Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\1\ts3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95847 0.43131 0. H -1.20132 1.47968 0.10067 H -0.4089 0.20605 -0.90571 C -1.47282 -0.511 0.8157 H -2.1669 -0.24532 1.61446 C -1.00562 -1.88312 0.80042 H -1.38013 -2.53199 1.59253 C -0.02073 -2.29317 -0.02971 H 0.23076 -1.77648 -0.95042 H 0.41011 -3.28401 0.03623 C 1.62621 -1.05855 0.74703 H 1.57634 -1.67925 1.6341 H 2.21545 -1.4847 -0.05612 C 1.25268 0.23679 0.75775 H 1.47298 0.9166 -0.05318 H 0.84315 0.7173 1.63596 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.15D+00. Add virtual bond connecting atoms H15 and H3 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0808 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0831 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3483 calculate D2E/DX2 analytically ! ! R4 R(3,15) 2.1848 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.091 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4496 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3518 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3117 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.1963 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3482 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1803 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.4009 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.6507 calculate D2E/DX2 analytically ! ! A4 A(1,3,15) 92.4709 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 121.0256 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 122.1559 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 116.3122 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 116.4218 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 121.9001 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 121.0576 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 123.0508 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 122.0222 calculate D2E/DX2 analytically ! ! A13 A(6,8,11) 99.1128 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 113.28 calculate D2E/DX2 analytically ! ! A15 A(10,8,11) 101.1995 calculate D2E/DX2 analytically ! ! A16 A(8,9,13) 85.8259 calculate D2E/DX2 analytically ! ! A17 A(8,11,12) 86.1661 calculate D2E/DX2 analytically ! ! A18 A(8,11,13) 85.6801 calculate D2E/DX2 analytically ! ! A19 A(8,11,14) 109.5479 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 113.2882 calculate D2E/DX2 analytically ! ! A21 A(9,11,14) 97.8732 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.9851 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 122.0731 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 122.3095 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 122.8105 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 122.562 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 114.0128 calculate D2E/DX2 analytically ! ! A28 A(3,15,14) 84.9893 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,15) 79.0005 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,15) -110.845 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.3486 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -171.1861 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -168.922 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 19.5433 calculate D2E/DX2 analytically ! ! D7 D(1,3,15,14) 53.1956 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 171.4201 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) 0.3651 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) -0.4897 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) -171.5448 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -22.9606 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) 172.6572 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,11) 63.2471 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,9) 166.394 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,10) 2.0118 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -107.3983 calculate D2E/DX2 analytically ! ! D18 D(6,8,9,13) 119.1922 calculate D2E/DX2 analytically ! ! D19 D(10,8,9,13) -75.1957 calculate D2E/DX2 analytically ! ! D20 D(6,8,11,12) 69.075 calculate D2E/DX2 analytically ! ! D21 D(6,8,11,13) -176.4917 calculate D2E/DX2 analytically ! ! D22 D(6,8,11,14) -53.6732 calculate D2E/DX2 analytically ! ! D23 D(10,8,11,12) -56.32 calculate D2E/DX2 analytically ! ! D24 D(10,8,11,13) 58.1133 calculate D2E/DX2 analytically ! ! D25 D(10,8,11,14) -179.0682 calculate D2E/DX2 analytically ! ! D26 D(8,9,11,13) 120.8208 calculate D2E/DX2 analytically ! ! D27 D(8,11,14,15) -94.2964 calculate D2E/DX2 analytically ! ! D28 D(8,11,14,16) 95.2338 calculate D2E/DX2 analytically ! ! D29 D(9,11,14,15) -68.3782 calculate D2E/DX2 analytically ! ! D30 D(9,11,14,16) 121.1519 calculate D2E/DX2 analytically ! ! D31 D(12,11,14,15) 167.7274 calculate D2E/DX2 analytically ! ! D32 D(12,11,14,16) -2.7424 calculate D2E/DX2 analytically ! ! D33 D(13,11,14,15) 3.1713 calculate D2E/DX2 analytically ! ! D34 D(13,11,14,16) -167.2985 calculate D2E/DX2 analytically ! ! D35 D(11,14,15,3) 87.9736 calculate D2E/DX2 analytically ! ! D36 D(16,14,15,3) -100.8134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958466 0.431310 0.000000 2 1 0 -1.201319 1.479681 0.100669 3 1 0 -0.408902 0.206055 -0.905711 4 6 0 -1.472823 -0.511000 0.815696 5 1 0 -2.166901 -0.245318 1.614455 6 6 0 -1.005615 -1.883118 0.800424 7 1 0 -1.380128 -2.531992 1.592534 8 6 0 -0.020725 -2.293165 -0.029711 9 1 0 0.230760 -1.776475 -0.950417 10 1 0 0.410111 -3.284009 0.036225 11 6 0 1.626211 -1.058551 0.747034 12 1 0 1.576339 -1.679246 1.634103 13 1 0 2.215448 -1.484702 -0.056123 14 6 0 1.252680 0.236795 0.757754 15 1 0 1.472976 0.916598 -0.053181 16 1 0 0.843149 0.717296 1.635955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080830 0.000000 3 H 1.083085 1.806336 0.000000 4 C 1.348285 2.132555 2.146937 0.000000 5 H 2.127112 2.489883 3.105726 1.091030 0.000000 6 C 2.449383 3.440403 2.762536 1.449560 2.166477 7 H 3.390446 4.283825 3.831633 2.167136 2.418340 8 C 2.881494 3.955397 2.676594 2.449370 3.391612 9 H 2.681765 3.709203 2.083649 2.760938 3.830377 10 H 3.959534 5.029275 3.706558 3.441307 4.285492 11 C 3.075435 3.854262 2.910752 3.147783 3.975106 12 H 3.681029 4.477234 3.734461 3.366300 4.008539 13 H 3.707827 4.526196 3.235378 3.912992 4.850968 14 C 2.345462 2.828186 2.351365 2.826822 3.558076 15 H 2.479968 2.737259 2.184753 3.386844 4.168904 16 H 2.450297 2.667992 2.879074 2.746864 3.160299 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 C 1.351766 2.129952 0.000000 9 H 2.146029 3.103605 1.085317 0.000000 10 H 2.133255 2.488490 1.082469 1.810604 0.000000 11 C 2.758490 3.453111 2.200001 2.311718 2.633783 12 H 2.720858 3.077272 2.386585 2.915438 2.547266 13 H 3.356733 4.091828 2.377978 2.196333 2.550544 14 C 3.097700 3.910846 2.939789 2.831153 3.691421 15 H 3.835422 4.768789 3.540377 3.098512 4.333910 16 H 3.298211 3.937349 3.547337 3.644617 4.330947 11 12 13 14 15 11 C 0.000000 12 H 1.083809 0.000000 13 H 1.083451 1.817463 0.000000 14 C 1.348170 2.131656 2.133746 0.000000 15 H 2.136595 3.097744 2.513467 1.080869 0.000000 16 H 2.134713 2.506189 3.097600 1.081589 1.813721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917575 -1.260626 0.504254 2 1 0 -1.160427 -2.308997 0.403585 3 1 0 -0.368012 -1.035370 1.409965 4 6 0 -1.431934 -0.318317 -0.311442 5 1 0 -2.126011 -0.583999 -1.110201 6 6 0 -0.964727 1.053802 -0.296170 7 1 0 -1.339241 1.702675 -1.088280 8 6 0 0.020162 1.463850 0.533965 9 1 0 0.271648 0.947160 1.454671 10 1 0 0.450997 2.454695 0.468029 11 6 0 1.667100 0.229238 -0.242780 12 1 0 1.617227 0.849933 -1.129849 13 1 0 2.256336 0.655390 0.560377 14 6 0 1.293570 -1.066108 -0.253500 15 1 0 1.513867 -1.745911 0.557435 16 1 0 0.884040 -1.546610 -1.131701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210244 3.6407113 2.3475544 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.733966317739 -2.382237936048 0.952902248979 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.192889585684 -4.363372565948 0.762665408908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.695441379326 -1.956566421764 2.664447994521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.705962332822 -0.601531277642 -0.588539798711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -4.017579061340 -1.103599080112 -2.097975554889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.823070297194 1.991397030627 -0.559679901210 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.530798781267 3.217590330658 -2.056550868330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.038101138008 2.766275809965 1.009047902113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.513340093733 1.789873788307 2.748930091018 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.852260924879 4.638700593636 0.884446919815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.150361954047 0.433197228798 -0.458787422975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.056116115790 1.606140677030 -2.135104893948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 4.263857538842 1.238507254816 1.058959348735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.444493618159 -2.014652811006 -0.479045287119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.860794277783 -3.299293802557 1.053399774452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.670593281838 -2.922669042220 -2.138604666746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0675125539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.103249955712 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.29D-03 Max=2.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.77D-04 Max=4.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.25D-05 Max=5.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.09D-05 Max=9.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.20D-06 Max=1.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=2.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.78D-08 Max=2.77D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=3.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05643 -0.96150 -0.93468 -0.80552 -0.75250 Alpha occ. eigenvalues -- -0.66296 -0.62047 -0.58825 -0.53948 -0.51781 Alpha occ. eigenvalues -- -0.50880 -0.46014 -0.45189 -0.43899 -0.42959 Alpha occ. eigenvalues -- -0.34672 -0.33231 Alpha virt. eigenvalues -- 0.01508 0.04245 0.08929 0.17335 0.19480 Alpha virt. eigenvalues -- 0.20956 0.21634 0.21726 0.21995 0.22051 Alpha virt. eigenvalues -- 0.22917 0.23555 0.23782 0.23822 0.24653 Alpha virt. eigenvalues -- 0.24706 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05643 -0.96150 -0.93468 -0.80552 -0.75250 1 1 C 1S 0.34059 -0.18438 -0.45465 0.36595 0.00680 2 1PX -0.00764 0.08199 0.04383 0.03872 -0.12701 3 1PY 0.10996 -0.07471 -0.01555 -0.10552 0.06493 4 1PZ -0.06167 0.05450 0.06500 0.11621 -0.07451 5 2 H 1S 0.11505 -0.06112 -0.21292 0.21721 -0.01799 6 3 H 1S 0.15832 -0.03815 -0.16992 0.23304 -0.07144 7 4 C 1S 0.41778 -0.32634 -0.27233 -0.27335 0.17408 8 1PX 0.09626 -0.01152 -0.00905 0.07032 -0.06026 9 1PY 0.02842 -0.01834 0.22929 -0.24988 -0.08083 10 1PZ 0.06530 -0.02941 -0.06954 0.18466 -0.01254 11 5 H 1S 0.13943 -0.13326 -0.12319 -0.19227 0.11869 12 6 C 1S 0.42710 -0.23886 0.33402 -0.29103 -0.15051 13 1PX 0.06604 0.04705 0.13812 0.20177 -0.02557 14 1PY -0.07801 0.07036 0.16583 0.14064 -0.10504 15 1PZ 0.06656 -0.00709 0.07613 0.18714 -0.02319 16 7 H 1S 0.14329 -0.09479 0.15005 -0.20186 -0.09018 17 8 C 1S 0.36432 -0.03846 0.47599 0.35442 -0.04254 18 1PX -0.06920 0.10636 -0.07155 0.10115 0.14743 19 1PY -0.08116 0.00841 0.02149 0.05764 -0.01657 20 1PZ -0.06635 0.03164 -0.07315 0.12660 0.05042 21 9 H 1S 0.16768 0.01502 0.16676 0.23288 0.03341 22 10 H 1S 0.12696 0.00758 0.21980 0.21346 0.01061 23 11 C 1S 0.27623 0.52630 0.00732 -0.08618 0.41299 24 1PX -0.05872 -0.01340 -0.00749 -0.01586 0.10749 25 1PY -0.04681 -0.14614 0.10245 0.09643 0.27264 26 1PZ 0.01168 -0.00146 0.01115 0.05530 0.00048 27 12 H 1S 0.12023 0.20279 0.03682 -0.03284 0.27969 28 13 H 1S 0.11523 0.21469 0.03221 0.00927 0.29484 29 14 C 1S 0.26424 0.49828 -0.17596 -0.13022 -0.41049 30 1PX -0.01867 0.07529 0.02699 -0.05332 0.07214 31 1PY 0.07765 0.14917 0.03391 -0.04403 0.28625 32 1PZ 0.01119 -0.00039 -0.00518 0.04932 -0.00443 33 15 H 1S 0.10865 0.19385 -0.09862 -0.02142 -0.29683 34 16 H 1S 0.11367 0.18172 -0.10035 -0.05911 -0.27919 6 7 8 9 10 O O O O O Eigenvalues -- -0.66296 -0.62047 -0.58825 -0.53948 -0.51781 1 1 C 1S 0.24461 0.05367 -0.00004 -0.00242 0.01294 2 1PX 0.11386 -0.14556 0.04512 0.23224 -0.03509 3 1PY -0.18165 -0.31557 -0.12393 -0.12440 -0.24139 4 1PZ 0.24200 -0.15848 0.14395 0.29211 0.11670 5 2 H 1S 0.20233 0.25507 0.06615 0.03534 0.17215 6 3 H 1S 0.23767 -0.15606 0.10241 0.24013 0.03466 7 4 C 1S -0.28024 0.00101 0.01236 -0.01059 -0.03156 8 1PX 0.11506 -0.22379 -0.15147 -0.05321 -0.16963 9 1PY 0.11626 -0.24951 0.10188 0.31409 0.06835 10 1PZ 0.11441 -0.23867 -0.13487 -0.19211 -0.13702 11 5 H 1S -0.24927 0.24779 0.12284 0.06982 0.12487 12 6 C 1S 0.28132 -0.01302 0.03114 -0.02044 0.00778 13 1PX -0.01334 -0.02189 -0.18863 -0.23793 -0.07319 14 1PY 0.17857 0.33159 0.02764 -0.21315 0.00488 15 1PZ -0.12673 -0.22466 -0.14621 -0.20378 0.02795 16 7 H 1S 0.26105 0.23411 0.14344 0.06781 0.01309 17 8 C 1S -0.24134 0.06838 -0.01471 -0.00299 0.05231 18 1PX -0.18502 0.08629 0.10082 0.26537 -0.04642 19 1PY -0.05309 0.35389 0.06238 -0.01910 -0.11484 20 1PZ -0.26358 -0.13835 0.14168 0.28758 0.18713 21 9 H 1S -0.25054 -0.14700 0.09357 0.22588 0.16664 22 10 H 1S -0.18630 0.27184 0.05372 0.05690 -0.07709 23 11 C 1S 0.14265 0.00094 -0.00362 -0.02445 0.01117 24 1PX 0.04710 0.01681 0.19062 -0.05780 -0.21932 25 1PY 0.08173 0.04947 -0.01601 0.23818 -0.47895 26 1PZ -0.05755 -0.12437 0.44743 -0.19658 -0.03307 27 12 H 1S 0.12758 0.09280 -0.25117 0.19439 -0.17560 28 13 H 1S 0.06563 -0.03824 0.28565 -0.05186 -0.23531 29 14 C 1S -0.13475 0.03301 -0.00529 -0.02437 0.00410 30 1PX 0.01188 -0.01202 0.16377 -0.18009 0.08084 31 1PY 0.10114 -0.07021 -0.09216 -0.16625 0.52005 32 1PZ 0.01731 -0.12601 0.44392 -0.20689 -0.05621 33 15 H 1S -0.08355 -0.01780 0.28091 -0.05471 -0.25289 34 16 H 1S -0.10531 0.11222 -0.24944 0.20093 -0.15758 11 12 13 14 15 O O O O O Eigenvalues -- -0.50880 -0.46014 -0.45189 -0.43899 -0.42959 1 1 C 1S 0.05905 0.03905 -0.00094 -0.00545 -0.00024 2 1PX 0.07467 -0.16846 0.26090 0.12915 0.13585 3 1PY 0.43047 -0.01957 -0.10581 0.28879 0.05103 4 1PZ 0.12376 -0.30204 -0.25538 0.06229 0.18657 5 2 H 1S -0.29878 0.08990 0.05347 -0.26559 -0.07973 6 3 H 1S 0.17974 -0.24004 -0.07305 0.16981 0.16543 7 4 C 1S 0.04555 -0.07514 -0.02208 -0.05219 0.01863 8 1PX 0.09955 0.21044 0.37027 -0.14151 -0.09902 9 1PY -0.02562 -0.06392 -0.01435 -0.39708 0.01415 10 1PZ 0.20601 0.23666 -0.25830 -0.14928 -0.12990 11 5 H 1S -0.12642 -0.28139 -0.05029 0.22006 0.14719 12 6 C 1S -0.05351 0.07954 -0.01741 -0.04998 -0.02233 13 1PX -0.18570 -0.23323 0.28007 0.12374 0.10520 14 1PY 0.08012 0.10298 -0.20284 0.40518 0.00567 15 1PZ -0.22682 -0.20069 -0.30423 -0.16665 0.11774 16 7 H 1S 0.17397 0.27993 -0.00914 0.24085 -0.11802 17 8 C 1S -0.03403 -0.04004 -0.00240 -0.00668 -0.00038 18 1PX 0.21005 0.07989 0.31363 -0.05139 -0.08765 19 1PY 0.42670 -0.11208 -0.09065 -0.33028 0.08570 20 1PZ 0.00031 0.32579 -0.23184 0.07187 -0.18197 21 9 H 1S -0.11145 0.24135 -0.05546 0.18921 -0.14960 22 10 H 1S 0.33042 -0.09480 0.04360 -0.27698 0.04379 23 11 C 1S -0.00701 -0.00531 -0.02374 -0.00259 0.00505 24 1PX -0.07772 0.10342 -0.30575 -0.12982 0.16312 25 1PY -0.19901 -0.02369 0.02097 0.08825 -0.04823 26 1PZ -0.03988 0.21095 0.19844 0.00462 0.40399 27 12 H 1S -0.05490 -0.16099 -0.10193 0.04040 -0.29875 28 13 H 1S -0.11118 0.17021 -0.01655 -0.02426 0.30757 29 14 C 1S 0.01294 0.00842 -0.02250 -0.01147 -0.00540 30 1PX 0.03324 -0.06605 -0.26399 -0.13647 -0.16104 31 1PY 0.21217 -0.00082 0.13846 -0.00808 0.05613 32 1PZ 0.01393 -0.24876 0.15450 0.04935 -0.40333 33 15 H 1S -0.07884 -0.16566 -0.03062 0.01090 -0.30766 34 16 H 1S -0.08885 0.18775 -0.06112 0.00450 0.29535 16 17 18 19 20 O O V V V Eigenvalues -- -0.34672 -0.33231 0.01508 0.04245 0.08929 1 1 C 1S 0.05238 -0.00127 0.03932 -0.00841 0.02232 2 1PX 0.38578 -0.33261 0.46053 0.17700 0.32627 3 1PY 0.00444 0.04219 -0.04733 -0.03077 -0.03873 4 1PZ -0.17801 0.24409 -0.29588 -0.13118 -0.18991 5 2 H 1S -0.03884 0.00868 -0.00425 0.00601 0.01480 6 3 H 1S 0.07547 0.02703 -0.00283 -0.04357 -0.01212 7 4 C 1S -0.00278 -0.00176 0.00373 0.01332 0.04415 8 1PX 0.37156 -0.10412 -0.26497 -0.31688 -0.32492 9 1PY -0.10946 0.00996 0.04383 0.09839 0.11139 10 1PZ -0.33695 0.11106 0.21693 0.25875 0.29200 11 5 H 1S 0.03549 -0.02062 0.02022 -0.00162 -0.00596 12 6 C 1S -0.00489 -0.00335 0.00698 -0.01258 -0.04710 13 1PX 0.08663 0.36006 -0.30951 0.22189 0.33560 14 1PY -0.00799 -0.14867 0.14697 -0.06529 -0.11218 15 1PZ -0.04548 -0.34454 0.27140 -0.17276 -0.30260 16 7 H 1S -0.00566 0.03746 0.01974 0.01085 0.00312 17 8 C 1S 0.02404 0.06482 0.04639 0.02013 -0.03538 18 1PX -0.14271 0.37678 0.41398 -0.00477 -0.32170 19 1PY 0.05643 -0.26203 -0.24114 -0.00804 0.18442 20 1PZ 0.14889 -0.23723 -0.30113 0.00998 0.20779 21 9 H 1S 0.06662 0.05837 -0.02375 0.04984 0.01197 22 10 H 1S -0.00036 -0.03123 -0.00798 0.00396 -0.01640 23 11 C 1S -0.02788 -0.06967 -0.01438 -0.04848 0.04071 24 1PX 0.46917 0.17704 -0.00952 0.52085 -0.31396 25 1PY -0.18582 -0.12003 -0.01303 -0.20268 0.12419 26 1PZ -0.21076 -0.05422 -0.00262 -0.21859 0.13775 27 12 H 1S 0.01366 -0.06475 -0.03353 0.01925 0.00531 28 13 H 1S -0.00193 -0.03250 -0.04234 0.02694 0.00726 29 14 C 1S -0.05927 0.00704 -0.02478 0.02336 -0.02655 30 1PX 0.40007 0.39202 0.21968 -0.51339 0.30554 31 1PY -0.03628 -0.10469 -0.03706 0.11954 -0.06501 32 1PZ -0.12437 -0.17819 -0.08885 0.20333 -0.12468 33 15 H 1S -0.02315 0.00721 -0.02317 -0.02789 -0.00190 34 16 H 1S -0.05760 0.02945 -0.01992 -0.02129 -0.00125 21 22 23 24 25 V V V V V Eigenvalues -- 0.17335 0.19480 0.20956 0.21634 0.21726 1 1 C 1S 0.00723 -0.08950 -0.02956 -0.05978 0.10148 2 1PX -0.00983 0.17391 -0.00965 -0.03478 0.03708 3 1PY 0.18549 -0.08459 -0.04853 -0.06108 0.41179 4 1PZ 0.01346 0.28664 -0.01553 -0.05586 0.00535 5 2 H 1S 0.23398 0.06950 -0.02749 -0.02943 0.31801 6 3 H 1S -0.08943 -0.25050 0.04265 0.12324 -0.19533 7 4 C 1S 0.23017 -0.00352 0.02995 0.08035 -0.18932 8 1PX 0.18208 0.23319 0.00322 -0.03883 -0.04444 9 1PY 0.55380 -0.10782 -0.02279 -0.00854 0.17611 10 1PZ -0.00931 0.29728 0.01126 -0.03127 -0.11003 11 5 H 1S 0.07552 0.36675 -0.01525 -0.11044 0.07163 12 6 C 1S -0.22488 0.01494 0.03988 -0.02337 -0.29572 13 1PX 0.20117 0.25761 0.02623 0.05730 -0.15891 14 1PY 0.54958 -0.06835 0.01939 -0.00836 -0.09007 15 1PZ 0.02700 0.30264 0.02071 0.05152 -0.12656 16 7 H 1S -0.07354 0.36222 -0.01511 0.08247 0.13017 17 8 C 1S -0.00747 -0.09678 -0.03369 0.05547 0.15073 18 1PX 0.13003 0.19274 0.03494 0.04911 -0.27117 19 1PY 0.14859 -0.04831 0.04495 0.02307 -0.39228 20 1PZ -0.00229 0.30991 0.00098 0.07065 -0.02635 21 9 H 1S 0.08634 -0.26523 0.03157 -0.09528 -0.22219 22 10 H 1S -0.24102 0.07799 -0.02908 -0.07036 0.32999 23 11 C 1S -0.00305 0.00796 -0.02499 -0.06563 0.01030 24 1PX 0.00113 -0.00215 -0.16945 0.21941 0.01959 25 1PY 0.00431 0.00603 0.02792 0.54655 0.07718 26 1PZ 0.00051 -0.00152 -0.41281 0.00063 -0.05520 27 12 H 1S 0.00117 -0.01050 -0.37593 -0.23987 -0.09985 28 13 H 1S -0.00503 -0.00088 0.42487 -0.26202 0.00918 29 14 C 1S 0.00504 0.01038 -0.02211 0.09140 0.02607 30 1PX 0.00265 -0.00413 -0.14109 0.11463 -0.00264 31 1PY 0.00256 -0.00762 0.06232 0.55816 0.04949 32 1PZ 0.00226 0.00176 -0.38544 0.00842 -0.04778 33 15 H 1S -0.00006 -0.00383 0.39760 0.23093 0.06022 34 16 H 1S -0.00039 -0.01280 -0.35951 0.22116 -0.04377 26 27 28 29 30 V V V V V Eigenvalues -- 0.21995 0.22051 0.22917 0.23555 0.23782 1 1 C 1S -0.21507 0.10460 0.38492 -0.23190 -0.07347 2 1PX 0.19610 0.09031 0.04246 0.06438 -0.02658 3 1PY -0.23454 0.13766 -0.05663 0.37264 0.02266 4 1PZ 0.33416 0.12492 0.12357 -0.00890 -0.05674 5 2 H 1S 0.03208 0.07980 -0.29039 0.47684 0.04439 6 3 H 1S -0.16614 -0.28199 -0.33406 0.06251 0.08795 7 4 C 1S 0.37403 -0.32326 -0.05556 -0.11889 -0.07384 8 1PX 0.18035 0.12519 -0.06723 -0.12738 0.05154 9 1PY -0.18713 -0.07036 0.04152 -0.18904 0.00371 10 1PZ 0.20349 0.19367 -0.09806 -0.09197 0.07139 11 5 H 1S -0.08218 0.43084 -0.04596 -0.08878 0.11703 12 6 C 1S -0.34495 0.28701 -0.00583 0.03934 0.00323 13 1PX -0.22189 -0.14760 -0.10639 -0.00846 -0.02837 14 1PY -0.02855 0.00242 -0.04711 -0.28962 -0.02523 15 1PZ -0.16531 -0.19108 -0.11577 0.13051 -0.03035 16 7 H 1S 0.09828 -0.39570 -0.06930 0.19748 -0.01502 17 8 C 1S 0.19315 -0.11282 0.45494 0.16442 0.03558 18 1PX -0.24724 -0.01132 0.08911 0.11540 -0.00937 19 1PY 0.00797 0.13851 0.10777 0.33968 0.04422 20 1PZ -0.33343 -0.14698 0.13107 -0.06559 -0.01903 21 9 H 1S 0.19621 0.29395 -0.34931 0.04675 0.01205 22 10 H 1S -0.09099 -0.04248 -0.41276 -0.41848 -0.03990 23 11 C 1S -0.00097 -0.06553 0.10705 -0.04479 0.53556 24 1PX 0.01910 0.04391 0.01710 -0.01759 0.04418 25 1PY 0.01428 0.16471 0.02215 -0.02972 -0.16491 26 1PZ -0.00016 -0.01897 -0.02441 -0.00936 0.07667 27 12 H 1S -0.00986 -0.05281 -0.09697 0.04132 -0.23323 28 13 H 1S -0.01116 -0.02878 -0.05108 0.05720 -0.38035 29 14 C 1S 0.00059 0.06911 0.05700 0.01785 -0.48321 30 1PX -0.01051 0.04752 -0.02980 0.00367 -0.12206 31 1PY 0.02329 0.16028 -0.08543 -0.01519 -0.15794 32 1PZ -0.00717 0.01367 -0.00949 0.01311 -0.09827 33 15 H 1S 0.02004 0.03366 -0.05179 -0.03716 0.33631 34 16 H 1S 0.00235 0.04147 -0.08747 -0.01250 0.16888 31 32 33 34 V V V V Eigenvalues -- 0.23822 0.24653 0.24706 0.24892 1 1 C 1S 0.14968 0.00854 0.02052 -0.35539 2 1PX -0.20162 0.01187 0.02028 -0.09138 3 1PY -0.12052 0.00382 -0.00325 -0.08585 4 1PZ -0.25252 0.00932 0.02234 -0.16773 5 2 H 1S -0.26753 -0.00132 -0.01895 0.12097 6 3 H 1S 0.17912 -0.02386 -0.03923 0.42965 7 4 C 1S -0.28731 -0.00856 0.00297 -0.02560 8 1PX 0.13046 0.00384 -0.00012 0.19543 9 1PY 0.24637 -0.00525 0.00234 -0.02865 10 1PZ 0.10251 0.01410 0.01364 0.26024 11 5 H 1S 0.36225 0.01499 0.00272 0.24954 12 6 C 1S -0.31857 0.01655 0.00165 0.02824 13 1PX -0.02060 -0.03824 -0.04078 -0.15314 14 1PY -0.21507 0.01833 0.02424 0.09795 15 1PZ 0.10740 -0.04477 -0.04756 -0.24447 16 7 H 1S 0.36777 -0.05797 -0.05010 -0.23709 17 8 C 1S 0.08360 0.08656 0.09809 0.29792 18 1PX -0.10739 0.02003 0.01493 -0.00270 19 1PY 0.13277 -0.02755 -0.03390 -0.10885 20 1PZ -0.22921 0.04847 0.04727 0.14218 21 9 H 1S 0.17034 -0.11012 -0.12412 -0.36134 22 10 H 1S -0.14551 -0.04362 -0.04153 -0.09113 23 11 C 1S -0.09149 -0.28555 -0.19123 -0.02971 24 1PX -0.01029 0.07289 -0.17784 0.00261 25 1PY -0.00332 -0.16983 -0.19927 0.02289 26 1PZ -0.00314 0.37974 -0.22238 -0.03317 27 12 H 1S 0.05750 0.53678 0.04716 -0.00771 28 13 H 1S 0.06820 -0.03504 0.39742 0.04615 29 14 C 1S 0.01997 -0.12727 -0.39472 0.12397 30 1PX 0.02050 -0.09601 0.14005 -0.00198 31 1PY 0.04277 0.22315 0.18491 -0.05403 32 1PZ 0.00271 -0.36110 0.28768 0.02988 33 15 H 1S -0.00081 0.44149 0.13712 -0.14291 34 16 H 1S 0.00754 -0.12778 0.57487 -0.08439 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12268 2 1PX 0.02431 1.02860 3 1PY -0.04144 0.03801 1.07927 4 1PZ 0.03728 0.03927 0.03594 1.07025 5 2 H 1S 0.55436 -0.19995 -0.78313 -0.09875 0.85952 6 3 H 1S 0.55378 0.42918 0.19515 0.65741 -0.00407 7 4 C 1S 0.31692 -0.20366 0.36379 -0.28941 -0.01405 8 1PX 0.22511 0.51113 0.13441 -0.50593 -0.01145 9 1PY -0.35118 0.08767 -0.22162 0.38166 0.00410 10 1PZ 0.29070 -0.58214 0.36643 0.11954 -0.00522 11 5 H 1S -0.01096 0.01365 -0.01003 0.02002 -0.02116 12 6 C 1S -0.00327 -0.00449 -0.01625 -0.00824 0.05161 13 1PX 0.00585 0.00673 0.02059 0.00721 -0.02834 14 1PY 0.00875 -0.01753 0.02339 -0.00283 -0.06975 15 1PZ -0.01303 0.00966 -0.00465 -0.00523 0.01009 16 7 H 1S 0.03916 -0.03474 0.04149 -0.02097 -0.01307 17 8 C 1S -0.02573 -0.03239 -0.01103 0.00830 0.01016 18 1PX -0.01384 -0.17876 0.01631 0.10786 0.00675 19 1PY 0.02511 0.11289 -0.00613 -0.06583 -0.00878 20 1PZ 0.00405 