.378052 0.371389 0.000035 -0.046250 -0.005283 0.000180 12 C -0.044305 -0.000006 0.373589 -0.006199 -0.055722 -0.005511 13 C 4.857667 -0.027209 -0.005822 0.373262 -0.044285 0.004637 14 H -0.027209 0.569454 -0.000004 -0.003670 0.001902 -0.000064 15 H -0.005822 -0.000004 0.573210 0.005757 -0.004497 -0.000204 16 H 0.373262 -0.003670 0.005757 0.636512 -0.006211 -0.000073 17 C -0.044285 0.001902 -0.004497 -0.006211 5.118213 0.367619 18 H 0.004637 -0.000064 -0.000204 -0.000073 0.367619 0.588658 19 H -0.005215 0.002277 -0.000052 -0.000094 0.369794 -0.031143 20 H -0.005831 0.000617 0.004199 0.005764 0.373591 -0.031551 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000001 0.000036 4 H -0.000002 -0.000004 5 H 0.000639 0.000126 6 H -0.003740 0.005945 7 H -0.000189 -0.000052 8 H -0.000062 -0.000040 9 H 0.000010 -0.000204 10 C -0.027784 -0.034713 11 C 0.002011 -0.000732 12 C 0.005190 -0.004496 13 C -0.005215 -0.005831 14 H 0.002277 0.000617 15 H -0.000052 0.004199 16 H -0.000094 0.005764 17 C 0.369794 0.373591 18 H -0.031143 -0.031551 19 H 0.578001 -0.031515 20 H -0.031515 0.573192 Mulliken atomic charges: 1 1 H 0.128575 2 H 0.141644 3 C -0.450117 4 H 0.147989 5 H 0.128578 6 H 0.105675 7 H 0.141890 8 H 0.141652 9 H 0.134732 10 C -0.054328 11 C -0.450105 12 C -0.449903 13 C -0.055840 14 H 0.147973 15 H 0.145653 16 H 0.123541 17 C -0.449891 18 H 0.134746 19 H 0.141880 20 H 0.145657 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.031909 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.051347 11 C -0.031901 12 C -0.027629 13 C 0.067701 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.027608 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.033237 2 H -0.033880 3 C 0.062923 4 H -0.022359 5 H -0.033234 6 H -0.086135 7 H -0.026474 8 H -0.033873 9 H -0.039075 10 C 0.133772 11 C 0.062951 12 C 0.061371 13 C 0.126571 14 H -0.022380 15 H -0.020356 16 H -0.072077 17 C 0.061398 18 H -0.039065 19 H -0.026490 20 H -0.020351 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.026553 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.047637 11 C -0.026536 12 C -0.024534 13 C 0.054494 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.024508 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.0000 Z= -0.2770 Tot= 0.2770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8505 YY= -42.0263 ZZ= -41.1696 XY= 0.0000 XZ= 0.2625 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1683 YY= -0.3442 ZZ= 0.5125 XY= 0.0000 XZ= 0.2625 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2706 YYY= -0.0027 ZZZ= -0.8085 XYY= 0.0012 XXY= -0.0002 XXZ= -0.7153 XZZ= 0.1518 YZZ= 0.0007 YYZ= -0.5099 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5989 YYYY= -387.7272 ZZZZ= -93.8649 XXXY= -0.0003 XXXZ= 7.8937 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.6095 ZZZY= 0.0002 XXYY= -164.6657 XXZZ= -107.4887 YYZZ= -81.3068 XXYZ= -0.0001 YYXZ= 0.9211 ZZXY= -0.0003 N-N= 2.615156045431D+02 E-N=-1.069951354524D+03 KE= 2.346309055820D+02 Exact polarizability: 70.138 0.000 65.793 0.252 0.000 57.672 Approx polarizability: 87.092 0.000 84.379 0.456 0.000 86.577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008356 -0.000021425 0.000314491 2 1 0.000128243 0.000031227 -0.000039113 3 6 -0.000030948 0.000050265 -0.000256961 4 1 -0.000088270 -0.000079529 -0.000053964 5 1 0.000008833 0.000023584 0.000312344 6 1 -0.000102653 -0.000001500 0.000370963 7 1 -0.000067364 0.000065697 -0.000054081 8 1 0.000130209 -0.000033645 -0.000041603 9 1 0.000131968 -0.000037295 -0.000047694 10 6 -0.000005472 0.000004660 -0.000275219 11 6 -0.000013873 -0.000043058 -0.000254020 12 6 0.000005782 -0.000031324 -0.000243637 13 6 0.000039812 0.000003307 -0.000240998 14 1 -0.000070183 0.000070372 -0.000052818 15 1 0.000004485 0.000023248 0.000283323 16 1 -0.000116953 -0.000001185 0.000341211 17 6 -0.000010646 0.000038522 -0.000247717 18 1 0.000129889 0.000034529 -0.000045467 19 1 -0.000085138 -0.000074918 -0.000054799 20 1 0.000003923 -0.000021531 0.000285758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370963 RMS 0.000139706 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. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5156045431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 261.5156045431 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) = -237.082583700 A.U. after 8 cycles Convg = 0.4091D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 64.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18344 -10.18223 -10.16783 -10.16781 -10.16754 Alpha occ. eigenvalues -- -10.16753 -0.81122 -0.74156 -0.68621 -0.66280 Alpha occ. eigenvalues -- -0.60280 -0.54325 -0.45146 -0.44965 -0.42551 Alpha occ. eigenvalues -- -0.41632 -0.38750 -0.38356 -0.37335 -0.35838 Alpha occ. eigenvalues -- -0.35063 -0.33586 -0.31399 -0.30733 -0.30195 Alpha virt. eigenvalues -- 0.08363 0.11724 0.12937 0.13410 0.14198 Alpha virt. eigenvalues -- 0.16119 0.16439 0.17823 0.17984 0.18740 Alpha virt. eigenvalues -- 0.18932 0.20558 0.20679 0.23791 0.23795 Alpha virt. eigenvalues -- 0.25379 0.26822 0.27808 0.28090 0.49500 Alpha virt. eigenvalues -- 0.50451 0.51432 0.51673 0.55016 0.56487 Alpha virt. eigenvalues -- 0.62270 0.63151 0.63474 0.67443 0.73753 Alpha virt. eigenvalues -- 0.73822 0.74186 0.77883 0.80954 0.83941 Alpha virt. eigenvalues -- 0.85233 0.88709 0.88844 0.89874 0.91576 Alpha virt. eigenvalues -- 0.91698 0.91818 0.92655 0.93668 0.94278 Alpha virt. eigenvalues -- 0.95600 0.96377 0.98835 0.98954 1.01656 Alpha virt. eigenvalues -- 1.05578 1.06271 1.33077 1.38413 1.41064 Alpha virt. eigenvalues -- 1.41774 1.56967 1.57640 1.57856 1.69323 Alpha virt. eigenvalues -- 1.75347 1.79371 1.81668 1.84749 1.91767 Alpha virt. eigenvalues -- 1.92018 1.96187 2.01210 2.01330 2.02776 Alpha virt. eigenvalues -- 2.07578 2.12129 2.13082 2.17979 2.24873 Alpha virt. eigenvalues -- 2.25762 2.26142 2.28289 2.35809 2.41303 Alpha virt. eigenvalues -- 2.46029 2.48311 2.52111 2.59506 2.75763 Alpha virt. eigenvalues -- 2.76995 2.77574 4.13639 4.25476 4.29099 Alpha virt. eigenvalues -- 4.29295 4.47130 4.62537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.573211 -0.031552 0.373589 -0.031522 0.004199 0.005757 2 H -0.031552 0.588677 0.367606 -0.031137 -0.000204 -0.000074 3 C 0.373589 0.367606 5.118276 0.369797 -0.004495 -0.006199 4 H -0.031522 -0.031137 0.369797 0.578002 -0.000052 -0.000093 5 H 0.004199 -0.000204 -0.004495 -0.000052 0.573191 0.005764 6 H 0.005757 -0.000074 -0.006199 -0.000093 0.005764 0.636512 7 H 0.000621 -0.000063 0.001899 0.002275 -0.000004 -0.003667 8 H -0.000204 0.005179 -0.005511 0.000010 -0.031551 -0.000073 9 H -0.000040 -0.000001 0.000184 -0.000062 0.000000 -0.002885 10 C -0.005822 0.004639 -0.044305 -0.005232 -0.005831 0.373262 11 C -0.004497 -0.005507 -0.055722 0.005190 0.373591 -0.006211 12 C -0.000737 