0.12139 -0.01033 -0.11329 0.00022 21 9 H 1S 0.00343 0.00538 0.01447 0.00238 -0.00170 22 10 H 1S 0.01054 0.01241 0.00294 -0.00035 0.00473 23 11 C 1S -0.00365 0.00478 -0.00505 -0.01022 0.00588 24 1PX 0.03056 0.03011 0.00644 0.01103 -0.00428 25 1PY -0.01062 0.00632 -0.00214 -0.01353 -0.00626 26 1PZ -0.01340 -0.00987 -0.00293 -0.00832 0.00085 27 12 H 1S 0.00274 0.01878 0.00011 -0.01184 -0.00117 28 13 H 1S 0.00316 0.02121 0.00033 -0.01283 -0.00117 29 14 C 1S -0.01067 0.03656 0.00528 -0.03004 -0.00261 30 1PX -0.05384 -0.21743 0.00132 0.11605 -0.00137 31 1PY 0.01620 0.03059 0.00619 -0.00883 0.00021 32 1PZ 0.01196 0.08504 -0.00624 -0.06010 0.00203 33 15 H 1S -0.00122 0.02369 -0.00797 -0.01624 0.00726 34 16 H 1S 0.00810 0.01978 -0.00366 -0.01566 0.00843 6 7 8 9 10 6 3 H 1S 0.84578 7 4 C 1S 0.00278 1.10265 8 1PX -0.01768 -0.05293 1.01190 9 1PY 0.01457 -0.00435 0.01083 0.97414 10 1PZ -0.00646 -0.04208 0.02674 0.01890 1.03668 11 5 H 1S 0.08580 0.56628 -0.50609 -0.19730 -0.59204 12 6 C 1S -0.01946 0.26892 0.14512 0.45561 0.03544 13 1PX 0.02426 -0.16252 0.16043 -0.29721 -0.14271 14 1PY 0.01839 -0.45016 -0.26356 -0.57011 0.00933 15 1PZ -0.01359 0.02408 -0.12452 0.06262 0.19855 16 7 H 1S 0.00769 -0.02118 -0.00140 -0.02368 -0.00944 17 8 C 1S 0.00299 -0.00317 -0.00080 -0.00956 -0.01292 18 1PX -0.00593 0.00628 0.01285 0.02688 0.00867 19 1PY -0.01347 0.01537 -0.01096 0.01709 -0.00178 20 1PZ 0.00266 -0.00783 0.00504 -0.00160 -0.00224 21 9 H 1S 0.04517 -0.01895 0.00861 -0.02896 -0.01445 22 10 H 1S -0.00092 0.05145 0.02245 0.07112 0.00989 23 11 C 1S -0.00224 -0.00395 -0.01634 0.00283 0.01105 24 1PX 0.03280 0.01056 0.11794 -0.03255 -0.08634 25 1PY -0.01494 -0.00330 -0.05072 0.01208 0.03686 26 1PZ -0.01198 -0.00428 -0.05003 0.01216 0.03513 27 12 H 1S 0.00211 0.00131 -0.00053 -0.00073 0.00139 28 13 H 1S 0.00398 0.00149 0.00199 0.00111 -0.00067 29 14 C 1S 0.00619 -0.00239 -0.02097 0.00484 0.02223 30 1PX -0.02975 0.00017 -0.00226 0.00196 -0.00195 31 1PY 0.00871 0.00122 0.02452 -0.00422 -0.01939 32 1PZ 0.02095 0.00582 -0.00019 -0.00622 0.00227 33 15 H 1S 0.01959 0.00377 -0.02269 0.00423 0.01876 34 16 H 1S -0.00302 0.00206 -0.01461 0.00210 0.01001 11 12 13 14 15 11 5 H 1S 0.86398 12 6 C 1S -0.02157 1.10334 13 1PX 0.01291 -0.04093 0.99214 14 1PY 0.02091 0.03782 -0.02313 1.00391 15 1PZ -0.00815 -0.03955 0.00210 -0.02860 1.04548 16 7 H 1S -0.01297 0.56694 -0.27044 0.47590 -0.58739 17 8 C 1S 0.03878 0.31389 0.40303 0.12656 0.28329 18 1PX -0.05238 -0.38538 0.13386 -0.34686 -0.69105 19 1PY -0.01145 -0.15371 -0.39119 0.15928 0.06452 20 1PZ -0.02278 -0.29330 -0.62957 0.00228 0.09869 21 9 H 1S 0.00774 0.00288 -0.02550 0.00085 -0.00458 22 10 H 1S -0.01317 -0.01386 -0.01515 0.00474 -0.00266 23 11 C 1S 0.00235 -0.00205 -0.02315 0.01082 0.02644 24 1PX -0.00143 0.00034 -0.01695 0.00815 0.01316 25 1PY -0.00028 -0.00066 -0.01843 0.00982 0.01866 26 1PZ 0.00066 0.00687 0.00148 0.00668 0.00465 27 12 H 1S 0.00161 0.00180 -0.02067 0.01042 0.01496 28 13 H 1S 0.00095 0.00589 -0.02815 0.01475 0.02727 29 14 C 1S -0.00016 -0.00381 -0.01374 0.00647 0.01018 30 1PX -0.01082 0.01068 0.15371 -0.06136 -0.11723 31 1PY 0.00483 -0.00325 -0.03335 0.01147 0.02450 32 1PZ 0.00197 -0.00380 -0.06071 0.02480 0.04517 33 15 H 1S 0.00029 0.00137 0.00053 -0.00207 -0.00041 34 16 H 1S 0.00655 0.00155 -0.00007 0.00079 0.00174 16 17 18 19 20 16 7 H 1S 0.86258 17 8 C 1S -0.01088 1.12335 18 1PX 0.01647 0.04467 0.99825 19 1PY -0.00063 0.01669 0.02040 1.09469 20 1PZ 0.01984 0.03761 0.01436 -0.05340 1.06470 21 9 H 1S 0.08484 0.55304 0.19240 -0.41958 0.66487 22 10 H 1S -0.02106 0.55319 0.31131 0.74977 -0.07414 23 11 C 1S 0.00043 -0.00509 0.04580 -0.04041 -0.04089 24 1PX -0.01258 -0.07232 -0.17522 0.12667 0.11087 25 1PY 0.00204 0.02578 0.09431 -0.05609 -0.06311 26 1PZ 0.00291 0.02105 0.08602 -0.05255 -0.06110 27 12 H 1S 0.00724 0.00801 0.01748 -0.00857 -0.01498 28 13 H 1S 0.00041 -0.00022 0.02971 -0.00926 -0.01737 29 14 C 1S 0.00203 -0.00364 0.00541 0.00303 -0.00900 30 1PX -0.00123 0.03599 0.00998 -0.01081 0.01873 31 1PY 0.00112 -0.00878 -0.01471 0.01365 0.00357 32 1PZ 0.00025 -0.01590 -0.00557 0.00623 -0.00954 33 15 H 1S 0.00061 0.00263 0.01344 -0.01068 -0.01120 34 16 H 1S 0.00199 0.00306 0.01304 -0.01039 -0.00900 21 22 23 24 25 21 9 H 1S 0.84638 22 10 H 1S -0.00613 0.86103 23 11 C 1S 0.00589 -0.00367 1.11746 24 1PX -0.02846 -0.00640 0.02087 1.02182 25 1PY 0.00635 0.00289 0.05975 0.00693 1.02567 26 1PZ 0.01785 0.00339 -0.00282 0.03718 -0.01808 27 12 H 1S -0.00206 0.00767 0.55442 -0.06550 0.45369 28 13 H 1S 0.01334 0.00793 0.55432 0.42225 0.30417 29 14 C 1S -0.00213 0.00765 0.31734 -0.17686 -0.47716 30 1PX 0.04440 0.00890 0.08582 0.70519 -0.42590 31 1PY -0.00858 0.00769 0.50125 -0.35607 -0.50797 32 1PZ -0.01440 -0.00222 0.02643 -0.26082 0.08587 33 15 H 1S 0.00517 -0.00065 -0.00629 0.01061 0.01516 34 16 H 1S 0.00158 -0.00111 -0.00496 0.01138 0.01113 26 27 28 29 30 26 1PZ 1.11617 27 12 H 1S -0.67141 0.85483 28 13 H 1S 0.62435 -0.01069 0.86140 29 14 C 1S 0.01121 -0.00468 -0.00586 1.11775 30 1PX -0.27007 0.00881 0.00738 -0.01137 1.02863 31 1PY 0.06147 -0.01641 -0.01957 -0.06268 -0.00063 32 1PZ 0.21883 0.00550 -0.01752 -0.00523 0.03704 33 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0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84638 22 10 H 1S 0.00000 0.86103 23 11 C 1S 0.00000 0.00000 1.11746 24 1PX 0.00000 0.00000 0.00000 1.02182 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02567 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11617 27 12 H 1S 0.00000 0.85483 28 13 H 1S 0.00000 0.00000 0.86140 29 14 C 1S 0.00000 0.00000 0.00000 1.11775 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02863 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02945 32 1PZ 0.00000 1.12017 33 15 H 1S 0.00000 0.00000 0.86157 34 16 H 1S 0.00000 0.00000 0.00000 0.85376 Gross orbital populations: 1 1 1 C 1S 1.12268 2 1PX 1.02860 3 1PY 1.07927 4 1PZ 1.07025 5 2 H 1S 0.85952 6 3 H 1S 0.84578 7 4 C 1S 1.10265 8 1PX 1.01190 9 1PY 0.97414 10 1PZ 1.03668 11 5 H 1S 0.86398 12 6 C 1S 1.10334 13 1PX 0.99214 14 1PY 1.00391 15 1PZ 1.04548 16 7 H 1S 0.86258 17 8 C 1S 1.12335 18 1PX 0.99825 19 1PY 1.09469 20 1PZ 1.06470 21 9 H 1S 0.84638 22 10 H 1S 0.86103 23 11 C 1S 1.11746 24 1PX 1.02182 25 1PY 1.02567 26 1PZ 1.11617 27 12 H 1S 0.85483 28 13 H 1S 0.86140 29 14 C 1S 1.11775 30 1PX 1.02863 31 1PY 1.02945 32 1PZ 1.12017 33 15 H 1S 0.86157 34 16 H 1S 0.85376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.300803 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859518 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845784 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125371 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863979 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862581 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.280998 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846379 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861029 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.281122 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854831 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861404 0.000000 0.000000 0.000000 14 C 0.000000 4.296001 0.000000 0.000000 15 H 0.000000 0.000000 0.861573 0.000000 16 H 0.000000 0.000000 0.000000 0.853756 Mulliken charges: 1 1 C -0.300803 2 H 0.140482 3 H 0.154216 4 C -0.125371 5 H 0.136021 6 C -0.144873 7 H 0.137419 8 C -0.280998 9 H 0.153621 10 H 0.138971 11 C -0.281122 12 H 0.145169 13 H 0.138596 14 C -0.296001 15 H 0.138427 16 H 0.146244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006105 4 C 0.010651 6 C -0.007453 8 C 0.011594 11 C 0.002643 14 C -0.011330 APT charges: 1 1 C -0.300803 2 H 0.140482 3 H 0.154216 4 C -0.125371 5 H 0.136021 6 C -0.144873 7 H 0.137419 8 C -0.280998 9 H 0.153621 10 H 0.138971 11 C -0.281122 12 H 0.145169 13 H 0.138596 14 C -0.296001 15 H 0.138427 16 H 0.146244 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006105 4 C 0.010651 6 C -0.007453 8 C 0.011594 11 C 0.002643 14 C -0.011330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2309 Y= 0.0245 Z= 0.1090 Tot= 0.2565 N-N= 1.430675125539D+02 E-N=-2.440999091664D+02 KE=-2.101254036936D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.056427 -1.069807 2 O -0.961501 -0.976921 3 O -0.934684 -0.942877 4 O -0.805516 -0.816064 5 O -0.752502 -0.778932 6 O -0.662964 -0.682441 7 O -0.620473 -0.610745 8 O -0.588247 -0.585485 9 O -0.539477 -0.503419 10 O -0.517810 -0.495094 11 O -0.508798 -0.501153 12 O -0.460141 -0.478019 13 O -0.451890 -0.443817 14 O -0.438989 -0.446797 15 O -0.429586 -0.460689 16 O -0.346720 -0.361561 17 O -0.332314 -0.352448 18 V 0.015084 -0.264537 19 V 0.042454 -0.250047 20 V 0.089286 -0.220545 21 V 0.173354 -0.178142 22 V 0.194798 -0.204844 23 V 0.209559 -0.237556 24 V 0.216340 -0.168872 25 V 0.217263 -0.193280 26 V 0.219945 -0.166060 27 V 0.220508 -0.232751 28 V 0.229173 -0.243490 29 V 0.235554 -0.197433 30 V 0.237825 -0.230310 31 V 0.238223 -0.202016 32 V 0.246531 -0.207608 33 V 0.247059 -0.218344 34 V 0.248916 -0.209881 Total kinetic energy from orbitals=-2.101254036936D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.676 5.448 53.916 13.054 -4.378 26.628 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017393016 0.001527686 -0.005951095 2 1 -0.000000127 0.000000787 -0.000004383 3 1 0.000001830 0.000000098 -0.000004237 4 6 0.000003017 0.000009442 0.000009385 5 1 -0.000003481 -0.000000513 -0.000002282 6 6 -0.000004456 0.000007027 0.000006240 7 1 -0.000001083 -0.000003635 0.000004217 8 6 -0.019917085 -0.014933525 -0.009412904 9 1 0.000003132 0.000010286 -0.000007526 10 1 0.000002283 -0.000015035 0.000008439 11 6 0.019923889 0.014933346 0.009382344 12 1 -0.000001305 0.000000143 0.000019702 13 1 0.000001461 0.000005390 -0.000006215 14 6 0.017387751 -0.001528014 0.005963028 15 1 0.000002865 -0.000004260 -0.000001515 16 1 -0.000005675 -0.000009222 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.019923889 RMS 0.006609324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024370669 RMS 0.004519781 Search for a saddle point. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00029 0.00216 0.00604 0.00611 0.01093 Eigenvalues --- 0.01365 0.01748 0.01842 0.01870 0.02304 Eigenvalues --- 0.02330 0.02420 0.02772 0.03072 0.03779 Eigenvalues --- 0.04025 0.04315 0.05281 0.05968 0.06589 Eigenvalues --- 0.08480 0.08750 0.09234 0.10655 0.10821 Eigenvalues --- 0.11297 0.11571 0.13742 0.23148 0.24862 Eigenvalues --- 0.25392 0.26256 0.26947 0.27179 0.27376 Eigenvalues --- 0.27684 0.27823 0.28149 0.41145 0.66144 Eigenvalues --- 0.67746 0.72941 Eigenvectors required to have negative eigenvalues: R11 D12 D6 D34 D31 1 -0.54370 -0.29709 0.25914 0.24163 -0.23895 D15 D2 D18 D36 A4 1 -0.21289 -0.18722 0.18606 -0.18236 -0.18089 RFO step: Lambda0=2.424365344D-02 Lambda=-1.09341417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.05088392 RMS(Int)= 0.00311283 Iteration 2 RMS(Cart)= 0.00261892 RMS(Int)= 0.00156789 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00156787 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04247 0.00000 0.00000 0.00114 0.00114 2.04362 R2 2.04673 0.00384 0.00000 -0.00245 -0.00242 2.04432 R3 2.54789 0.00135 0.00000 0.01245 0.01265 2.56054 R4 4.12858 0.01308 0.00000 0.07692 0.07734 4.20592 R5 2.06175 0.00000 0.00000 -0.00018 -0.00018 2.06156 R6 2.73927 0.00308 0.00000 -0.02276 -0.02272 2.71655 R7 2.06035 0.00001 0.00000 -0.00033 -0.00033 2.06002 R8 2.55447 0.00195 0.00000 0.01991 0.01974 2.57421 R9 2.05095 -0.00119 0.00000 0.00055 0.00104 2.05199 R10 2.04557 0.00002 0.00000 0.00335 0.00335 2.04892 R11 4.15740 0.02437 0.00000 -0.20503 -0.20588 3.95152 R12 4.36851 0.00587 0.00000 -0.05477 -0.05462 4.31389 R13 4.15047 0.00097 0.00000 0.02442 0.02399 4.17446 R14 2.04810 0.00002 0.00000 0.00278 0.00278 2.05088 R15 2.04743 -0.00321 0.00000 0.00239 0.00328 2.05071 R16 2.54767 -0.00294 0.00000 0.01816 0.01810 2.56577 R17 2.04255 -0.00039 0.00000 -0.00059 -0.00068 2.04186 R18 2.04391 0.00000 0.00000 -0.00032 -0.00032 2.04359 A1 1.97537 0.00007 0.00000 -0.00371 -0.00375 1.97162 A2 2.13630 0.00050 0.00000 -0.00849 -0.00854 2.12776 A3 2.15811 0.00006 0.00000 0.00034 -0.00223 2.15588 A4 1.61392 0.01597 0.00000 -0.07870 -0.07725 1.53667 A5 2.11229 -0.00098 0.00000 -0.00764 -0.00705 2.10525 A6 2.13202 0.00163 0.00000 -0.00942 -0.01139 2.12063 A7 2.03003 -0.00062 0.00000 0.01187 0.01246 2.04249 A8 2.03194 -0.00098 0.00000 0.00967 0.01023 2.04217 A9 2.12756 0.00242 0.00000 -0.00563 -0.00819 2.11937 A10 2.11285 -0.00104 0.00000 -0.01134 -0.01066 2.10220 A11 2.14764 -0.00029 0.00000 -0.01758 -0.02449 2.12316 A12 2.12969 -0.00010 0.00000 -0.02475 -0.02619 2.10350 A13 1.72984 0.01003 0.00000 0.08613 0.08779 1.81763 A14 1.97711 0.00016 0.00000 0.00786 0.00546 1.98257 A15 1.76626 -0.00242 0.00000 -0.02001 -0.02051 1.74575 A16 1.49794 0.00811 0.00000 -0.04456 -0.04446 1.45348 A17 1.50388 0.00258 0.00000 0.07399 0.07559 1.57948 A18 1.49540 -0.00251 0.00000 0.06327 0.06377 1.55917 A19 1.91197 -0.00087 0.00000 0.00821 0.00666 1.91863 A20 1.97725 0.00089 0.00000 0.07911 0.07832 2.05557 A21 1.70821 0.00092 0.00000 0.02186 0.02279 1.73100 A22 1.98941 -0.00017 0.00000 -0.00265 -0.00911 1.98030 A23 2.13058 -0.00188 0.00000 -0.01767 -0.02133 2.10925 A24 2.13470 0.00226 0.00000 -0.01610 -0.01751 2.11720 A25 2.14345 0.00387 0.00000 0.00018 0.00026 2.14371 A26 2.13911 -0.00187 0.00000 -0.01390 -0.01643 2.12268 A27 1.98990 -0.00151 0.00000 -0.00122 -0.00400 1.98590 A28 1.48334 0.00587 0.00000 -0.00079 -0.00005 1.48329 D1 1.37882 0.00230 0.00000 -0.01459 -0.01463 1.36419 D2 -1.93461 0.00635 0.00000 -0.09083 -0.09084 -2.02545 D3 0.00608 0.00110 0.00000 0.02683 0.02693 0.03301 D4 -2.98776 0.00096 0.00000 0.06895 0.06881 -2.91895 D5 -2.94824 -0.00327 0.00000 0.10935 0.10922 -2.83903 D6 0.34110 -0.00341 0.00000 0.15147 0.15110 0.49220 D7 0.92844 0.00314 0.00000 -0.00839 -0.01101 0.91743 D8 2.99185 0.00025 0.00000 -0.02502 -0.02541 2.96644 D9 0.00637 -0.00244 0.00000 0.02817 0.02824 0.03461 D10 -0.00855 0.00015 0.00000 0.01670 0.01651 0.00796 D11 -2.99402 -0.00253 0.00000 0.06989 0.07015 -2.92387 D12 -0.40074 0.00359 0.00000 -0.18964 -0.18858 -0.58932 D13 3.01344 0.00466 0.00000 -0.03045 -0.03163 2.98180 D14 1.10387 0.00049 0.00000 -0.05792 -0.05784 1.04602 D15 2.90412 0.00076 0.00000 -0.13588 -0.13496 2.76916 D16 0.03511 0.00183 0.00000 0.02330 0.02199 0.05710 D17 -1.87445 -0.00234 0.00000 -0.00416 -0.00422 -1.87868 D18 2.08030 0.00551 0.00000 0.13492 0.13270 2.21300 D19 -1.31241 0.00450 0.00000 -0.01600 -0.01840 -1.33081 D20 1.20559 0.00293 0.00000 0.07564 0.07409 1.27968 D21 -3.08036 0.00273 0.00000 0.05775 0.05710 -3.02326 D22 -0.93677 0.00410 0.00000 0.06531 0.06492 -0.87185 D23 -0.98297 0.00027 0.00000 0.07823 0.07754 -0.90543 D24 1.01427 0.00008 0.00000 0.06034 0.06054 1.07481 D25 -3.12533 0.00144 0.00000 0.06790 0.06836 -3.05697 D26 2.10872 0.00037 0.00000 0.06280 0.06586 2.17458 D27 -1.64578 0.00552 0.00000 -0.04495 -0.04461 -1.69039 D28 1.66214 0.00184 0.00000 0.07025 0.07011 1.73225 D29 -1.19343 0.00454 0.00000 -0.02358 -0.02348 -1.21690 D30 2.11450 0.00086 0.00000 0.09163 0.09123 2.20573 D31 2.92740 0.00369 0.00000 -0.13602 -0.13473 2.79266 D32 -0.04786 0.00001 0.00000 -0.02082 -0.02002 -0.06788 D33 0.05535 0.00275 0.00000 0.03346 0.03258 0.08793 D34 -2.91991 -0.00093 0.00000 0.14866 0.14729 -2.77262 D35 1.53543 -0.00113 0.00000 -0.00340 -0.00363 1.53180 D36 -1.75953 0.00218 0.00000 -0.11076 -0.11133 -1.87085 Item Value Threshold Converged? Maximum Force 0.024371 0.000450 NO RMS Force 0.004520 0.000300 NO Maximum Displacement 0.181061 0.001800 NO RMS Displacement 0.050963 0.001200 NO Predicted change in Energy= 8.195178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942404 0.429098 0.005533 2 1 0 -1.144311 1.482289 0.145257 3 1 0 -0.460199 0.213376 -0.938524 4 6 0 -1.508980 -0.519102 0.790311 5 1 0 -2.215921 -0.242350 1.573750 6 6 0 -1.040221 -1.878047 0.783765 7 1 0 -1.429640 -2.539769 1.557608 8 6 0 0.019239 -2.260340 0.017597 9 1 0 0.214577 -1.808966 -0.950500 10 1 0 0.453985 -3.246991 0.132038 11 6 0 1.602106 -1.082554 0.710321 12 1 0 1.658776 -1.675552 1.617498 13 1 0 2.221708 -1.464155 -0.094730 14 6 0 1.224830 0.221023 0.753048 15 1 0 1.448215 0.921682 -0.038578 16 1 0 0.911028 0.690517 1.675314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081435 0.000000 3 H 1.081805 1.803533 0.000000 4 C 1.354978 2.134161 2.150659 0.000000 5 H 2.128848 2.482604 3.098672 1.090933 0.000000 6 C 2.436828 3.422044 2.770697 1.437536 2.163758 7 H 3.385337 4.272365 3.840612 2.162900 2.428298 8 C 2.856218 3.921405 2.695051 2.442222 3.389666 9 H 2.694723 3.725536 2.131979 2.768541 3.838417 10 H 3.934404 4.992075 3.735770 3.424607 4.270222 11 C 3.042425 3.800069 2.941297 3.162709 4.003596 12 H 3.714043 4.471772 3.819862 3.472217 4.131495 13 H 3.688640 4.479867 3.273946 3.948981 4.895833 14 C 2.301951 2.751914 2.387634 2.832470 3.567497 15 H 2.441239 2.658809 2.225678 3.392332 4.168989 16 H 2.508331 2.681864 2.989997 2.846550 3.264716 6 7 8 9 10 6 C 0.000000 7 H 1.090117 0.000000 8 C 1.362211 2.132831 0.000000 9 H 2.141720 3.086766 1.085866 0.000000 10 H 2.128710 2.465858 1.084242 1.815797 0.000000 11 C 2.760452 3.468841 2.091056 2.282813 2.517415 12 H 2.832084 3.207612 2.364263 2.949258 2.475385 13 H 3.403416 4.149639 2.344653 2.209029 2.520867 14 C 3.088284 3.913502 2.855083 2.836114 3.606518 15 H 3.834977 4.776139 3.488609 3.132077 4.288991 16 H 3.346604 3.990906 3.500125 3.691526 4.253770 11 12 13 14 15 11 C 0.000000 12 H 1.085277 0.000000 13 H 1.085188 1.814746 0.000000 14 C 1.357747 2.128985 2.133616 0.000000 15 H 2.145110 3.087482 2.508718 1.080507 0.000000 16 H 2.133679 2.482086 3.081161 1.081421 1.810921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945991 -1.225099 0.486108 2 1 0 -1.194027 -2.266956 0.336071 3 1 0 -0.450845 -1.040800 1.430124 4 6 0 -1.474213 -0.244718 -0.285774 5 1 0 -2.195844 -0.481991 -1.068772 6 6 0 -0.946873 1.092468 -0.266898 7 1 0 -1.310498 1.778855 -1.031754 8 6 0 0.131451 1.420077 0.498289 9 1 0 0.311142 0.950125 1.460558 10 1 0 0.608130 2.388135 0.392360 11 6 0 1.658716 0.182379 -0.214508 12 1 0 1.737201 0.782219 -1.115541 13 1 0 2.297735 0.527948 0.591636 14 6 0 1.225020 -1.103067 -0.269405 15 1 0 1.421155 -1.821346 0.513603 16 1 0 0.887193 -1.548425 -1.195148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4304526 3.6637291 2.3619150 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3184559219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.004696 -0.003610 0.021431 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110972456949 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012073532 0.004114241 -0.005719583 2 1 -0.000367935 -0.000059202 -0.000233579 3 1 0.002180320 -0.000758320 0.000853637 4 6 0.002496986 -0.002926664 0.001880938 5 1 0.000037250 -0.000380927 0.000211998 6 6 -0.000226749 0.003447274 0.004280285 7 1 -0.000237860 0.000267864 0.000170734 8 6 -0.016706706 -0.014827207 -0.010586112 9 1 0.001572666 0.000947109 -0.000083877 10 1 0.000661268 -0.000087042 -0.000649917 11 6 0.018066563 0.010004260 0.008037575 12 1 -0.002075437 -0.001237653 -0.000261682 13 1 -0.001379675 -0.000752014 -0.000953139 14 6 0.012393936 0.003036657 0.004718319 15 1 -0.000954752 -0.000594700 -0.000765071 16 1 -0.003386341 -0.000193677 -0.000900526 ------------------------------------------------------------------- Cartesian Forces: Max 0.018066563 RMS 0.005710934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015909678 RMS 0.002741779 Search for a saddle point. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01190 0.00245 0.00604 0.00619 0.01106 Eigenvalues --- 0.01376 0.01747 0.01841 0.01883 0.02320 Eigenvalues --- 0.02337 0.02431 0.02768 0.03092 0.03790 Eigenvalues --- 0.04017 0.04303 0.05265 0.05952 0.06542 Eigenvalues --- 0.08485 0.08733 0.09327 0.10631 0.10808 Eigenvalues --- 0.11286 0.11691 0.13738 0.23121 0.24849 Eigenvalues --- 0.25381 0.26253 0.26944 0.27175 0.27370 Eigenvalues --- 0.27682 0.27817 0.28146 0.41087 0.66122 Eigenvalues --- 0.67733 0.72814 Eigenvectors required to have negative eigenvalues: R11 D12 D6 D31 D34 1 0.55951 0.27957 -0.24979 0.24448 -0.23430 D15 D2 A4 D5 D36 1 0.21238 0.19361 0.19315 -0.18452 0.18434 RFO step: Lambda0=1.518313795D-02 Lambda=-2.22970316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04103705 RMS(Int)= 0.00232303 Iteration 2 RMS(Cart)= 0.00205810 RMS(Int)= 0.00114927 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00114926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04362 -0.00002 0.00000 0.00105 0.00105 2.04467 R2 2.04432 0.00203 0.00000 -0.00213 -0.00215 2.04217 R3 2.56054 0.00265 0.00000 0.02378 0.02399 2.58453 R4 4.20592 0.00653 0.00000 0.09038 0.09059 4.29652 R5 2.06156 0.00003 0.00000 -0.00042 -0.00042 2.06114 R6 2.71655 -0.00006 0.00000 -0.03775 -0.03758 2.67897 R7 2.06002 0.00004 0.00000 -0.00093 -0.00093 2.05909 R8 2.57421 0.00371 0.00000 0.02952 0.02948 2.60368 R9 2.05199 -0.00022 0.00000 0.00209 0.00294 2.05493 R10 2.04892 0.00028 0.00000 0.00442 0.00442 2.05334 R11 3.95152 0.01591 0.00000 -0.20586 -0.20604 3.74549 R12 4.31389 0.00475 0.00000 -0.02793 -0.02904 4.28485 R13 4.17446 0.00058 0.00000 0.03688 0.03745 4.21191 R14 2.05088 0.00035 0.00000 0.00258 0.00258 2.05346 R15 2.05071 -0.00100 0.00000 0.00342 0.00359 2.05429 R16 2.56577 0.00219 0.00000 0.03187 0.03169 2.59746 R17 2.04186 0.00001 0.00000 -0.00200 -0.00217 2.03969 R18 2.04359 0.00013 0.00000 -0.00026 -0.00026 2.04333 A1 1.97162 0.00040 0.00000 -0.00059 -0.00096 1.97065 A2 2.12776 0.00057 0.00000 -0.01243 -0.01291 2.11485 A3 2.15588 -0.00022 0.00000 -0.00652 -0.00926 2.14663 A4 1.53667 0.00782 0.00000 -0.11158 -0.11052 1.42615 A5 2.10525 -0.00054 0.00000 -0.00746 -0.00704 2.09821 A6 2.12063 0.00167 0.00000 -0.01311 -0.01414 2.10649 A7 2.04249 -0.00094 0.00000 0.01686 0.01728 2.05976 A8 2.04217 -0.00088 0.00000 0.01769 0.01821 2.06039 A9 2.11937 0.00155 0.00000 -0.01279 -0.01406 2.10532 A10 2.10220 -0.00027 0.00000 -0.00948 -0.00902 2.09318 A11 2.12316 0.00086 0.00000 -0.01232 -0.01584 2.10731 A12 2.10350 0.00025 0.00000 -0.02517 -0.02617 2.07733 A13 1.81763 0.00298 0.00000 0.02258 0.02261 1.84024 A14 1.98257 -0.00027 0.00000 -0.00934 -0.01250 1.97008 A15 1.74575 -0.00060 0.00000 0.01473 0.01473 1.76049 A16 1.45348 0.00491 0.00000 -0.05784 -0.05823 1.39525 A17 1.57948 0.00011 0.00000 0.05053 0.05186 1.63134 A18 1.55917 -0.00207 0.00000 0.05652 0.05653 1.61571 A19 1.91863 -0.00082 0.00000 0.02261 0.02220 1.94083 A20 2.05557 -0.00082 0.00000 0.04979 0.04865 2.10422 A21 1.73100 0.00019 0.00000 0.03634 0.03730 1.76829 A22 1.98030 -0.00015 0.00000 -0.00732 -0.01134 1.96896 A23 2.10925 -0.00024 0.00000 -0.01849 -0.02171 2.08754 A24 2.11720 0.00152 0.00000 -0.02690 -0.02877 2.08843 A25 2.14371 0.00165 0.00000 -0.01243 -0.01267 2.13104 A26 2.12268 0.00001 0.00000 -0.01342 -0.01598 2.10670 A27 1.98590 -0.00085 0.00000 -0.00006 -0.00290 1.98300 A28 1.48329 0.00272 0.00000 -0.03902 -0.03788 1.44541 D1 1.36419 0.00116 0.00000 -0.00653 -0.00693 1.35726 D2 -2.02545 0.00455 0.00000 -0.09343 -0.09405 -2.11950 D3 0.03301 0.00068 0.00000 0.01435 0.01450 0.04752 D4 -2.91895 -0.00048 0.00000 0.03603 0.03563 -2.88332 D5 -2.83903 -0.00297 0.00000 0.10708 0.10691 -2.73211 D6 0.49220 -0.00413 0.00000 0.12875 0.12804 0.62024 D7 0.91743 0.00162 0.00000 -0.02344 -0.02596 0.89148 D8 2.96644 0.00101 0.00000 -0.00840 -0.00821 2.95823 D9 0.03461 -0.00105 0.00000 0.01697 0.01727 0.05188 D10 0.00796 -0.00013 0.00000 0.01493 0.01491 0.02287 D11 -2.92387 -0.00219 0.00000 0.04030 0.04039 -2.88348 D12 -0.58932 0.00435 0.00000 -0.15036 -0.14955 -0.73887 D13 2.98180 0.00211 0.00000 -0.01864 -0.01901 2.96280 D14 1.04602 0.00057 0.00000 -0.04119 -0.04049 1.00553 D15 2.76916 0.00228 0.00000 -0.12732 -0.12680 2.64236 D16 0.05710 0.00004 0.00000 0.00440 0.00374 0.06085 D17 -1.87868 -0.00150 0.00000 -0.01815 -0.01774 -1.89642 D18 2.21300 -0.00020 0.00000 0.06084 0.05984 2.27284 D19 -1.33081 0.00200 0.00000 -0.06607 -0.06640 -1.39722 D20 1.27968 0.00102 0.00000 0.04370 0.04316 1.32284 D21 -3.02326 0.00086 0.00000 0.03618 0.03604 -2.98722 D22 -0.87185 0.00144 0.00000 0.03608 0.03625 -0.83560 D23 -0.90543 -0.00017 0.00000 0.05622 0.05641 -0.84902 D24 1.07481 -0.00033 0.00000 0.04870 0.04929 1.12409 D25 -3.05697 0.00025 0.00000 0.04860 0.04950 -3.00747 D26 2.17458 0.00008 0.00000 0.06498 0.06569 2.24027 D27 -1.69039 0.00317 0.00000 -0.06939 -0.06867 -1.75906 D28 1.73225 -0.00032 0.00000 0.04607 0.04640 1.77866 D29 -1.21690 0.00260 0.00000 -0.05173 -0.05197 -1.26888 D30 2.20573 -0.00089 0.00000 0.06373 0.06310 2.26883 D31 2.79266 0.00372 0.00000 -0.14000 -0.13886 2.65380 D32 -0.06788 0.00024 0.00000 -0.02454 -0.02379 -0.09167 D33 0.08793 0.00071 0.00000 0.00489 0.00375 0.09168 D34 -2.77262 -0.00277 0.00000 0.12034 0.11882 -2.65380 D35 1.53180 -0.00065 0.00000 -0.00002 0.00015 1.53195 D36 -1.87085 0.00267 0.00000 -0.10907 -0.10929 -1.98014 Item Value Threshold Converged? Maximum Force 0.015910 0.000450 NO RMS Force 0.002742 0.000300 NO Maximum Displacement 0.165922 0.001800 NO RMS Displacement 0.041669 0.001200 NO Predicted change in Energy= 7.185071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887656 0.417027 0.005501 2 1 0 -1.056509 1.473268 0.168438 3 1 0 -0.492316 0.200803 -0.976740 4 6 0 -1.495181 -0.525968 0.787936 5 1 0 -2.198373 -0.224206 1.565182 6 6 0 -1.043912 -1.869869 0.783528 7 1 0 -1.436855 -2.544838 1.543326 8 6 0 0.053807 -2.239230 0.037239 9 1 0 0.191958 -1.861060 -0.972902 10 1 0 0.479340 -3.228818 0.179692 11 6 0 1.539379 -1.097105 0.683037 12 1 0 1.668928 -1.668853 1.597975 13 1 0 2.201846 -1.422884 -0.114936 14 6 0 1.157804 0.221452 0.754510 15 1 0 1.426833 0.938442 -0.006122 16 1 0 0.903696 0.671998 1.704042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081992 0.000000 3 H 1.080668 1.802475 0.000000 4 C 1.367673 2.138494 2.155926 0.000000 5 H 2.135828 2.477129 3.090733 1.090711 0.000000 6 C 2.420668 3.399274 2.773172 1.417650 2.156842 7 H 3.382184 4.263820 3.844663 2.156352 2.442482 8 C 2.818343 3.877197 2.698178 2.428616 3.386332 9 H 2.704167 3.738860 2.172446 2.780191 3.851603 10 H 3.897590 4.946572 3.747499 3.402072 4.256457 11 C 2.939753 3.689209 2.926979 3.089621 3.938391 12 H 3.663740 4.398239 3.846523 3.460337 4.128449 13 H 3.597888 4.368624 3.261529 3.909942 4.860201 14 C 2.187046 2.610308 2.391767 2.756463 3.481340 15 H 2.372523 2.546271 2.273619 3.363509 4.118600 16 H 2.481732 2.615820 3.058997 2.833546 3.231918 6 7 8 9 10 6 C 0.000000 7 H 1.089624 0.000000 8 C 1.377810 2.140974 0.000000 9 H 2.147673 3.074409 1.087421 0.000000 10 H 2.128769 2.449313 1.086580 1.811580 0.000000 11 C 2.698269 3.419649 1.982027 2.267444 2.433360 12 H 2.839583 3.227417 2.317292 2.971160 2.420772 13 H 3.397349 4.153163 2.302965 2.228845 2.513012 14 C 3.036778 3.873867 2.790742 2.872919 3.563017 15 H 3.822923 4.768096 3.461890 3.208861 4.277654 16 H 3.331908 3.981462 3.460606 3.753529 4.209523 11 12 13 14 15 11 C 0.000000 12 H 1.086642 0.000000 13 H 1.087086 1.810682 0.000000 14 C 1.374518 2.132119 2.133026 0.000000 15 H 2.151989 3.070786 2.487639 1.079358 0.000000 16 H 2.139222 2.465038 3.063072 1.081284 1.808128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901329 -1.202723 0.492464 2 1 0 -1.134639 -2.245058 0.319807 3 1 0 -0.479818 -1.022479 1.471078 4 6 0 -1.463245 -0.215852 -0.269681 5 1 0 -2.194145 -0.465904 -1.039686 6 6 0 -0.933319 1.098962 -0.256437 7 1 0 -1.296566 1.805368 -1.002309 8 6 0 0.194928 1.393631 0.477450 9 1 0 0.324997 0.995367 1.480920 10 1 0 0.676113 2.358130 0.340124 11 6 0 1.600961 0.174123 -0.203947 12 1 0 1.750907 0.748649 -1.114017 13 1 0 2.292929 0.450290 0.587676 14 6 0 1.141134 -1.118660 -0.285001 15 1 0 1.378224 -1.859719 0.463085 16 1 0 0.847215 -1.541533 -1.235771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4906450 3.8454817 2.4487152 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1973403803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000326 -0.006176 0.008136 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114361724687 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013426308 0.011562423 -0.002867089 2 1 -0.001473902 0.000289841 -0.000766655 3 1 0.001128926 -0.001379725 -0.000867365 4 6 -0.000374044 -0.020045212 0.008789303 5 1 -0.000896257 -0.000620723 -0.000583519 6 6 -0.012938383 0.015896069 0.011971349 7 1 -0.000918923 0.000017599 -0.000498505 8 6 0.012950940 -0.004187453 -0.008455052 9 1 -0.000385061 0.000276135 -0.001532089 10 1 0.000227466 -0.000910064 -0.001327692 11 6 0.002323049 -0.018188306 -0.001108776 12 1 -0.000355890 -0.000632659 0.001154078 13 1 0.000741309 -0.000333893 -0.000702620 14 6 -0.012556207 0.017696407 -0.002279814 15 1 0.001662796 0.000366853 -0.000961286 16 1 -0.002562125 0.000192706 0.000035734 ------------------------------------------------------------------- Cartesian Forces: Max 0.020045212 RMS 0.007163329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019555268 RMS 0.003973357 Search for a saddle point. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08404 0.00312 0.00603 0.00725 0.01126 Eigenvalues --- 0.01443 0.01744 0.01841 0.01966 0.02320 Eigenvalues --- 0.02365 0.02415 0.02801 0.03174 0.03786 Eigenvalues --- 0.04000 0.04272 0.05241 0.05905 0.06464 Eigenvalues --- 0.08443 0.08672 0.09558 0.10602 0.10787 Eigenvalues --- 0.11263 0.12209 0.13733 0.23029 0.24807 Eigenvalues --- 0.25347 0.26237 0.26933 0.27165 0.27355 Eigenvalues --- 0.27674 0.27801 0.28135 0.40751 0.66077 Eigenvalues --- 0.67716 0.72136 Eigenvectors required to have negative eigenvalues: R11 A4 D31 D12 D2 1 0.55839 0.26483 0.23820 0.23140 0.22547 D6 D5 D15 D34 A16 1 -0.21623 -0.18594 0.18579 -0.18139 0.17419 RFO step: Lambda0=2.990564256D-03 Lambda=-4.43904097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03221055 RMS(Int)= 0.00087027 Iteration 2 RMS(Cart)= 0.00085755 RMS(Int)= 0.00039607 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00039607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04467 0.00040 0.00000 -0.00271 -0.00271 2.04195 R2 2.04217 0.00144 0.00000 0.00622 0.00614 2.04830 R3 2.58453 0.01436 0.00000 0.00960 0.00961 2.59414 R4 4.29652 -0.00590 0.00000 0.05255 0.05255 4.34907 R5 2.06114 -0.00001 0.00000 0.00041 0.00041 2.06156 R6 2.67897 -0.01154 0.00000 -0.01084 -0.01074 2.66823 R7 2.05909 -0.00003 0.00000 0.00054 0.00054 2.05963 R8 2.60368 0.01479 0.00000 0.00602 0.00612 2.60980 R9 2.05493 0.00165 0.00000 -0.00102 -0.00099 2.05394 R10 2.05334 0.00074 0.00000 -0.00244 -0.00244 2.05090 R11 3.74549 -0.00610 0.00000 0.15410 0.15376 3.89925 R12 4.28485 -0.00058 0.00000 0.08318 0.08348 4.36833 R13 4.21191 0.00104 0.00000 0.05881 0.05867 4.27058 R14 2.05346 0.00126 0.00000 -0.00181 -0.00181 2.05164 R15 2.05429 0.00246 0.00000 -0.00316 -0.00297 2.05132 R16 2.59746 0.01956 0.00000 0.00805 0.00795 2.60541 R17 2.03969 0.00114 0.00000 0.00154 0.00153 2.04122 R18 2.04333 0.00071 0.00000 0.00036 0.00036 2.04369 A1 1.97065 0.00152 0.00000 0.01407 0.01419 1.98484 A2 2.11485 0.00050 0.00000 0.00492 0.00507 2.11992 A3 2.14663 -0.00290 0.00000 -0.01741 -0.01769 2.12894 A4 1.42615 -0.00690 0.00000 0.00879 0.00905 1.43520 A5 2.09821 -0.00020 0.00000 -0.00224 -0.00240 2.09581 A6 2.10649 0.00150 0.00000 0.00856 0.00831 2.11480 A7 2.05976 -0.00095 0.00000 0.00013 -0.00004 2.05973 A8 2.06039 -0.00046 0.00000 0.00096 0.00062 2.06100 A9 2.10532 -0.00019 0.00000 0.00945 0.00915 2.11446 A10 2.09318 0.00067 0.00000 -0.00062 -0.00098 2.09219 A11 2.10731 0.00151 0.00000 0.02331 0.02140 2.12871 A12 2.07733 0.00051 0.00000 0.01383 0.01351 2.09085 A13 1.84024 -0.00629 0.00000 -0.06143 -0.06058 1.77966 A14 1.97008 -0.00080 0.00000 -0.00108 -0.00162 1.96846 A15 1.76049 0.00225 0.00000 0.02467 0.02453 1.78501 A16 1.39525 -0.00229 0.00000 0.02058 0.02070 1.41595 A17 1.63134 -0.00112 0.00000 -0.04138 -0.04098 1.59036 A18 1.61571 0.00060 0.00000 -0.02390 -0.02373 1.59197 A19 1.94083 -0.00055 0.00000 -0.00262 -0.00309 1.93774 A20 2.10422 -0.00051 0.00000 -0.04515 -0.04547 2.05875 A21 1.76829 -0.00126 0.00000 -0.01027 -0.01000 1.75830 A22 1.96896 0.00001 0.00000 0.01557 0.01412 1.98308 A23 2.08754 0.00121 0.00000 0.01490 0.01420 2.10174 A24 2.08843 -0.00064 0.00000 0.00644 0.00625 2.09467 A25 2.13104 -0.00261 0.00000 -0.00800 -0.00778 2.12326 A26 2.10670 0.00171 0.00000 0.00651 0.00644 2.11314 A27 1.98300 0.00051 0.00000 0.00581 0.00561 1.98861 A28 1.44541 -0.00422 0.00000 -0.04295 -0.04290 1.40251 D1 1.35726 -0.00115 0.00000 0.01147 0.01157 1.36883 D2 -2.11950 -0.00374 0.00000 0.01806 0.01813 -2.10137 D3 0.04752 -0.00123 0.00000 -0.01348 -0.01346 0.03406 D4 -2.88332 -0.00303 0.00000 -0.04931 -0.04928 -2.93259 D5 -2.73211 0.00146 0.00000 -0.02176 -0.02171 -2.75383 D6 0.62024 -0.00034 0.00000 -0.05759 -0.05753 0.56271 D7 0.89148 -0.00270 0.00000 0.00836 0.00789 0.89937 D8 2.95823 0.00096 0.00000 0.02557 0.02564 2.98387 D9 0.05188 0.00074 0.00000 -0.02095 -0.02089 0.03099 D10 0.02287 -0.00088 0.00000 -0.00918 -0.00915 0.01371 D11 -2.88348 -0.00110 0.00000 -0.05570 -0.05568 -2.93917 D12 -0.73887 0.00054 0.00000 0.08790 0.08825 -0.65062 D13 2.96280 -0.00165 0.00000 0.01622 0.01595 2.97875 D14 1.00553 -0.00027 0.00000 0.02164 0.02150 1.02703 D15 2.64236 0.00047 0.00000 0.04027 0.04066 2.68302 D16 0.06085 -0.00172 0.00000 -0.03141 -0.03165 0.02920 D17 -1.89642 -0.00034 0.00000 -0.02599 -0.02610 -1.92252 D18 2.27284 -0.00495 0.00000 -0.08522 -0.08583 2.18701 D19 -1.39722 -0.00254 0.00000 -0.01373 -0.01422 -1.41143 D20 1.32284 -0.00188 0.00000 -0.03700 -0.03761 1.28524 D21 -2.98722 -0.00190 0.00000 -0.02648 -0.02701 -3.01424 D22 -0.83560 -0.00249 0.00000 -0.03190 -0.03243 -0.86803 D23 -0.84902 -0.00085 0.00000 -0.03807 -0.03813 -0.88715 D24 1.12409 -0.00087 0.00000 -0.02755 -0.02753 1.09656 D25 -3.00747 -0.00146 0.00000 -0.03297 -0.03295 -3.04041 D26 2.24027 -0.00057 0.00000 -0.02870 -0.02767 2.21260 D27 -1.75906 -0.00240 0.00000 -0.02025 -0.02034 -1.77939 D28 1.77866 -0.00132 0.00000 -0.03467 -0.03482 1.74384 D29 -1.26888 -0.00224 0.00000 -0.03607 -0.03601 -1.30488 D30 2.26883 -0.00116 0.00000 -0.05049 -0.05049 2.21835 D31 2.65380 -0.00126 0.00000 0.02629 0.02652 2.68032 D32 -0.09167 -0.00019 0.00000 0.01187 0.01204 -0.07963 D33 0.09168 -0.00237 0.00000 -0.04912 -0.04940 0.04228 D34 -2.65380 -0.00130 0.00000 -0.06353 -0.06388 -2.71768 D35 1.53195 0.00076 0.00000 0.01987 0.01951 1.55146 D36 -1.98014 0.00007 0.00000 0.03378 0.03348 -1.94666 Item Value Threshold Converged? Maximum Force 0.019555 0.000450 NO RMS Force 0.003973 0.000300 NO Maximum Displacement 0.108811 0.001800 NO RMS Displacement 0.032322 0.001200 NO Predicted change in Energy=-8.225385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879920 0.417382 0.010993 2 1 0 -1.072038 1.471712 0.149129 3 1 0 -0.472662 0.172295 -0.963146 4 6 0 -1.469112 -0.529214 0.811789 5 1 0 -2.173000 -0.226970 1.588524 6 6 0 -1.032868 -1.872031 0.798204 7 1 0 -1.429051 -2.547966 1.555867 8 6 0 0.025247 -2.271432 0.005636 9 1 0 0.186665 -1.861664 -0.988035 10 1 0 0.440460 -3.267364 0.122111 11 6 0 1.555648 -1.074197 0.699971 12 1 0 1.630896 -1.661529 1.609963 13 1 0 2.213353 -1.415176 -0.093438 14 6 0 1.165261 0.247075 0.752137 15 1 0 1.466390 0.957406 -0.003850 16 1 0 0.857519 0.701830 1.683847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080556 0.000000 3 H 1.083916 1.812427 0.000000 4 C 1.372758 2.144875 2.153003 0.000000 5 H 2.139123 2.483847 3.092181 1.090930 0.000000 6 C 2.425801 3.406383 2.755985 1.411967 2.151914 7 H 3.388432 4.273660 3.828828 2.151886 2.437529 8 C 2.837090 3.903299 2.675491 2.432758 3.393766 9 H 2.707344 3.740169 2.138298 2.785029 3.857318 10 H 3.915751 4.974657 3.720595 3.408751 4.269021 11 C 2.937940 3.699974 2.904090 3.075497 3.925575 12 H 3.630810 4.388289 3.795887 3.395478 4.065470 13 H 3.596876 4.380268 3.239001 3.894215 4.845712 14 C 2.181987 2.620851 2.372884 2.747018 3.473939 15 H 2.407700 2.594519 2.301429 3.390056 4.145306 16 H 2.428589 2.582879 3.009379 2.772935 3.171088 6 7 8 9 10 6 C 0.000000 7 H 1.089909 0.000000 8 C 1.381048 2.143518 0.000000 9 H 2.162873 3.090791 1.086899 0.000000 10 H 2.138867 2.463384 1.085288 1.809097 0.000000 11 C 2.710462 3.437002 2.063395 2.311619 2.527360 12 H 2.792652 3.186216 2.350309 2.979169 2.491896 13 H 3.397307 4.155782 2.351765 2.259893 2.572977 14 C 3.053605 3.897267 2.863524 2.903898 3.643289 15 H 3.859443 4.806654 3.535870 3.248610 4.349377 16 H 3.314014 3.975670 3.514165 3.763044 4.285728 11 12 13 14 15 11 C 0.000000 12 H 1.085683 0.000000 13 H 1.085514 1.817009 0.000000 14 C 1.378725 2.143701 2.139292 0.000000 15 H 2.151915 3.080629 2.489000 1.080169 0.000000 16 H 2.147014 2.487778 3.078757 1.081477 1.812281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723743 -1.307481 0.507740 2 1 0 -0.835437 -2.373852 0.373657 3 1 0 -0.319088 -1.029493 1.474101 4 6 0 -1.399628 -0.411297 -0.282512 5 1 0 -2.091877 -0.769050 -1.046013 6 6 0 -1.069404 0.961502 -0.277589 7 1 0 -1.530977 1.603000 -1.028144 8 6 0 -0.031368 1.443798 0.495174 9 1 0 0.179736 1.049774 1.485895 10 1 0 0.302600 2.468883 0.370608 11 6 0 1.574875 0.368376 -0.226665 12 1 0 1.587343 0.958058 -1.138163 13 1 0 2.218369 0.761171 0.554339 14 6 0 1.287971 -0.979437 -0.271017 15 1 0 1.657451 -1.662651 0.479628 16 1 0 0.999662 -1.458603 -1.196690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019032 3.8344849 2.4343997 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8686225611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997657 0.005640 0.000190 -0.068185 Ang= 7.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113275719114 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002814571 0.001690479 -0.001131716 2 1 -0.000601143 0.000130966 -0.000462711 3 1 0.000914552 0.000296159 0.000203811 4 6 -0.001607806 -0.001564273 0.001691760 5 1 0.000138157 -0.000081779 0.000148460 6 6 0.000184061 0.000330388 0.000911954 7 1 0.000291392 0.000134408 0.000312635 8 6 -0.002230763 -0.002853108 -0.002415219 9 1 0.000001918 0.001131698 0.000926379 10 1 0.000643199 0.000728117 -0.000179731 11 6 0.004418444 -0.000343911 0.001363046 12 1 -0.001171213 -0.000089786 -0.000325432 13 1 -0.000706687 -0.000659982 -0.000198040 14 6 -0.001709380 0.001412070 0.000032565 15 1 -0.000447474 -0.000125610 -0.001000123 16 1 -0.000931826 -0.000135835 0.000122362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418444 RMS 0.001256603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928698 RMS 0.000623671 Search for a saddle point. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08707 0.00322 0.00606 0.00924 0.01124 Eigenvalues --- 0.01334 0.01741 0.01841 0.01973 0.02325 Eigenvalues --- 0.02352 0.02652 0.02943 0.03159 0.03843 Eigenvalues --- 0.04076 0.04289 0.05264 0.05943 0.06521 Eigenvalues --- 0.08374 0.08707 0.09497 0.10648 0.10736 Eigenvalues --- 0.11295 0.11930 0.13728 0.23077 0.24831 Eigenvalues --- 0.25357 0.26235 0.26932 0.27169 0.27364 Eigenvalues --- 0.27679 0.27807 0.28135 0.40722 0.66103 Eigenvalues --- 0.67725 0.71925 Eigenvectors required to have negative eigenvalues: R11 A4 D31 D12 D2 1 -0.55378 -0.26787 -0.24205 -0.23673 -0.22008 D6 D15 D5 D34 D36 1 0.21773 -0.19092 0.18551 0.18388 -0.17519 RFO step: Lambda0=1.254612921D-07 Lambda=-4.88111008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02030264 RMS(Int)= 0.00031142 Iteration 2 RMS(Cart)= 0.00032210 RMS(Int)= 0.00015157 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04195 0.00018 0.00000 0.00121 0.00121 2.04316 R2 2.04830 -0.00006 0.00000 0.00099 0.00092 2.04923 R3 2.59414 0.00293 0.00000 0.00975 0.00976 2.60390 R4 4.34907 -0.00159 0.00000 0.01177 0.01191 4.36098 R5 2.06156 -0.00001 0.00000 -0.00215 -0.00215 2.05941 R6 2.66823 0.00008 0.00000 -0.00060 -0.00058 2.66765 R7 2.05963 0.00003 0.00000 -0.00145 -0.00145 2.05818 R8 2.60980 0.00046 0.00000 0.00220 0.00221 2.61201 R9 2.05394 -0.00032 0.00000 -0.00141 -0.00136 2.05258 R10 2.05090 -0.00044 0.00000 -0.00489 -0.00489 2.04601 R11 3.89925 0.00058 0.00000 0.03711 0.03706 3.93631 R12 4.36833 0.00017 0.00000 0.04747 0.04726 4.41558 R13 4.27058 0.00024 0.00000 0.06073 0.06083 4.33141 R14 2.05164 -0.00031 0.00000 -0.00254 -0.00254 2.04910 R15 2.05132 -0.00003 0.00000 -0.00302 -0.00297 2.04836 R16 2.60541 0.00186 0.00000 0.00502 0.00499 2.61041 R17 2.04122 0.00089 0.00000 0.00287 0.00288 2.04410 R18 2.04369 0.00031 0.00000 0.00220 0.00220 2.04589 A1 1.98484 -0.00008 0.00000 -0.00480 -0.00507 1.97977 A2 2.11992 -0.00005 0.00000 -0.00571 -0.00596 2.11396 A3 2.12894 0.00001 0.00000 -0.00215 -0.00243 2.12651 A4 1.43520 -0.00148 0.00000 -0.03597 -0.03590 1.39930 A5 2.09581 0.00027 0.00000 0.00200 0.00200 2.09781 A6 2.11480 -0.00035 0.00000 -0.00968 -0.00978 2.10502 A7 2.05973 0.00011 0.00000 0.00624 0.00627 2.06600 A8 2.06100 0.00021 0.00000 0.00710 0.00711 2.06811 A9 2.11446 -0.00035 0.00000 -0.01110 -0.01119 2.10327 A10 2.09219 0.00015 0.00000 0.00487 0.00495 2.09714 A11 2.12871 -0.00006 0.00000 -0.01120 -0.01132 2.11740 A12 2.09085 0.00033 0.00000 0.01502 0.01471 2.10555 A13 1.77966 -0.00084 0.00000 -0.01960 -0.01960 1.76005 A14 1.96846 0.00027 0.00000 0.00976 0.00976 1.97822 A15 1.78501 -0.00019 0.00000 -0.01838 -0.01827 1.76675 A16 1.41595 -0.00002 0.00000 -0.01720 -0.01710 1.39885 A17 1.59036 -0.00045 0.00000 -0.00976 -0.00965 1.58071 A18 1.59197 -0.00024 0.00000 -0.00635 -0.00620 1.58577 A19 1.93774 -0.00061 0.00000 -0.01923 -0.01953 1.91821 A20 2.05875 -0.00045 0.00000 -0.01011 -0.01033 2.04841 A21 1.75830 -0.00077 0.00000 -0.02608 -0.02632 1.73198 A22 1.98308 0.00015 0.00000 0.00514 0.00491 1.98799 A23 2.10174 0.00033 0.00000 0.00093 0.00058 2.10232 A24 2.09467 0.00015 0.00000 0.01135 0.01123 2.10590 A25 2.12326 -0.00076 0.00000 -0.00508 -0.00521 2.11805 A26 2.11314 0.00034 0.00000 -0.00821 -0.00843 2.10470 A27 1.98861 0.00041 0.00000 0.00105 0.00074 1.98935 A28 1.40251 0.00002 0.00000 -0.02015 -0.02005 1.38246 D1 1.36883 0.00000 0.00000 0.00852 0.00853 1.37736 D2 -2.10137 -0.00043 0.00000 -0.03327 -0.03313 -2.13451 D3 0.03406 -0.00052 0.00000 -0.02647 -0.02648 0.00758 D4 -2.93259 -0.00077 0.00000 -0.01734 -0.01725 -2.94984 D5 -2.75383 -0.00005 0.00000 0.01827 0.01811 -2.73572 D6 0.56271 -0.00030 0.00000 0.02740 0.02734 0.59005 D7 0.89937 -0.00022 0.00000 0.00099 0.00084 0.90020 D8 2.98387 0.00016 0.00000 -0.02150 -0.02171 2.96216 D9 0.03099 0.00014 0.00000 -0.02735 -0.02753 0.00346 D10 0.01371 -0.00010 0.00000 -0.01218 -0.01227 0.00144 D11 -2.93917 -0.00012 0.00000 -0.01803 -0.01809 -2.95726 D12 -0.65062 0.00102 0.00000 0.02691 0.02677 -0.62385 D13 2.97875 -0.00036 0.00000 -0.00851 -0.00877 2.96998 D14 1.02703 0.00032 0.00000 0.02117 0.02112 1.04815 D15 2.68302 0.00099 0.00000 0.02075 0.02066 2.70368 D16 0.02920 -0.00039 0.00000 -0.01466 -0.01488 0.01432 D17 -1.92252 0.00029 0.00000 0.01501 0.01502 -1.90750 D18 2.18701 -0.00092 0.00000 -0.01402 -0.01423 2.17278 D19 -1.41143 0.00039 0.00000 0.02100 0.02072 -1.39071 D20 1.28524 -0.00049 0.00000 -0.02425 -0.02408 1.26116 D21 -3.01424 -0.00036 0.00000 -0.01961 -0.01957 -3.03380 D22 -0.86803 -0.00047 0.00000 -0.01534 -0.01523 -0.88325 D23 -0.88715 -0.00043 0.00000 -0.02529 -0.02540 -0.91255 D24 1.09656 -0.00030 0.00000 -0.02066 -0.02089 1.07568 D25 -3.04041 -0.00041 0.00000 -0.01638 -0.01655 -3.05696 D26 2.21260 -0.00059 0.00000 -0.03127 -0.03128 2.18132 D27 -1.77939 -0.00029 0.00000 -0.02895 -0.02887 -1.80826 D28 1.74384 -0.00035 0.00000 0.00945 0.00941 1.75325 D29 -1.30488 -0.00057 0.00000 -0.04165 -0.04138 -1.34626 D30 2.21835 -0.00063 0.00000 -0.00325 -0.00309 2.21525 D31 2.68032 0.00053 0.00000 -0.00336 -0.00328 2.67704 D32 -0.07963 0.00048 0.00000 0.03504 0.03500 -0.04463 D33 0.04228 -0.00093 0.00000 -0.04424 -0.04441 -0.00213 D34 -2.71768 -0.00099 0.00000 -0.00584 -0.00613 -2.72381 D35 1.55146 -0.00009 0.00000 0.01443 0.01434 1.56580 D36 -1.94666 -0.00003 0.00000 -0.02323 -0.02337 -1.97003 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.064491 0.001800 NO RMS Displacement 0.020340 0.001200 NO Predicted change in Energy=-2.513335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850903 0.405516 0.008038 2 1 0 -1.047927 1.461623 0.129704 3 1 0 -0.463926 0.149134 -0.971988 4 6 0 -1.457630 -0.530023 0.817557 5 1 0 -2.155288 -0.214022 1.592841 6 6 0 -1.027304 -1.874469 0.809816 7 1 0 -1.408822 -2.546567 1.577250 8 6 0 0.013306 -2.273468 -0.007772 9 1 0 0.152538 -1.842862 -0.995182 10 1 0 0.450026 -3.258726 0.096066 11 6 0 1.555887 -1.068898 0.705233 12 1 0 1.613230 -1.660546 1.612125 13 1 0 2.212152 -1.412975 -0.085881 14 6 0 1.140653 0.247707 0.753287 15 1 0 1.458565 0.965667 0.009294 16 1 0 0.828231 0.693067 1.689318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081195 0.000000 3 H 1.084405 1.810362 0.000000 4 C 1.377923 2.146544 2.156657 0.000000 5 H 2.144026 2.484915 3.093692 1.089793 0.000000 6 C 2.423283 3.404775 2.754485 1.411657 2.154660 7 H 3.389468 4.276823 3.828608 2.155450 2.449126 8 C 2.814971 3.885360 2.650747 2.425783 3.392061 9 H 2.658674 3.691356 2.085333 2.757211 3.831063 10 H 3.889323 4.952442 3.686401 3.406687 4.277641 11 C 2.907338 3.676224 2.894187 3.063379 3.910432 12 H 3.593557 4.362025 3.777188 3.367432 4.036648 13 H 3.563430 4.351770 3.222850 3.881122 4.830127 14 C 2.132274 2.579211 2.358169 2.712945 3.432386 15 H 2.376428 2.557924 2.307729 3.375585 4.118157 16 H 2.393507 2.557937 3.008003 2.735156 3.119856 6 7 8 9 10 6 C 0.000000 7 H 1.089139 0.000000 8 C 1.382216 2.146934 0.000000 9 H 2.156629 3.090381 1.086180 0.000000 10 H 2.146650 2.481207 1.082700 1.812179 0.000000 11 C 2.707907 3.425408 2.083008 2.336626 2.527718 12 H 2.768010 3.149451 2.357858 2.994145 2.491115 13 H 3.392540 4.142763 2.362514 2.292082 2.558318 14 C 3.034282 3.871266 2.864689 2.898964 3.633727 15 H 3.858336 4.797517 3.546979 3.256150 4.343981 16 H 3.287670 3.938551 3.513481 3.754203 4.277634 11 12 13 14 15 11 C 0.000000 12 H 1.084338 0.000000 13 H 1.083943 1.817477 0.000000 14 C 1.381368 2.145311 2.147132 0.000000 15 H 2.152500 3.080581 2.496975 1.081693 0.000000 16 H 2.145327 2.482272 3.082528 1.082639 1.814969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604094 -1.338676 0.515375 2 1 0 -0.645905 -2.412950 0.400607 3 1 0 -0.239671 -1.022604 1.486574 4 6 0 -1.357879 -0.507172 -0.284051 5 1 0 -2.016694 -0.926754 -1.044026 6 6 0 -1.130058 0.885973 -0.288739 7 1 0 -1.621519 1.490273 -1.049996 8 6 0 -0.143469 1.438337 0.506281 9 1 0 0.077221 1.038504 1.491784 10 1 0 0.141325 2.476514 0.390871 11 6 0 1.545132 0.469765 -0.234946 12 1 0 1.496733 1.058260 -1.144407 13 1 0 2.159195 0.911118 0.541628 14 6 0 1.327336 -0.893849 -0.270946 15 1 0 1.762181 -1.553002 0.468301 16 1 0 1.065329 -1.385623 -1.199180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090414 3.8752169 2.4646346 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1169161026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.001283 -0.000929 -0.034808 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112941701379 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004022218 0.001938456 0.000031563 2 1 -0.000484183 0.000223276 -0.000240364 3 1 0.000564028 0.000023575 -0.000152656 4 6 -0.000655259 -0.004683641 0.001800594 5 1 -0.000053425 -0.000102416 -0.000017055 6 6 -0.001890241 0.002780381 0.000821921 7 1 0.000003762 0.000108703 0.000062806 8 6 0.002093918 -0.000030067 -0.000100621 9 1 0.000598487 0.000320144 0.000209708 10 1 -0.000238414 -0.000235456 -0.000341143 11 6 -0.000682767 -0.003971914 -0.001045266 12 1 -0.000104216 0.000052510 0.000095100 13 1 -0.000003534 0.000087971 0.000010404 14 6 -0.003332086 0.003505072 -0.000951383 15 1 0.000081847 -0.000222046 -0.000551760 16 1 0.000079865 0.000205451 0.000368151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004683641 RMS 0.001483026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003624690 RMS 0.000827120 Search for a saddle point. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09431 0.00345 0.00693 0.00839 0.01191 Eigenvalues --- 0.01305 0.01806 0.01840 0.02035 0.02310 Eigenvalues --- 0.02372 0.02624 0.02959 0.03241 0.03837 Eigenvalues --- 0.04164 0.04278 0.05263 0.05953 0.06534 Eigenvalues --- 0.08279 0.08673 0.09473 0.10611 0.10704 Eigenvalues --- 0.11292 0.11856 0.13706 0.23073 0.24832 Eigenvalues --- 0.25355 0.26226 0.26928 0.27168 0.27364 Eigenvalues --- 0.27678 0.27805 0.28129 0.40602 0.66103 Eigenvalues --- 0.67712 0.71739 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D31 D6 1 0.47542 0.30369 0.26080 0.24279 -0.23582 D5 D36 D12 A16 D27 1 -0.20157 0.19906 0.19073 0.18298 0.17949 RFO step: Lambda0=2.139371493D-04 Lambda=-3.25162879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01820318 RMS(Int)= 0.00022161 Iteration 2 RMS(Cart)= 0.00018479 RMS(Int)= 0.00013101 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00028 0.00000 0.00084 0.00084 2.04401 R2 2.04923 0.00039 0.00000 0.00266 0.00263 2.05186 R3 2.60390 0.00320 0.00000 0.00277 0.00278 2.60667 R4 4.36098 -0.00192 0.00000 -0.00767 -0.00767 4.35330 R5 2.05941 -0.00001 0.00000 -0.00030 -0.00030 2.05911 R6 2.66765 -0.00286 0.00000 -0.00103 -0.00099 2.66666 R7 2.05818 -0.00002 0.00000 0.00104 0.00104 2.05921 R8 2.61201 0.00128 0.00000 -0.00429 -0.00426 2.60775 R9 2.05258 0.00042 0.00000 -0.00135 -0.00117 2.05142 R10 2.04601 0.00009 0.00000 -0.00173 -0.00173 2.04428 R11 3.93631 -0.00148 0.00000 0.07438 0.07438 4.01069 R12 4.41558 -0.00079 0.00000 -0.00389 -0.00395 4.41163 R13 4.33141 -0.00019 0.00000 -0.03260 -0.03264 4.29877 R14 2.04910 0.00005 0.00000 -0.00222 -0.00222 2.04688 R15 2.04836 0.00031 0.00000 -0.00272 -0.00269 2.04566 R16 2.61041 0.00362 0.00000 -0.00032 -0.00036 2.61004 R17 2.04410 0.00019 0.00000 0.00176 0.00175 2.04586 R18 2.04589 0.00038 0.00000 0.00153 0.00153 2.04742 A1 1.97977 0.00034 0.00000 0.00088 0.00083 1.98060 A2 2.11396 0.00003 0.00000 -0.00137 -0.00141 2.11255 A3 2.12651 -0.00073 0.00000 -0.00528 -0.00534 2.12117 A4 1.39930 -0.00132 0.00000 0.00882 0.00886 1.40816 A5 2.09781 0.00000 0.00000 -0.00004 -0.00007 2.09774 A6 2.10502 0.00016 0.00000 -0.00023 -0.00016 2.10487 A7 2.06600 -0.00014 0.00000 0.00050 0.00046 2.06646 A8 2.06811 -0.00018 0.00000 -0.00215 -0.00221 2.06590 A9 2.10327 0.00004 0.00000 0.00394 0.00402 2.10729 A10 2.09714 0.00010 0.00000 -0.00041 -0.00047 2.09667 A11 2.11740 0.00025 0.00000 0.00876 0.00814 2.12553 A12 2.10555 -0.00014 0.00000 0.00508 0.00505 2.11060 A13 1.76005 -0.00102 0.00000 -0.01580 -0.01572 1.74433 A14 1.97822 -0.00001 0.00000 -0.00012 -0.00012 1.97810 A15 1.76675 0.00072 0.00000 0.02118 0.02110 1.78784 A16 1.39885 -0.00033 0.00000 0.03112 0.03123 1.43008 A17 1.58071 -0.00032 0.00000 -0.02221 -0.02199 1.55872 A18 1.58577 0.00026 0.00000 -0.01839 -0.01841 1.56736 A19 1.91821 0.00021 0.00000 0.00675 0.00655 1.92477 A20 2.04841 -0.00008 0.00000 -0.02045 -0.02063 2.02778 A21 1.73198 -0.00012 0.00000 0.00197 0.00212 1.73410 A22 1.98799 0.00005 0.00000 0.00730 0.00681 1.99479 A23 2.10232 0.00027 0.00000 0.00399 0.00387 2.10620 A24 2.10590 -0.00039 0.00000 0.00330 0.00333 2.10924 A25 2.11805 -0.00069 0.00000 -0.00622 -0.00624 2.11182 A26 2.10470 0.00034 0.00000 -0.00068 -0.00071 2.10400 A27 1.98935 0.00018 0.00000 0.00132 0.00125 1.99060 A28 1.38246 -0.00120 0.00000 -0.01729 -0.01732 1.36514 D1 1.37736 -0.00035 0.00000 -0.00174 -0.00173 1.37563 D2 -2.13451 -0.00131 0.00000 -0.01818 -0.01819 -2.15269 D3 0.00758 -0.00058 0.00000 -0.02014 -0.02013 -0.01255 D4 -2.94984 -0.00071 0.00000 -0.02168 -0.02167 -2.97151 D5 -2.73572 0.00041 0.00000 -0.00283 -0.00281 -2.73853 D6 0.59005 0.00027 0.00000 -0.00436 -0.00435 0.58569 D7 0.90020 -0.00127 0.00000 -0.01472 -0.01479 0.88541 D8 2.96216 -0.00014 0.00000 0.00152 0.00153 2.96368 D9 0.00346 0.00012 0.00000 -0.00691 -0.00689 -0.00343 D10 0.00144 -0.00029 0.00000 0.00006 0.00007 0.00151 D11 -2.95726 -0.00002 0.00000 -0.00837 -0.00835 -2.96561 D12 -0.62385 -0.00019 0.00000 0.03954 0.03952 -0.58433 D13 2.96998 -0.00044 0.00000 0.00378 0.00374 2.97372 D14 1.04815 -0.00056 0.00000 -0.01346 -0.01339 1.03476 D15 2.70368 0.00011 0.00000 0.03114 0.03112 2.73480 D16 0.01432 -0.00015 0.00000 -0.00461 -0.00466 0.00967 D17 -1.90750 -0.00026 0.00000 -0.02186 -0.02179 -1.92929 D18 2.17278 -0.00088 0.00000 -0.03828 -0.03837 2.13441 D19 -1.39071 -0.00068 0.00000 -0.00387 -0.00402 -1.39473 D20 1.26116 -0.00049 0.00000 -0.01269 -0.01297 1.24819 D21 -3.03380 -0.00044 0.00000 -0.00617 -0.00632 -3.04012 D22 -0.88325 -0.00070 0.00000 -0.00898 -0.00917 -0.89243 D23 -0.91255 -0.00022 0.00000 -0.02012 -0.02022 -0.93276 D24 1.07568 -0.00017 0.00000 -0.01360 -0.01356 1.06211 D25 -3.05696 -0.00043 0.00000 -0.01641 -0.01642 -3.07338 D26 2.18132 -0.00019 0.00000 -0.01402 -0.01355 2.16777 D27 -1.80826 -0.00058 0.00000 -0.00271 -0.00259 -1.81085 D28 1.75325 -0.00012 0.00000 0.01270 0.01279 1.76603 D29 -1.34626 -0.00049 0.00000 -0.00436 -0.00447 -1.35073 D30 2.21525 -0.00003 0.00000 0.01105 0.01091 2.22616 D31 2.67704 -0.00046 0.00000 0.01876 0.01881 2.69585 D32 -0.04463 0.00000 0.00000 0.03417 0.03419 -0.01045 D33 -0.00213 -0.00030 0.00000 -0.01969 -0.01973 -0.02187 D34 -2.72381 0.00016 0.00000 -0.00429 -0.00436 -2.72816 D35 1.56580 -0.00008 0.00000 0.00432 0.00421 1.57001 D36 -1.97003 -0.00046 0.00000 -0.01045 -0.01054 -1.98057 Item Value Threshold Converged? Maximum Force 0.003625 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.058462 0.001800 NO RMS Displacement 0.018249 0.001200 NO Predicted change in Energy=-5.835698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837869 0.399141 0.021183 2 1 0 -1.043417 1.454582 0.138416 3 1 0 -0.449591 0.140304 -0.959224 4 6 0 -1.452863 -0.538754 0.824214 5 1 0 -2.149883 -0.223323 1.600083 6 6 0 -1.032424 -1.885689 0.806949 7 1 0 -1.422083 -2.559502 1.569552 8 6 0 -0.001591 -2.292333 -0.015437 9 1 0 0.165879 -1.840709 -0.988287 10 1 0 0.426431 -3.281510 0.077224 11 6 0 1.558269 -1.049550 0.710350 12 1 0 1.591317 -1.642415 1.616251 13 1 0 2.205899 -1.407263 -0.079880 14 6 0 1.144141 0.267623 0.744942 15 1 0 1.473595 0.975552 -0.004967 16 1 0 0.836976 0.724003 1.678340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081642 0.000000 3 H 1.085796 1.812393 0.000000 4 C 1.379392 2.147406 2.155998 0.000000 5 H 2.145173 2.485176 3.094071 1.089636 0.000000 6 C 2.423989 3.406532 2.750220 1.411134 2.154353 7 H 3.390033 4.278365 3.824841 2.154042 2.447112 8 C 2.818640 3.892099 2.647482 2.426158 3.392030 9 H 2.653952 3.686569 2.074623 2.756913 3.831234 10 H 3.892143 4.959310 3.681094 3.407704 4.278902 11 C 2.883598 3.656030 2.869623 3.056271 3.901881 12 H 3.551498 4.326339 3.738511 3.333530 4.001333 13 H 3.540880 4.335419 3.196848 3.867587 4.816309 14 C 2.114116 2.561669 2.336744 2.720470 3.438443 15 H 2.382393 2.566199 2.303668 3.397767 4.140420 16 H 2.378405 2.537910 2.992107 2.750899 3.134466 6 7 8 9 10 6 C 0.000000 7 H 1.089689 0.000000 8 C 1.379962 2.145080 0.000000 9 H 2.158894 3.095291 1.085563 0.000000 10 H 2.146875 2.483011 1.081785 1.810830 0.000000 11 C 2.723995 3.449737 2.122367 2.334534 2.581385 12 H 2.756477 3.150208 2.371109 2.975704 2.532232 13 H 3.391473 4.148558 2.379183 2.274810 2.589206 14 C 3.062357 3.906165 2.905900 2.899335 3.682024 15 H 3.889220 4.833288 3.585436 3.257048 4.384733 16 H 3.326329 3.987053 3.559544 3.760188 4.333157 11 12 13 14 15 11 C 0.000000 12 H 1.083160 0.000000 13 H 1.082518 1.819304 0.000000 14 C 1.381176 2.146484 2.147767 0.000000 15 H 2.149393 3.081551 2.493930 1.082620 0.000000 16 H 2.145404 2.484516 3.083437 1.083451 1.817164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303232 -1.420772 0.515270 2 1 0 -0.129808 -2.483606 0.413983 3 1 0 -0.010459 -1.024959 1.483035 4 6 0 -1.222551 -0.770961 -0.281800 5 1 0 -1.780816 -1.323716 -1.036856 6 6 0 -1.298330 0.638120 -0.288763 7 1 0 -1.913574 1.119766 -1.048311 8 6 0 -0.458222 1.393578 0.503573 9 1 0 -0.124549 1.046514 1.476536 10 1 0 -0.404215 2.468050 0.390197 11 6 0 1.422650 0.759581 -0.247963 12 1 0 1.228878 1.310129 -1.160424 13 1 0 1.920167 1.334999 0.522244 14 6 0 1.493614 -0.619728 -0.258781 15 1 0 2.064105 -1.154564 0.489922 16 1 0 1.346700 -1.171518 -1.179547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4047067 3.8529291 2.4512245 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0068318361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994623 0.003821 -0.000535 -0.103487 Ang= 11.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112894174934 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233134 0.000414513 -0.000418458 2 1 -0.000159024 0.000099164 -0.000081513 3 1 0.000335146 0.000299631 0.000053538 4 6 0.000085473 0.000417284 0.000254958 5 1 0.000049067 -0.000039743 0.000015527 6 6 0.000751470 -0.000759129 -0.000645676 7 1 0.000123783 0.000071952 0.000117499 8 6 -0.001365816 -0.000050320 -0.000040819 9 1 0.000181527 0.000149753 0.000210130 10 1 0.000262222 0.000163811 0.000132969 11 6 0.000743224 0.000254201 0.000404717 12 1 -0.000045688 -0.000108225 -0.000001368 13 1 -0.000074462 -0.000206617 -0.000065713 14 6 0.000154497 -0.000631757 0.000502963 15 1 -0.000772797 -0.000193554 -0.000483988 16 1 -0.000035487 0.000119035 0.000045233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365816 RMS 0.000381413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883530 RMS 0.000228417 Search for a saddle point. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08734 0.00330 0.00700 0.00825 0.01195 Eigenvalues --- 0.01326 0.01792 0.01849 0.02005 0.02285 Eigenvalues --- 0.02390 0.02683 0.02931 0.03171 0.03830 Eigenvalues --- 0.04205 0.04481 0.05379 0.05991 0.06615 Eigenvalues --- 0.08253 0.08655 0.09418 0.10615 0.10703 Eigenvalues --- 0.11292 0.11734 0.13710 0.23109 0.24853 Eigenvalues --- 0.25362 0.26225 0.26934 0.27171 0.27369 Eigenvalues --- 0.27679 0.27806 0.28130 0.40857 0.66097 Eigenvalues --- 0.67707 0.71845 Eigenvectors required to have negative eigenvalues: R11 A4 D31 D2 D6 1 0.51379 0.29226 0.24453 0.24308 -0.23255 D12 D5 A16 D36 D15 1 0.21214 -0.19460 0.19214 0.19120 0.17521 RFO step: Lambda0=7.739087558D-06 Lambda=-5.91342890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00699907 RMS(Int)= 0.00002774 Iteration 2 RMS(Cart)= 0.00003447 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04401 0.00012 0.00000 0.00079 0.00079 2.04480 R2 2.05186 -0.00003 0.00000 0.00036 0.00036 2.05222 R3 2.60667 0.00026 0.00000 0.00181 0.00181 2.60848 R4 4.35330 -0.00041 0.00000 -0.02410 -0.02409 4.32921 R5 2.05911 -0.00003 0.00000 -0.00008 -0.00008 2.05904 R6 2.66666 0.00069 0.00000 -0.00047 -0.00048 2.66618 R7 2.05921 -0.00001 0.00000 -0.00004 -0.00004 2.05917 R8 2.60775 -0.00088 0.00000 -0.00077 -0.00078 2.60697 R9 2.05142 -0.00020 0.00000 -0.00021 -0.00021 2.05121 R10 2.04428 -0.00003 0.00000 -0.00001 -0.00001 2.04427 R11 4.01069 0.00014 0.00000 -0.00166 -0.00166 4.00903 R12 4.41163 0.00011 0.00000 0.01319 0.01318 4.42481 R13 4.29877 0.00000 0.00000 0.01128 0.01129 4.31006 R14 2.04688 0.00006 0.00000 0.00012 0.00012 2.04700 R15 2.04566 0.00003 0.00000 -0.00016 -0.00016 2.04550 R16 2.61004 -0.00005 0.00000 0.00112 0.00113 2.61117 R17 2.04586 0.00046 0.00000 0.00101 0.00102 2.04687 R18 2.04742 0.00010 0.00000 0.00045 0.00045 2.04788 A1 1.98060 -0.00008 0.00000 -0.00326 -0.00327 1.97733 A2 2.11255 0.00007 0.00000 -0.00274 -0.00275 2.10980 A3 2.12117 0.00007 0.00000 0.00223 0.00222 2.12339 A4 1.40816 -0.00034 0.00000 -0.00844 -0.00845 1.39970 A5 2.09774 -0.00004 0.00000 -0.00127 -0.00126 2.09648 A6 2.10487 0.00020 0.00000 0.00196 0.00194 2.10681 A7 2.06646 -0.00014 0.00000 -0.00062 -0.00061 2.06584 A8 2.06590 -0.00003 0.00000 0.00018 0.00019 2.06608 A9 2.10729 0.00008 0.00000 -0.00042 -0.00043 2.10686 A10 2.09667 -0.00006 0.00000 0.00018 0.00019 2.09686 A11 2.12553 0.00002 0.00000 -0.00032 -0.00031 2.12522 A12 2.11060 0.00015 0.00000 0.00191 0.00189 2.11248 A13 1.74433 -0.00004 0.00000 -0.00499 -0.00500 1.73933 A14 1.97810 -0.00007 0.00000 -0.00016 -0.00015 1.97795 A15 1.78784 -0.00027 0.00000 -0.00613 -0.00612 1.78172 A16 1.43008 0.00004 0.00000 -0.00766 -0.00766 1.42242 A17 1.55872 0.00016 0.00000 0.00930 0.00931 1.56803 A18 1.56736 -0.00007 0.00000 -0.00183 -0.00183 1.56553 A19 1.92477 -0.00039 0.00000 -0.01003 -0.01003 1.91474 A20 2.02778 0.00008 0.00000 0.00793 0.00792 2.03570 A21 1.73410 -0.00024 0.00000 -0.00926 -0.00924 1.72486 A22 1.99479 -0.00009 0.00000 -0.00125 -0.00125 1.99355 A23 2.10620 -0.00003 0.00000 -0.00011 -0.00009 2.10611 A24 2.10924 0.00024 0.00000 0.00258 0.00255 2.11179 A25 2.11182 0.00010 0.00000 -0.00154 -0.00155 2.11026 A26 2.10400 0.00001 0.00000 -0.00118 -0.00120 2.10280 A27 1.99060 -0.00007 0.00000 -0.00101 -0.00103 1.98957 A28 1.36514 0.00070 0.00000 0.01306 0.01308 1.37823 D1 1.37563 0.00045 0.00000 0.01387 0.01387 1.38950 D2 -2.15269 0.00061 0.00000 0.00309 0.00309 -2.14960 D3 -0.01255 0.00010 0.00000 -0.00464 -0.00464 -0.01718 D4 -2.97151 0.00003 0.00000 -0.00501 -0.00501 -2.97651 D5 -2.73853 -0.00004 0.00000 0.00695 0.00694 -2.73159 D6 0.58569 -0.00011 0.00000 0.00658 0.00657 0.59226 D7 0.88541 0.00024 0.00000 -0.00355 -0.00355 0.88187 D8 2.96368 0.00013 0.00000 -0.00296 -0.00297 2.96071 D9 -0.00343 0.00016 0.00000 -0.00262 -0.00263 -0.00607 D10 0.00151 0.00005 0.00000 -0.00325 -0.00326 -0.00175 D11 -2.96561 0.00007 0.00000 -0.00291 -0.00292 -2.96853 D12 -0.58433 0.00022 0.00000 0.00151 0.00151 -0.58282 D13 2.97372 -0.00005 0.00000 -0.00257 -0.00258 2.97114 D14 1.03476 0.00025 0.00000 0.00776 0.00776 1.04252 D15 2.73480 0.00025 0.00000 0.00186 0.00186 2.73666 D16 0.00967 -0.00003 0.00000 -0.00222 -0.00223 0.00744 D17 -1.92929 0.00027 0.00000 0.00811 0.00811 -1.92119 D18 2.13441 -0.00004 0.00000 -0.00109 -0.00108 2.13333 D19 -1.39473 0.00026 0.00000 0.00317 0.00317 -1.39156 D20 1.24819 0.00013 0.00000 -0.00129 -0.00128 1.24691 D21 -3.04012 0.00004 0.00000 -0.00259 -0.00259 -3.04271 D22 -0.89243 0.00018 0.00000 -0.00295 -0.00292 -0.89534 D23 -0.93276 0.00008 0.00000 0.00084 0.00082 -0.93195 D24 1.06211 -0.00001 0.00000 -0.00046 -0.00049 1.06162 D25 -3.07338 0.00014 0.00000 -0.00082 -0.00082 -3.07420 D26 2.16777 0.00005 0.00000 -0.00210 -0.00210 2.16567 D27 -1.81085 0.00017 0.00000 0.00733 0.00733 -1.80353 D28 1.76603 0.00010 0.00000 0.01761 0.01761 1.78364 D29 -1.35073 0.00013 0.00000 0.00487 0.00489 -1.34585 D30 2.22616 0.00005 0.00000 0.01515 0.01517 2.24133 D31 2.69585 0.00025 0.00000 0.00246 0.00245 2.69830 D32 -0.01045 0.00018 0.00000 0.01274 0.01273 0.00229 D33 -0.02187 -0.00006 0.00000 -0.00064 -0.00065 -0.02252 D34 -2.72816 -0.00014 0.00000 0.00964 0.00963 -2.71853 D35 1.57001 0.00014 0.00000 0.00552 0.00554 1.57555 D36 -1.98057 0.00023 0.00000 -0.00417 -0.00415 -1.98472 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.029001 0.001800 NO RMS Displacement 0.006993 0.001200 NO Predicted change in Energy=-2.578998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835384 0.402941 0.018039 2 1 0 -1.047364 1.457603 0.134681 3 1 0 -0.453545 0.147950 -0.966109 4 6 0 -1.447918 -0.536133 0.823211 5 1 0 -2.143635 -0.220056 1.599931 6 6 0 -1.027904 -1.882952 0.807223 7 1 0 -1.414016 -2.554991 1.573158 8 6 0 -0.000983 -2.291027 -0.018652 9 1 0 0.162685 -1.840242 -0.992414 10 1 0 0.430433 -3.278708 0.074147 11 6 0 1.558717 -1.054318 0.715238 12 1 0 1.596257 -1.645127 1.622382 13 1 0 2.206379 -1.412050 -0.074842 14 6 0 1.134855 0.260443 0.747389 15 1 0 1.458248 0.967886 -0.006385 16 1 0 0.835963 0.718941 1.682710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082059 0.000000 3 H 1.085988 1.810953 0.000000 4 C 1.380348 2.146975 2.158336 0.000000 5 H 2.145233 2.482600 3.094575 1.089596 0.000000 6 C 2.425940 3.407639 2.756658 1.410882 2.153709 7 H 3.391544 4.278383 3.830963 2.153917 2.446423 8 C 2.820467 3.894952 2.655390 2.425285 3.391119 9 H 2.655001 3.689220 2.081667 2.755220 3.829408 10 H 3.893582 4.961874 3.688568 3.407494 4.278924 11 C 2.888150 3.665849 2.884714 3.052872 3.896932 12 H 3.561092 4.339230 3.757272 3.336996 4.002264 13 H 3.543323 4.343460 3.209852 3.863627 4.811271 14 C 2.105729 2.563333 2.339176 2.703886 3.421432 15 H 2.362310 2.556915 2.290921 3.375812 4.118861 16 H 2.379997 2.547339 3.000851 2.744096 3.125151 6 7 8 9 10 6 C 0.000000 7 H 1.089667 0.000000 8 C 1.379551 2.144807 0.000000 9 H 2.158245 3.094998 1.085452 0.000000 10 H 2.147623 2.484511 1.081779 1.810642 0.000000 11 C 2.717666 3.438777 2.121487 2.341507 2.575253 12 H 2.758127 3.145158 2.379360 2.988370 2.534711 13 H 3.385317 4.138777 2.376595 2.280783 2.580812 14 C 3.045530 3.886555 2.896022 2.895670 3.670839 15 H 3.869133 4.812018 3.570717 3.245970 4.369948 16 H 3.318182 3.974046 3.557389 3.762846 4.328178 11 12 13 14 15 11 C 0.000000 12 H 1.083224 0.000000 13 H 1.082434 1.818555 0.000000 14 C 1.381771 2.147022 2.149758 0.000000 15 H 2.149452 3.082169 2.495693 1.083159 0.000000 16 H 2.145420 2.484050 3.083529 1.083689 1.817210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349478 -1.413549 0.515113 2 1 0 -0.218546 -2.482790 0.412977 3 1 0 -0.050430 -1.035305 1.488187 4 6 0 -1.242299 -0.729448 -0.285035 5 1 0 -1.815929 -1.261692 -1.043247 6 6 0 -1.270294 0.681145 -0.290828 7 1 0 -1.863101 1.184251 -1.054266 8 6 0 -0.410825 1.406243 0.508364 9 1 0 -0.095313 1.045870 1.482423 10 1 0 -0.316208 2.478096 0.396900 11 6 0 1.446823 0.715301 -0.248242 12 1 0 1.278971 1.273214 -1.161441 13 1 0 1.961927 1.272054 0.523999 14 6 0 1.460724 -0.666360 -0.258820 15 1 0 2.005048 -1.223087 0.494173 16 1 0 1.305677 -1.210599 -1.183021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3938701 3.8748329 2.4608857 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0672812645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.000919 0.000639 0.016797 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112879026259 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538273 -0.000004372 -0.000050990 2 1 0.000147385 0.000045081 0.000082524 3 1 0.000288448 0.000047381 0.000248553 4 6 -0.000380021 -0.000744765 0.000298494 5 1 0.000029445 -0.000001499 0.000054560 6 6 -0.000716116 0.000273822 -0.000005434 7 1 0.000040602 0.000051966 0.000068032 8 6 0.000919113 0.000298725 0.000061681 9 1 0.000185630 0.000127819 0.000132314 10 1 -0.000008563 0.000010132 0.000064410 11 6 -0.000781691 -0.001210834 -0.000468689 12 1 -0.000027894 -0.000020706 -0.000042998 13 1 0.000051429 0.000046193 -0.000022584 14 6 0.000035290 0.001245905 -0.000212938 15 1 -0.000134384 -0.000168489 -0.000186042 16 1 -0.000186947 0.000003641 -0.000020893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245905 RMS 0.000378867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841347 RMS 0.000214828 Search for a saddle point. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09297 -0.00146 0.00542 0.00897 0.01177 Eigenvalues --- 0.01318 0.01784 0.01902 0.01985 0.02254 Eigenvalues --- 0.02361 0.02655 0.03041 0.03195 0.03869 Eigenvalues --- 0.04238 0.04750 0.05609 0.06242 0.07370 Eigenvalues --- 0.08295 0.08653 0.09414 0.10623 0.10738 Eigenvalues --- 0.11289 0.11684 0.13729 0.23106 0.24875 Eigenvalues --- 0.25366 0.26226 0.26959 0.27171 0.27381 Eigenvalues --- 0.27680 0.27806 0.28165 0.41002 0.66118 Eigenvalues --- 0.67703 0.71908 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D6 D31 1 0.46600 0.28958 0.25444 -0.24835 0.22201 D5 D36 A16 D34 D12 1 -0.20686 0.20477 0.19892 -0.19525 0.18699 RFO step: Lambda0=8.715857425D-06 Lambda=-1.48535612D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.08929037 RMS(Int)= 0.00492804 Iteration 2 RMS(Cart)= 0.00508625 RMS(Int)= 0.00160342 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00160338 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04480 0.00002 0.00000 0.00177 0.00177 2.04657 R2 2.05222 0.00002 0.00000 0.00647 0.00634 2.05856 R3 2.60848 0.00049 0.00000 -0.00092 -0.00019 2.60829 R4 4.32921 -0.00039 0.00000 -0.16181 -0.16077 4.16844 R5 2.05904 0.00002 0.00000 -0.00134 -0.00134 2.05770 R6 2.66618 -0.00054 0.00000 0.00453 0.00503 2.67121 R7 2.05917 0.00000 0.00000 0.00146 0.00146 2.06064 R8 2.60697 0.00046 0.00000 -0.01004 -0.01023 2.59674 R9 2.05121 0.00016 0.00000 0.00042 0.00146 2.05267 R10 2.04427 -0.00001 0.00000 -0.00287 -0.00287 2.04140 R11 4.00903 -0.00043 0.00000 0.10965 0.10902 4.11805 R12 4.42481 -0.00037 0.00000 0.09482 0.09228 4.51709 R13 4.31006 -0.00013 0.00000 0.11329 0.11433 4.42438 R14 2.04700 -0.00003 0.00000 -0.00475 -0.00475 2.04225 R15 2.04550 0.00006 0.00000 -0.00239 -0.00106 2.04444 R16 2.61117 0.00084 0.00000 -0.00195 -0.00244 2.60873 R17 2.04687 -0.00027 0.00000 -0.00154 -0.00197 2.04490 R18 2.04788 0.00004 0.00000 0.00213 0.00213 2.05000 A1 1.97733 0.00010 0.00000 0.00018 -0.00059 1.97674 A2 2.10980 0.00000 0.00000 -0.00207 -0.00179 2.10801 A3 2.12339 -0.00014 0.00000 -0.00635 -0.00582 2.11757 A4 1.39970 0.00018 0.00000 0.12356 0.12550 1.52520 A5 2.09648 0.00010 0.00000 0.00482 0.00514 2.10162 A6 2.10681 -0.00019 0.00000 -0.01026 -0.01136 2.09545 A7 2.06584 0.00008 0.00000 0.00308 0.00345 2.06929 A8 2.06608 -0.00007 0.00000 -0.00696 -0.00653 2.05955 A9 2.10686 0.00001 0.00000 0.00218 0.00034 2.10720 A10 2.09686 0.00004 0.00000 0.00190 0.00296 2.09982 A11 2.12522 0.00003 0.00000 -0.00421 -0.00442 2.12080 A12 2.11248 -0.00016 0.00000 0.00329 0.00299 2.11547 A13 1.73933 0.00002 0.00000 -0.02040 -0.01964 1.71969 A14 1.97795 0.00010 0.00000 0.02003 0.01944 1.99739 A15 1.78172 0.00009 0.00000 -0.02584 -0.02605 1.75567 A16 1.42242 -0.00004 0.00000 -0.04938 -0.05003 1.37239 A17 1.56803 -0.00017 0.00000 0.01730 0.02092 1.58894 A18 1.56553 0.00011 0.00000 -0.05010 -0.04997 1.51556 A19 1.91474 0.00022 0.00000 -0.00280 -0.00872 1.90602 A20 2.03570 -0.00007 0.00000 0.02334 0.02236 2.05807 A21 1.72486 0.00005 0.00000 -0.06376 -0.06562 1.65924 A22 1.99355 0.00003 0.00000 -0.00013 -0.00053 1.99302 A23 2.10611 0.00015 0.00000 0.00918 0.00894 2.11505 A24 2.11179 -0.00025 0.00000 0.00478 0.00555 2.11733 A25 2.11026 -0.00015 0.00000 -0.01061 -0.00971 2.10055 A26 2.10280 0.00014 0.00000 0.00369 0.00410 2.10690 A27 1.98957 0.00004 0.00000 0.00069 -0.00009 1.98948 A28 1.37823 -0.00051 0.00000 -0.00699 -0.01022 1.36800 D1 1.38950 -0.00043 0.00000 -0.00459 -0.00234 1.38716 D2 -2.14960 -0.00053 0.00000 -0.02640 -0.02333 -2.17293 D3 -0.01718 -0.00011 0.00000 -0.01711 -0.01690 -0.03409 D4 -2.97651 0.00000 0.00000 -0.00228 -0.00029 -2.97680 D5 -2.73159 -0.00003 0.00000 0.00594 0.00548 -2.72611 D6 0.59226 0.00008 0.00000 0.02077 0.02210 0.61436 D7 0.88187 -0.00038 0.00000 -0.12208 -0.12232 0.75955 D8 2.96071 -0.00019 0.00000 -0.05778 -0.06011 2.90060 D9 -0.00607 -0.00003 0.00000 -0.03930 -0.04064 -0.04671 D10 -0.00175 -0.00009 0.00000 -0.04342 -0.04401 -0.04576 D11 -2.96853 0.00007 0.00000 -0.02494 -0.02455 -2.99308 D12 -0.58282 -0.00022 0.00000 0.02975 0.02824 -0.55459 D13 2.97114 -0.00018 0.00000 -0.03058 -0.03272 2.93841 D14 1.04252 -0.00024 0.00000 0.01441 0.01181 1.05432 D15 2.73666 -0.00005 0.00000 0.04944 0.04910 2.78576 D16 0.00744 -0.00001 0.00000 -0.01090 -0.01186 -0.00442 D17 -1.92119 -0.00006 0.00000 0.03410 0.03267 -1.88852 D18 2.13333 0.00007 0.00000 0.01141 0.00709 2.14042 D19 -1.39156 -0.00003 0.00000 0.06434 0.06108 -1.33048 D20 1.24691 -0.00016 0.00000 -0.13667 -0.13569 1.11122 D21 -3.04271 -0.00013 0.00000 -0.13665 -0.13658 3.10390 D22 -0.89534 -0.00030 0.00000 -0.15333 -0.15225 -1.04759 D23 -0.93195 -0.00003 0.00000 -0.12328 -0.12331 -1.05525 D24 1.06162 0.00000 0.00000 -0.12327 -0.12420 0.93743 D25 -3.07420 -0.00017 0.00000 -0.13995 -0.13986 3.06912 D26 2.16567 -0.00007 0.00000 -0.15446 -0.15409 2.01158 D27 -1.80353 -0.00004 0.00000 0.12392 0.12637 -1.67715 D28 1.78364 -0.00012 0.00000 0.14005 0.14104 1.92469 D29 -1.34585 0.00000 0.00000 0.08086 0.08060 -1.26524 D30 2.24133 -0.00009 0.00000 0.09700 0.09527 2.33660 D31 2.69830 -0.00005 0.00000 0.09947 0.10146 2.79977 D32 0.00229 -0.00013 0.00000 0.11560 0.11613 0.11842 D33 -0.02252 0.00013 0.00000 0.06087 0.06016 0.03764 D34 -2.71853 0.00005 0.00000 0.07700 0.07483 -2.64370 D35 1.57555 -0.00009 0.00000 0.06182 0.05769 1.63324 D36 -1.98472 0.00001 0.00000 0.04761 0.04517 -1.93955 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.284030 0.001800 NO RMS Displacement 0.089057 0.001200 NO Predicted change in Energy=-3.734492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833172 0.394064 0.092867 2 1 0 -1.050187 1.444319 0.243704 3 1 0 -0.433271 0.175216 -0.896500 4 6 0 -1.476383 -0.574098 0.837195 5 1 0 -2.189551 -0.291923 1.610139 6 6 0 -1.044879 -1.918691 0.774129 7 1 0 -1.412677 -2.610539 1.532504 8 6 0 -0.021471 -2.289175 -0.064696 9 1 0 0.147786 -1.784114 -1.011351 10 1 0 0.439406 -3.263262 0.010897 11 6 0 1.552286 -1.035394 0.772052 12 1 0 1.499965 -1.563814 1.713312 13 1 0 2.215346 -1.487123 0.046286 14 6 0 1.177444 0.289626 0.674401 15 1 0 1.516542 0.894005 -0.156688 16 1 0 0.925602 0.861060 1.561454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082997 0.000000 3 H 1.089341 1.814187 0.000000 4 C 1.380247 2.146598 2.157604 0.000000 5 H 2.147663 2.485926 3.096124 1.088887 0.000000 6 C 2.420284 3.404588 2.747638 1.413543 2.157675 7 H 3.381719 4.270162 3.823577 2.152814 2.446537 8 C 2.807750 3.884887 2.633382 2.423152 3.390377 9 H 2.631737 3.665118 2.046899 2.742113 3.816017 10 H 3.873269 4.943118 3.661703 3.403618 4.277598 11 C 2.862700 3.633318 2.862181 3.064290 3.905955 12 H 3.450022 4.208549 3.684121 3.256649 3.903956 13 H 3.582527 4.392726 3.266097 3.884329 4.824651 14 C 2.095630 2.545812 2.252826 2.795589 3.542663 15 H 2.415238 2.655421 2.205845 3.478610 4.273550 16 H 2.338400 2.445485 2.891099 2.890287 3.322035 6 7 8 9 10 6 C 0.000000 7 H 1.090442 0.000000 8 C 1.374136 2.142377 0.000000 9 H 2.151394 3.096647 1.086227 0.000000 10 H 2.143244 2.484260 1.080263 1.821514 0.000000 11 C 2.743261 3.442438 2.179180 2.390341 2.604084 12 H 2.735732 3.100292 2.449945 3.049707 2.628902 13 H 3.368244 4.078414 2.378856 2.341283 2.511948 14 C 3.134538 3.981963 2.938346 2.863975 3.688895 15 H 3.916447 4.869859 3.536465 3.126702 4.297811 16 H 3.497098 4.185737 3.669509 3.771110 4.432905 11 12 13 14 15 11 C 0.000000 12 H 1.080711 0.000000 13 H 1.081870 1.815662 0.000000 14 C 1.380478 2.149091 2.151419 0.000000 15 H 2.141592 3.088373 2.489839 1.082114 0.000000 16 H 2.147656 2.496591 3.077846 1.084816 1.817225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112347 -1.438103 0.464466 2 1 0 0.184453 -2.472857 0.345812 3 1 0 0.154684 -1.022631 1.435415 4 6 0 -1.145449 -0.909479 -0.282754 5 1 0 -1.656268 -1.519391 -1.026223 6 6 0 -1.391701 0.482342 -0.265545 7 1 0 -2.052427 0.894857 -1.028655 8 6 0 -0.646912 1.317461 0.532023 9 1 0 -0.245967 0.984064 1.484902 10 1 0 -0.696208 2.390633 0.418714 11 6 0 1.316753 0.914212 -0.322516 12 1 0 1.008324 1.323026 -1.274186 13 1 0 1.703254 1.648870 0.371270 14 6 0 1.606517 -0.428111 -0.181357 15 1 0 2.202150 -0.774129 0.653187 16 1 0 1.636836 -1.082371 -1.046140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4605041 3.7558502 2.4173466 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7681964005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996741 0.004381 -0.001150 -0.080535 Ang= 9.