0.000182 -0.005310 0.002008 0.000036 -0.046256 13 C -0.034720 -0.029412 0.378902 -0.027784 -0.034712 -0.045656 14 H -0.000052 0.000010 0.005190 -0.000189 -0.031515 -0.000094 15 H 0.000127 -0.000042 -0.000759 0.000644 0.000011 0.005951 16 H 0.005946 -0.002891 -0.047762 -0.003737 0.005945 0.007270 17 C 0.000035 -0.000143 0.004633 0.000000 -0.000732 -0.046250 18 H 0.000000 0.000002 -0.000138 -0.000001 -0.000040 -0.002881 19 H -0.000004 -0.000001 -0.000006 -0.000002 0.000617 -0.003669 20 H 0.000011 0.000000 0.000034 -0.000004 0.000126 0.005950 7 8 9 10 11 12 1 H 0.000621 -0.000204 -0.000040 -0.005822 -0.004497 -0.000737 2 H -0.000063 0.005179 -0.000001 0.004639 -0.005507 0.000182 3 C 0.001899 -0.005511 0.000184 -0.044305 -0.055722 -0.005310 4 H 0.002275 0.000010 -0.000062 -0.005232 0.005190 0.002008 5 H -0.000004 -0.031551 0.000000 -0.005831 0.373591 0.000036 6 H -0.003667 -0.000073 -0.002885 0.373262 -0.006211 -0.046256 7 H 0.569447 -0.000001 -0.029787 -0.027209 -0.000006 0.371393 8 H -0.000001 0.588658 0.000002 0.004637 0.367619 -0.000143 9 H -0.029787 0.000002 0.578862 -0.028927 -0.000138 0.369643 10 C -0.027209 0.004637 -0.028927 4.857667 -0.044284 0.378063 11 C -0.000006 0.367619 -0.000138 -0.044284 5.118215 0.004633 12 C 0.371393 -0.000143 0.369643 0.378063 0.004633 5.119359 13 C -0.005070 -0.029415 0.004587 0.400371 0.378892 -0.044080 14 H -0.000002 -0.031143 -0.000001 -0.005215 0.369794 -0.000001 15 H -0.032640 0.000000 -0.032618 -0.035644 0.000034 0.368751 16 H -0.000092 -0.002886 -0.000084 -0.046608 -0.047756 -0.006487 17 C 0.005147 0.000180 -0.005257 0.378053 -0.005283 -0.056110 18 H 0.000012 -0.000001 0.005077 -0.028930 0.000182 -0.005260 19 H -0.000183 -0.000064 0.000012 -0.027210 0.001902 0.005147 20 H -0.000058 -0.000042 -0.000211 -0.035636 -0.000754 -0.004717 13 14 15 16 17 18 1 H -0.034720 -0.000052 0.000127 0.005946 0.000035 0.000000 2 H -0.029412 0.000010 -0.000042 -0.002891 -0.000143 0.000002 3 C 0.378902 0.005190 -0.000759 -0.047762 0.004633 -0.000138 4 H -0.027784 -0.000189 0.000644 -0.003737 0.000000 -0.000001 5 H -0.034712 -0.031515 0.000011 0.005945 -0.000732 -0.000040 6 H -0.045656 -0.000094 0.005951 0.007270 -0.046250 -0.002881 7 H -0.005070 -0.000002 -0.032640 -0.000092 0.005147 0.000012 8 H -0.029415 -0.031143 0.000000 -0.002886 0.000180 -0.000001 9 H 0.004587 -0.000001 -0.032618 -0.000084 -0.005257 0.005077 10 C 0.400371 -0.005215 -0.035644 -0.046608 0.378053 -0.028930 11 C 0.378892 0.369794 0.000034 -0.047756 -0.005283 0.000182 12 C -0.044080 -0.000001 0.368751 -0.006487 -0.056110 -0.005260 13 C 4.859624 -0.027783 -0.006251 0.367621 -0.044058 0.004586 14 H -0.027783 0.578002 -0.000004 -0.003740 0.002010 -0.000062 15 H -0.006251 -0.000004 0.598224 0.006152 -0.004718 -0.000211 16 H 0.367621 -0.003740 0.006152 0.663952 -0.006499 -0.000084 17 C -0.044058 0.002010 -0.004718 -0.006499 5.119301 0.369655 18 H 0.004586 -0.000062 -0.000211 -0.000084 0.369655 0.578852 19 H -0.005054 0.002277 -0.000058 -0.000093 0.371389 -0.029793 20 H -0.006260 0.000639 0.004475 0.006159 0.368752 -0.032618 19 20 1 H -0.000004 0.000011 2 H -0.000001 0.000000 3 C -0.000006 0.000034 4 H -0.000002 -0.000004 5 H 0.000617 0.000126 6 H -0.003669 0.005950 7 H -0.000183 -0.000058 8 H -0.000064 -0.000042 9 H 0.000012 -0.000211 10 C -0.027210 -0.035636 11 C 0.001902 -0.000754 12 C 0.005147 -0.004717 13 C -0.005054 -0.006260 14 H 0.002277 0.000639 15 H -0.000058 0.004475 16 H -0.000093 0.006159 17 C 0.371389 0.368752 18 H -0.029793 -0.032618 19 H 0.569454 -0.032634 20 H -0.032634 0.598208 Mulliken atomic charges: 1 1 H 0.145652 2 H 0.134731 3 C -0.449903 4 H 0.141890 5 H 0.145657 6 H 0.123541 7 H 0.147989 8 H 0.134747 9 H 0.141643 10 C -0.055840 11 C -0.449892 12 C -0.450117 13 C -0.054328 14 H 0.141880 15 H 0.128575 16 H 0.105675 17 C -0.450104 18 H 0.141653 19 H 0.147973 20 H 0.128578 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.027629 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.067701 11 C -0.027608 12 C -0.031910 13 C 0.051347 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.031901 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.020356 2 H -0.039076 3 C 0.061372 4 H -0.026473 5 H -0.020350 6 H -0.072077 7 H -0.022360 8 H -0.039065 9 H -0.033879 10 C 0.126571 11 C 0.061397 12 C 0.062922 13 C 0.133772 14 H -0.026491 15 H -0.033237 16 H -0.086135 17 C 0.062951 18 H -0.033873 19 H -0.022379 20 H -0.033234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.024533 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.054494 11 C -0.024509 12 C -0.026554 13 C 0.047637 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.026535 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 748.7651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 0.0000 Z= 0.2770 Tot= 0.2770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8505 YY= -42.0263 ZZ= -41.1696 XY= 0.0000 XZ= 0.2625 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1683 YY= -0.3442 ZZ= 0.5125 XY= 0.0000 XZ= 0.2625 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2706 YYY= -0.0027 ZZZ= 0.8085 XYY= -0.0012 XXY= -0.0002 XXZ= 0.7153 XZZ= -0.1518 YZZ= 0.0007 YYZ= 0.5099 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5989 YYYY= -387.7272 ZZZZ= -93.8649 XXXY= 0.0003 XXXZ= 7.8937 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= -2.6095 ZZZY= -0.0003 XXYY= -164.6657 XXZZ= -107.4887 YYZZ= -81.3068 XXYZ= -0.0001 YYXZ= 0.9211 ZZXY= 0.0003 N-N= 2.615156045431D+02 E-N=-1.069951354527D+03 KE= 2.346309055810D+02 Exact polarizability: 70.138 0.000 65.793 0.252 0.000 57.672 Approx polarizability: 87.092 0.000 84.379 0.456 0.000 86.577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004345 0.000023289 -0.000283450 2 1 -0.000132023 -0.000037099 0.000047776 3 6 -0.000006040 -0.000031064 0.000244274 4 1 0.000067323 0.000065741 0.000053797 5 1 -0.000004048 -0.000021476 -0.000285674 6 1 0.000116913 -0.000001354 -0.000341194 7 1 0.000088239 -0.000079591 0.000053663 8 1 -0.000129824 0.000034723 0.000045390 9 1 -0.000128281 0.000031030 0.000039217 10 6 -0.000039831 0.000004914 0.000240979 11 6 0.000010904 0.000038607 0.000247155 12 6 0.000030688 0.000050005 0.000257593 13 6 0.000005452 0.000003051 0.000275200 14 1 0.000085214 -0.000074845 0.000055046 15 1 -0.000008246 -0.000021449 -0.000314617 16 1 0.000102614 -0.000001328 -0.000370946 17 6 0.000014133 -0.000043142 0.000253462 18 1 -0.000130161 -0.000033839 0.000041506 19 1 0.000070249 0.000070282 0.000053081 20 1 -0.000008931 0.000023544 -0.000312260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370946 RMS 0.000139708 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= 6.4048338116D-04 Isotropic polarizability= 64.54 Bohr**3. 1 2 3 1 0.701396D+02 2 0.657655D-05 0.657957D+02 3 0.252313D+00 0.899825D-05 0.576705D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4278042448D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 38 D= 3.8008256215D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0226283353D-04 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.103100D-03 K= 2 block: 1 2 1 0.286921D-01 2 0.250671D-04 -0.404681D-01 K= 3 block: 1 2 3 1 -0.173677D-04 2 0.578040D-02 0.875397D-05 3 -0.115958D-03 0.184289D-01 0.370545D-05 Full mass-weighted force constant matrix: Low frequencies --- -32.7314 0.0006 0.0007 0.0010 13.0056 13.9781 Low frequencies --- 56.9863 201.0577 201.6557 Diagonal vibrational polarizability: 1.0875374 0.6600240 0.9060560 Diagonal vibrational hyperpolarizability: -0.0000200 0.0069953 -0.0000086 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 -- 56.9858 201.0577 201.6129 Red. masses -- 2.2797 1.4333 1.0275 Frc consts -- 0.0044 0.0341 0.0246 IR Inten -- 0.0003 0.0251 0.0000 Raman Activ -- 0.0000 0.0000 0.0393 Depolar (P) -- 0.2904 0.5780 0.7500 Depolar (U) -- 0.4501 0.7326 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.20 0.16 0.33 0.11 0.08 0.26 0.14 0.03 2 1 -0.03 0.02 0.10 -0.03 -0.03 0.30 -0.09 -0.12 0.27 3 6 -0.05 -0.02 0.16 0.07 0.01 0.06 0.00 0.00 0.02 4 1 -0.06 0.05 0.33 -0.01 -0.03 -0.13 -0.14 -0.02 -0.21 5 1 0.10 -0.20 -0.16 -0.33 0.11 -0.08 -0.26 0.15 -0.03 6 1 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.06 0.05 -0.33 0.01 -0.03 0.13 -0.14 0.02 -0.21 8 1 0.03 0.02 -0.10 0.03 -0.03 -0.30 0.10 -0.12 -0.27 9 1 0.03 0.02 -0.10 0.03 -0.03 -0.30 -0.09 0.12 0.27 10 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 11 6 0.05 -0.02 -0.16 -0.07 0.01 -0.06 0.00 0.00 -0.02 12 6 0.05 -0.02 -0.16 -0.07 0.01 -0.06 0.00 0.00 0.02 13 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 14 1 0.06 0.05 -0.33 0.01 -0.03 0.13 0.14 -0.02 0.22 15 1 0.10 -0.20 -0.16 -0.33 0.11 -0.08 0.26 -0.14 0.03 16 1 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.05 -0.02 0.16 0.07 0.01 0.06 0.00 0.00 -0.02 18 1 -0.03 0.02 0.10 -0.03 -0.03 0.30 0.10 0.12 -0.27 19 1 -0.06 0.05 0.33 -0.01 -0.03 -0.13 0.14 0.02 0.22 20 1 -0.10 -0.20 0.16 0.33 0.11 0.08 -0.26 -0.15 -0.03 4 5 6 A A A Frequencies -- 217.3442 238.8496 309.3111 Red. masses -- 1.0525 1.1944 1.6044 Frc consts -- 0.0293 0.0401 0.0904 IR Inten -- 0.0370 0.0000 0.0055 Raman Activ -- 0.0000 0.3499 0.0000 Depolar (P) -- 0.7500 0.5250 0.1967 Depolar (U) -- 0.8571 0.6885 0.3287 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.15 0.03 -0.28 -0.21 0.02 -0.06 -0.11 0.01 2 1 -0.10 -0.08 0.27 0.04 0.05 -0.19 0.17 0.21 -0.16 3 6 0.01 0.01 0.01 -0.05 -0.03 0.03 0.11 0.02 0.01 4 1 -0.12 -0.02 -0.22 0.03 0.02 0.28 0.28 0.00 0.21 5 1 0.27 -0.14 0.03 -0.28 0.21 0.02 0.06 -0.11 -0.01 6 1 -0.06 0.00 -0.04 0.02 0.00 0.00 0.00 -0.05 0.00 7 1 -0.12 0.02 -0.22 -0.03 0.02 -0.28 -0.28 0.00 -0.21 8 1 -0.09 0.08 0.26 0.04 -0.05 -0.19 -0.17 0.21 0.16 9 1 -0.10 0.08 0.27 -0.04 0.05 0.19 -0.17 0.21 0.16 10 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.05 0.00 11 6 0.01 -0.01 0.01 -0.05 0.03 0.03 -0.11 0.02 -0.01 12 6 0.01 -0.01 0.01 0.05 -0.03 -0.03 -0.11 0.02 -0.01 13 6 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.05 0.00 14 1 -0.12 0.02 -0.22 0.03 -0.02 0.28 -0.28 0.00 -0.21 15 1 0.28 -0.15 0.03 0.28 -0.21 -0.02 0.06 -0.11 -0.01 16 1 -0.06 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.05 0.00 17 6 0.01 0.01 0.01 0.05 0.03 -0.03 0.11 0.02 0.01 18 1 -0.09 -0.08 0.26 -0.04 -0.05 0.19 0.17 0.21 -0.16 19 1 -0.12 -0.02 -0.22 -0.03 -0.02 -0.28 0.28 0.00 0.21 20 1 0.27 0.14 0.03 0.28 0.21 -0.02 -0.06 -0.11 0.01 7 8 9 A A A Frequencies -- 351.4543 389.0767 410.6260 Red. masses -- 2.0437 1.9389 2.0096 Frc consts -- 0.1487 0.1729 0.1996 IR Inten -- 0.1452 0.0000 0.0653 Raman Activ -- 0.0000 0.4065 0.0000 Depolar (P) -- 0.7500 0.2036 0.7500 Depolar (U) -- 0.8571 0.3383 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.31 -0.09 0.03 -0.04 0.01 -0.05 -0.12 -0.01 2 1 0.02 -0.06 -0.12 0.18 0.25 -0.11 -0.04 -0.35 0.02 3 6 -0.01 0.05 -0.06 0.14 0.05 0.01 -0.04 -0.11 -0.01 4 1 -0.01 -0.03 -0.25 0.31 0.01 0.16 -0.27 -0.01 -0.04 5 1 -0.08 -0.31 -0.09 0.03 0.04 0.01 -0.05 0.12 -0.01 6 1 0.16 0.00 0.20 -0.04 0.00 0.01 0.17 0.00 0.03 7 1 -0.01 0.03 -0.25 -0.31 0.01 -0.16 -0.27 0.01 -0.04 8 1 0.02 0.06 -0.12 0.18 -0.25 -0.11 -0.04 0.35 0.02 9 1 0.02 0.06 -0.12 -0.18 0.25 0.11 -0.04 0.35 0.02 10 6 0.03 0.00 0.18 -0.03 0.00 0.01 0.13 0.00 0.02 11 6 -0.01 -0.05 -0.06 0.13 -0.05 0.01 -0.04 0.11 -0.01 12 6 -0.01 -0.05 -0.06 -0.14 0.05 -0.01 -0.04 0.11 -0.01 13 6 0.03 0.00 0.18 0.03 0.00 -0.01 0.13 0.00 0.02 14 1 -0.01 0.03 -0.25 0.31 -0.01 0.16 -0.27 0.01 -0.04 15 1 -0.08 -0.31 -0.09 -0.03 -0.04 -0.01 -0.05 0.12 -0.01 16 1 0.16 0.00 0.20 0.04 0.00 -0.01 0.17 0.00 0.03 17 6 -0.01 0.05 -0.06 -0.13 -0.05 -0.01 -0.04 -0.11 -0.01 18 1 0.01 -0.06 -0.12 -0.18 -0.25 0.11 -0.04 -0.35 0.02 19 1 -0.01 -0.03 -0.25 -0.31 -0.01 -0.16 -0.27 -0.01 -0.04 20 1 -0.08 0.31 -0.09 -0.03 0.04 -0.01 -0.05 -0.12 -0.01 10 11 12 A A A Frequencies -- 425.3251 499.9929 760.9024 Red. masses -- 2.7987 2.2609 2.1276 Frc consts -- 0.2983 0.3330 0.7258 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 1.7556 3.2736 12.3286 Depolar (P) -- 0.7500 0.0042 0.2300 Depolar (U) -- 0.8571 0.0084 0.3740 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.13 0.02 -0.20 0.30 -0.03 0.15 -0.14 0.03 2 1 0.10 0.06 0.06 0.00 0.16 -0.14 -0.15 0.28 0.18 3 6 0.13 -0.12 0.01 -0.06 0.12 0.00 -0.06 0.08 -0.01 4 1 0.27 -0.18 0.02 0.08 0.01 -0.09 -0.02 0.12 0.14 5 1 -0.22 -0.13 -0.02 -0.20 -0.30 -0.03 0.15 0.14 0.03 6 1 0.00 0.20 0.00 0.22 0.00 -0.10 -0.09 0.00 0.13 7 1 0.27 0.18 0.02 -0.08 0.01 0.09 0.02 0.12 -0.14 8 1 -0.10 0.06 -0.06 0.00 -0.16 -0.14 -0.15 -0.28 0.18 9 1 0.10 -0.06 0.06 0.00 0.16 0.14 0.15 0.28 -0.18 10 6 0.00 0.14 0.00 0.09 0.00 -0.12 0.06 0.00 0.16 11 6 -0.13 -0.12 -0.01 -0.06 -0.12 0.00 -0.06 -0.08 -0.01 12 6 0.13 0.12 0.01 0.06 0.12 0.00 0.06 0.08 0.01 13 6 0.00 -0.14 0.00 -0.09 0.00 0.12 -0.06 0.00 -0.16 14 1 -0.27 -0.18 -0.01 0.08 -0.01 -0.09 -0.02 -0.12 0.14 15 1 0.22 0.13 0.02 0.20 0.30 0.03 -0.15 -0.14 -0.03 16 1 0.00 -0.20 0.00 -0.22 0.00 0.10 0.09 0.00 -0.13 17 6 -0.13 0.12 -0.01 0.06 -0.12 0.00 0.06 -0.08 0.01 18 1 -0.10 -0.06 -0.06 0.00 -0.16 0.14 0.15 -0.28 -0.18 19 1 -0.27 0.18 -0.01 -0.08 -0.01 0.09 0.02 -0.12 -0.14 20 1 -0.22 0.13 -0.02 0.20 -0.30 0.03 -0.15 0.14 -0.03 13 14 15 A A A Frequencies -- 876.4026 934.7568 941.8006 Red. masses -- 2.5284 1.1584 1.1754 Frc consts -- 1.1442 0.5964 0.6142 IR Inten -- 1.9567 0.0000 2.0279 Raman Activ -- 0.0000 1.0978 0.0002 Depolar (P) -- 0.7500 0.7500 0.6409 Depolar (U) -- 0.8571 0.8571 0.7811 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.01 -0.03 0.10 -0.29 -0.01 0.14 -0.31 -0.01 2 1 0.05 0.01 -0.05 -0.03 -0.09 0.10 -0.05 -0.05 0.12 3 6 0.04 -0.15 -0.02 0.03 0.02 -0.05 0.02 0.01 -0.05 4 1 0.27 -0.31 -0.14 -0.18 0.20 0.16 -0.14 0.18 0.17 5 1 0.07 -0.01 -0.03 -0.10 -0.29 0.01 -0.14 -0.31 0.01 6 1 -0.16 0.00 0.06 0.00 0.25 0.00 0.00 -0.26 0.00 7 1 0.27 0.31 -0.14 -0.18 -0.20 0.16 0.14 0.18 -0.17 8 1 0.05 -0.01 -0.05 0.03 -0.09 -0.10 0.05 -0.05 -0.12 9 1 0.05 -0.01 -0.05 -0.03 0.09 0.10 0.05 -0.05 -0.12 10 6 -0.13 0.00 0.06 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.04 0.15 -0.02 -0.03 0.02 0.05 -0.02 0.01 0.05 12 6 0.04 0.15 -0.02 0.03 -0.02 -0.05 -0.02 0.01 0.05 13 6 -0.13 0.00 0.06 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.27 0.31 -0.14 0.18 0.20 -0.16 0.14 0.18 -0.17 15 1 0.07 -0.01 -0.03 0.10 0.29 -0.01 -0.14 -0.31 0.01 16 1 -0.16 0.00 0.06 0.00 -0.25 0.00 0.00 -0.26 0.00 17 6 0.04 -0.15 -0.02 -0.03 -0.02 0.05 0.02 0.01 -0.05 18 1 0.05 0.01 -0.05 0.03 0.09 -0.10 -0.05 -0.05 0.12 19 1 0.27 -0.31 -0.14 0.18 -0.20 -0.16 -0.14 0.18 0.17 20 1 0.07 0.01 -0.03 -0.10 0.29 0.01 0.14 -0.31 -0.01 16 17 18 A A A Frequencies -- 954.2074 969.0184 983.3343 Red. masses -- 1.9816 1.5177 1.4099 Frc consts -- 1.0631 0.8396 0.8032 IR Inten -- 0.0000 0.0000 0.2665 Raman Activ -- 16.4936 9.5122 0.0000 Depolar (P) -- 0.6615 0.7500 0.6404 Depolar (U) -- 0.7962 0.8571 0.7808 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.01 -0.02 -0.13 0.04 -0.02 0.13 -0.01 0.01 2 1 -0.04 0.20 0.02 0.16 -0.34 -0.14 -0.15 0.36 0.12 3 6 -0.01 -0.10 -0.02 0.08 -0.04 0.01 -0.08 0.02 -0.01 4 1 0.27 -0.27 -0.08 -0.13 0.04 -0.07 0.16 -0.08 0.05 5 1 0.12 0.01 -0.02 0.13 0.04 0.02 -0.13 -0.01 -0.01 6 1 0.22 0.00 0.01 0.00 -0.25 0.00 0.00 -0.21 0.00 7 1 -0.27 -0.27 0.08 -0.13 -0.04 -0.07 -0.16 -0.08 -0.05 8 1 -0.04 -0.20 0.02 -0.16 -0.34 0.14 0.15 0.36 -0.12 9 1 0.04 0.20 -0.02 0.16 0.34 -0.14 0.15 0.36 -0.12 10 6 0.15 0.00 0.01 0.00 -0.08 0.00 0.00 -0.07 0.00 11 6 -0.01 0.10 -0.02 -0.08 -0.04 -0.01 0.08 0.02 0.01 12 6 0.01 -0.10 0.02 0.08 0.04 0.01 0.08 0.02 0.01 13 6 -0.15 0.00 -0.01 0.00 0.08 0.00 0.00 -0.07 0.00 14 1 0.27 0.26 -0.08 0.13 0.04 0.07 -0.16 -0.08 -0.05 15 1 -0.11 -0.01 0.02 -0.13 -0.04 -0.02 -0.13 -0.01 -0.01 16 1 -0.22 0.00 -0.01 0.00 0.25 0.00 0.00 -0.21 0.00 17 6 0.01 0.10 0.02 -0.08 0.04 -0.01 -0.08 0.02 -0.01 18 1 0.04 -0.20 -0.02 -0.16 0.34 0.14 -0.15 0.36 0.12 19 1 -0.27 0.26 0.08 0.13 -0.04 0.07 0.16 -0.08 0.05 20 1 -0.12 0.01 0.02 0.13 -0.04 0.02 0.13 -0.01 0.01 19 20 21 A A A Frequencies -- 1018.1713 1089.3041 1183.3913 Red. masses -- 1.1830 2.4006 2.0273 Frc consts -- 0.7226 1.6783 1.6727 IR Inten -- 5.8801 2.1273 0.0001 Raman Activ -- 0.0000 0.0000 7.2639 Depolar (P) -- 0.7500 0.7196 0.7500 Depolar (U) -- 0.8571 0.8369 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.17 -0.01 0.20 -0.11 -0.03 -0.22 0.16 0.03 2 1 -0.12 0.19 0.15 -0.03 0.15 0.02 0.08 -0.14 -0.06 3 6 -0.03 -0.01 -0.05 0.01 -0.10 -0.05 0.02 0.06 0.06 4 1 0.07 0.00 0.10 0.21 -0.19 -0.03 -0.17 0.12 -0.03 5 1 0.19 0.17 -0.01 -0.20 -0.11 0.03 0.22 0.16 -0.03 6 1 0.42 0.00 0.10 0.00 0.34 0.00 0.00 0.41 0.00 7 1 0.07 0.00 0.10 -0.21 -0.19 0.03 -0.17 -0.12 -0.03 8 1 -0.12 -0.19 0.15 0.03 0.15 -0.02 -0.08 -0.14 0.06 9 1 -0.12 -0.19 0.15 0.03 0.15 -0.02 0.08 0.14 -0.06 10 6 0.00 0.00 0.04 0.00 0.20 0.00 0.00 0.18 0.00 11 6 -0.03 0.01 -0.05 -0.01 -0.10 0.05 -0.02 0.06 -0.06 12 6 -0.03 0.01 -0.05 -0.01 -0.10 0.05 0.02 -0.06 0.06 13 6 0.00 0.00 0.04 0.00 0.20 0.00 0.00 -0.18 0.00 14 1 0.07 0.00 0.10 -0.21 -0.19 0.03 0.17 0.12 0.03 15 1 0.19 0.17 -0.01 -0.20 -0.11 0.03 -0.22 -0.16 0.03 16 1 0.42 0.00 0.10 0.00 0.34 0.00 0.00 -0.41 0.00 17 6 -0.03 -0.01 -0.05 0.01 -0.10 -0.05 -0.02 -0.06 -0.06 18 1 -0.12 0.19 0.15 -0.03 0.15 0.02 -0.08 0.14 0.06 19 1 0.07 0.00 0.10 0.21 -0.19 -0.03 0.17 -0.12 0.03 20 1 0.19 -0.17 -0.01 0.20 -0.11 -0.03 0.22 -0.16 -0.03 22 23 24 A A A Frequencies -- 1190.5075 1207.9848 1223.9405 Red. masses -- 1.8680 1.6779 2.0498 Frc consts -- 1.5599 1.4426 1.8092 IR Inten -- 8.2087 0.0000 0.0000 Raman Activ -- 0.0000 6.6398 2.1913 Depolar (P) -- 0.7500 0.6773 0.5993 Depolar (U) -- 0.8571 0.8076 0.7494 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.26 0.03 0.04 -0.26 -0.04 -0.20 0.16 0.02 2 1 -0.05 0.25 -0.05 0.01 -0.17 0.07 0.13 -0.17 -0.14 3 6 -0.08 -0.03 0.05 0.06 0.02 -0.06 0.04 0.00 0.06 4 1 0.19 -0.21 -0.09 -0.15 0.18 0.10 -0.10 0.00 -0.14 5 1 0.00 -0.26 0.03 0.04 0.26 -0.04 -0.21 -0.16 0.02 6 1 0.09 0.00 -0.08 0.36 0.00 -0.03 0.31 0.00 0.20 7 1 0.19 0.21 -0.09 0.15 0.18 -0.10 0.10 0.00 0.14 8 1 -0.05 -0.25 -0.05 0.01 0.17 0.07 0.13 0.17 -0.14 9 1 -0.05 -0.25 -0.05 -0.01 -0.17 -0.07 -0.13 -0.17 0.14 10 6 0.13 0.00 -0.07 0.11 0.00 -0.06 0.08 0.00 0.17 11 6 -0.08 0.03 0.05 0.06 -0.02 -0.06 0.04 0.00 0.06 12 6 -0.08 0.03 0.05 -0.06 0.02 0.06 -0.04 0.00 -0.06 13 6 0.13 0.00 -0.07 -0.11 0.00 0.06 -0.08 0.00 -0.17 14 1 0.19 0.21 -0.09 -0.15 -0.18 0.10 -0.10 0.00 -0.14 15 1 0.00 -0.26 0.03 -0.04 -0.26 0.04 0.20 0.16 -0.02 16 1 0.09 0.00 -0.08 -0.36 0.00 0.03 -0.31 0.00 -0.20 17 6 -0.08 -0.03 0.05 -0.06 -0.02 0.06 -0.04 0.00 -0.06 18 1 -0.05 0.25 -0.05 -0.01 0.17 -0.07 -0.13 0.17 0.14 19 1 0.19 -0.21 -0.09 0.15 -0.18 -0.10 0.10 0.00 0.14 20 1 0.00 0.26 0.03 -0.04 0.26 0.04 0.21 -0.16 -0.02 25 26 27 A A A Frequencies -- 1327.8719 1358.9639 1372.7315 Red. masses -- 1.3753 1.2819 1.4129 Frc consts -- 1.4288 1.3949 1.5687 IR Inten -- 8.6315 5.7046 0.0000 Raman Activ -- 0.0000 0.0000 12.0873 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.05 0.02 0.01 -0.08 -0.03 0.03 0.04 0.03 2 1 0.08 -0.09 -0.09 -0.06 0.03 0.10 0.05 -0.06 -0.10 3 6 0.02 0.00 0.05 0.00 0.02 -0.04 -0.02 -0.01 0.04 4 1 -0.04 -0.03 -0.11 -0.04 0.08 0.07 0.10 -0.12 -0.07 5 1 -0.10 -0.05 0.02 -0.01 -0.08 0.03 -0.03 0.04 -0.03 6 1 0.62 0.00 0.02 0.00 0.65 0.00 0.00 0.62 0.00 7 1 -0.04 0.03 -0.11 0.04 0.08 -0.07 0.10 0.12 -0.07 8 1 0.08 0.09 -0.09 0.06 0.03 -0.10 -0.05 -0.06 0.10 9 1 0.08 0.09 -0.09 0.06 0.03 -0.10 0.05 0.06 -0.10 10 6 -0.08 0.00 -0.07 0.00 -0.09 0.00 0.00 -0.12 0.00 11 6 0.02 0.00 0.05 0.00 0.02 0.04 0.02 -0.01 -0.04 12 6 0.02 0.00 0.05 0.00 0.02 0.04 -0.02 0.01 0.04 13 6 -0.08 0.00 -0.07 0.00 -0.09 0.00 0.00 0.12 0.00 14 1 -0.04 0.03 -0.11 0.04 0.08 -0.07 -0.10 -0.12 0.07 15 1 -0.10 -0.05 0.02 -0.01 -0.08 0.03 0.03 -0.04 0.03 16 1 0.62 0.00 0.02 0.00 0.65 0.00 0.00 -0.62 0.00 17 6 0.02 0.00 0.05 0.00 0.02 -0.04 0.02 0.01 -0.04 18 1 0.08 -0.09 -0.09 -0.06 0.03 0.10 -0.05 0.06 0.10 19 1 -0.04 -0.03 -0.11 -0.04 0.08 0.07 -0.10 0.12 0.07 20 1 -0.10 0.05 0.02 0.01 -0.08 -0.03 -0.03 -0.04 -0.03 28 29 30 A A A Frequencies -- 1398.4038 1426.6801 1432.9028 Red. masses -- 1.4159 1.2852 1.2275 Frc consts -- 1.6313 1.5412 1.4849 IR Inten -- 0.0000 0.0000 5.3475 Raman Activ -- 17.8363 6.2821 0.0000 Depolar (P) -- 0.7420 0.7500 0.2544 Depolar (U) -- 0.8519 0.8571 0.4057 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.01 0.00 -0.13 0.25 -0.04 0.15 -0.27 0.05 2 1 -0.02 0.05 -0.04 -0.04 0.28 0.10 0.05 -0.23 -0.13 3 6 -0.03 0.00 -0.01 0.03 -0.07 -0.01 -0.04 0.06 0.02 4 1 0.05 -0.01 0.06 -0.21 0.11 0.10 0.20 -0.13 -0.13 5 1 0.13 -0.01 0.00 0.13 0.25 0.04 -0.15 -0.27 -0.05 6 1 0.64 0.00 0.11 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.05 -0.01 -0.06 -0.21 -0.11 0.10 -0.20 -0.13 0.13 8 1 -0.02 -0.05 -0.04 0.04 0.28 -0.10 -0.05 -0.23 0.13 9 1 0.02 0.05 0.04 -0.04 -0.28 0.10 -0.05 -0.23 0.13 10 6 -0.13 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 0.00 11 6 -0.03 0.00 -0.01 -0.03 -0.07 0.01 0.04 0.06 -0.02 12 6 0.03 0.00 0.01 0.03 0.07 -0.01 0.04 0.06 -0.02 13 6 0.13 0.00 -0.01 0.00 0.04 0.00 0.00 -0.02 0.00 14 1 0.05 0.01 0.06 0.21 0.11 -0.10 -0.20 -0.13 0.13 15 1 -0.13 0.01 0.00 -0.13 -0.25 -0.04 -0.15 -0.27 -0.05 16 1 -0.64 0.00 -0.11 0.00 -0.11 0.00 0.00 0.06 0.00 17 6 0.03 0.00 0.01 -0.03 0.07 0.01 -0.04 0.06 0.02 18 1 0.02 -0.05 0.04 0.04 -0.28 -0.10 0.05 -0.23 -0.13 19 1 -0.05 0.01 -0.06 0.21 -0.11 -0.10 0.20 -0.13 -0.13 20 1 -0.13 -0.01 0.00 0.13 -0.25 0.04 0.15 -0.27 0.05 31 32 33 A A A Frequencies -- 1444.9883 1452.7293 1514.0486 Red. masses -- 1.2375 1.2117 1.0508 Frc consts -- 1.5223 1.5066 1.4192 IR Inten -- 9.3231 0.0000 0.9771 Raman Activ -- 0.0000 4.8010 0.0000 Depolar (P) -- 0.7499 0.6199 0.7373 Depolar (U) -- 0.8571 0.7653 0.8488 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.22 0.05 -0.16 0.25 -0.06 -0.30 -0.20 -0.01 2 1 0.04 -0.25 -0.13 -0.06 0.22 0.16 -0.08 0.07 0.21 3 6 -0.04 0.06 0.01 0.03 -0.05 -0.02 0.03 0.01 0.00 4 1 0.22 -0.13 -0.10 -0.18 0.13 0.16 0.02 -0.09 -0.23 5 1 0.18 0.22 0.05 -0.16 -0.25 -0.06 0.30 -0.20 0.01 6 1 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 -0.03 0.00 7 1 0.22 0.13 -0.10 0.18 0.13 -0.16 -0.02 -0.09 0.23 8 1 0.04 0.25 -0.13 -0.06 -0.22 0.16 0.08 0.07 -0.21 9 1 0.04 0.25 -0.13 0.06 0.22 -0.16 0.08 0.07 -0.21 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 6 -0.04 -0.06 0.01 0.03 0.05 -0.02 -0.03 0.01 0.00 12 6 -0.04 -0.06 0.01 -0.03 -0.05 0.02 -0.03 0.01 0.00 13 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.22 0.13 -0.10 -0.18 -0.13 0.15 -0.02 -0.09 0.23 15 1 0.18 0.22 0.05 0.16 0.25 0.06 0.30 -0.20 0.01 16 1 -0.04 0.00 0.00 -0.05 0.00 0.00 0.00 -0.03 0.00 17 6 -0.04 0.06 0.01 -0.03 0.05 0.02 0.03 0.01 0.00 18 1 0.04 -0.25 -0.13 0.06 -0.22 -0.16 -0.08 0.07 0.21 19 1 0.22 -0.13 -0.10 0.18 -0.13 -0.15 0.02 -0.09 -0.23 20 1 0.18 -0.22 0.05 0.16 -0.25 0.06 -0.30 -0.20 -0.01 34 35 36 A A A Frequencies -- 1517.8445 1522.4062 1532.6435 Red. masses -- 1.0437 1.0494 1.0422 Frc consts -- 1.4167 1.4330 1.4424 IR Inten -- 0.0000 0.0000 13.0571 Raman Activ -- 40.1683 13.0479 0.0000 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.16 -0.04 -0.29 -0.20 -0.01 0.27 0.00 0.04 2 1 -0.09 -0.22 0.23 -0.08 0.08 0.21 0.12 0.15 -0.30 3 6 0.00 0.01 -0.03 0.02 0.01 0.00 -0.01 -0.02 0.02 4 1 0.22 -0.02 0.22 0.02 -0.09 -0.24 -0.21 0.08 -0.03 5 1 0.13 0.16 0.04 0.29 -0.20 0.01 0.27 0.00 0.04 6 1 0.00 0.04 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 7 1 0.22 0.02 0.22 0.02 0.09 -0.24 -0.21 -0.08 -0.03 8 1 0.09 -0.22 -0.23 0.08 0.08 -0.21 0.12 -0.15 -0.30 9 1 -0.09 0.22 0.23 -0.08 -0.08 0.21 0.12 -0.15 -0.30 10 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 11 6 0.00 0.01 0.03 -0.02 0.01 0.00 -0.01 0.02 0.02 12 6 0.00 -0.01 -0.03 0.02 -0.01 0.00 -0.01 0.02 0.02 13 6 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 14 1 -0.22 -0.02 -0.22 -0.02 -0.09 0.24 -0.21 -0.08 -0.03 15 1 -0.13 -0.16 -0.04 -0.29 0.20 -0.01 0.27 0.00 0.04 16 1 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 17 6 0.00 -0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.02 0.02 18 1 0.09 0.22 -0.23 0.08 -0.08 -0.21 0.12 0.15 -0.30 19 1 -0.22 0.02 -0.22 -0.02 0.09 0.24 -0.21 0.08 -0.03 20 1 0.13 -0.16 0.04 0.29 0.20 0.01 0.27 0.00 0.04 37 38 39 A A A Frequencies -- 1534.4312 1538.0120 1540.0172 Red. masses -- 1.0682 1.0421 1.0457 Frc consts -- 1.4819 1.4523 1.4612 IR Inten -- 0.0000 4.2203 15.0550 Raman Activ -- 46.7451 0.0001 0.0000 Depolar (P) -- 0.7443 0.5867 0.7500 Depolar (U) -- 0.8534 0.7395 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.17 0.02 0.11 -0.13 0.03 0.15 0.27 -0.01 2 1 0.10 -0.03 -0.26 0.08 0.24 -0.21 0.01 -0.19 -0.04 3 6 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.02 -0.01 -0.02 4 1 -0.10 0.10 0.18 -0.25 0.04 -0.20 0.10 0.06 0.32 5 1 0.30 -0.17 0.02 -0.11 -0.13 -0.03 0.15 -0.27 -0.01 6 1 -0.08 0.00 -0.01 0.00 0.05 0.00 0.06 0.00 -0.01 7 1 0.10 0.10 -0.18 0.25 0.04 0.20 0.10 -0.06 0.32 8 1 0.10 0.03 -0.26 -0.08 0.24 0.21 0.01 0.19 -0.04 9 1 -0.10 -0.03 0.26 -0.08 0.24 0.21 0.01 0.19 -0.04 10 6 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 11 6 -0.02 0.02 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.02 12 6 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.02 13 6 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 14 1 -0.10 -0.10 0.18 0.26 0.04 0.21 0.10 -0.06 0.32 15 1 -0.30 0.17 -0.02 -0.11 -0.13 -0.03 0.15 -0.27 -0.01 16 1 0.08 0.00 0.01 0.00 0.05 0.00 0.06 0.00 -0.01 17 6 0.02 0.02 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.02 18 1 -0.10 0.03 0.26 0.08 0.24 -0.21 0.01 -0.19 -0.04 19 1 0.10 -0.10 -0.18 -0.26 0.04 -0.21 0.10 0.06 0.32 20 1 -0.30 -0.17 -0.02 0.11 -0.13 0.03 0.15 0.27 -0.01 40 41 42 A A A Frequencies -- 1556.0458 2989.8281 3003.7255 Red. masses -- 1.0482 1.0804 1.0851 Frc consts -- 1.4953 5.6901 5.7680 IR Inten -- 0.0001 0.0000 39.4538 Raman Activ -- 10.2791 136.8216 0.0000 Depolar (P) -- 0.7167 0.3632 0.7496 Depolar (U) -- 0.8350 0.5328 0.8569 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.17 -0.03 0.00 0.00 0.03 0.01 -0.01 -0.11 2 1 -0.06 -0.27 0.14 0.03 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.25 -0.02 0.25 -0.01 -0.02 0.01 0.01 0.01 0.00 5 1 -0.03 -0.17 -0.03 0.00 0.00 0.03 0.01 0.01 -0.11 6 1 -0.02 0.00 0.02 -0.09 0.00 0.70 -0.08 0.00 0.68 7 1 -0.25 -0.02 -0.25 0.01 -0.02 -0.01 0.01 -0.01 0.00 8 1 -0.06 0.27 0.14 0.03 0.00 0.01 0.00 0.00 0.00 9 1 0.06 -0.27 -0.14 -0.03 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.02 0.01 0.00 -0.06 0.01 0.00 -0.06 11 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 0.00 -0.02 -0.01 0.00 0.06 0.01 0.00 -0.06 14 1 0.25 0.02 0.24 -0.01 0.02 0.01 0.01 -0.01 0.00 15 1 0.03 0.17 0.03 0.00 0.00 -0.03 0.01 0.01 -0.11 16 1 0.02 0.00 -0.02 0.09 0.00 -0.70 -0.08 0.00 0.68 17 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.06 0.27 -0.14 -0.03 0.00 -0.01 0.00 0.00 0.00 19 1 -0.25 0.02 -0.24 0.01 0.02 -0.01 0.01 0.01 0.00 20 1 0.03 -0.17 0.03 0.00 0.00 -0.03 0.01 -0.01 -0.11 43 44 45 A A A Frequencies -- 3036.8563 3038.0845 3041.7912 Red. masses -- 1.0379 1.0397 1.0383 Frc consts -- 5.6394 5.6540 5.6603 IR Inten -- 0.0000 42.2121 68.5670 Raman Activ -- 0.3978 0.0000 0.0000 Depolar (P) -- 0.7500 0.1326 0.1451 Depolar (U) -- 0.8571 0.2341 0.2534 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 -0.36 0.03 -0.02 -0.38 -0.03 0.02 0.34 2 1 0.24 0.02 0.11 0.24 0.02 0.11 -0.24 -0.02 -0.11 3 6 -0.01 0.02 0.02 -0.02 0.01 0.02 0.01 -0.02 -0.01 4 1 -0.10 -0.18 0.08 -0.09 -0.15 0.07 0.10 0.19 -0.08 5 1 -0.03 -0.02 0.36 -0.03 -0.02 0.38 -0.03 -0.02 0.35 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 7 1 -0.10 0.18 0.08 0.09 -0.15 -0.07 0.10 -0.19 -0.08 8 1 -0.24 0.02 -0.11 -0.24 0.02 -0.11 -0.24 0.02 -0.11 9 1 0.24 -0.02 0.11 -0.24 0.02 -0.11 -0.24 0.02 -0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.01 0.02 -0.02 0.02 0.01 -0.02 0.01 0.02 -0.01 12 6 -0.01 -0.02 0.02 0.02 0.01 -0.02 0.01 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.10 -0.18 -0.08 0.09 -0.15 -0.07 0.10 -0.19 -0.08 15 1 0.03 0.02 -0.36 -0.03 -0.02 0.38 -0.03 -0.02 0.34 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 17 6 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.01 -0.02 -0.01 18 1 -0.24 -0.02 -0.11 0.24 0.02 0.11 -0.24 -0.02 -0.11 19 1 0.10 0.18 -0.08 -0.09 -0.15 0.07 0.10 0.19 -0.08 20 1 -0.03 0.02 0.36 0.03 -0.02 -0.38 -0.03 0.02 0.35 46 47 48 A A A Frequencies -- 3044.5830 3097.0732 3097.1722 Red. masses -- 1.0407 1.1003 1.1005 Frc consts -- 5.6838 6.2183 6.2196 IR Inten -- 0.0000 1.1412 0.0000 Raman Activ -- 358.4401 0.0001 14.6817 Depolar (P) -- 0.0144 0.7368 0.7500 Depolar (U) -- 0.0284 0.8485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 0.38 0.03 -0.02 -0.30 0.03 -0.02 -0.31 2 1 -0.23 -0.02 -0.11 -0.36 -0.02 -0.15 -0.35 -0.02 -0.15 3 6 0.02 -0.01 -0.02 0.02 0.00 0.04 0.02 0.00 0.04 4 1 0.09 0.16 -0.07 0.04 0.05 -0.01 0.03 0.05 -0.01 5 1 -0.03 -0.03 0.38 -0.03 -0.02 0.30 -0.03 -0.02 0.31 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.16 0.07 -0.04 0.05 0.01 0.03 -0.05 -0.01 8 1 -0.23 0.02 -0.11 0.36 -0.02 0.15 0.36 -0.02 0.15 9 1 0.23 -0.02 0.11 0.36 -0.02 0.15 -0.36 0.02 -0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.04 12 6 -0.02 -0.01 0.02 -0.02 0.00 -0.04 0.02 0.00 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.16 -0.07 -0.04 0.05 0.01 -0.03 0.05 0.01 15 1 0.03 0.03 -0.38 -0.03 -0.02 0.30 0.03 0.02 -0.31 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 0.02 0.02 0.00 0.04 -0.02 0.00 -0.04 18 1 0.23 0.02 0.11 -0.36 -0.02 -0.15 0.36 0.02 0.15 19 1 -0.09 -0.16 0.07 0.04 0.05 -0.01 -0.03 -0.05 0.01 20 1 0.03 -0.03 -0.38 0.03 -0.02 -0.30 -0.03 0.02 0.31 49 50 51 A A A Frequencies -- 3103.6058 3104.9582 3115.7444 Red. masses -- 1.0994 1.0993 1.1019 Frc consts -- 6.2391 6.2442 6.3023 IR Inten -- 0.0000 153.5792 0.0015 Raman Activ -- 252.0129 0.0000 70.6482 Depolar (P) -- 0.5569 0.7428 0.7500 Depolar (U) -- 0.7154 0.8524 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.29 0.04 -0.02 -0.32 -0.01 0.01 0.13 2 1 0.36 0.02 0.15 -0.33 -0.02 -0.14 -0.16 0.00 -0.08 3 6 -0.02 0.00 -0.04 0.02 0.00 0.04 0.03 0.03 -0.02 4 1 -0.04 -0.06 0.02 0.05 0.08 -0.02 -0.20 -0.37 0.15 5 1 -0.03 -0.02 0.29 0.04 0.02 -0.32 0.01 0.01 -0.13 6 1 0.01 0.00 -0.07 0.01 0.00 -0.11 0.00 0.00 0.00 7 1 0.04 -0.06 -0.02 0.05 -0.08 -0.02 -0.20 0.37 0.15 8 1 0.36 -0.02 0.15 -0.33 0.02 -0.14 0.16 0.00 0.08 9 1 -0.36 0.02 -0.15 -0.33 0.02 -0.14 -0.16 0.00 -0.08 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 0.00 -0.04 0.02 0.00 0.04 -0.03 0.03 0.02 12 6 0.02 0.00 0.04 0.02 0.00 0.04 0.03 -0.03 -0.02 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.04 0.06 0.02 0.05 -0.08 -0.02 0.19 -0.37 -0.15 15 1 0.03 0.02 -0.29 0.04 0.02 -0.32 -0.01 -0.01 0.13 16 1 -0.01 0.00 0.07 0.01 0.00 -0.11 0.00 0.00 0.00 17 6 0.02 0.00 0.04 0.02 0.00 0.04 -0.03 -0.03 0.02 18 1 -0.36 -0.02 -0.15 -0.33 -0.02 -0.14 0.16 0.00 0.08 19 1 0.04 0.06 -0.02 0.05 0.08 -0.02 0.19 0.37 -0.15 20 1 0.03 -0.02 -0.29 0.04 -0.02 -0.32 0.01 -0.01 -0.13 52 53 54 A A A Frequencies -- 3118.8113 3130.2329 3130.5175 Red. masses -- 1.1012 1.0984 1.0983 Frc consts -- 6.3109 6.3411 6.3417 IR Inten -- 85.0373 66.6750 0.0008 Raman Activ -- 0.0007 0.0011 146.9928 Depolar (P) -- 0.7500 0.6005 0.6185 Depolar (U) -- 0.8571 0.7504 0.7643 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.11 0.00 -0.01 -0.11 0.00 -0.01 -0.11 2 1 -0.19 0.00 -0.09 0.14 0.00 0.07 0.15 0.00 0.07 3 6 0.03 0.03 -0.01 -0.03 -0.03 0.02 -0.03 -0.03 0.02 4 1 -0.19 -0.36 0.14 0.20 0.38 -0.15 0.20 0.38 -0.15 5 1 0.00 -0.01 0.11 0.00 -0.01 0.11 0.00 0.01 -0.11 6 1 -0.01 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.03 7 1 -0.19 0.36 0.14 -0.20 0.38 0.15 -0.20 0.38 0.15 8 1 -0.20 0.00 -0.09 -0.14 0.00 -0.07 0.15 0.00 0.07 9 1 -0.19 0.00 -0.09 -0.14 0.00 -0.07 -0.15 0.00 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 -0.01 0.03 -0.03 -0.02 -0.03 0.03 0.02 12 6 0.03 -0.03 -0.01 0.03 -0.03 -0.02 0.03 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 0.36 0.15 -0.20 0.38 0.15 0.20 -0.38 -0.15 15 1 0.00 -0.01 0.11 0.00 -0.01 0.11 0.00 -0.01 0.11 16 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 0.03 0.03 -0.01 -0.03 -0.03 0.02 0.03 0.03 -0.02 18 1 -0.19 0.00 -0.09 0.14 0.00 0.07 -0.15 0.00 -0.07 19 1 -0.19 -0.36 0.15 0.20 0.38 -0.15 -0.20 -0.38 0.15 20 1 0.00 0.01 0.11 0.00 -0.01 -0.11 0.00 0.01 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 430.59918 631.64044 970.75411 X 0.99999 0.00000 -0.00483 Y 0.00000 1.00000 0.00000 Z 0.00483 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20115 0.13713 0.08922 Rotational constants (GHZ): 4.19123 2.85723 1.85911 Zero-point vibrational energy 497401.7 (Joules/Mol) 118.88185 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.99 289.28 290.08 312.71 343.65 (Kelvin) 445.03 505.66 559.79 590.80 611.95 719.38 1094.77 1260.95 1344.90 1355.04 1372.89 1394.20 1414.80 1464.92 1567.26 1702.63 1712.87 1738.02 1760.98 1910.51 1955.24 1975.05 2011.99 2052.67 2061.63 2079.01 2090.15 2178.38 2183.84 2190.40 2205.13 2207.70 2212.85 2215.74 2238.80 4301.69 4321.69 4369.35 4371.12 4376.45 4380.47 4455.99 4456.13 4465.39 4467.34 4482.86 4487.27 4503.70 4504.11 Zero-point correction= 0.189450 (Hartree/Particle) Thermal correction to Energy= 0.197743 Thermal correction to Enthalpy= 0.198687 Thermal correction to Gibbs Free Energy= 0.157627 Sum of electronic and zero-point Energies= -236.893030 Sum of electronic and thermal Energies= -236.884738 Sum of electronic and thermal Enthalpies= -236.883793 Sum of electronic and thermal Free Energies= -236.924854 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.086 30.282 86.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 27.070 Vibrational 122.308 24.320 20.076 Vibration 1 0.596 1.975 4.559 Vibration 2 0.638 1.838 2.123 Vibration 3 0.639 1.838 2.118 Vibration 4 0.646 1.815 1.981 Vibration 5 0.657 1.781 1.811 Vibration 6 0.699 1.656 1.366 Vibration 7 0.728 1.572 1.160 Vibration 8 0.757 1.494 1.004 Vibration 9 0.775 1.447 0.924 Vibration 10 0.787 1.415 0.874 Vibration 11 0.855 1.250 0.658 Q Log10(Q) Ln(Q) Total Bot 0.313924D-72 -72.503175 -166.944730 Total V=0 0.434235D+15 14.637725 33.704606 Vib (Bot) 0.543401D-85 -85.264880 -196.329641 Vib (Bot) 1 0.362500D+01 0.559308 1.287854 Vib (Bot) 2 0.991330D+00 -0.003782 -0.008708 Vib (Bot) 3 0.988389D+00 -0.005072 -0.011679 Vib (Bot) 4 0.911102D+00 -0.040433 -0.093100 Vib (Bot) 5 0.821368D+00 -0.085462 -0.196784 Vib (Bot) 6 0.611580D+00 -0.213547 -0.491710 Vib (Bot) 7 0.524464D+00 -0.280284 -0.645378 Vib (Bot) 8 0.461733D+00 -0.335609 -0.772768 Vib (Bot) 9 0.430658D+00 -0.365868 -0.842441 Vib (Bot) 10 0.411150D+00 -0.386000 -0.888797 Vib (Bot) 11 0.328713D+00 -0.483183 -1.112570 Vib (V=0) 0.751657D+02 1.876020 4.319695 Vib (V=0) 1 0.415932D+01 0.619022 1.425351 Vib (V=0) 2 0.161029D+01 0.206903 0.476412 Vib (V=0) 3 0.160766D+01 0.206194 0.474780 Vib (V=0) 4 0.153928D+01 0.187318 0.431316 Vib (V=0) 5 0.146158D+01 0.164824 0.379521 Vib (V=0) 6 0.128996D+01 0.110575 0.254608 Vib (V=0) 7 0.122461D+01 0.087999 0.202624 Vib (V=0) 8 0.118059D+01 0.072098 0.166011 Vib (V=0) 9 0.115990D+01 0.064420 0.148333 Vib (V=0) 10 0.114734D+01 0.059691 0.137443 Vib (V=0) 11 0.109837D+01 0.040751 0.093831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314074D+08 7.497032 17.262554 Rotational 0.183938D+06 5.264673 12.122357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004870 0.000000803 0.000000210 2 1 -0.000004885 -0.000003697 0.000003337 3 6 0.000007814 -0.000018475 -0.000009849 4 1 0.000004813 -0.000009718 0.000007935 5 1 -0.000003286 0.000002139 -0.000001870 6 1 -0.000004769 0.000006333 0.000001398 7 1 -0.000003648 0.000010583 0.000007493 8 1 -0.000004016 -0.000000839 -0.000000196 9 1 0.000005170 0.000003898 0.000002583 10 6 0.000015511 -0.000019609 -0.000004744 11 6 -0.000002483 -0.000004585 0.000003259 12 6 -0.000009401 0.000016952 -0.000010313 13 6 -0.000015945 0.000019216 -0.000003195 14 1 -0.000005614 0.000004936 0.000001502 15 1 0.000004914 -0.000000634 -0.000000254 16 1 0.000004929 -0.000006245 0.000001276 17 6 0.000003175 0.000005372 0.000002531 18 1 0.000004020 0.000000896 -0.000000550 19 1 0.000005526 -0.000004861 0.000001414 20 1 0.000003046 -0.000002464 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019609 RMS 0.000007269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040918 RMS 0.000010120 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 --- 0.00118 0.00190 0.00254 0.00306 0.00325 Eigenvalues --- 0.03395 0.03554 0.04179 0.04329 0.04384 Eigenvalues --- 0.04654 0.04759 0.04788 0.04793 0.04838 Eigenvalues --- 0.04850 0.04904 0.05165 0.05191 0.12171 Eigenvalues --- 0.12199 0.12375 0.12422 0.12765 0.12787 Eigenvalues --- 0.14186 0.14288 0.14886 0.14948 0.15337 Eigenvalues --- 0.15578 0.17993 0.18542 0.19511 0.22478 Eigenvalues --- 0.27753 0.28159 0.28679 0.29419 0.30449 Eigenvalues --- 0.32149 0.32789 0.33247 0.33261 0.33438 Eigenvalues --- 0.33459 0.33592 0.33824 0.33849 0.34260 Eigenvalues --- 0.34561 0.34624 0.35005 0.351071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 74.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050143 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 R2 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R3 2.06774 -0.00001 0.00000 -0.00001 -0.00001 2.06773 R4 2.90722 0.00002 0.00000 0.00005 0.00005 2.90727 R5 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 R6 2.08305 0.00000 0.00000 0.00000 0.00000 2.08306 R7 2.06774 -0.00001 0.00000 -0.00001 -0.00001 2.06773 R8 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R9 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R10 2.90722 0.00001 0.00000 0.00005 0.00005 2.90727 R11 2.93623 0.00000 0.00000 -0.00005 -0.00005 2.93617 R12 2.90724 0.00000 0.00000 0.00003 0.00003 2.90727 R13 2.90725 0.00000 0.00000 0.00002 0.00002 2.90727 R14 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R15 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 R16 2.08305 0.00000 0.00000 0.00000 0.00000 2.08306 R17 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R18 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R19 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A1 1.87527 0.00000 0.00000 0.00001 0.00001 1.87528 A2 1.88143 0.00000 0.00000 0.00002 0.00002 1.88144 A3 1.93530 0.00000 0.00000 -0.00001 -0.00001 1.93529 A4 1.87420 0.00000 0.00000 0.00000 0.00000 1.87420 A5 1.93085 0.00000 0.00000 -0.00003 -0.00003 1.93082 A6 1.96329 0.00001 0.00000 0.00001 0.00001 1.96330 A7 1.88042 -0.00001 0.00000 0.00000 0.00000 1.88042 A8 1.86953 0.00000 0.00000 0.00005 0.00005 1.86958 A9 1.88048 0.00001 0.00000 -0.00006 -0.00006 1.88042 A10 1.96094 0.00004 0.00000 0.00011 0.00011 1.96106 A11 1.90754 -0.00001 0.00000 -0.00006 -0.00006 1.90748 A12 1.96110 -0.00003 0.00000 -0.00005 -0.00005 1.96106 A13 1.87526 0.00000 0.00000 0.00002 0.00002 1.87528 A14 1.93530 0.00000 0.00000 -0.00001 -0.00001 1.93529 A15 1.88144 0.00000 0.00000 0.00001 0.00001 1.88144 A16 1.93083 0.00000 0.00000 -0.00001 -0.00001 1.93082 A17 1.87418 0.00000 0.00000 0.00003 0.00003 1.87420 A18 1.96333 -0.00001 0.00000 -0.00003 -0.00003 1.96330 A19 1.87420 0.00000 0.00000 0.00000 0.00000 1.87420 A20 1.96328 0.00001 0.00000 0.00001 0.00001 1.96330 A21 1.88143 0.00000 0.00000 0.00002 0.00002 1.88144 A22 1.93085 0.00000 0.00000 -0.00003 -0.00003 1.93082 A23 1.87527 0.00000 0.00000 0.00001 0.00001 1.87528 A24 1.93530 0.00000 0.00000 -0.00001 -0.00001 1.93529 A25 1.96094 0.00004 0.00000 0.00011 0.00011 1.96106 A26 1.90753 -0.00001 0.00000 -0.00006 -0.00006 1.90748 A27 1.88042 -0.00001 0.00000 0.00000 0.00000 1.88042 A28 1.96110 -0.00003 0.00000 -0.00004 -0.00004 1.96106 A29 1.86953 0.00000 0.00000 0.00005 0.00005 1.86958 A30 1.88048 0.00001 0.00000 -0.00006 -0.00006 1.88042 A31 1.93083 0.00000 0.00000 -0.00001 -0.00001 1.93082 A32 1.96333 -0.00001 0.00000 -0.00003 -0.00003 1.96330 A33 1.93530 0.00000 0.00000 -0.00001 -0.00001 1.93529 A34 1.87418 0.00000 0.00000 0.00002 0.00002 1.87420 A35 1.87526 0.00000 0.00000 0.00002 0.00002 1.87528 A36 1.88144 0.00000 0.00000 0.00001 0.00001 1.88144 D1 -1.02283 0.00001 0.00000 0.00029 0.00029 -1.02254 D2 1.16648 -0.00001 0.00000 0.00026 0.00026 1.16674 D3 -3.07802 -0.00001 0.00000 0.00016 0.00016 -3.07785 D4 -3.10170 0.00001 0.00000 0.00030 0.00030 -3.10140 D5 -0.91240 0.00000 0.00000 0.00028 0.00028 -0.91212 D6 1.12629 0.00000 0.00000 0.00018 0.00018 1.12647 D7 1.08552 0.00002 0.00000 0.00031 0.00031 1.08582 D8 -3.00836 0.00000 0.00000 0.00029 0.00029 -3.00808 D9 -0.96967 0.00000 0.00000 0.00019 0.00019 -0.96949 D10 -0.96963 0.00000 0.00000 0.00014 0.00014 -0.96949 D11 1.12634 0.00000 0.00000 0.00013 0.00013 1.12647 D12 -3.07797 -0.00001 0.00000 0.00012 0.00012 -3.07785 D13 1.08556 0.00002 0.00000 0.00027 0.00027 1.08582 D14 -3.10166 0.00001 0.00000 0.00026 0.00026 -3.10140 D15 -1.02278 0.00001 0.00000 0.00024 0.00024 -1.02254 D16 -3.00832 0.00000 0.00000 0.00024 0.00024 -3.00808 D17 -0.91235 0.00000 0.00000 0.00023 0.00023 -0.91212 D18 1.16653 -0.00001 0.00000 0.00022 0.00022 1.16674 D19 1.08055 0.00000 0.00000 -0.00069 -0.00069 1.07986 D20 -1.07921 0.00000 0.00000 -0.00066 -0.00066 -1.07986 D21 -3.14100 0.00001 0.00000 -0.00059 -0.00059 3.14159 D22 -0.98109 -0.00002 0.00000 -0.00078 -0.00078 -0.98187 D23 -3.14084 -0.00001 0.00000 -0.00075 -0.00075 3.14159 D24 1.08055 0.00000 0.00000 -0.00069 -0.00069 1.07986 D25 -3.14084 -0.00001 0.00000 -0.00075 -0.00075 3.14159 D26 0.98259 -0.00001 0.00000 -0.00072 -0.00072 0.98187 D27 -1.07920 0.00000 0.00000 -0.00066 -0.00066 -1.07986 D28 -1.12660 0.00000 0.00000 0.00013 0.00013 -1.12647 D29 0.96935 0.00000 0.00000 0.00014 0.00014 0.96949 D30 3.07774 0.00000 0.00000 0.00012 0.00012 3.07785 D31 0.91205 -0.00001 0.00000 0.00007 0.00007 0.91212 D32 3.00801 -0.00001 0.00000 0.00007 0.00007 3.00808 D33 -1.16680 -0.00001 0.00000 0.00005 0.00005 -1.16675 D34 3.10127 0.00001 0.00000 0.00013 0.00013 3.10140 D35 -1.08596 0.00001 0.00000 0.00014 0.00014 -1.08583 D36 1.02242 0.00001 0.00000 0.00012 0.00012 1.02254 D37 -1.16684 -0.00001 0.00000 0.00010 0.00010 -1.16675 D38 1.02238 0.00001 0.00000 0.00016 0.00016 1.02254 D39 3.07769 0.00000 0.00000 0.00016 0.00016 3.07785 D40 0.91201 -0.00001 0.00000 0.00011 0.00011 0.91212 D41 3.10123 0.00001 0.00000 0.00017 0.00017 3.10140 D42 -1.12664 0.00000 0.00000 0.00017 0.00017 -1.12647 D43 3.00796 -0.00001 0.00000 0.00011 0.00011 3.00808 D44 -1.08601 0.00001 0.00000 0.00018 0.00018 -1.08583 D45 0.96931 0.00000 0.00000 0.00018 0.00018 0.96949 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-3.274904D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0984 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0942 -DE/DX = 0.0 ! ! R4 R(3,13) 1.5384 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0984 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R7 R(7,12) 1.0942 -DE/DX = 0.0 ! ! R8 R(8,11) 1.0964 -DE/DX = 0.0 ! ! R9 R(9,12) 1.0964 -DE/DX = 0.0 ! ! R10 R(10,12) 1.5384 -DE/DX = 0.0 ! ! R11 R(10,13) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,17) 1.5384 -DE/DX = 0.0 ! ! R13 R(11,13) 1.5384 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0984 -DE/DX = 0.0 ! ! R16 R(13,16) 1.1023 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0964 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0942 -DE/DX = 0.0 ! ! R19 R(17,20) 1.0984 -DE/DX = 0.0 ! ! A1 A(1,3,2) 107.4451 -DE/DX = 0.0 ! ! A2 A(1,3,4) 107.7979 -DE/DX = 0.0 ! ! A3 A(1,3,13) 110.8846 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.3839 -DE/DX = 0.0 ! ! A5 A(2,3,13) 110.6295 -DE/DX = 0.0 ! ! A6 A(4,3,13) 112.488 -DE/DX = 0.0 ! ! A7 A(6,10,12) 107.7404 -DE/DX = 0.0 ! ! A8 A(6,10,13) 107.1163 -DE/DX = 0.0 ! ! A9 A(6,10,17) 107.7435 -DE/DX = 0.0 ! ! A10 A(12,10,13) 112.3536 -DE/DX = 0.0 ! ! A11 A(12,10,17) 109.2937 -DE/DX = 0.0 ! ! A12 A(13,10,17) 112.363 -DE/DX = 0.0 ! ! A13 A(5,11,8) 107.4445 -DE/DX = 0.0 ! ! A14 A(5,11,13) 110.8846 -DE/DX = 0.0 ! ! A15 A(5,11,14) 107.7985 -DE/DX = 0.0 ! ! A16 A(8,11,13) 110.6286 -DE/DX = 0.0 ! ! A17 A(8,11,14) 107.3825 -DE/DX = 0.0 ! ! A18 A(13,11,14) 112.4903 -DE/DX = 0.0 ! ! A19 A(7,12,9) 107.3838 -DE/DX = 0.0 ! ! A20 A(7,12,10) 112.4879 -DE/DX = 0.0 ! ! A21 A(7,12,15) 107.7979 -DE/DX = 0.0 ! ! A22 A(9,12,10) 110.6297 -DE/DX = 0.0 ! ! A23 A(9,12,15) 107.4452 -DE/DX = 0.0 ! ! A24 A(10,12,15) 110.8846 -DE/DX = 0.0 ! ! A25 A(3,13,10) 112.3538 -DE/DX = 0.0 ! ! A26 A(3,13,11) 109.2937 -DE/DX = 0.0 ! ! A27 A(3,13,16) 107.7404 -DE/DX = 0.0 ! ! A28 A(10,13,11) 112.3628 -DE/DX = 0.0 ! ! A29 A(10,13,16) 107.1162 -DE/DX = 0.0 ! ! A30 A(11,13,16) 107.7435 -DE/DX = 0.0 ! ! A31 A(10,17,18) 110.6284 -DE/DX = 0.0 ! ! A32 A(10,17,19) 112.4903 -DE/DX = 0.0 ! ! A33 A(10,17,20) 110.8846 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.3826 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.4445 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.7984 -DE/DX = 0.0 ! ! D1 D(1,3,13,10) -58.6037 -DE/DX = 0.0 ! ! D2 D(1,3,13,11) 66.8344 -DE/DX = 0.0 ! ! D3 D(1,3,13,16) -176.3574 -DE/DX = 0.0 ! ! D4 D(2,3,13,10) -177.7145 -DE/DX = 0.0 ! ! D5 D(2,3,13,11) -52.2764 -DE/DX = 0.0 ! ! D6 D(2,3,13,16) 64.5318 -DE/DX = 0.0 ! ! D7 D(4,3,13,10) 62.1954 -DE/DX = 0.0 ! ! D8 D(4,3,13,11) -172.3665 -DE/DX = 0.0 ! ! D9 D(4,3,13,16) -55.5583 -DE/DX = 0.0 ! ! D10 D(6,10,12,7) -55.5556 -DE/DX = 0.0 ! ! D11 D(6,10,12,9) 64.5343 -DE/DX = 0.0 ! ! D12 D(6,10,12,15) -176.3547 -DE/DX = 0.0 ! ! D13 D(13,10,12,7) 62.198 -DE/DX = 0.0 ! ! D14 D(13,10,12,9) -177.7121 -DE/DX = 0.0 ! ! D15 D(13,10,12,15) -58.6011 -DE/DX = 0.0 ! ! D16 D(17,10,12,7) -172.3639 -DE/DX = 0.0 ! ! D17 D(17,10,12,9) -52.2739 -DE/DX = 0.0 ! ! D18 D(17,10,12,15) 66.837 -DE/DX = 0.0 ! ! D19 D(6,10,13,3) 61.9108 -DE/DX = 0.0 ! ! D20 D(6,10,13,11) -61.834 -DE/DX = 0.0 ! ! D21 D(6,10,13,16) 180.034 -DE/DX = 0.0 ! ! D22 D(12,10,13,3) -56.2122 -DE/DX = 0.0 ! ! D23 D(12,10,13,11) 180.043 -DE/DX = 0.0 ! ! D24 D(12,10,13,16) 61.911 -DE/DX = 0.0 ! ! D25 D(17,10,13,3) 180.043 -DE/DX = 0.0 ! ! D26 D(17,10,13,11) 56.2982 -DE/DX = 0.0 ! ! D27 D(17,10,13,16) -61.8338 -DE/DX = 0.0 ! ! D28 D(6,10,17,18) -64.5494 -DE/DX = 0.0 ! ! D29 D(6,10,17,19) 55.5398 -DE/DX = 0.0 ! ! D30 D(6,10,17,20) 176.3412 -DE/DX = 0.0 ! ! D31 D(12,10,17,18) 52.2568 -DE/DX = 0.0 ! ! D32 D(12,10,17,19) 172.3461 -DE/DX = 0.0 ! ! D33 D(12,10,17,20) -66.8525 -DE/DX = 0.0 ! ! D34 D(13,10,17,18) 177.6896 -DE/DX = 0.0 ! ! D35 D(13,10,17,19) -62.2212 -DE/DX = 0.0 ! ! D36 D(13,10,17,20) 58.5802 -DE/DX = 0.0 ! ! D37 D(5,11,13,3) -66.855 -DE/DX = 0.0 ! ! D38 D(5,11,13,10) 58.5779 -DE/DX = 0.0 ! ! D39 D(5,11,13,16) 176.3387 -DE/DX = 0.0 ! ! D40 D(8,11,13,3) 52.2544 -DE/DX = 0.0 ! ! D41 D(8,11,13,10) 177.6873 -DE/DX = 0.0 ! ! D42 D(8,11,13,16) -64.5519 -DE/DX = 0.0 ! ! D43 D(14,11,13,3) 172.3435 -DE/DX = 0.0 ! ! D44 D(14,11,13,10) -62.2236 -DE/DX = 0.0 ! ! D45 D(14,11,13,16) 55.5373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||2,3-Dimeth ylbutane||0,1|H,-0.2468359416,-2.0436309044,-1.2311999753|H,1.52215535 57,-2.0536586922,-1.1986075346|C,0.6428067373,-1.3994795786,-1.2276763 331|H,0.6684406449,-0.8593897575,-2.1789513666|H,-0.0924748732,-1.9144 342772,1.4424706644|H,-1.5063036552,-0.2101382333,0.098002915|H,-0.919 8708352,0.648631955,-2.1601741164|H,1.6610116525,-1.9378981867,1.20750 83468|H,-1.6615521276,1.9368027016,-1.2079651964|C,-0.6303720975,0.453 8464432,0.0146929037|C,0.7874422462,-1.2788038362,1.2747540771|C,-0.78 77878273,1.2779301459,-1.2748398654|C,0.6303964802,-0.4538252863,-0.01 42650296|H,0.9196586435,-0.6501662223,2.1605274258|H,0.0919269232,1.91 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 1 hours 49 minutes 58.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 21:44:21 2010.