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113893613468 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008694406 0.000247428 -0.004618196 2 1 0.000376751 -0.000320839 0.000235528 3 1 -0.001303695 0.000245149 0.000397580 4 6 0.004791755 0.006184675 -0.000381412 5 1 0.000282282 0.000013167 0.000100098 6 6 0.002667757 -0.002350329 0.000600524 7 1 -0.000607011 -0.000344010 -0.000581338 8 6 -0.002777041 -0.001812952 0.000465783 9 1 0.001668129 -0.000621715 0.001144748 10 1 -0.000258582 -0.000436097 -0.001176967 11 6 0.001996169 0.006796239 -0.001015505 12 1 -0.000741015 -0.000340819 0.000201452 13 1 -0.001130584 -0.000401224 -0.000607991 14 6 0.006465973 -0.006829880 0.006496615 15 1 -0.001255420 0.000596105 -0.000780203 16 1 -0.001481061 -0.000624898 -0.000480716 ------------------------------------------------------------------- Cartesian Forces: Max 0.008694406 RMS 0.002819379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364003 RMS 0.001656288 Search for a saddle point. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09303 0.00134 0.00716 0.00977 0.01181 Eigenvalues --- 0.01352 0.01869 0.01912 0.01986 0.02260 Eigenvalues --- 0.02360 0.02665 0.03054 0.03216 0.03874 Eigenvalues --- 0.04238 0.04755 0.05622 0.06292 0.07702 Eigenvalues --- 0.08338 0.08654 0.09412 0.10612 0.10780 Eigenvalues --- 0.11286 0.11674 0.13719 0.23091 0.24906 Eigenvalues --- 0.25370 0.26234 0.26974 0.27172 0.27393 Eigenvalues --- 0.27680 0.27810 0.28174 0.41131 0.66080 Eigenvalues --- 0.67722 0.71905 Eigenvectors required to have negative eigenvalues: R11 A4 D31 D2 D6 1 0.48794 0.31705 0.24460 0.24366 -0.24089 D36 D5 D12 A16 D34 1 0.21305 -0.20382 0.19178 0.18121 -0.17544 RFO step: Lambda0=6.621969123D-04 Lambda=-2.32437330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05373918 RMS(Int)= 0.00144113 Iteration 2 RMS(Cart)= 0.00179944 RMS(Int)= 0.00045596 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00045596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04657 -0.00035 0.00000 -0.00137 -0.00137 2.04520 R2 2.05856 -0.00178 0.00000 -0.00761 -0.00738 2.05118 R3 2.60829 -0.00341 0.00000 -0.00038 0.00017 2.60846 R4 4.16844 0.00289 0.00000 0.12644 0.12689 4.29534 R5 2.05770 -0.00011 0.00000 0.00120 0.00120 2.05890 R6 2.67121 0.00486 0.00000 -0.00448 -0.00427 2.66694 R7 2.06064 0.00002 0.00000 -0.00211 -0.00211 2.05852 R8 2.59674 -0.00084 0.00000 0.01053 0.01018 2.60692 R9 2.05267 -0.00122 0.00000 -0.00024 -0.00021 2.05246 R10 2.04140 0.00020 0.00000 0.00264 0.00264 2.04404 R11 4.11805 0.00125 0.00000 -0.11782 -0.11821 3.99984 R12 4.51709 0.00100 0.00000 -0.06632 -0.06668 4.45041 R13 4.42438 -0.00065 0.00000 -0.05248 -0.05239 4.37200 R14 2.04225 0.00038 0.00000 0.00574 0.00574 2.04799 R15 2.04444 0.00010 0.00000 0.00020 0.00056 2.04500 R16 2.60873 -0.00536 0.00000 0.00299 0.00277 2.61149 R17 2.04490 0.00252 0.00000 0.00203 0.00154 2.04644 R18 2.05000 -0.00038 0.00000 -0.00241 -0.00241 2.04759 A1 1.97674 -0.00067 0.00000 -0.00080 -0.00122 1.97551 A2 2.10801 0.00040 0.00000 0.00099 0.00067 2.10868 A3 2.11757 0.00144 0.00000 0.00927 0.00972 2.12729 A4 1.52520 -0.00158 0.00000 -0.10034 -0.09929 1.42591 A5 2.10162 -0.00069 0.00000 -0.00460 -0.00482 2.09680 A6 2.09545 0.00188 0.00000 0.01113 0.01138 2.10683 A7 2.06929 -0.00097 0.00000 -0.00330 -0.00353 2.06576 A8 2.05955 0.00071 0.00000 0.00870 0.00892 2.06847 A9 2.10720 -0.00046 0.00000 -0.00536 -0.00603 2.10116 A10 2.09982 -0.00009 0.00000 -0.00102 -0.00069 2.09912 A11 2.12080 -0.00009 0.00000 0.00010 -0.00047 2.12033 A12 2.11547 0.00141 0.00000 0.00093 0.00068 2.11615 A13 1.71969 -0.00058 0.00000 0.00787 0.00757 1.72726 A14 1.99739 -0.00118 0.00000 -0.01919 -0.01989 1.97750 A15 1.75567 -0.00019 0.00000 0.02526 0.02536 1.78103 A16 1.37239 0.00046 0.00000 0.00295 0.00264 1.37504 A17 1.58894 0.00030 0.00000 0.00512 0.00615 1.59510 A18 1.51556 -0.00061 0.00000 0.03409 0.03417 1.54973 A19 1.90602 -0.00077 0.00000 0.00607 0.00439 1.91040 A20 2.05807 -0.00016 0.00000 0.01008 0.01010 2.06816 A21 1.65924 0.00054 0.00000 0.02959 0.02910 1.68833 A22 1.99302 -0.00017 0.00000 -0.00310 -0.00363 1.98939 A23 2.11505 -0.00136 0.00000 -0.01487 -0.01515 2.09990 A24 2.11733 0.00193 0.00000 0.00207 0.00201 2.11935 A25 2.10055 0.00120 0.00000 0.00872 0.00868 2.10922 A26 2.10690 -0.00061 0.00000 -0.00284 -0.00275 2.10415 A27 1.98948 -0.00003 0.00000 0.00074 0.00072 1.99020 A28 1.36800 0.00449 0.00000 0.02934 0.02800 1.39601 D1 1.38716 0.00228 0.00000 0.01199 0.01216 1.39931 D2 -2.17293 0.00521 0.00000 0.03519 0.03532 -2.13762 D3 -0.03409 0.00203 0.00000 0.02646 0.02645 -0.00763 D4 -2.97680 0.00089 0.00000 0.00793 0.00822 -2.96858 D5 -2.72611 -0.00090 0.00000 0.00174 0.00177 -2.72434 D6 0.61436 -0.00204 0.00000 -0.01679 -0.01646 0.59790 D7 0.75955 0.00326 0.00000 0.06013 0.06048 0.82003 D8 2.90060 0.00235 0.00000 0.07228 0.07189 2.97249 D9 -0.04671 0.00145 0.00000 0.05896 0.05878 0.01207 D10 -0.04576 0.00120 0.00000 0.05427 0.05416 0.00840 D11 -2.99308 0.00031 0.00000 0.04096 0.04106 -2.95202 D12 -0.55459 0.00176 0.00000 -0.03211 -0.03243 -0.58702 D13 2.93841 0.00151 0.00000 0.03394 0.03345 2.97187 D14 1.05432 0.00164 0.00000 -0.00264 -0.00317 1.05115 D15 2.78576 0.00076 0.00000 -0.04679 -0.04682 2.73894 D16 -0.00442 0.00051 0.00000 0.01926 0.01907 0.01464 D17 -1.88852 0.00064 0.00000 -0.01732 -0.01756 -1.90608 D18 2.14042 -0.00077 0.00000 0.01296 0.01161 2.15204 D19 -1.33048 -0.00006 0.00000 -0.04543 -0.04592 -1.37641 D20 1.11122 0.00124 0.00000 0.05920 0.05943 1.17065 D21 3.10390 0.00106 0.00000 0.05566 0.05581 -3.12348 D22 -1.04759 0.00278 0.00000 0.07165 0.07215 -0.97544 D23 -1.05525 -0.00002 0.00000 0.04785 0.04784 -1.00741 D24 0.93743 -0.00020 0.00000 0.04431 0.04422 0.98165 D25 3.06912 0.00153 0.00000 0.06030 0.06057 3.12969 D26 2.01158 0.00077 0.00000 0.06847 0.06841 2.07999 D27 -1.67715 0.00080 0.00000 -0.04989 -0.04923 -1.72639 D28 1.92469 -0.00060 0.00000 -0.06677 -0.06655 1.85814 D29 -1.26524 0.00111 0.00000 -0.02412 -0.02397 -1.28921 D30 2.33660 -0.00029 0.00000 -0.04100 -0.04128 2.29532 D31 2.79977 0.00164 0.00000 -0.05320 -0.05245 2.74732 D32 0.11842 0.00024 0.00000 -0.07009 -0.06976 0.04866 D33 0.03764 0.00039 0.00000 -0.00231 -0.00235 0.03529 D34 -2.64370 -0.00102 0.00000 -0.01919 -0.01967 -2.66337 D35 1.63324 0.00029 0.00000 -0.02999 -0.03070 1.60254 D36 -1.93955 0.00143 0.00000 -0.01525 -0.01548 -1.95503 Item Value Threshold Converged? Maximum Force 0.005364 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.163318 0.001800 NO RMS Displacement 0.054399 0.001200 NO Predicted change in Energy=-9.611625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844026 0.402893 0.032924 2 1 0 -1.049266 1.456291 0.172716 3 1 0 -0.481736 0.166473 -0.962577 4 6 0 -1.443424 -0.546934 0.835346 5 1 0 -2.127619 -0.241806 1.626440 6 6 0 -1.023631 -1.893719 0.794631 7 1 0 -1.404565 -2.580215 1.549774 8 6 0 0.004814 -2.279168 -0.040124 9 1 0 0.160304 -1.805157 -1.004897 10 1 0 0.442039 -3.266238 0.027080 11 6 0 1.544448 -1.059450 0.748488 12 1 0 1.540580 -1.611750 1.680936 13 1 0 2.215308 -1.462662 0.001195 14 6 0 1.144510 0.263036 0.719423 15 1 0 1.468804 0.923928 -0.074797 16 1 0 0.866249 0.774637 1.633149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082271 0.000000 3 H 1.085436 1.809588 0.000000 4 C 1.380337 2.146473 2.160166 0.000000 5 H 2.145353 2.481872 3.094936 1.089521 0.000000 6 C 2.426291 3.407346 2.761489 1.411281 2.153953 7 H 3.393224 4.279708 3.835076 2.155493 2.448845 8 C 2.814129 3.887163 2.658723 2.421668 3.387558 9 H 2.638416 3.672448 2.073965 2.746190 3.821333 10 H 3.887997 4.954541 3.690025 3.406300 4.278818 11 C 2.890551 3.658936 2.921652 3.032753 3.863083 12 H 3.530025 4.288928 3.773593 3.279197 3.916044 13 H 3.583410 4.382596 3.294994 3.862730 4.795094 14 C 2.108344 2.556443 2.341608 2.714202 3.432837 15 H 2.373239 2.585604 2.272994 3.387162 4.145769 16 H 2.371487 2.503341 2.987427 2.778062 3.161716 6 7 8 9 10 6 C 0.000000 7 H 1.089324 0.000000 8 C 1.379524 2.145868 0.000000 9 H 2.155887 3.094490 1.086117 0.000000 10 H 2.149682 2.489813 1.081661 1.810831 0.000000 11 C 2.700586 3.413423 2.116623 2.355057 2.570146 12 H 2.727676 3.103063 2.401265 3.025933 2.584446 13 H 3.362451 4.092737 2.356836 2.313561 2.529435 14 C 3.059099 3.907856 2.887667 2.866944 3.664503 15 H 3.860994 4.813990 3.521974 3.166254 4.315336 16 H 3.375631 4.051984 3.587149 3.756725 4.368991 11 12 13 14 15 11 C 0.000000 12 H 1.083748 0.000000 13 H 1.082165 1.816320 0.000000 14 C 1.381942 2.143875 2.154181 0.000000 15 H 2.148793 3.085031 2.501771 1.082927 0.000000 16 H 2.146264 2.480292 3.080380 1.083540 1.817262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311039 -1.428303 0.501507 2 1 0 -0.138590 -2.489571 0.377886 3 1 0 -0.038652 -1.062935 1.486638 4 6 0 -1.215926 -0.760906 -0.299173 5 1 0 -1.762965 -1.299092 -1.072581 6 6 0 -1.290997 0.648277 -0.282319 7 1 0 -1.898680 1.145734 -1.037226 8 6 0 -0.448626 1.382347 0.526778 9 1 0 -0.123058 1.009301 1.493469 10 1 0 -0.383701 2.458520 0.439459 11 6 0 1.407232 0.761013 -0.279342 12 1 0 1.196993 1.260788 -1.217709 13 1 0 1.906938 1.385715 0.449440 14 6 0 1.493513 -0.617244 -0.227118 15 1 0 2.039788 -1.109724 0.567727 16 1 0 1.396986 -1.209839 -1.129100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972499 3.8781035 2.4679512 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1064665828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997907 -0.005094 0.001655 0.064449 Ang= -7.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112985298999 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001156069 0.001005512 0.000485629 2 1 -0.000203746 0.000041324 -0.000108340 3 1 0.000407259 -0.000355569 0.000265450 4 6 -0.000671183 -0.001553705 0.000234296 5 1 0.000005670 0.000007397 0.000015841 6 6 -0.001180334 0.001417986 0.000619784 7 1 -0.000046183 0.000047987 0.000040225 8 6 0.001678628 0.000181228 -0.000053969 9 1 0.000678489 -0.000002662 0.000314505 10 1 -0.000175262 -0.000049480 0.000215485 11 6 -0.000630460 -0.001949221 -0.000783296 12 1 0.000077172 -0.000209065 -0.000151301 13 1 -0.000074118 0.000402483 -0.000464310 14 6 -0.000688942 0.001215763 -0.000551053 15 1 0.000247394 -0.000024411 0.000006016 16 1 -0.000580454 -0.000175566 -0.000084963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949221 RMS 0.000664056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528954 RMS 0.000368269 Search for a saddle point. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09109 0.00178 0.00786 0.00995 0.01169 Eigenvalues --- 0.01427 0.01872 0.01914 0.02099 0.02324 Eigenvalues --- 0.02371 0.02652 0.03055 0.03263 0.03882 Eigenvalues --- 0.04239 0.04749 0.05621 0.06338 0.07901 Eigenvalues --- 0.08592 0.08692 0.09419 0.10635 0.10787 Eigenvalues --- 0.11291 0.11684 0.13741 0.23084 0.24918 Eigenvalues --- 0.25365 0.26230 0.26984 0.27171 0.27395 Eigenvalues --- 0.27682 0.27809 0.28180 0.41261 0.66121 Eigenvalues --- 0.67736 0.72015 Eigenvectors required to have negative eigenvalues: R11 A4 D31 D2 D6 1 0.51036 0.31715 0.24466 0.23777 -0.23298 D36 D5 D12 A16 D27 1 0.20250 -0.19833 0.19486 0.17912 0.17416 RFO step: Lambda0=2.788726775D-05 Lambda=-3.77019837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05112958 RMS(Int)= 0.00179049 Iteration 2 RMS(Cart)= 0.00181369 RMS(Int)= 0.00054986 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00054986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04520 0.00006 0.00000 -0.00085 -0.00085 2.04434 R2 2.05118 0.00032 0.00000 0.00249 0.00242 2.05360 R3 2.60846 0.00075 0.00000 -0.00172 -0.00155 2.60691 R4 4.29534 -0.00066 0.00000 0.01316 0.01352 4.30886 R5 2.05890 0.00001 0.00000 0.00015 0.00015 2.05904 R6 2.66694 -0.00093 0.00000 0.00079 0.00088 2.66782 R7 2.05852 0.00001 0.00000 0.00130 0.00130 2.05982 R8 2.60692 0.00153 0.00000 -0.00132 -0.00139 2.60553 R9 2.05246 0.00031 0.00000 -0.00211 -0.00142 2.05104 R10 2.04404 -0.00001 0.00000 -0.00012 -0.00012 2.04393 R11 3.99984 -0.00099 0.00000 0.02928 0.02903 4.02887 R12 4.45041 -0.00072 0.00000 -0.04030 -0.04153 4.40888 R13 4.37200 -0.00026 0.00000 -0.07443 -0.07374 4.29826 R14 2.04799 -0.00002 0.00000 -0.00207 -0.00207 2.04591 R15 2.04500 0.00020 0.00000 0.00057 0.00084 2.04584 R16 2.61149 0.00119 0.00000 -0.00173 -0.00182 2.60967 R17 2.04644 -0.00016 0.00000 0.00038 0.00027 2.04670 R18 2.04759 -0.00001 0.00000 0.00033 0.00033 2.04792 A1 1.97551 0.00032 0.00000 0.00493 0.00476 1.98027 A2 2.10868 0.00016 0.00000 0.00348 0.00361 2.11229 A3 2.12729 -0.00064 0.00000 -0.00894 -0.00880 2.11850 A4 1.42591 0.00017 0.00000 -0.00300 -0.00248 1.42344 A5 2.09680 0.00007 0.00000 0.00037 0.00053 2.09733 A6 2.10683 -0.00023 0.00000 -0.00084 -0.00130 2.10552 A7 2.06576 0.00014 0.00000 -0.00013 0.00007 2.06583 A8 2.06847 -0.00026 0.00000 -0.00631 -0.00612 2.06235 A9 2.10116 0.00029 0.00000 0.01157 0.01088 2.11204 A10 2.09912 -0.00003 0.00000 -0.00378 -0.00338 2.09575 A11 2.12033 0.00016 0.00000 0.00861 0.00868 2.12900 A12 2.11615 -0.00011 0.00000 -0.00521 -0.00513 2.11102 A13 1.72726 -0.00004 0.00000 0.02160 0.02180 1.74905 A14 1.97750 -0.00008 0.00000 0.00263 0.00243 1.97993 A15 1.78103 0.00012 0.00000 -0.00338 -0.00331 1.77772 A16 1.37504 0.00004 0.00000 0.07068 0.07059 1.44563 A17 1.59510 -0.00028 0.00000 -0.04667 -0.04518 1.54992 A18 1.54973 0.00039 0.00000 0.02530 0.02491 1.57464 A19 1.91040 -0.00007 0.00000 0.00502 0.00340 1.91381 A20 2.06816 -0.00014 0.00000 -0.05028 -0.05087 2.01730 A21 1.68833 -0.00007 0.00000 0.04247 0.04208 1.73042 A22 1.98939 0.00003 0.00000 0.00673 0.00687 1.99626 A23 2.09990 0.00018 0.00000 0.01145 0.01115 2.11105 A24 2.11935 -0.00023 0.00000 -0.01156 -0.01120 2.10815 A25 2.10922 -0.00028 0.00000 -0.00031 0.00010 2.10932 A26 2.10415 0.00008 0.00000 0.00044 0.00046 2.10462 A27 1.99020 0.00018 0.00000 0.00139 0.00116 1.99136 A28 1.39601 -0.00082 0.00000 -0.02810 -0.02925 1.36676 D1 1.39931 -0.00016 0.00000 -0.01452 -0.01383 1.38548 D2 -2.13762 -0.00053 0.00000 -0.01485 -0.01385 -2.15147 D3 -0.00763 -0.00036 0.00000 -0.01826 -0.01823 -0.02586 D4 -2.96858 -0.00027 0.00000 -0.01439 -0.01377 -2.98235 D5 -2.72434 0.00003 0.00000 -0.01792 -0.01815 -2.74250 D6 0.59790 0.00012 0.00000 -0.01405 -0.01370 0.58420 D7 0.82003 0.00009 0.00000 0.07661 0.07633 0.89636 D8 2.97249 -0.00023 0.00000 -0.02481 -0.02563 2.94686 D9 0.01207 -0.00025 0.00000 -0.03358 -0.03407 -0.02200 D10 0.00840 -0.00014 0.00000 -0.02105 -0.02130 -0.01290 D11 -2.95202 -0.00015 0.00000 -0.02983 -0.02975 -2.98177 D12 -0.58702 -0.00018 0.00000 0.01713 0.01665 -0.57037 D13 2.97187 -0.00007 0.00000 -0.00082 -0.00149 2.97038 D14 1.05115 -0.00015 0.00000 -0.00982 -0.01071 1.04043 D15 2.73894 -0.00017 0.00000 0.00842 0.00829 2.74723 D16 0.01464 -0.00006 0.00000 -0.00953 -0.00985 0.00479 D17 -1.90608 -0.00014 0.00000 -0.01853 -0.01908 -1.92515 D18 2.15204 -0.00003 0.00000 -0.02247 -0.02374 2.12830 D19 -1.37641 -0.00014 0.00000 -0.00773 -0.00867 -1.38508 D20 1.17065 0.00007 0.00000 0.08887 0.08937 1.26002 D21 -3.12348 0.00011 0.00000 0.09661 0.09658 -3.02689 D22 -0.97544 0.00001 0.00000 0.09547 0.09561 -0.87983 D23 -1.00741 0.00016 0.00000 0.08766 0.08791 -0.91950 D24 0.98165 0.00020 0.00000 0.09540 0.09512 1.07677 D25 3.12969 0.00010 0.00000 0.09426 0.09415 -3.05935 D26 2.07999 0.00038 0.00000 0.10541 0.10538 2.18536 D27 -1.72639 -0.00043 0.00000 -0.09502 -0.09378 -1.82016 D28 1.85814 -0.00041 0.00000 -0.09940 -0.09863 1.75951 D29 -1.28921 -0.00025 0.00000 -0.06839 -0.06870 -1.35791 D30 2.29532 -0.00023 0.00000 -0.07277 -0.07355 2.22177 D31 2.74732 -0.00012 0.00000 -0.04527 -0.04457 2.70275 D32 0.04866 -0.00010 0.00000 -0.04966 -0.04942 -0.00076 D33 0.03529 -0.00009 0.00000 -0.06506 -0.06536 -0.03008 D34 -2.66337 -0.00007 0.00000 -0.06944 -0.07021 -2.73358 D35 1.60254 0.00026 0.00000 -0.02597 -0.02699 1.57555 D36 -1.95503 0.00023 0.00000 -0.02204 -0.02258 -1.97761 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.175140 0.001800 NO RMS Displacement 0.051072 0.001200 NO Predicted change in Energy=-2.021128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838575 0.405253 0.027309 2 1 0 -1.058269 1.458918 0.136214 3 1 0 -0.434044 0.146133 -0.947457 4 6 0 -1.461080 -0.536519 0.820167 5 1 0 -2.169056 -0.224663 1.587462 6 6 0 -1.034739 -1.882299 0.808130 7 1 0 -1.422796 -2.551805 1.575790 8 6 0 -0.006015 -2.294243 -0.012291 9 1 0 0.169910 -1.843840 -0.983992 10 1 0 0.425286 -3.280938 0.089045 11 6 0 1.570571 -1.051254 0.705152 12 1 0 1.605011 -1.652862 1.604604 13 1 0 2.214688 -1.401293 -0.091485 14 6 0 1.145223 0.261987 0.744827 15 1 0 1.469697 0.973836 -0.004189 16 1 0 0.836977 0.713748 1.680419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081821 0.000000 3 H 1.086719 1.813120 0.000000 4 C 1.379518 2.147514 2.155299 0.000000 5 H 2.145006 2.484836 3.094119 1.089599 0.000000 6 C 2.425089 3.408190 2.749084 1.411749 2.154482 7 H 3.388702 4.276816 3.824039 2.152628 2.443897 8 C 2.825244 3.900706 2.648241 2.428949 3.394277 9 H 2.664243 3.697498 2.079925 2.761197 3.834693 10 H 3.897327 4.966829 3.682065 3.409509 4.279799 11 C 2.895663 3.679056 2.860653 3.077188 3.930208 12 H 3.562977 4.351138 3.729229 3.355961 4.035298 13 H 3.549666 4.352574 3.184807 3.884613 4.839477 14 C 2.114429 2.580394 2.317614 2.726922 3.454173 15 H 2.377477 2.577912 2.280148 3.398557 4.148527 16 H 2.373903 2.555740 2.973788 2.753955 3.150475 6 7 8 9 10 6 C 0.000000 7 H 1.090012 0.000000 8 C 1.378790 2.143736 0.000000 9 H 2.159713 3.096839 1.085365 0.000000 10 H 2.145914 2.481421 1.081599 1.811595 0.000000 11 C 2.736582 3.459755 2.131988 2.333078 2.581231 12 H 2.766820 3.158566 2.370891 2.965943 2.517796 13 H 3.405797 4.163505 2.394818 2.274540 2.601464 14 C 3.058465 3.899057 2.903944 2.893883 3.674326 15 H 3.884530 4.826282 3.585824 3.254037 4.382076 16 H 3.317178 3.972575 3.553015 3.753042 4.319661 11 12 13 14 15 11 C 0.000000 12 H 1.082651 0.000000 13 H 1.082611 1.819811 0.000000 14 C 1.380977 2.148783 2.147015 0.000000 15 H 2.148099 3.083192 2.490757 1.083069 0.000000 16 H 2.145818 2.489270 3.084012 1.083714 1.818210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383075 -1.407017 0.508898 2 1 0 -0.285589 -2.480360 0.415271 3 1 0 -0.050883 -1.024640 1.470351 4 6 0 -1.272614 -0.702717 -0.275802 5 1 0 -1.874595 -1.221253 -1.021433 6 6 0 -1.260720 0.708937 -0.287052 7 1 0 -1.845607 1.222302 -1.050262 8 6 0 -0.380499 1.418218 0.502374 9 1 0 -0.058164 1.055270 1.473139 10 1 0 -0.260810 2.486288 0.380894 11 6 0 1.475403 0.681674 -0.244956 12 1 0 1.311231 1.252108 -1.150376 13 1 0 2.005795 1.218422 0.531338 14 6 0 1.454269 -0.699040 -0.261653 15 1 0 1.990436 -1.271856 0.484970 16 1 0 1.271607 -1.236609 -1.184740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027654 3.8377386 2.4389396 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9197939782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.000919 -0.001915 0.027842 Ang= 3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112906440705 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002968450 -0.001524400 -0.001663319 2 1 0.000652000 -0.000068889 0.000355162 3 1 -0.000040098 0.000537825 0.000127369 4 6 0.001376547 0.002404432 -0.000213659 5 1 0.000108989 -0.000022078 0.000118216 6 6 0.001393225 -0.001906517 -0.001021413 7 1 0.000063412 -0.000030103 0.000012470 8 6 -0.002112645 -0.000431104 0.000083466 9 1 -0.000035597 0.000128148 0.000260464 10 1 0.000065471 -0.000037308 -0.000107658 11 6 -0.000026945 0.002779720 0.000597826 12 1 -0.000029185 0.000052903 0.000082670 13 1 -0.000457547 -0.000439263 0.000011448 14 6 0.003041498 -0.001279371 0.001797423 15 1 -0.000880006 -0.000172636 -0.000333470 16 1 -0.000150670 0.000008643 -0.000106994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041498 RMS 0.001094134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975072 RMS 0.000543268 Search for a saddle point. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09276 0.00269 0.00615 0.00869 0.01134 Eigenvalues --- 0.01419 0.01797 0.01907 0.02151 0.02335 Eigenvalues --- 0.02659 0.02676 0.03090 0.03307 0.03887 Eigenvalues --- 0.04272 0.04850 0.05645 0.06464 0.07929 Eigenvalues --- 0.08685 0.08884 0.09426 0.10685 0.10806 Eigenvalues --- 0.11317 0.11723 0.13767 0.23121 0.24953 Eigenvalues --- 0.25370 0.26236 0.26990 0.27173 0.27403 Eigenvalues --- 0.27684 0.27830 0.28194 0.41392 0.66132 Eigenvalues --- 0.67748 0.72219 Eigenvectors required to have negative eigenvalues: R11 A4 D31 D6 D2 1 0.51311 0.31601 0.23857 -0.23404 0.22889 D12 D5 D36 A16 D34 1 0.20496 -0.19986 0.19815 0.19715 -0.17970 RFO step: Lambda0=8.810223323D-05 Lambda=-1.65479318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01491308 RMS(Int)= 0.00014379 Iteration 2 RMS(Cart)= 0.00014038 RMS(Int)= 0.00004463 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04434 -0.00016 0.00000 0.00027 0.00027 2.04462 R2 2.05360 -0.00073 0.00000 -0.00193 -0.00191 2.05169 R3 2.60691 -0.00123 0.00000 0.00054 0.00058 2.60749 R4 4.30886 0.00087 0.00000 0.00322 0.00325 4.31211 R5 2.05904 0.00001 0.00000 0.00008 0.00008 2.05912 R6 2.66782 0.00138 0.00000 -0.00112 -0.00112 2.66670 R7 2.05982 0.00000 0.00000 -0.00063 -0.00063 2.05919 R8 2.60553 -0.00198 0.00000 0.00168 0.00164 2.60718 R9 2.05104 -0.00049 0.00000 0.00026 0.00033 2.05137 R10 2.04393 0.00005 0.00000 0.00058 0.00058 2.04451 R11 4.02887 0.00121 0.00000 -0.02634 -0.02637 4.00250 R12 4.40888 0.00068 0.00000 0.00925 0.00916 4.41804 R13 4.29826 -0.00019 0.00000 0.01062 0.01068 4.30893 R14 2.04591 0.00004 0.00000 0.00122 0.00122 2.04713 R15 2.04584 -0.00014 0.00000 0.00011 0.00011 2.04595 R16 2.60967 -0.00183 0.00000 0.00127 0.00127 2.61093 R17 2.04670 0.00017 0.00000 -0.00024 -0.00027 2.04643 R18 2.04792 -0.00005 0.00000 -0.00051 -0.00051 2.04741 A1 1.98027 -0.00046 0.00000 -0.00191 -0.00194 1.97833 A2 2.11229 -0.00015 0.00000 -0.00146 -0.00148 2.11081 A3 2.11850 0.00106 0.00000 0.00550 0.00555 2.12404 A4 1.42344 -0.00012 0.00000 -0.01099 -0.01096 1.41248 A5 2.09733 -0.00006 0.00000 -0.00045 -0.00046 2.09687 A6 2.10552 0.00036 0.00000 0.00091 0.00091 2.10644 A7 2.06583 -0.00027 0.00000 -0.00018 -0.00018 2.06565 A8 2.06235 0.00036 0.00000 0.00309 0.00311 2.06546 A9 2.11204 -0.00046 0.00000 -0.00496 -0.00503 2.10701 A10 2.09575 0.00009 0.00000 0.00101 0.00104 2.09679 A11 2.12900 -0.00021 0.00000 -0.00370 -0.00371 2.12529 A12 2.11102 0.00018 0.00000 0.00038 0.00039 2.11141 A13 1.74905 -0.00001 0.00000 -0.00686 -0.00689 1.74216 A14 1.97993 0.00009 0.00000 -0.00141 -0.00150 1.97843 A15 1.77772 -0.00010 0.00000 0.00294 0.00296 1.78069 A16 1.44563 0.00014 0.00000 -0.02560 -0.02560 1.42003 A17 1.54992 0.00020 0.00000 0.01883 0.01895 1.56886 A18 1.57464 -0.00060 0.00000 -0.00904 -0.00910 1.56554 A19 1.91381 0.00027 0.00000 0.00405 0.00398 1.91779 A20 2.01730 0.00001 0.00000 0.02092 0.02089 2.03818 A21 1.73042 0.00032 0.00000 -0.00661 -0.00660 1.72381 A22 1.99626 -0.00003 0.00000 -0.00295 -0.00294 1.99332 A23 2.11105 -0.00022 0.00000 -0.00485 -0.00497 2.10608 A24 2.10815 0.00029 0.00000 0.00226 0.00227 2.11042 A25 2.10932 0.00031 0.00000 0.00076 0.00075 2.11007 A26 2.10462 0.00007 0.00000 0.00045 0.00045 2.10506 A27 1.99136 -0.00015 0.00000 -0.00008 -0.00007 1.99129 A28 1.36676 0.00128 0.00000 0.01521 0.01513 1.38189 D1 1.38548 -0.00005 0.00000 -0.00098 -0.00098 1.38450 D2 -2.15147 0.00106 0.00000 0.00412 0.00412 -2.14735 D3 -0.02586 0.00075 0.00000 0.01306 0.01306 -0.01280 D4 -2.98235 0.00060 0.00000 0.01130 0.01132 -2.97103 D5 -2.74250 -0.00040 0.00000 0.00751 0.00750 -2.73500 D6 0.58420 -0.00055 0.00000 0.00576 0.00576 0.58996 D7 0.89636 0.00003 0.00000 -0.02203 -0.02199 0.87437 D8 2.94686 0.00044 0.00000 0.01220 0.01216 2.95902 D9 -0.02200 0.00050 0.00000 0.01772 0.01769 -0.00431 D10 -0.01290 0.00028 0.00000 0.01050 0.01048 -0.00242 D11 -2.98177 0.00034 0.00000 0.01602 0.01602 -2.96575 D12 -0.57037 0.00037 0.00000 -0.01483 -0.01485 -0.58522 D13 2.97038 0.00014 0.00000 -0.00021 -0.00023 2.97015 D14 1.04043 0.00019 0.00000 0.00085 0.00081 1.04124 D15 2.74723 0.00041 0.00000 -0.00939 -0.00940 2.73783 D16 0.00479 0.00018 0.00000 0.00523 0.00521 0.01000 D17 -1.92515 0.00023 0.00000 0.00629 0.00625 -1.91890 D18 2.12830 -0.00006 0.00000 0.01075 0.01070 2.13900 D19 -1.38508 0.00017 0.00000 -0.00243 -0.00245 -1.38752 D20 1.26002 0.00012 0.00000 -0.02053 -0.02044 1.23958 D21 -3.02689 0.00010 0.00000 -0.02339 -0.02337 -3.05026 D22 -0.87983 0.00022 0.00000 -0.02384 -0.02387 -0.90369 D23 -0.91950 -0.00004 0.00000 -0.01940 -0.01931 -0.93881 D24 1.07677 -0.00006 0.00000 -0.02226 -0.02225 1.05452 D25 -3.05935 0.00006 0.00000 -0.02272 -0.02274 -3.08209 D26 2.18536 -0.00031 0.00000 -0.02702 -0.02705 2.15832 D27 -1.82016 0.00072 0.00000 0.03082 0.03094 -1.78922 D28 1.75951 0.00013 0.00000 0.02785 0.02794 1.78745 D29 -1.35791 0.00054 0.00000 0.02569 0.02562 -1.33229 D30 2.22177 -0.00004 0.00000 0.02271 0.02262 2.24439 D31 2.70275 0.00039 0.00000 0.00665 0.00673 2.70947 D32 -0.00076 -0.00019 0.00000 0.00368 0.00373 0.00297 D33 -0.03008 0.00029 0.00000 0.02330 0.02329 -0.00678 D34 -2.73358 -0.00030 0.00000 0.02032 0.02029 -2.71329 D35 1.57555 -0.00067 0.00000 -0.00063 -0.00063 1.57492 D36 -1.97761 -0.00007 0.00000 0.00227 0.00230 -1.97531 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.044196 0.001800 NO RMS Displacement 0.014906 0.001200 NO Predicted change in Energy=-3.962890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838758 0.403328 0.022641 2 1 0 -1.047513 1.457956 0.144402 3 1 0 -0.452845 0.151748 -0.960487 4 6 0 -1.451585 -0.538280 0.823722 5 1 0 -2.148360 -0.225438 1.600862 6 6 0 -1.029718 -1.884766 0.804347 7 1 0 -1.415434 -2.558771 1.568768 8 6 0 0.000624 -2.288801 -0.019432 9 1 0 0.165900 -1.835944 -0.992056 10 1 0 0.432796 -3.276336 0.072907 11 6 0 1.556913 -1.055377 0.717238 12 1 0 1.588780 -1.642558 1.627034 13 1 0 2.208132 -1.417786 -0.068098 14 6 0 1.140414 0.261751 0.742741 15 1 0 1.461539 0.961380 -0.018917 16 1 0 0.841903 0.728050 1.674033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081964 0.000000 3 H 1.085708 1.811240 0.000000 4 C 1.379824 2.147024 2.158014 0.000000 5 H 2.145037 2.483336 3.094761 1.089639 0.000000 6 C 2.425469 3.407292 2.755868 1.411159 2.153872 7 H 3.390736 4.277649 3.830225 2.153783 2.445947 8 C 2.820264 3.894050 2.654713 2.425725 3.391305 9 H 2.655803 3.689673 2.082009 2.756309 3.830503 10 H 3.893495 4.960842 3.688363 3.407574 4.278433 11 C 2.889554 3.664427 2.882887 3.054470 3.898544 12 H 3.557059 4.331447 3.752737 3.332950 3.996890 13 H 3.550806 4.349054 3.215679 3.868126 4.815199 14 C 2.110855 2.564360 2.334858 2.713865 3.433622 15 H 2.367386 2.562929 2.281869 3.383092 4.130810 16 H 2.378479 2.538194 2.991520 2.754398 3.139453 6 7 8 9 10 6 C 0.000000 7 H 1.089679 0.000000 8 C 1.379660 2.144874 0.000000 9 H 2.158460 3.095306 1.085539 0.000000 10 H 2.147189 2.483637 1.081908 1.811107 0.000000 11 C 2.717745 3.438045 2.118031 2.337924 2.571276 12 H 2.755360 3.141360 2.377124 2.986908 2.533937 13 H 3.385691 4.136594 2.373632 2.280190 2.574084 14 C 3.052999 3.894872 2.895746 2.891284 3.669804 15 H 3.871003 4.815514 3.563418 3.232754 4.361763 16 H 3.329583 3.988714 3.560472 3.760196 4.331983 11 12 13 14 15 11 C 0.000000 12 H 1.083295 0.000000 13 H 1.082672 1.818679 0.000000 14 C 1.381647 2.146952 2.149029 0.000000 15 H 2.149029 3.083154 2.494042 1.082924 0.000000 16 H 2.146464 2.485923 3.083214 1.083442 1.817820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356762 -1.413587 0.511372 2 1 0 -0.226723 -2.482367 0.404388 3 1 0 -0.050609 -1.037962 1.482937 4 6 0 -1.248875 -0.724313 -0.284209 5 1 0 -1.827069 -1.252127 -1.042112 6 6 0 -1.269990 0.686685 -0.287235 7 1 0 -1.861913 1.193562 -1.048880 8 6 0 -0.402797 1.406300 0.508749 9 1 0 -0.085538 1.043753 1.481529 10 1 0 -0.303741 2.477872 0.397185 11 6 0 1.447421 0.710517 -0.251930 12 1 0 1.276423 1.263364 -1.167708 13 1 0 1.966983 1.271264 0.514748 14 6 0 1.464315 -0.671022 -0.255430 15 1 0 2.002891 -1.222501 0.505181 16 1 0 1.309422 -1.222330 -1.175167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3984313 3.8674274 2.4566190 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479650538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000333 0.000851 -0.009872 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112863553050 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265541 0.000210261 -0.000178071 2 1 -0.000028075 0.000029286 -0.000009598 3 1 0.000149358 0.000036441 0.000071560 4 6 -0.000051616 -0.000484065 0.000302780 5 1 0.000021599 -0.000009660 0.000026794 6 6 -0.000276052 0.000218739 0.000007867 7 1 -0.000010286 0.000009270 0.000007040 8 6 0.000340479 0.000092959 0.000004408 9 1 0.000122928 0.000086902 0.000123762 10 1 -0.000013610 0.000013564 -0.000005197 11 6 -0.000196059 -0.000555012 -0.000128623 12 1 0.000023662 0.000016684 0.000002774 13 1 -0.000064988 -0.000037534 -0.000043260 14 6 -0.000087814 0.000466142 -0.000086224 15 1 -0.000061046 -0.000056400 -0.000101528 16 1 -0.000134021 -0.000037576 0.000005513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555012 RMS 0.000172880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404734 RMS 0.000090021 Search for a saddle point. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09570 0.00193 0.00701 0.00822 0.00922 Eigenvalues --- 0.01219 0.01788 0.01908 0.02154 0.02326 Eigenvalues --- 0.02659 0.02701 0.03073 0.03277 0.03878 Eigenvalues --- 0.04264 0.04841 0.05652 0.06487 0.07976 Eigenvalues --- 0.08688 0.09048 0.09373 0.10650 0.10830 Eigenvalues --- 0.11317 0.11577 0.13788 0.23107 0.24956 Eigenvalues --- 0.25358 0.26234 0.26994 0.27172 0.27410 Eigenvalues --- 0.27684 0.27829 0.28198 0.41332 0.66135 Eigenvalues --- 0.67759 0.72005 Eigenvectors required to have negative eigenvalues: R11 A4 D6 D2 D31 1 0.51545 0.32239 -0.23420 0.22970 0.22355 D5 D36 D12 A16 D34 1 -0.20148 0.19642 0.19606 0.19567 -0.18681 RFO step: Lambda0=1.562647075D-06 Lambda=-6.59249675D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443487 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04462 0.00003 0.00000 -0.00003 -0.00003 2.04458 R2 2.05169 0.00001 0.00000 0.00000 0.00000 2.05169 R3 2.60749 0.00039 0.00000 -0.00017 -0.00017 2.60732 R4 4.31211 -0.00022 0.00000 -0.00370 -0.00370 4.30841 R5 2.05912 0.00000 0.00000 0.00004 0.00004 2.05916 R6 2.66670 -0.00028 0.00000 0.00000 0.00000 2.66671 R7 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R8 2.60718 0.00016 0.00000 -0.00006 -0.00006 2.60712 R9 2.05137 0.00002 0.00000 0.00002 0.00002 2.05139 R10 2.04451 -0.00002 0.00000 -0.00001 -0.00001 2.04450 R11 4.00250 -0.00022 0.00000 -0.00466 -0.00466 3.99784 R12 4.41804 -0.00016 0.00000 -0.00905 -0.00906 4.40898 R13 4.30893 -0.00008 0.00000 -0.00572 -0.00572 4.30322 R14 2.04713 -0.00001 0.00000 0.00010 0.00010 2.04723 R15 2.04595 0.00003 0.00000 0.00013 0.00013 2.04609 R16 2.61093 0.00040 0.00000 -0.00004 -0.00004 2.61089 R17 2.04643 0.00002 0.00000 -0.00019 -0.00019 2.04623 R18 2.04741 0.00003 0.00000 -0.00007 -0.00007 2.04734 A1 1.97833 0.00003 0.00000 0.00028 0.00028 1.97862 A2 2.11081 0.00000 0.00000 0.00024 0.00024 2.11105 A3 2.12404 -0.00005 0.00000 0.00045 0.00045 2.12449 A4 1.41248 -0.00007 0.00000 0.00543 0.00543 1.41791 A5 2.09687 0.00002 0.00000 -0.00003 -0.00003 2.09684 A6 2.10644 -0.00001 0.00000 0.00046 0.00046 2.10689 A7 2.06565 -0.00001 0.00000 -0.00023 -0.00023 2.06543 A8 2.06546 -0.00002 0.00000 0.00000 0.00000 2.06546 A9 2.10701 0.00001 0.00000 -0.00002 -0.00002 2.10699 A10 2.09679 0.00001 0.00000 0.00004 0.00004 2.09683 A11 2.12529 0.00001 0.00000 -0.00010 -0.00010 2.12519 A12 2.11141 -0.00003 0.00000 -0.00032 -0.00032 2.11109 A13 1.74216 -0.00005 0.00000 0.00242 0.00242 1.74459 A14 1.97843 0.00002 0.00000 0.00017 0.00017 1.97860 A15 1.78069 0.00004 0.00000 0.00064 0.00064 1.78133 A16 1.42003 -0.00003 0.00000 -0.00011 -0.00012 1.41991 A17 1.56886 -0.00002 0.00000 0.00309 0.00309 1.57196 A18 1.56554 0.00003 0.00000 -0.00068 -0.00068 1.56486 A19 1.91779 0.00000 0.00000 -0.00141 -0.00142 1.91637 A20 2.03818 0.00001 0.00000 0.00470 0.00470 2.04288 A21 1.72381 -0.00005 0.00000 -0.00428 -0.00428 1.71953 A22 1.99332 0.00000 0.00000 -0.00046 -0.00046 1.99286 A23 2.10608 0.00005 0.00000 -0.00038 -0.00038 2.10570 A24 2.11042 -0.00005 0.00000 0.00046 0.00046 2.11089 A25 2.11007 -0.00004 0.00000 0.00035 0.00036 2.11043 A26 2.10506 0.00001 0.00000 0.00013 0.00012 2.10519 A27 1.99129 0.00004 0.00000 0.00105 0.00104 1.99233 A28 1.38189 -0.00011 0.00000 0.00188 0.00187 1.38376 D1 1.38450 -0.00005 0.00000 0.00226 0.00226 1.38676 D2 -2.14735 -0.00009 0.00000 0.00490 0.00490 -2.14245 D3 -0.01280 -0.00004 0.00000 -0.00029 -0.00029 -0.01310 D4 -2.97103 -0.00006 0.00000 -0.00155 -0.00155 -2.97258 D5 -2.73500 0.00000 0.00000 -0.00314 -0.00314 -2.73814 D6 0.58996 -0.00003 0.00000 -0.00440 -0.00440 0.58556 D7 0.87437 -0.00011 0.00000 -0.00375 -0.00376 0.87061 D8 2.95902 0.00002 0.00000 0.00662 0.00661 2.96564 D9 -0.00431 0.00006 0.00000 0.00651 0.00651 0.00220 D10 -0.00242 -0.00001 0.00000 0.00536 0.00536 0.00294 D11 -2.96575 0.00003 0.00000 0.00526 0.00526 -2.96049 D12 -0.58522 -0.00004 0.00000 0.00018 0.00018 -0.58504 D13 2.97015 -0.00005 0.00000 0.00088 0.00088 2.97103 D14 1.04124 -0.00005 0.00000 -0.00149 -0.00149 1.03975 D15 2.73783 0.00001 0.00000 0.00008 0.00008 2.73791 D16 0.01000 0.00000 0.00000 0.00078 0.00078 0.01078 D17 -1.91890 0.00000 0.00000 -0.00159 -0.00159 -1.92049 D18 2.13900 -0.00002 0.00000 0.00368 0.00367 2.14267 D19 -1.38752 -0.00002 0.00000 0.00292 0.00292 -1.38460 D20 1.23958 -0.00005 0.00000 -0.00514 -0.00513 1.23445 D21 -3.05026 -0.00005 0.00000 -0.00561 -0.00561 -3.05588 D22 -0.90369 -0.00009 0.00000 -0.00572 -0.00572 -0.90941 D23 -0.93881 -0.00001 0.00000 -0.00594 -0.00594 -0.94475 D24 1.05452 -0.00001 0.00000 -0.00642 -0.00642 1.04811 D25 -3.08209 -0.00005 0.00000 -0.00653 -0.00653 -3.08861 D26 2.15832 -0.00003 0.00000 -0.00635 -0.00634 2.15197 D27 -1.78922 -0.00003 0.00000 0.00617 0.00618 -1.78305 D28 1.78745 -0.00006 0.00000 0.00179 0.00180 1.78925 D29 -1.33229 -0.00003 0.00000 0.00570 0.00570 -1.32659 D30 2.24439 -0.00005 0.00000 0.00133 0.00132 2.24571 D31 2.70947 -0.00003 0.00000 0.00342 0.00342 2.71290 D32 0.00297 -0.00005 0.00000 -0.00096 -0.00096 0.00201 D33 -0.00678 -0.00002 0.00000 0.00457 0.00457 -0.00222 D34 -2.71329 -0.00004 0.00000 0.00019 0.00019 -2.71310 D35 1.57492 0.00000 0.00000 0.00381 0.00380 1.57872 D36 -1.97531 0.00002 0.00000 0.00771 0.00771 -1.96760 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.013772 0.001800 NO RMS Displacement 0.004434 0.001200 NO Predicted change in Energy=-2.515276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842141 0.404468 0.023952 2 1 0 -1.051644 1.458773 0.147076 3 1 0 -0.455859 0.154168 -0.959356 4 6 0 -1.451892 -0.538581 0.825532 5 1 0 -2.146931 -0.227259 1.604864 6 6 0 -1.030208 -1.885074 0.802860 7 1 0 -1.418263 -2.561569 1.563889 8 6 0 0.002353 -2.286516 -0.019357 9 1 0 0.170441 -1.830254 -0.989917 10 1 0 0.433345 -3.274780 0.070609 11 6 0 1.557424 -1.057075 0.719461 12 1 0 1.586889 -1.640461 1.631839 13 1 0 2.210178 -1.423736 -0.062718 14 6 0 1.142870 0.260742 0.739201 15 1 0 1.463439 0.956365 -0.026204 16 1 0 0.842787 0.730945 1.667976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081948 0.000000 3 H 1.085706 1.811394 0.000000 4 C 1.379736 2.147074 2.158196 0.000000 5 H 2.144957 2.483446 3.095227 1.089660 0.000000 6 C 2.425710 3.407613 2.755683 1.411161 2.153748 7 H 3.391268 4.278425 3.829910 2.153782 2.445738 8 C 2.820716 3.894329 2.655276 2.425684 3.390878 9 H 2.654663 3.688353 2.081133 2.756128 3.830495 10 H 3.894343 4.961609 3.689064 3.407464 4.277750 11 C 2.894435 3.669380 2.887705 3.055498 3.898048 12 H 3.559105 4.332624 3.756035 3.331435 3.992403 13 H 3.559002 4.358022 3.225134 3.870820 4.816304 14 C 2.114831 2.569394 2.335035 2.716462 3.436614 15 H 2.371246 2.570619 2.279912 3.385185 4.134746 16 H 2.376634 2.536088 2.986976 2.754444 3.140152 6 7 8 9 10 6 C 0.000000 7 H 1.089678 0.000000 8 C 1.379629 2.144871 0.000000 9 H 2.158382 3.095275 1.085548 0.000000 10 H 2.146966 2.483347 1.081903 1.811212 0.000000 11 C 2.718157 3.439662 2.115566 2.333131 2.569587 12 H 2.756127 3.143882 2.377938 2.985959 2.537539 13 H 3.385581 4.135952 2.370814 2.277165 2.569294 14 C 3.054644 3.899353 2.892181 2.882313 3.667473 15 H 3.870323 4.817516 3.556838 3.219601 4.355807 16 H 3.331680 3.995476 3.557878 3.751824 4.331866 11 12 13 14 15 11 C 0.000000 12 H 1.083348 0.000000 13 H 1.082743 1.818512 0.000000 14 C 1.381624 2.146748 2.149346 0.000000 15 H 2.149137 3.083481 2.494761 1.082821 0.000000 16 H 2.146486 2.485671 3.083458 1.083404 1.818315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384842 -1.409406 0.509431 2 1 0 -0.274919 -2.480211 0.400326 3 1 0 -0.070793 -1.041105 1.481277 4 6 0 -1.262299 -0.701397 -0.285845 5 1 0 -1.849079 -1.216293 -1.046061 6 6 0 -1.258166 0.709757 -0.284626 7 1 0 -1.844147 1.229437 -1.042224 8 6 0 -0.374948 1.411293 0.509824 9 1 0 -0.060142 1.040000 1.480110 10 1 0 -0.257999 2.481370 0.401316 11 6 0 1.459721 0.686294 -0.254366 12 1 0 1.297035 1.238363 -1.172186 13 1 0 1.989783 1.241567 0.509204 14 6 0 1.453959 -0.695318 -0.253067 15 1 0 1.981252 -1.253180 0.510642 16 1 0 1.288453 -1.247292 -1.170508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989588 3.8649359 2.4549976 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0386865594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000431 -0.000139 0.008980 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112861584214 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045456 -0.000046067 -0.000119806 2 1 0.000065365 -0.000009433 0.000015866 3 1 0.000116480 0.000042915 0.000114529 4 6 -0.000002545 -0.000026974 -0.000005821 5 1 -0.000011009 -0.000008520 0.000003785 6 6 -0.000071315 0.000020237 0.000072195 7 1 0.000043789 0.000023277 0.000047422 8 6 0.000032282 -0.000072224 -0.000117460 9 1 0.000043367 0.000023498 0.000016047 10 1 0.000011141 -0.000006935 -0.000001884 11 6 -0.000127164 -0.000084511 -0.000016418 12 1 -0.000019068 -0.000010939 -0.000008390 13 1 -0.000046992 0.000013754 -0.000042678 14 6 0.000185894 0.000209666 0.000131575 15 1 -0.000124391 -0.000065816 -0.000083900 16 1 -0.000050378 -0.000001928 -0.000005061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209666 RMS 0.000071384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108097 RMS 0.000037093 Search for a saddle point. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09841 0.00178 0.00598 0.00945 0.01057 Eigenvalues --- 0.01214 0.01795 0.01904 0.02154 0.02324 Eigenvalues --- 0.02664 0.02728 0.03085 0.03281 0.03902 Eigenvalues --- 0.04269 0.04896 0.05655 0.06500 0.07938 Eigenvalues --- 0.08717 0.09179 0.09319 0.10621 0.10863 Eigenvalues --- 0.11314 0.11530 0.13794 0.23108 0.24965 Eigenvalues --- 0.25355 0.26241 0.27000 0.27173 0.27414 Eigenvalues --- 0.27684 0.27837 0.28215 0.41266 0.66137 Eigenvalues --- 0.67757 0.71866 Eigenvectors required to have negative eigenvalues: R11 A4 D6 D2 D31 1 0.52222 0.33156 -0.22944 0.22923 0.22164 D5 D36 D12 A16 D34 1 -0.19832 0.19482 0.19094 0.19001 -0.17855 RFO step: Lambda0=4.754883078D-09 Lambda=-3.74002321D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214996 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04458 -0.00002 0.00000 -0.00008 -0.00008 2.04451 R2 2.05169 -0.00009 0.00000 -0.00048 -0.00048 2.05121 R3 2.60732 0.00004 0.00000 -0.00026 -0.00026 2.60706 R4 4.30841 -0.00008 0.00000 -0.01334 -0.01334 4.29506 R5 2.05916 0.00001 0.00000 0.00006 0.00006 2.05922 R6 2.66671 -0.00002 0.00000 0.00013 0.00012 2.66683 R7 2.05919 0.00000 0.00000 -0.00010 -0.00010 2.05909 R8 2.60712 0.00007 0.00000 0.00030 0.00030 2.60742 R9 2.05139 0.00001 0.00000 0.00017 0.00017 2.05156 R10 2.04450 0.00001 0.00000 0.00015 0.00015 2.04465 R11 3.99784 -0.00003 0.00000 -0.00538 -0.00537 3.99247 R12 4.40898 0.00002 0.00000 -0.00065 -0.00065 4.40832 R13 4.30322 -0.00004 0.00000 -0.00402 -0.00402 4.29920 R14 2.04723 0.00000 0.00000 0.00011 0.00011 2.04734 R15 2.04609 0.00002 0.00000 0.00017 0.00017 2.04626 R16 2.61089 0.00007 0.00000 0.00009 0.00009 2.61098 R17 2.04623 -0.00003 0.00000 -0.00006 -0.00005 2.04618 R18 2.04734 0.00001 0.00000 -0.00031 -0.00031 2.04703 A1 1.97862 -0.00002 0.00000 -0.00015 -0.00015 1.97846 A2 2.11105 0.00000 0.00000 0.00014 0.00014 2.11118 A3 2.12449 0.00004 0.00000 0.00109 0.00109 2.12558 A4 1.41791 0.00000 0.00000 0.00324 0.00324 1.42114 A5 2.09684 0.00001 0.00000 -0.00005 -0.00005 2.09680 A6 2.10689 -0.00001 0.00000 0.00007 0.00007 2.10696 A7 2.06543 0.00000 0.00000 -0.00007 -0.00007 2.06536 A8 2.06546 0.00002 0.00000 0.00022 0.00022 2.06568 A9 2.10699 -0.00006 0.00000 -0.00057 -0.00057 2.10641 A10 2.09683 0.00003 0.00000 0.00022 0.00022 2.09705 A11 2.12519 -0.00001 0.00000 -0.00018 -0.00017 2.12502 A12 2.11109 0.00001 0.00000 0.00013 0.00013 2.11122 A13 1.74459 -0.00006 0.00000 -0.00103 -0.00103 1.74355 A14 1.97860 0.00001 0.00000 -0.00032 -0.00032 1.97828 A15 1.78133 0.00001 0.00000 -0.00010 -0.00010 1.78123 A16 1.41991 -0.00002 0.00000 -0.00272 -0.00272 1.41719 A17 1.57196 -0.00004 0.00000 0.00283 0.00283 1.57478 A18 1.56486 -0.00003 0.00000 -0.00226 -0.00226 1.56260 A19 1.91637 0.00008 0.00000 0.00257 0.00257 1.91895 A20 2.04288 -0.00003 0.00000 0.00313 0.00313 2.04601 A21 1.71953 0.00006 0.00000 0.00118 0.00119 1.72071 A22 1.99286 0.00002 0.00000 0.00021 0.00021 1.99307 A23 2.10570 0.00001 0.00000 -0.00060 -0.00060 2.10510 A24 2.11089 -0.00004 0.00000 -0.00090 -0.00090 2.10998 A25 2.11043 -0.00006 0.00000 -0.00049 -0.00049 2.10993 A26 2.10519 0.00006 0.00000 0.00118 0.00117 2.10636 A27 1.99233 0.00002 0.00000 0.00107 0.00107 1.99340 A28 1.38376 -0.00002 0.00000 0.00505 0.00505 1.38882 D1 1.38676 -0.00009 0.00000 -0.00156 -0.00156 1.38520 D2 -2.14245 -0.00004 0.00000 0.00134 0.00134 -2.14111 D3 -0.01310 0.00001 0.00000 0.00184 0.00184 -0.01126 D4 -2.97258 0.00002 0.00000 0.00213 0.00213 -2.97045 D5 -2.73814 -0.00005 0.00000 -0.00124 -0.00124 -2.73938 D6 0.58556 -0.00004 0.00000 -0.00094 -0.00094 0.58462 D7 0.87061 -0.00005 0.00000 -0.00230 -0.00229 0.86831 D8 2.96564 -0.00004 0.00000 -0.00227 -0.00227 2.96336 D9 0.00220 -0.00003 0.00000 -0.00144 -0.00144 0.00076 D10 0.00294 -0.00003 0.00000 -0.00198 -0.00198 0.00096 D11 -2.96049 -0.00002 0.00000 -0.00115 -0.00115 -2.96165 D12 -0.58504 0.00002 0.00000 -0.00022 -0.00022 -0.58526 D13 2.97103 -0.00002 0.00000 0.00089 0.00089 2.97192 D14 1.03975 0.00001 0.00000 0.00169 0.00169 1.04144 D15 2.73791 0.00004 0.00000 0.00063 0.00063 2.73853 D16 0.01078 0.00000 0.00000 0.00173 0.00173 0.01252 D17 -1.92049 0.00002 0.00000 0.00253 0.00253 -1.91796 D18 2.14267 -0.00005 0.00000 0.00108 0.00108 2.14375 D19 -1.38460 -0.00001 0.00000 0.00014 0.00014 -1.38446 D20 1.23445 -0.00001 0.00000 -0.00151 -0.00151 1.23294 D21 -3.05588 0.00001 0.00000 -0.00132 -0.00132 -3.05719 D22 -0.90941 -0.00003 0.00000 -0.00267 -0.00268 -0.91209 D23 -0.94475 -0.00001 0.00000 -0.00122 -0.00122 -0.94597 D24 1.04811 0.00001 0.00000 -0.00103 -0.00103 1.04708 D25 -3.08861 -0.00002 0.00000 -0.00239 -0.00239 -3.09101 D26 2.15197 -0.00001 0.00000 -0.00208 -0.00208 2.14990 D27 -1.78305 0.00003 0.00000 0.00931 0.00931 -1.77374 D28 1.78925 -0.00002 0.00000 0.00427 0.00427 1.79352 D29 -1.32659 0.00003 0.00000 0.00910 0.00910 -1.31749 D30 2.24571 -0.00003 0.00000 0.00406 0.00406 2.24977 D31 2.71290 0.00002 0.00000 0.00427 0.00426 2.71716 D32 0.00201 -0.00004 0.00000 -0.00077 -0.00077 0.00124 D33 -0.00222 0.00003 0.00000 0.00777 0.00777 0.00556 D34 -2.71310 -0.00003 0.00000 0.00274 0.00274 -2.71036 D35 1.57872 -0.00011 0.00000 -0.00486 -0.00486 1.57386 D36 -1.96760 -0.00005 0.00000 -0.00007 -0.00007 -1.96768 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006812 0.001800 NO RMS Displacement 0.002149 0.001200 NO Predicted change in Energy=-1.867367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842303 0.404325 0.024111 2 1 0 -1.051073 1.458613 0.148272 3 1 0 -0.453885 0.155326 -0.958404 4 6 0 -1.452088 -0.539093 0.824993 5 1 0 -2.147882 -0.228217 1.603875 6 6 0 -1.029485 -1.885373 0.802722 7 1 0 -1.416006 -2.561764 1.564546 8 6 0 0.003194 -2.285776 -0.020116 9 1 0 0.170012 -1.829368 -0.990929 10 1 0 0.434888 -3.273894 0.069027 11 6 0 1.554720 -1.057880 0.720583 12 1 0 1.585144 -1.639834 1.633912 13 1 0 2.206975 -1.425398 -0.061738 14 6 0 1.143494 0.261034 0.740039 15 1 0 1.460691 0.953638 -0.029457 16 1 0 0.846392 0.733819 1.668270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081907 0.000000 3 H 1.085451 1.811055 0.000000 4 C 1.379597 2.146996 2.158502 0.000000 5 H 2.144831 2.483378 3.095481 1.089693 0.000000 6 C 2.425693 3.407493 2.756325 1.411226 2.153793 7 H 3.391130 4.278135 3.830604 2.153936 2.445942 8 C 2.820189 3.893620 2.654860 2.425481 3.390874 9 H 2.654143 3.687770 2.080701 2.755647 3.830056 10 H 3.893909 4.960945 3.688506 3.407536 4.278155 11 C 2.892894 3.667483 2.885370 3.053020 3.895870 12 H 3.558447 4.330951 3.755041 3.330279 3.991121 13 H 3.557155 4.356203 3.222247 3.867889 4.813760 14 C 2.115768 2.569146 2.333988 2.717437 3.437839 15 H 2.368205 2.568180 2.272850 3.382693 4.133565 16 H 2.379814 2.536946 2.987439 2.759425 3.145685 6 7 8 9 10 6 C 0.000000 7 H 1.089624 0.000000 8 C 1.379787 2.145100 0.000000 9 H 2.158498 3.095531 1.085640 0.000000 10 H 2.147251 2.483851 1.081981 1.811165 0.000000 11 C 2.714702 3.434990 2.112722 2.332784 2.566956 12 H 2.754533 3.140330 2.378154 2.988028 2.538130 13 H 3.381352 4.130632 2.366143 2.275039 2.564045 14 C 3.054968 3.898595 2.892120 2.883348 3.667164 15 H 3.866973 4.813968 3.552209 3.214872 4.351321 16 H 3.335904 3.998759 3.560840 3.754831 4.334591 11 12 13 14 15 11 C 0.000000 12 H 1.083404 0.000000 13 H 1.082835 1.818759 0.000000 14 C 1.381673 2.146476 2.148928 0.000000 15 H 2.148862 3.083566 2.493550 1.082792 0.000000 16 H 2.147097 2.486194 3.083234 1.083240 1.818780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381907 -1.410211 0.509279 2 1 0 -0.268813 -2.480549 0.399237 3 1 0 -0.066692 -1.041747 1.480402 4 6 0 -1.260784 -0.703913 -0.285708 5 1 0 -1.846915 -1.219993 -1.045670 6 6 0 -1.258952 0.707312 -0.284999 7 1 0 -1.844331 1.225947 -1.043701 8 6 0 -0.377236 1.409974 0.510397 9 1 0 -0.063144 1.038950 1.481119 10 1 0 -0.261964 2.480390 0.402675 11 6 0 1.455524 0.689519 -0.254803 12 1 0 1.293276 1.240060 -1.173686 13 1 0 1.983268 1.246724 0.509095 14 6 0 1.456433 -0.692153 -0.253200 15 1 0 1.980649 -1.246819 0.514904 16 1 0 1.296197 -1.246130 -1.170174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990108 3.8677701 2.4566356 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0542518489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 0.000057 -0.001120 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112861476088 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163766 0.000172388 0.000039483 2 1 -0.000033955 0.000011937 -0.000011621 3 1 0.000027172 -0.000030920 -0.000018081 4 6 -0.000053420 -0.000282246 0.000142332 5 1 -0.000004939 -0.000011810 -0.000005087 6 6 -0.000185801 0.000209206 0.000033873 7 1 0.000003425 0.000008537 0.000009404 8 6 0.000142423 -0.000007202 -0.000024975 9 1 -0.000004949 -0.000001796 0.000012307 10 1 -0.000024800 0.000000007 0.000011549 11 6 0.000169718 -0.000218501 0.000025163 12 1 -0.000006865 -0.000027576 -0.000014138 13 1 0.000030041 0.000004639 -0.000010971 14 6 -0.000229480 0.000161684 -0.000224816 15 1 0.000105200 0.000048071 0.000057314 16 1 -0.000097537 -0.000036417 -0.000021735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282246 RMS 0.000102323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245470 RMS 0.000058172 Search for a saddle point. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10081 0.00089 0.00716 0.01008 0.01102 Eigenvalues --- 0.01212 0.01797 0.01901 0.02159 0.02304 Eigenvalues --- 0.02673 0.02794 0.03092 0.03303 0.03916 Eigenvalues --- 0.04274 0.04934 0.05649 0.06552 0.07859 Eigenvalues --- 0.08740 0.09216 0.09346 0.10587 0.10902 Eigenvalues --- 0.11298 0.11503 0.13802 0.23106 0.24976 Eigenvalues --- 0.25348 0.26252 0.27006 0.27173 0.27419 Eigenvalues --- 0.27686 0.27848 0.28225 0.41202 0.66133 Eigenvalues --- 0.67752 0.71730 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D6 D31 1 0.54078 0.32772 0.22493 -0.21938 0.20914 A16 D36 D5 D12 D34 1 0.19131 0.19085 -0.18947 0.18465 -0.17646 RFO step: Lambda0=3.424883490D-07 Lambda=-2.63978066D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255184 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00002 0.00000 0.00004 0.00004 2.04455 R2 2.05121 0.00009 0.00000 0.00022 0.00022 2.05142 R3 2.60706 0.00017 0.00000 0.00023 0.00023 2.60729 R4 4.29506 -0.00007 0.00000 0.00728 0.00728 4.30234 R5 2.05922 0.00000 0.00000 -0.00004 -0.00004 2.05918 R6 2.66683 -0.00018 0.00000 -0.00014 -0.00014 2.66669 R7 2.05909 0.00000 0.00000 0.00008 0.00008 2.05917 R8 2.60742 0.00018 0.00000 -0.00012 -0.00012 2.60730 R9 2.05156 0.00003 0.00000 -0.00015 -0.00015 2.05141 R10 2.04465 -0.00001 0.00000 -0.00009 -0.00009 2.04456 R11 3.99247 -0.00005 0.00000 0.00370 0.00370 3.99616 R12 4.40832 -0.00006 0.00000 0.00019 0.00019 4.40852 R13 4.29920 0.00004 0.00000 -0.00022 -0.00022 4.29898 R14 2.04734 0.00000 0.00000 -0.00013 -0.00013 2.04721 R15 2.04626 0.00002 0.00000 -0.00008 -0.00008 2.04619 R16 2.61098 0.00025 0.00000 0.00003 0.00003 2.61101 R17 2.04618 0.00000 0.00000 0.00004 0.00004 2.04622 R18 2.04703 -0.00001 0.00000 0.00017 0.00017 2.04720 A1 1.97846 0.00004 0.00000 0.00009 0.00009 1.97856 A2 2.11118 0.00001 0.00000 -0.00008 -0.00008 2.11111 A3 2.12558 -0.00007 0.00000 -0.00050 -0.00050 2.12508 A4 1.42114 0.00000 0.00000 -0.00280 -0.00280 1.41834 A5 2.09680 0.00002 0.00000 0.00004 0.00004 2.09684 A6 2.10696 -0.00001 0.00000 -0.00013 -0.00013 2.10683 A7 2.06536 0.00000 0.00000 0.00008 0.00008 2.06544 A8 2.06568 -0.00005 0.00000 -0.00017 -0.00017 2.06551 A9 2.10641 0.00007 0.00000 0.00040 0.00039 2.10681 A10 2.09705 -0.00003 0.00000 -0.00018 -0.00017 2.09688 A11 2.12502 0.00004 0.00000 0.00022 0.00022 2.12524 A12 2.11122 -0.00003 0.00000 -0.00014 -0.00014 2.11108 A13 1.74355 -0.00001 0.00000 0.00052 0.00052 1.74408 A14 1.97828 0.00000 0.00000 0.00029 0.00029 1.97857 A15 1.78123 0.00002 0.00000 0.00009 0.00009 1.78132 A16 1.41719 0.00001 0.00000 0.00312 0.00312 1.42031 A17 1.57478 -0.00003 0.00000 -0.00273 -0.00273 1.57206 A18 1.56260 0.00006 0.00000 0.00142 0.00142 1.56402 A19 1.91895 -0.00007 0.00000 -0.00076 -0.00077 1.91818 A20 2.04601 -0.00002 0.00000 -0.00324 -0.00324 2.04277 A21 1.72071 -0.00007 0.00000 0.00122 0.00122 1.72194 A22 1.99307 -0.00001 0.00000 0.00017 0.00017 1.99324 A23 2.10510 0.00003 0.00000 0.00061 0.00061 2.10571 A24 2.10998 0.00000 0.00000 0.00007 0.00007 2.11006 A25 2.10993 0.00003 0.00000 0.00023 0.00023 2.11017 A26 2.10636 -0.00004 0.00000 -0.00060 -0.00060 2.10576 A27 1.99340 0.00000 0.00000 -0.00048 -0.00048 1.99292 A28 1.38882 -0.00011 0.00000 -0.00334 -0.00334 1.38547 D1 1.38520 -0.00001 0.00000 -0.00036 -0.00036 1.38484 D2 -2.14111 -0.00006 0.00000 -0.00168 -0.00167 -2.14278 D3 -0.01126 -0.00003 0.00000 -0.00099 -0.00099 -0.01225 D4 -2.97045 -0.00004 0.00000 -0.00097 -0.00097 -2.97141 D5 -2.73938 0.00002 0.00000 0.00039 0.00039 -2.73899 D6 0.58462 0.00001 0.00000 0.00042 0.00042 0.58504 D7 0.86831 0.00000 0.00000 0.00346 0.00346 0.87178 D8 2.96336 -0.00001 0.00000 -0.00032 -0.00032 2.96304 D9 0.00076 0.00001 0.00000 -0.00060 -0.00060 0.00016 D10 0.00096 -0.00002 0.00000 -0.00029 -0.00029 0.00067 D11 -2.96165 0.00000 0.00000 -0.00057 -0.00057 -2.96222 D12 -0.58526 -0.00002 0.00000 0.00045 0.00045 -0.58481 D13 2.97192 -0.00002 0.00000 -0.00069 -0.00069 2.97122 D14 1.04144 -0.00003 0.00000 -0.00111 -0.00111 1.04032 D15 2.73853 0.00000 0.00000 0.00016 0.00016 2.73870 D16 0.01252 0.00000 0.00000 -0.00098 -0.00098 0.01154 D17 -1.91796 -0.00001 0.00000 -0.00140 -0.00140 -1.91936 D18 2.14375 -0.00001 0.00000 -0.00181 -0.00181 2.14194 D19 -1.38446 -0.00002 0.00000 -0.00084 -0.00084 -1.38530 D20 1.23294 -0.00002 0.00000 0.00382 0.00383 1.23677 D21 -3.05719 -0.00003 0.00000 0.00401 0.00401 -3.05318 D22 -0.91209 -0.00003 0.00000 0.00453 0.00453 -0.90756 D23 -0.94597 0.00001 0.00000 0.00375 0.00375 -0.94222 D24 1.04708 0.00000 0.00000 0.00394 0.00394 1.05101 D25 -3.09101 0.00000 0.00000 0.00445 0.00445 -3.08655 D26 2.14990 0.00002 0.00000 0.00443 0.00443 2.15432 D27 -1.77374 -0.00008 0.00000 -0.00766 -0.00765 -1.78140 D28 1.79352 -0.00005 0.00000 -0.00521 -0.00521 1.78831 D29 -1.31749 -0.00007 0.00000 -0.00684 -0.00684 -1.32433 D30 2.24977 -0.00005 0.00000 -0.00439 -0.00440 2.24538 D31 2.71716 -0.00002 0.00000 -0.00398 -0.00398 2.71318 D32 0.00124 0.00001 0.00000 -0.00154 -0.00154 -0.00029 D33 0.00556 -0.00006 0.00000 -0.00635 -0.00635 -0.00079 D34 -2.71036 -0.00003 0.00000 -0.00390 -0.00391 -2.71427 D35 1.57386 0.00011 0.00000 0.00076 0.00076 1.57462 D36 -1.96768 0.00007 0.00000 -0.00158 -0.00158 -1.96926 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008725 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-1.148542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841353 0.404101 0.023403 2 1 0 -1.050375 1.458512 0.146261 3 1 0 -0.453079 0.153816 -0.958970 4 6 0 -1.452033 -0.538574 0.824689 5 1 0 -2.147999 -0.226892 1.603068 6 6 0 -1.030000 -1.884970 0.803359 7 1 0 -1.417005 -2.560585 1.565684 8 6 0 0.002298 -2.286892 -0.019107 9 1 0 0.169794 -1.831472 -0.990177 10 1 0 0.433626 -3.274984 0.071536 11 6 0 1.556281 -1.056985 0.718676 12 1 0 1.587821 -1.641365 1.630335 13 1 0 2.207600 -1.422158 -0.065465 14 6 0 1.142584 0.261126 0.740938 15 1 0 1.461474 0.957095 -0.024840 16 1 0 0.843153 0.730386 1.670315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081928 0.000000 3 H 1.085567 1.811223 0.000000 4 C 1.379720 2.147078 2.158415 0.000000 5 H 2.144951 2.483475 3.095437 1.089673 0.000000 6 C 2.425648 3.407501 2.755956 1.411152 2.153759 7 H 3.391072 4.278121 3.830275 2.153794 2.445786 8 C 2.820461 3.894036 2.654763 2.425632 3.390992 9 H 2.654722 3.688400 2.080940 2.756021 3.830373 10 H 3.894041 4.961233 3.688477 3.407476 4.277995 11 C 2.892546 3.667429 2.884105 3.054496 3.897806 12 H 3.559079 4.332643 3.753991 3.332555 3.994724 13 H 3.555170 4.354020 3.218891 3.868593 4.814967 14 C 2.114546 2.568354 2.333954 2.716353 3.436475 15 H 2.368784 2.567115 2.276701 3.383378 4.132820 16 H 2.378307 2.537392 2.987606 2.755580 3.141320 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379721 2.144969 0.000000 9 H 2.158504 3.095475 1.085560 0.000000 10 H 2.147069 2.483481 1.081936 1.811234 0.000000 11 C 2.716907 3.437829 2.114678 2.332886 2.568787 12 H 2.756123 3.142948 2.377235 2.985636 2.535889 13 H 3.383948 4.134541 2.369235 2.274925 2.568797 14 C 3.054463 3.897916 2.893150 2.884795 3.668078 15 H 3.869198 4.815546 3.557061 3.221245 4.356175 16 H 3.331727 3.993714 3.558813 3.754297 4.332066 11 12 13 14 15 11 C 0.000000 12 H 1.083336 0.000000 13 H 1.082795 1.818768 0.000000 14 C 1.381686 2.146797 2.148951 0.000000 15 H 2.149028 3.083434 2.493833 1.082811 0.000000 16 H 2.146826 2.486228 3.083520 1.083331 1.818590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377657 -1.410509 0.510113 2 1 0 -0.262267 -2.480760 0.401411 3 1 0 -0.063562 -1.040070 1.480976 4 6 0 -1.259044 -0.707302 -0.285049 5 1 0 -1.844088 -1.225609 -1.044303 6 6 0 -1.261110 0.703849 -0.285353 7 1 0 -1.848149 1.220173 -1.044406 8 6 0 -0.381647 1.409948 0.509380 9 1 0 -0.066063 1.040868 1.480270 10 1 0 -0.269281 2.480467 0.400072 11 6 0 1.455586 0.692602 -0.253411 12 1 0 1.292161 1.245382 -1.170659 13 1 0 1.982085 1.248597 0.512169 14 6 0 1.457076 -0.689083 -0.254481 15 1 0 1.985355 -1.245232 0.509783 16 1 0 1.294578 -1.240844 -1.172500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990421 3.8666332 2.4559141 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0482766933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000106 -0.000065 -0.001195 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860341333 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068095 0.000069678 -0.000014546 2 1 -0.000007025 0.000004821 -0.000003903 3 1 0.000043505 0.000003239 0.000022520 4 6 -0.000025897 -0.000133065 0.000067360 5 1 -0.000004274 -0.000006463 -0.000001609 6 6 -0.000098606 0.000083953 0.000030421 7 1 0.000010243 0.000009515 0.000014254 8 6 0.000080171 -0.000008031 -0.000032711 9 1 0.000006001 0.000008672 0.000006366 10 1 -0.000003088 -0.000000408 -0.000005759 11 6 0.000029519 -0.000134757 -0.000002285 12 1 -0.000010179 -0.000008229 -0.000002693 13 1 0.000008592 -0.000005032 -0.000000884 14 6 -0.000058987 0.000132110 -0.000060142 15 1 -0.000000988 -0.000004313 -0.000013318 16 1 -0.000037081 -0.000011689 -0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134757 RMS 0.000047128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136920 RMS 0.000027101 Search for a saddle point. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10621 0.00291 0.00666 0.01040 0.01113 Eigenvalues --- 0.01189 0.01805 0.01895 0.02157 0.02260 Eigenvalues --- 0.02673 0.02828 0.03101 0.03393 0.03923 Eigenvalues --- 0.04273 0.05025 0.05629 0.06592 0.07764 Eigenvalues --- 0.08725 0.09025 0.09399 0.10528 0.10924 Eigenvalues --- 0.11280 0.11549 0.13810 0.23107 0.24983 Eigenvalues --- 0.25338 0.26257 0.27011 0.27173 0.27422 Eigenvalues --- 0.27688 0.27850 0.28228 0.41085 0.66124 Eigenvalues --- 0.67749 0.71584 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D31 D6 1 -0.54417 -0.33246 -0.22950 -0.21430 0.21369 D36 D5 A16 D12 R4 1 -0.19489 0.18551 -0.18065 -0.17910 -0.16581 RFO step: Lambda0=8.964882710D-08 Lambda=-3.30946461D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055355 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00001 0.00000 -0.00002 -0.00002 2.04453 R2 2.05142 0.00002 0.00000 0.00002 0.00002 2.05145 R3 2.60729 0.00009 0.00000 0.00002 0.00002 2.60731 R4 4.30234 -0.00006 0.00000 -0.00240 -0.00240 4.29994 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R6 2.66669 -0.00008 0.00000 -0.00007 -0.00007 2.66662 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.60730 0.00009 0.00000 0.00006 0.00006 2.60736 R9 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 R10 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04456 R11 3.99616 -0.00003 0.00000 -0.00031 -0.00031 3.99585 R12 4.40852 -0.00002 0.00000 -0.00078 -0.00078 4.40774 R13 4.29898 0.00001 0.00000 -0.00015 -0.00015 4.29884 R14 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R15 2.04619 0.00001 0.00000 0.00001 0.00001 2.04619 R16 2.61101 0.00014 0.00000 0.00007 0.00007 2.61108 R17 2.04622 0.00000 0.00000 -0.00004 -0.00004 2.04618 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04718 A1 1.97856 0.00001 0.00000 0.00006 0.00006 1.97862 A2 2.11111 0.00000 0.00000 0.00005 0.00005 2.11115 A3 2.12508 -0.00002 0.00000 0.00009 0.00008 2.12517 A4 1.41834 0.00001 0.00000 0.00134 0.00134 1.41968 A5 2.09684 0.00001 0.00000 0.00000 0.00000 2.09684 A6 2.10683 -0.00001 0.00000 0.00004 0.00004 2.10688 A7 2.06544 0.00000 0.00000 -0.00001 -0.00001 2.06543 A8 2.06551 -0.00002 0.00000 -0.00007 -0.00007 2.06544 A9 2.10681 0.00002 0.00000 0.00011 0.00011 2.10692 A10 2.09688 0.00000 0.00000 -0.00007 -0.00007 2.09681 A11 2.12524 0.00001 0.00000 0.00004 0.00004 2.12528 A12 2.11108 -0.00001 0.00000 -0.00007 -0.00007 2.11101 A13 1.74408 -0.00001 0.00000 0.00017 0.00017 1.74425 A14 1.97857 0.00000 0.00000 0.00000 0.00000 1.97857 A15 1.78132 0.00001 0.00000 0.00016 0.00016 1.78147 A16 1.42031 0.00000 0.00000 -0.00002 -0.00002 1.42030 A17 1.57206 -0.00001 0.00000 0.00018 0.00018 1.57223 A18 1.56402 0.00001 0.00000 0.00006 0.00006 1.56408 A19 1.91818 -0.00001 0.00000 -0.00026 -0.00026 1.91792 A20 2.04277 -0.00001 0.00000 0.00034 0.00034 2.04311 A21 1.72194 -0.00002 0.00000 -0.00056 -0.00056 1.72137 A22 1.99324 0.00000 0.00000 0.00000 0.00000 1.99324 A23 2.10571 0.00002 0.00000 0.00001 0.00001 2.10572 A24 2.11006 -0.00001 0.00000 0.00000 0.00000 2.11006 A25 2.11017 0.00000 0.00000 0.00007 0.00007 2.11024 A26 2.10576 -0.00001 0.00000 -0.00004 -0.00004 2.10572 A27 1.99292 0.00001 0.00000 0.00026 0.00026 1.99318 A28 1.38547 -0.00005 0.00000 0.00027 0.00027 1.38574 D1 1.38484 -0.00002 0.00000 0.00009 0.00009 1.38493 D2 -2.14278 -0.00003 0.00000 0.00063 0.00063 -2.14216 D3 -0.01225 -0.00001 0.00000 0.00015 0.00015 -0.01210 D4 -2.97141 -0.00002 0.00000 -0.00009 -0.00009 -2.97151 D5 -2.73899 0.00000 0.00000 -0.00043 -0.00043 -2.73942 D6 0.58504 0.00000 0.00000 -0.00068 -0.00068 0.58436 D7 0.87178 -0.00002 0.00000 -0.00031 -0.00031 0.87147 D8 2.96304 -0.00001 0.00000 -0.00016 -0.00016 2.96289 D9 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D10 0.00067 -0.00002 0.00000 -0.00040 -0.00040 0.00027 D11 -2.96222 -0.00001 0.00000 -0.00021 -0.00021 -2.96243 D12 -0.58481 -0.00001 0.00000 0.00036 0.00036 -0.58444 D13 2.97122 -0.00001 0.00000 0.00045 0.00045 2.97167 D14 1.04032 -0.00001 0.00000 0.00016 0.00016 1.04048 D15 2.73870 0.00001 0.00000 0.00055 0.00055 2.73924 D16 0.01154 0.00000 0.00000 0.00063 0.00063 0.01217 D17 -1.91936 0.00000 0.00000 0.00034 0.00034 -1.91902 D18 2.14194 -0.00001 0.00000 0.00027 0.00027 2.14221 D19 -1.38530 -0.00001 0.00000 0.00018 0.00018 -1.38513 D20 1.23677 -0.00002 0.00000 -0.00068 -0.00068 1.23609 D21 -3.05318 -0.00002 0.00000 -0.00068 -0.00068 -3.05386 D22 -0.90756 -0.00002 0.00000 -0.00071 -0.00071 -0.90827 D23 -0.94222 0.00000 0.00000 -0.00073 -0.00073 -0.94295 D24 1.05101 -0.00001 0.00000 -0.00073 -0.00073 1.05028 D25 -3.08655 -0.00001 0.00000 -0.00076 -0.00076 -3.08732 D26 2.15432 0.00000 0.00000 -0.00065 -0.00065 2.15367 D27 -1.78140 -0.00002 0.00000 0.00086 0.00086 -1.78053 D28 1.78831 -0.00002 0.00000 0.00000 0.00000 1.78831 D29 -1.32433 -0.00002 0.00000 0.00077 0.00077 -1.32356 D30 2.24538 -0.00002 0.00000 -0.00009 -0.00009 2.24529 D31 2.71318 0.00000 0.00000 0.00081 0.00081 2.71399 D32 -0.00029 0.00000 0.00000 -0.00005 -0.00005 -0.00035 D33 -0.00079 -0.00001 0.00000 0.00076 0.00076 -0.00003 D34 -2.71427 -0.00001 0.00000 -0.00010 -0.00010 -2.71437 D35 1.57462 0.00002 0.00000 0.00043 0.00043 1.57505 D36 -1.96926 0.00002 0.00000 0.00117 0.00117 -1.96808 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.206477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841693 0.404338 0.023787 2 1 0 -1.050953 1.458678 0.146773 3 1 0 -0.452735 0.154288 -0.958390 4 6 0 -1.452239 -0.538636 0.824838 5 1 0 -2.148479 -0.227276 1.603102 6 6 0 -1.030003 -1.884926 0.803272 7 1 0 -1.416872 -2.560666 1.565565 8 6 0 0.002441 -2.286673 -0.019154 9 1 0 0.170242 -1.830915 -0.990009 10 1 0 0.433513 -3.274899 0.071187 11 6 0 1.556443 -1.057214 0.718870 12 1 0 1.587520 -1.641223 1.630781 13 1 0 2.208010 -1.422825 -0.064865 14 6 0 1.142908 0.261001 0.740398 15 1 0 1.461572 0.956463 -0.025906 16 1 0 0.843112 0.730643 1.669456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081919 0.000000 3 H 1.085580 1.811265 0.000000 4 C 1.379728 2.147107 2.158484 0.000000 5 H 2.144962 2.483526 3.095541 1.089674 0.000000 6 C 2.425652 3.407510 2.755918 1.411115 2.153723 7 H 3.391041 4.278083 3.830259 2.153725 2.445683 8 C 2.820628 3.894204 2.654739 2.425706 3.391059 9 H 2.654835 3.688497 2.080897 2.756102 3.830450 10 H 3.894250 4.961462 3.688467 3.407519 4.278020 11 C 2.893152 3.668176 2.884048 3.054885 3.898347 12 H 3.559188 4.332806 3.753706 3.332473 3.994709 13 H 3.556272 4.355306 3.219509 3.869210 4.815646 14 C 2.114880 2.569017 2.333098 2.716863 3.437427 15 H 2.369038 2.568038 2.275430 3.383694 4.133688 16 H 2.377660 2.536943 2.986131 2.755556 3.141915 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379755 2.144961 0.000000 9 H 2.158556 3.095550 1.085556 0.000000 10 H 2.147056 2.483389 1.081932 1.811227 0.000000 11 C 2.716971 3.437712 2.114515 2.332474 2.568773 12 H 2.756009 3.142610 2.377261 2.985498 2.536329 13 H 3.384069 4.134339 2.369147 2.274846 2.568565 14 C 3.054587 3.898100 2.892789 2.883834 3.667925 15 H 3.868976 4.815435 3.556267 3.219705 4.355543 16 H 3.331671 3.993875 3.558416 3.753276 4.332043 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082798 1.818770 0.000000 14 C 1.381725 2.146839 2.148991 0.000000 15 H 2.149089 3.083577 2.493933 1.082791 0.000000 16 H 2.146831 2.486239 3.083544 1.083323 1.818720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381524 -1.409874 0.509733 2 1 0 -0.269185 -2.480421 0.400842 3 1 0 -0.065608 -1.040322 1.480358 4 6 0 -1.261150 -0.704008 -0.285038 5 1 0 -1.848006 -1.220529 -1.044114 6 6 0 -1.259314 0.707106 -0.285045 7 1 0 -1.845025 1.225152 -1.043961 8 6 0 -0.377712 1.410752 0.509552 9 1 0 -0.062562 1.040572 1.480160 10 1 0 -0.262855 2.481038 0.400584 11 6 0 1.457418 0.689094 -0.253783 12 1 0 1.294963 1.241845 -1.171220 13 1 0 1.985571 1.244168 0.511332 14 6 0 1.455514 -0.692629 -0.254187 15 1 0 1.982097 -1.249762 0.510502 16 1 0 1.291219 -1.244391 -1.171877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990953 3.8662604 2.4555851 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467168015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000044 -0.000049 0.001295 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860206435 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019777 0.000009335 -0.000024896 2 1 0.000002021 0.000000644 0.000000177 3 1 0.000006705 0.000004811 0.000014735 4 6 -0.000008536 -0.000032036 0.000019951 5 1 -0.000000572 -0.000001900 0.000001542 6 6 -0.000024310 0.000012860 0.000012641 7 1 0.000002909 0.000003102 0.000006127 8 6 0.000009224 -0.000008985 -0.000019056 9 1 -0.000008830 0.000002695 -0.000003022 10 1 0.000007168 0.000002012 -0.000000261 11 6 0.000014124 -0.000029137 0.000003803 12 1 -0.000007141 -0.000004471 -0.000001617 13 1 0.000005448 -0.000004767 -0.000001036 14 6 -0.000015832 0.000047937 -0.000006703 15 1 0.000008564 -0.000002692 -0.000003286 16 1 -0.000010720 0.000000591 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047937 RMS 0.000013333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041788 RMS 0.000008222 Search for a saddle point. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10764 0.00261 0.00811 0.01045 0.01147 Eigenvalues --- 0.01190 0.01805 0.01888 0.02155 0.02229 Eigenvalues --- 0.02686 0.02797 0.03052 0.03367 0.03932 Eigenvalues --- 0.04270 0.05049 0.05601 0.06628 0.07459 Eigenvalues --- 0.08575 0.08830 0.09414 0.10461 0.10944 Eigenvalues --- 0.11263 0.11554 0.13822 0.23106 0.24987 Eigenvalues --- 0.25325 0.26259 0.27011 0.27173 0.27425 Eigenvalues --- 0.27688 0.27849 0.28221 0.40817 0.66116 Eigenvalues --- 0.67735 0.71256 Eigenvectors required to have negative eigenvalues: R11 A4 D2 D6 D31 1 -0.53849 -0.32725 -0.23214 0.20997 -0.20828 R4 D36 D5 A16 D12 1 -0.20534 -0.18876 0.18589 -0.17786 -0.16404 RFO step: Lambda0=5.931730329D-09 Lambda=-4.72741231D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027905 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05145 -0.00001 0.00000 -0.00003 -0.00003 2.05142 R3 2.60731 0.00003 0.00000 0.00005 0.00005 2.60736 R4 4.29994 -0.00001 0.00000 -0.00031 -0.00031 4.29963 R5 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R6 2.66662 -0.00002 0.00000 -0.00001 -0.00001 2.66661 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R8 2.60736 0.00002 0.00000 0.00001 0.00001 2.60737 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R11 3.99585 -0.00001 0.00000 0.00026 0.00026 3.99611 R12 4.40774 0.00000 0.00000 0.00036 0.00036 4.40810 R13 4.29884 0.00001 0.00000 0.00062 0.00062 4.29946 R14 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R15 2.04619 0.00001 0.00000 0.00000 0.00000 2.04619 R16 2.61108 0.00004 0.00000 0.00005 0.00005 2.61113 R17 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R18 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 A1 1.97862 0.00000 0.00000 -0.00003 -0.00003 1.97859 A2 2.11115 0.00000 0.00000 -0.00005 -0.00005 2.11111 A3 2.12517 0.00000 0.00000 0.00006 0.00006 2.12522 A4 1.41968 0.00000 0.00000 0.00029 0.00029 1.41997 A5 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A6 2.10688 0.00000 0.00000 -0.00002 -0.00002 2.10686 A7 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06547 A9 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A10 2.09681 0.00000 0.00000 0.00005 0.00005 2.09685 A11 2.12528 0.00000 0.00000 -0.00006 -0.00006 2.12522 A12 2.11101 0.00000 0.00000 0.00012 0.00012 2.11113 A13 1.74425 -0.00001 0.00000 -0.00021 -0.00021 1.74403 A14 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A15 1.78147 0.00000 0.00000 -0.00008 -0.00008 1.78140 A16 1.42030 0.00000 0.00000 -0.00028 -0.00028 1.42001 A17 1.57223 -0.00001 0.00000 -0.00004 -0.00004 1.57219 A18 1.56408 0.00000 0.00000 -0.00012 -0.00012 1.56396 A19 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A20 2.04311 -0.00001 0.00000 0.00000 0.00000 2.04310 A21 1.72137 0.00000 0.00000 -0.00024 -0.00024 1.72113 A22 1.99324 0.00000 0.00000 0.00002 0.00002 1.99326 A23 2.10572 0.00001 0.00000 0.00000 0.00000 2.10572 A24 2.11006 0.00000 0.00000 0.00004 0.00004 2.11010 A25 2.11024 -0.00001 0.00000 -0.00013 -0.00013 2.11011 A26 2.10572 0.00001 0.00000 0.00004 0.00004 2.10576 A27 1.99318 0.00000 0.00000 0.00008 0.00008 1.99326 A28 1.38574 -0.00001 0.00000 -0.00010 -0.00010 1.38565 D1 1.38493 -0.00001 0.00000 0.00010 0.00010 1.38503 D2 -2.14216 -0.00001 0.00000 0.00005 0.00005 -2.14211 D3 -0.01210 0.00000 0.00000 -0.00012 -0.00012 -0.01222 D4 -2.97151 0.00000 0.00000 -0.00013 -0.00013 -2.97164 D5 -2.73942 0.00000 0.00000 -0.00007 -0.00007 -2.73948 D6 0.58436 0.00000 0.00000 -0.00007 -0.00007 0.58429 D7 0.87147 -0.00001 0.00000 -0.00042 -0.00042 0.87104 D8 2.96289 0.00000 0.00000 -0.00016 -0.00016 2.96273 D9 0.00019 0.00000 0.00000 -0.00013 -0.00013 0.00005 D10 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D11 -2.96243 0.00000 0.00000 -0.00014 -0.00014 -2.96257 D12 -0.58444 0.00000 0.00000 0.00024 0.00024 -0.58420 D13 2.97167 -0.00001 0.00000 -0.00002 -0.00002 2.97165 D14 1.04048 0.00000 0.00000 0.00018 0.00018 1.04066 D15 2.73924 0.00000 0.00000 0.00027 0.00027 2.73951 D16 0.01217 0.00000 0.00000 0.00001 0.00001 0.01218 D17 -1.91902 0.00000 0.00000 0.00021 0.00021 -1.91881 D18 2.14221 0.00000 0.00000 -0.00006 -0.00006 2.14214 D19 -1.38513 0.00000 0.00000 0.00020 0.00020 -1.38493 D20 1.23609 -0.00001 0.00000 -0.00058 -0.00058 1.23551 D21 -3.05386 -0.00001 0.00000 -0.00055 -0.00055 -3.05442 D22 -0.90827 -0.00001 0.00000 -0.00056 -0.00056 -0.90884 D23 -0.94295 0.00000 0.00000 -0.00060 -0.00060 -0.94355 D24 1.05028 0.00000 0.00000 -0.00057 -0.00057 1.04971 D25 -3.08732 -0.00001 0.00000 -0.00058 -0.00058 -3.08790 D26 2.15367 0.00000 0.00000 -0.00063 -0.00063 2.15304 D27 -1.78053 0.00000 0.00000 0.00029 0.00029 -1.78024 D28 1.78831 -0.00001 0.00000 0.00030 0.00030 1.78861 D29 -1.32356 -0.00001 0.00000 0.00012 0.00012 -1.32344 D30 2.24529 -0.00001 0.00000 0.00013 0.00013 2.24542 D31 2.71399 0.00000 0.00000 0.00033 0.00033 2.71433 D32 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D33 -0.00003 0.00000 0.00000 0.00015 0.00015 0.00012 D34 -2.71437 0.00000 0.00000 0.00016 0.00016 -2.71421 D35 1.57505 0.00000 0.00000 0.00018 0.00018 1.57523 D36 -1.96808 0.00000 0.00000 0.00017 0.00017 -1.96792 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.067100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(3,15) 2.2754 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1145 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3325 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2748 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3666 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9601 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7632 -DE/DX = 0.0 ! ! A4 A(1,3,15) 81.3416 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.1402 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.7151 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.3406 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.341 -DE/DX = 0.0 ! ! A9 A(4,6,8) 120.7176 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.1381 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.7698 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9519 -DE/DX = 0.0 ! ! A13 A(6,8,11) 99.9381 -DE/DX = 0.0 ! ! A14 A(9,8,10) 113.3637 -DE/DX = 0.0 ! ! A15 A(10,8,11) 102.0709 -DE/DX = 0.0 ! ! A16 A(8,9,13) 81.3771 -DE/DX = 0.0 ! ! A17 A(8,11,12) 90.0823 -DE/DX = 0.0 ! ! A18 A(8,11,13) 89.615 -DE/DX = 0.0 ! ! A19 A(8,11,14) 109.8889 -DE/DX = 0.0 ! ! A20 A(9,11,12) 117.0613 -DE/DX = 0.0 ! ! A21 A(9,11,14) 98.6274 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.204 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8977 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.9077 -DE/DX = 0.0 ! ! A26 A(11,14,16) 120.6491 -DE/DX = 0.0 ! ! A27 A(15,14,16) 114.2007 -DE/DX = 0.0 ! ! A28 A(3,15,14) 79.3973 -DE/DX = 0.0 ! ! D1 D(2,1,3,15) 79.3506 -DE/DX = 0.0 ! ! D2 D(4,1,3,15) -122.7365 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -0.6934 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -170.2549 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -156.9571 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.4814 -DE/DX = 0.0 ! ! D7 D(1,3,15,14) 49.9314 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 169.761 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) 0.0106 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) 0.0155 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -169.7348 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -33.4861 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) 170.264 -DE/DX = 0.0 ! ! D14 D(4,6,8,11) 59.6151 -DE/DX = 0.0 ! ! D15 D(7,6,8,9) 156.9471 -DE/DX = 0.0 ! ! D16 D(7,6,8,10) 0.6972 -DE/DX = 0.0 ! ! D17 D(7,6,8,11) -109.9516 -DE/DX = 0.0 ! ! D18 D(6,8,9,13) 122.7394 -DE/DX = 0.0 ! ! D19 D(10,8,9,13) -79.362 -DE/DX = 0.0 ! ! D20 D(6,8,11,12) 70.8227 -DE/DX = 0.0 ! ! D21 D(6,8,11,13) -174.9733 -DE/DX = 0.0 ! ! D22 D(6,8,11,14) -52.0402 -DE/DX = 0.0 ! ! D23 D(10,8,11,12) -54.0273 -DE/DX = 0.0 ! ! D24 D(10,8,11,13) 60.1767 -DE/DX = 0.0 ! ! D25 D(10,8,11,14) -176.8902 -DE/DX = 0.0 ! ! D26 D(8,9,11,13) 123.3963 -DE/DX = 0.0 ! ! D27 D(8,11,14,15) -102.0169 -DE/DX = 0.0 ! ! D28 D(8,11,14,16) 102.4628 -DE/DX = 0.0 ! ! D29 D(9,11,14,15) -75.8341 -DE/DX = 0.0 ! ! D30 D(9,11,14,16) 128.6455 -DE/DX = 0.0 ! ! D31 D(12,11,14,15) 155.5004 -DE/DX = 0.0 ! ! D32 D(12,11,14,16) -0.02 -DE/DX = 0.0 ! ! D33 D(13,11,14,15) -0.0017 -DE/DX = 0.0 ! ! D34 D(13,11,14,16) -155.522 -DE/DX = 0.0 ! ! D35 D(11,14,15,3) 90.2434 -DE/DX = 0.0 ! ! D36 D(16,14,15,3) -112.7629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841693 0.404338 0.023787 2 1 0 -1.050953 1.458678 0.146773 3 1 0 -0.452735 0.154288 -0.958390 4 6 0 -1.452239 -0.538636 0.824838 5 1 0 -2.148479 -0.227276 1.603102 6 6 0 -1.030003 -1.884926 0.803272 7 1 0 -1.416872 -2.560666 1.565565 8 6 0 0.002441 -2.286673 -0.019154 9 1 0 0.170242 -1.830915 -0.990009 10 1 0 0.433513 -3.274899 0.071187 11 6 0 1.556443 -1.057214 0.718870 12 1 0 1.587520 -1.641223 1.630781 13 1 0 2.208010 -1.422825 -0.064865 14 6 0 1.142908 0.261001 0.740398 15 1 0 1.461572 0.956463 -0.025906 16 1 0 0.843112 0.730643 1.669456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081919 0.000000 3 H 1.085580 1.811265 0.000000 4 C 1.379728 2.147107 2.158484 0.000000 5 H 2.144962 2.483526 3.095541 1.089674 0.000000 6 C 2.425652 3.407510 2.755918 1.411115 2.153723 7 H 3.391041 4.278083 3.830259 2.153725 2.445683 8 C 2.820628 3.894204 2.654739 2.425706 3.391059 9 H 2.654835 3.688497 2.080897 2.756102 3.830450 10 H 3.894250 4.961462 3.688467 3.407519 4.278020 11 C 2.893152 3.668176 2.884048 3.054885 3.898347 12 H 3.559188 4.332806 3.753706 3.332473 3.994709 13 H 3.556272 4.355306 3.219509 3.869210 4.815646 14 C 2.114880 2.569017 2.333098 2.716863 3.437427 15 H 2.369038 2.568038 2.275430 3.383694 4.133688 16 H 2.377660 2.536943 2.986131 2.755556 3.141915 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379755 2.144961 0.000000 9 H 2.158556 3.095550 1.085556 0.000000 10 H 2.147056 2.483389 1.081932 1.811227 0.000000 11 C 2.716971 3.437712 2.114515 2.332474 2.568773 12 H 2.756009 3.142610 2.377261 2.985498 2.536329 13 H 3.384069 4.134339 2.369147 2.274846 2.568565 14 C 3.054587 3.898100 2.892789 2.883834 3.667925 15 H 3.868976 4.815435 3.556267 3.219705 4.355543 16 H 3.331671 3.993875 3.558416 3.753276 4.332043 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082798 1.818770 0.000000 14 C 1.381725 2.146839 2.148991 0.000000 15 H 2.149089 3.083577 2.493933 1.082791 0.000000 16 H 2.146831 2.486239 3.083544 1.083323 1.818720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381524 -1.409874 0.509733 2 1 0 -0.269185 -2.480421 0.400842 3 1 0 -0.065608 -1.040322 1.480358 4 6 0 -1.261150 -0.704008 -0.285038 5 1 0 -1.848006 -1.220529 -1.044114 6 6 0 -1.259314 0.707106 -0.285045 7 1 0 -1.845025 1.225152 -1.043961 8 6 0 -0.377712 1.410752 0.509552 9 1 0 -0.062562 1.040572 1.480160 10 1 0 -0.262855 2.481038 0.400584 11 6 0 1.457418 0.689094 -0.253783 12 1 0 1.294963 1.241845 -1.171220 13 1 0 1.985571 1.244168 0.511332 14 6 0 1.455514 -0.692629 -0.254187 15 1 0 1.982097 -1.249762 0.510502 16 1 0 1.291219 -1.244391 -1.171877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990953 3.8662604 2.4555851 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.34934 -0.08960 -0.47052 0.36873 0.04122 2 1PX -0.04135 0.11779 0.05600 0.05833 -0.16475 3 1PY 0.09851 -0.03997 0.01105 -0.08504 0.02331 4 1PZ -0.05785 0.03551 0.05756 0.12100 -0.05071 5 2 H 1S 0.12144 -0.01642 -0.22678 0.21655 -0.00743 6 3 H 1S 0.16150 -0.00787 -0.17523 0.23628 -0.03402 7 4 C 1S 0.42076 -0.30418 -0.28771 -0.26956 0.18327 8 1PX 0.08927 0.01570 -0.08285 0.14963 -0.01626 9 1PY 0.06838 -0.06935 0.20479 -0.20420 -0.12105 10 1PZ 0.05899 -0.01166 -0.06470 0.17739 0.00865 11 5 H 1S 0.13872 -0.12370 -0.13513 -0.18302 0.11917 12 6 C 1S 0.42076 -0.30390 0.28798 -0.26967 -0.18312 13 1PX 0.08910 0.01598 0.08337 0.15017 0.01581 14 1PY -0.06861 0.06951 0.20453 0.20374 -0.12124 15 1PZ 0.05899 -0.01158 0.06469 0.17734 -0.00876 16 7 H 1S 0.13872 -0.12357 0.13525 -0.18308 -0.11906 17 8 C 1S 0.34937 -0.08908 0.47064 0.36863 -0.04141 18 1PX -0.04159 0.11789 -0.05609 0.05862 0.16484 19 1PY -0.09840 0.03966 0.01118 0.08490 0.02284 20 1PZ -0.05783 0.03544 -0.05755 0.12102 0.05068 21 9 H 1S 0.16153 -0.00764 0.17527 0.23627 0.03395 22 10 H 1S 0.12146 -0.01619 0.22682 0.21650 0.00729 23 11 C 1S 0.27708 0.50624 0.11906 -0.12788 0.40900 24 1PX -0.04601 0.04465 -0.03275 -0.05728 0.03737 25 1PY -0.06280 -0.14403 0.08529 0.08329 0.27837 26 1PZ 0.01255 -0.00513 0.01095 0.06222 -0.00311 27 12 H 1S 0.11892 0.19668 0.08195 -0.05934 0.27195 28 13 H 1S 0.11323 0.21073 0.07920 -0.01895 0.28969 29 14 C 1S 0.27706 0.50609 -0.11963 -0.12811 -0.40898 30 1PX -0.04583 0.04507 0.03288 -0.05749 -0.03654 31 1PY 0.06293 0.14401 0.08504 -0.08302 0.27851 32 1PZ 0.01258 -0.00506 -0.01091 0.06219 0.00326 33 15 H 1S 0.11322 0.21062 -0.07946 -0.01908 -0.28972 34 16 H 1S 0.11892 0.19658 -0.08216 -0.05950 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.23979 0.06011 -0.00927 -0.00419 0.02875 2 1PX 0.14973 -0.01594 0.08303 0.24076 0.00978 3 1PY -0.11935 -0.34621 -0.09888 -0.04846 -0.04926 4 1PZ 0.25306 -0.15533 0.15873 0.30683 0.14798 5 2 H 1S 0.18740 0.26314 0.05773 0.03526 0.03403 6 3 H 1S 0.24396 -0.14802 0.10455 0.23685 0.10533 7 4 C 1S -0.28058 0.00136 0.02505 -0.01988 -0.01979 8 1PX 0.07065 -0.13064 -0.20760 -0.18606 -0.14051 9 1PY 0.16657 -0.29706 0.03828 0.28639 -0.05498 10 1PZ 0.11743 -0.23164 -0.13237 -0.15998 -0.07096 11 5 H 1S -0.25961 0.24391 0.13832 0.04713 0.10231 12 6 C 1S 0.28061 0.00137 0.02505 -0.01987 -0.01979 13 1PX -0.07028 -0.12990 -0.20773 -0.18684 -0.14022 14 1PY 0.16667 0.29740 -0.03775 -0.28590 0.05532 15 1PZ -0.11737 -0.23165 -0.13230 -0.16000 -0.07077 16 7 H 1S 0.25960 0.24393 0.13832 0.04717 0.10215 17 8 C 1S -0.23980 0.06005 -0.00922 -0.00423 0.02881 18 1PX -0.15006 -0.01510 0.08325 0.24097 0.00988 19 1PY -0.11902 0.34621 0.09862 0.04792 0.04890 20 1PZ -0.25299 -0.15541 0.15887 0.30672 0.14801 21 9 H 1S -0.24394 -0.14807 0.10470 0.23679 0.10544 22 10 H 1S -0.18741 0.26311 0.05768 0.03526 0.03380 23 11 C 1S 0.14384 0.01038 -0.00307 -0.02078 0.02205 24 1PX 0.03205 0.00578 0.20016 -0.10948 -0.11654 25 1PY 0.09358 0.09574 0.04427 0.19122 -0.56115 26 1PZ -0.04967 -0.13633 0.42625 -0.22201 -0.03010 27 12 H 1S 0.12473 0.11919 -0.24209 0.19880 -0.17007 28 13 H 1S 0.07768 -0.02121 0.28217 -0.07450 -0.25519 29 14 C 1S -0.14379 0.01034 -0.00303 -0.02074 0.02209 30 1PX -0.03164 0.00551 0.20007 -0.10998 -0.11496 31 1PY 0.09377 -0.09565 -0.04511 -0.19081 0.56147 32 1PZ 0.04978 -0.13630 0.42616 -0.22213 -0.02988 33 15 H 1S -0.07763 -0.02117 0.28216 -0.07444 -0.25526 34 16 H 1S -0.12479 0.11910 -0.24204 0.19884 -0.16994 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S 0.05072 0.00694 -0.05272 0.00573 0.01050 2 1PX -0.08699 0.31309 0.11312 -0.07473 -0.10590 3 1PY 0.48477 -0.04655 0.01127 -0.32986 -0.05650 4 1PZ 0.11779 -0.22551 0.29525 -0.03767 -0.23672 5 2 H 1S -0.34736 0.08472 -0.05393 0.26975 0.06236 6 3 H 1S 0.18676 -0.09071 0.20066 -0.15870 -0.18438 7 4 C 1S 0.06368 -0.02293 0.06565 0.04695 -0.02030 8 1PX 0.14258 0.28434 -0.25189 -0.04167 0.14712 9 1PY 0.00378 0.18441 -0.02538 0.38711 -0.00580 10 1PZ 0.20142 -0.27657 -0.20606 0.19853 0.13742 11 5 H 1S -0.12687 -0.05390 0.27273 -0.22263 -0.16173 12 6 C 1S -0.06369 -0.02326 -0.06551 0.04698 0.02026 13 1PX -0.14297 0.28483 0.25057 -0.04293 -0.14722 14 1PY 0.00432 -0.18526 -0.02543 -0.38701 -0.00496 15 1PZ -0.20120 -0.27588 0.20735 0.19833 -0.13755 16 7 H 1S 0.12697 -0.05501 -0.27260 -0.22234 0.16201 17 8 C 1S -0.05071 0.00712 0.05270 0.00572 -0.01051 18 1PX 0.08793 0.31277 -0.11456 -0.07380 0.10591 19 1PY 0.48460 0.04617 0.01144 0.32994 -0.05721 20 1PZ -0.11756 -0.22704 -0.29418 -0.03714 0.23677 21 9 H 1S -0.18662 -0.09179 -0.20028 -0.15829 0.18459 22 10 H 1S 0.34736 0.08520 0.05367 0.26964 -0.06274 23 11 C 1S -0.02232 -0.01002 0.00112 0.00356 -0.00033 24 1PX -0.00014 -0.30367 -0.11824 0.16828 -0.15854 25 1PY -0.00372 -0.03377 0.00212 -0.10886 -0.00063 26 1PZ -0.04551 0.18876 -0.27022 -0.04940 -0.37586 27 12 H 1S 0.02442 -0.09120 0.19991 -0.03120 0.27947 28 13 H 1S -0.03502 -0.02553 -0.20531 -0.00892 -0.28246 29 14 C 1S 0.02238 -0.01004 -0.00108 0.00357 0.00034 30 1PX 0.00039 -0.30295 0.11991 0.16866 0.15835 31 1PY -0.00333 0.03453 0.00156 0.10842 -0.00130 32 1PZ 0.04545 0.19011 0.26936 -0.04904 0.37587 33 15 H 1S 0.03492 -0.02452 0.20548 -0.00871 0.28238 34 16 H 1S -0.02455 -0.09214 -0.19957 -0.03145 -0.27947 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03067 0.09827 1 1 C 1S 0.05794 0.04393 0.08131 -0.01809 -0.04925 2 1PX 0.46858 0.03090 0.48003 0.03086 -0.34800 3 1PY 0.15986 0.03674 0.14412 -0.00626 -0.09777 4 1PZ -0.26394 0.04493 -0.28360 -0.02189 0.17985 5 2 H 1S -0.04141 -0.00836 -0.00708 -0.00185 -0.02129 6 3 H 1S 0.00756 0.09695 -0.01195 -0.07276 0.01736 7 4 C 1S 0.00042 -0.00638 0.00424 0.01677 -0.05368 8 1PX 0.20980 0.33989 -0.22858 -0.34396 0.30366 9 1PY 0.03520 0.02105 -0.04704 -0.00889 0.00248 10 1PZ -0.25693 -0.29422 0.20871 0.29278 -0.29849 11 5 H 1S 0.05385 0.00613 0.03358 -0.01094 0.00102 12 6 C 1S -0.00056 -0.00636 0.00425 -0.01677 0.05367 13 1PX -0.20326 0.34363 -0.22918 0.34327 -0.30363 14 1PY 0.03535 -0.02260 0.04765 -0.00966 0.00327 15 1PZ 0.25137 -0.29911 0.20939 -0.29232 0.29862 16 7 H 1S -0.05367 0.00718 0.03355 0.01100 -0.00096 17 8 C 1S -0.05714 0.04501 0.08131 0.01832 0.04929 18 1PX -0.46738 0.03956 0.47958 -0.02961 0.34793 19 1PY 0.16027 -0.03979 -0.14528 -0.00658 -0.09867 20 1PZ 0.26479 0.04012 -0.28366 0.02116 -0.17997 21 9 H 1S -0.00570 0.09718 -0.01212 0.07278 -0.01733 22 10 H 1S 0.04124 -0.00912 -0.00711 0.00184 0.02128 23 11 C 1S 0.02485 -0.07538 -0.04528 -0.07020 -0.05853 24 1PX 0.22245 0.47513 0.21339 0.48735 0.34853 25 1PY 0.02147 -0.10084 -0.04235 -0.07099 -0.05679 26 1PZ -0.11058 -0.18464 -0.09050 -0.19698 -0.14639 27 12 H 1S 0.07546 -0.02420 -0.04282 0.03126 0.00196 28 13 H 1S 0.05211 -0.01057 -0.04860 0.04299 -0.00081 29 14 C 1S -0.02625 -0.07487 -0.04545 0.07004 0.05846 30 1PX -0.21356 0.47948 0.21488 -0.48702 -0.34851 31 1PY 0.02392 0.09918 0.04197 -0.06962 -0.05587 32 1PZ 0.10712 -0.18670 -0.09113 0.19679 0.14640 33 15 H 1S -0.05235 -0.00963 -0.04853 -0.04312 0.00078 34 16 H 1S -0.07582 -0.02279 -0.04266 -0.03131 -0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03950 -0.14398 -0.02900 -0.01904 0.14509 2 1PX -0.12970 0.22008 0.00097 0.00921 -0.10869 3 1PY 0.22604 -0.08955 0.00226 -0.04004 0.40408 4 1PZ -0.02693 0.31193 -0.00540 -0.01832 0.08014 5 2 H 1S 0.24693 0.04555 0.02677 -0.02800 0.29840 6 3 H 1S -0.07522 -0.20595 0.01924 0.03885 -0.28610 7 4 C 1S 0.14346 0.07206 -0.00643 0.02413 -0.24160 8 1PX -0.05632 0.29660 -0.00672 0.00116 -0.07190 9 1PY 0.56928 -0.06272 -0.03688 -0.01763 0.15082 10 1PZ -0.04731 0.29523 0.00625 0.00469 -0.06958 11 5 H 1S 0.11079 0.31081 -0.01440 -0.02094 0.16598 12 6 C 1S -0.14342 0.07214 0.00605 0.02413 -0.24232 13 1PX 0.05790 0.29682 0.00654 0.00123 -0.07273 14 1PY 0.56917 0.06176 -0.03718 0.01688 -0.15053 15 1PZ 0.04739 0.29508 -0.00642 0.00453 -0.06988 16 7 H 1S -0.11072 0.31078 0.01463 -0.02063 0.16608 17 8 C 1S -0.03954 -0.14399 0.02943 -0.01839 0.14548 18 1PX 0.13033 0.22030 -0.00115 0.00922 -0.11006 19 1PY 0.22580 0.08900 0.00162 0.04008 -0.40398 20 1PZ 0.02698 0.31184 0.00568 -0.01835 0.07968 21 9 H 1S 0.07517 -0.20587 -0.01991 0.03855 -0.28586 22 10 H 1S -0.24697 0.04560 -0.02640 -0.02858 0.29824 23 11 C 1S -0.01087 0.00309 -0.20480 -0.02680 0.01622 24 1PX 0.00027 -0.01141 0.07070 -0.17140 -0.00044 25 1PY 0.02359 0.00196 0.62760 -0.01509 0.01629 26 1PZ -0.00049 -0.00453 -0.02210 -0.39962 -0.04778 27 12 H 1S -0.00330 -0.00749 -0.16335 -0.36732 -0.06347 28 13 H 1S -0.00908 0.00533 -0.16943 0.41084 0.02800 29 14 C 1S 0.01089 0.00310 0.20539 -0.02306 0.01617 30 1PX -0.00021 -0.01144 -0.06569 -0.17272 -0.00059 31 1PY 0.02359 -0.00177 0.62729 0.02753 -0.01611 32 1PZ 0.00050 -0.00454 0.02995 -0.39901 -0.04779 33 15 H 1S 0.00907 0.00542 0.16160 0.41395 0.02811 34 16 H 1S 0.00328 -0.00744 0.17007 -0.36410 -0.06336 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.21333 0.16710 0.39967 -0.00844 -0.18665 2 1PX 0.23204 0.01932 0.04565 0.01078 -0.05040 3 1PY -0.03936 0.11587 -0.14263 0.01533 0.36988 4 1PZ 0.34148 0.15103 0.14481 -0.01121 0.00782 5 2 H 1S 0.14819 0.00130 -0.38434 0.00019 0.43433 6 3 H 1S -0.20143 -0.31414 -0.32124 -0.00294 0.02468 7 4 C 1S 0.35230 -0.34053 -0.00628 -0.07365 -0.15140 8 1PX 0.24871 0.13137 -0.05832 0.04257 -0.07900 9 1PY -0.03172 -0.05542 0.03324 0.00468 -0.28436 10 1PZ 0.17401 0.15549 -0.08059 0.07039 -0.10163 11 5 H 1S -0.04824 0.39981 -0.05184 0.11416 -0.11027 12 6 C 1S -0.35186 0.34035 -0.00628 0.07384 0.15134 13 1PX -0.24872 -0.13162 -0.05836 -0.04258 0.07826 14 1PY -0.03081 -0.05522 -0.03312 0.00496 -0.28459 15 1PZ -0.17391 -0.15550 -0.08052 -0.07041 0.10159 16 7 H 1S 0.04789 -0.39970 -0.05177 -0.11439 0.11029 17 8 C 1S 0.21315 -0.16688 0.39969 0.00813 0.18663 18 1PX -0.23202 -0.01914 0.04602 -0.01073 0.05125 19 1PY -0.03814 0.11587 0.14256 0.01525 0.36961 20 1PZ -0.34151 -0.15111 0.14488 0.01121 -0.00783 21 9 H 1S 0.20181 0.31406 -0.32134 0.00312 -0.02472 22 10 H 1S -0.14872 -0.00143 -0.38434 0.00010 -0.43417 23 11 C 1S 0.00706 -0.08899 0.09940 0.47083 0.02692 24 1PX 0.01920 -0.03849 0.02263 0.13200 -0.00498 25 1PY -0.00769 0.02387 0.06779 -0.03133 -0.04027 26 1PZ -0.00264 -0.01456 -0.01962 0.06245 -0.02911 27 12 H 1S -0.00424 0.03592 -0.10367 -0.25295 -0.01890 28 13 H 1S -0.00316 0.07168 -0.07826 -0.40782 0.02311 29 14 C 1S -0.00715 0.08896 0.09903 -0.47074 -0.02690 30 1PX -0.01916 0.03853 0.02238 -0.13201 0.00489 31 1PY -0.00757 0.02377 -0.06805 -0.03098 -0.04031 32 1PZ 0.00288 0.01454 -0.01957 -0.06240 0.02912 33 15 H 1S 0.00303 -0.07163 -0.07816 0.40766 -0.02317 34 16 H 1S 0.00455 -0.03591 -0.10344 0.25290 0.01891 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09235 0.00193 0.10181 0.31166 2 1PX -0.12681 -0.00429 0.04620 0.02349 3 1PY -0.14304 0.02442 0.01107 0.08958 4 1PZ -0.22879 0.01078 0.05682 0.17348 5 2 H 1S -0.19914 0.02386 -0.06187 -0.10420 6 3 H 1S 0.17210 -0.01685 -0.12830 -0.38423 7 4 C 1S -0.29819 -0.01258 0.01762 0.06268 8 1PX 0.06840 -0.01058 -0.03855 -0.19808 9 1PY 0.24339 -0.02374 -0.01473 -0.05172 10 1PZ 0.12825 -0.01414 -0.02864 -0.26130 11 5 H 1S 0.39640 -0.01119 -0.05129 -0.28370 12 6 C 1S -0.29827 0.01274 0.01747 -0.06285 13 1PX 0.06773 0.00995 -0.03850 0.19802 14 1PY -0.24355 -0.02363 0.01515 -0.05237 15 1PZ 0.12810 0.01372 -0.02865 0.26133 16 7 H 1S 0.39636 0.01054 -0.05129 0.28391 17 8 C 1S 0.09259 -0.00030 0.10165 -0.31168 18 1PX -0.12653 0.00500 0.04617 -0.02339 19 1PY 0.14329 0.02430 -0.01146 0.08963 20 1PZ -0.22867 -0.01000 0.05698 -0.17364 21 9 H 1S 0.17183 0.01494 -0.12841 0.38438 22 10 H 1S -0.19923 -0.02492 -0.06146 0.10418 23 11 C 1S -0.04488 -0.11030 -0.35833 0.06488 24 1PX -0.00380 0.16344 -0.05388 -0.01028 25 1PY -0.03316 0.00294 -0.27283 0.01627 26 1PZ 0.00741 0.45152 0.04412 0.00122 27 12 H 1S 0.04545 0.42905 0.37103 -0.05671 28 13 H 1S 0.04070 -0.26855 0.33328 -0.05612 29 14 C 1S -0.04517 0.10507 -0.36007 -0.06471 30 1PX -0.00373 -0.16428 -0.05071 0.01036 31 1PY 0.03319 0.00766 0.27304 0.01611 32 1PZ 0.00752 -0.45086 0.05084 -0.00123 33 15 H 1S 0.04087 0.27344 0.32955 0.05595 34 16 H 1S 0.04572 -0.42367 0.37742 0.05654 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03116 0.98522 3 1PY -0.03053 0.00306 1.08812 4 1PZ 0.03544 0.02445 0.04790 1.07115 5 2 H 1S 0.55287 0.07178 -0.80681 -0.10566 0.86534 6 3 H 1S 0.55216 0.24714 0.30616 0.70775 -0.00635 7 4 C 1S 0.29854 -0.33368 0.25655 -0.27037 -0.01343 8 1PX 0.36379 0.19730 0.34382 -0.51633 -0.01603 9 1PY -0.23932 0.30628 -0.06736 0.18145 0.00254 10 1PZ 0.25176 -0.62748 0.12852 0.07683 -0.00266 11 5 H 1S -0.01269 0.01418 -0.00703 0.02011 -0.01991 12 6 C 1S -0.00276 0.00240 -0.01311 -0.00891 0.04892 13 1PX 0.00709 0.00220 0.01877 0.01476 -0.00318 14 1PY 0.00747 -0.02564 0.01553 -0.00071 -0.06705 15 1PZ -0.01581 0.02080 -0.00116 -0.01489 0.00972 16 7 H 1S 0.03982 -0.05907 0.02676 -0.02001 -0.01274 17 8 C 1S -0.03374 -0.04145 -0.02941 0.01852 0.01342 18 1PX -0.04133 -0.22929 -0.07191 0.12785 0.01320 19 1PY 0.02950 0.07257 0.02696 -0.04475 -0.00997 20 1PZ 0.01851 0.12804 0.04443 -0.11505 -0.00218 21 9 H 1S 0.00452 0.00089 0.01640 0.00241 0.00060 22 10 H 1S 0.01342 0.01324 0.00994 -0.00218 0.00220 23 11 C 1S -0.00427 0.00869 -0.00409 -0.01254 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7 H 1S 0.00759 -0.01954 0.00763 -0.01996 -0.01000 17 8 C 1S 0.00453 -0.00276 0.00708 -0.00749 -0.01580 18 1PX 0.00084 0.00243 0.00223 0.02567 0.02079 19 1PY -0.01640 0.01311 -0.01875 0.01552 0.00112 20 1PZ 0.00242 -0.00890 0.01477 0.00067 -0.01489 21 9 H 1S 0.04880 -0.01652 0.03881 -0.01712 -0.03441 22 10 H 1S 0.00060 0.04892 -0.00300 0.06705 0.00972 23 11 C 1S -0.00851 -0.00625 -0.03934 -0.00574 0.02949 24 1PX 0.05380 0.01331 0.21615 0.02292 -0.17248 25 1PY -0.00741 -0.00014 -0.02961 -0.00577 0.02485 26 1PZ -0.01921 -0.00548 -0.08622 -0.01097 0.06734 27 12 H 1S 0.00253 0.00161 0.00247 -0.00099 -0.00104 28 13 H 1S 0.00585 0.00203 0.00866 0.00211 -0.00719 29 14 C 1S 0.00530 -0.00181 -0.02101 -0.00426 0.02366 30 1PX -0.02222 0.00220 -0.00769 0.00050 0.01321 31 1PY 0.00139 0.00067 0.02389 0.00596 -0.02097 32 1PZ 0.01233 0.00572 -0.00275 -0.00784 0.00326 33 15 H 1S 0.00609 0.00801 -0.03165 -0.00790 0.03354 34 16 H 1S 0.00106 0.00072 -0.02820 -0.00425 0.02075 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00768 -0.05274 1.00951 14 1PY 0.01994 0.02905 -0.02696 0.99315 15 1PZ -0.01001 -0.03460 0.00519 -0.02304 1.05073 16 7 H 1S -0.01510 0.56720 -0.42514 0.38060 -0.56405 17 8 C 1S 0.03981 0.29854 0.36446 0.23837 0.25166 18 1PX -0.05916 -0.33435 0.19539 -0.30698 -0.62782 19 1PY -0.02660 -0.25574 -0.34451 -0.06572 -0.12691 20 1PZ -0.01999 -0.27030 -0.51676 -0.18005 0.07703 21 9 H 1S 0.00759 0.00167 -0.02995 -0.00603 0.00069 22 10 H 1S -0.01274 -0.01343 -0.01604 -0.00249 -0.00265 23 11 C 1S 0.00346 -0.00181 -0.02101 0.00432 0.02368 24 1PX -0.00330 0.00222 -0.00769 -0.00047 0.01324 25 1PY 0.00007 -0.00068 -0.02387 0.00602 0.02095 26 1PZ 0.00160 0.00571 -0.00271 0.00784 0.00325 27 12 H 1S 0.00308 0.00071 -0.02826 0.00433 0.02083 28 13 H 1S 0.00247 0.00802 -0.03159 0.00800 0.03353 29 14 C 1S 0.00421 -0.00625 -0.03932 0.00584 0.02949 30 1PX -0.02532 0.01331 0.21621 -0.02350 -0.17268 31 1PY -0.00139 0.00010 0.02903 -0.00580 -0.02442 32 1PZ 0.00861 -0.00548 -0.08623 0.01120 0.06741 33 15 H 1S 0.00015 0.00204 0.00864 -0.00213 -0.00719 34 16 H 1S 0.00669 0.00161 0.00248 0.00098 -0.00104 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12396 18 1PX 0.01419 0.03122 0.98516 19 1PY 0.00700 0.03045 -0.00279 1.08812 20 1PZ 0.02011 0.03544 0.02433 -0.04796 1.07116 21 9 H 1S 0.07758 0.55216 0.24645 -0.30668 0.70776 22 10 H 1S -0.01992 0.55285 0.07371 0.80665 -0.10572 23 11 C 1S 0.00422 0.01375 0.10900 -0.04842 -0.06674 24 1PX -0.02531 -0.13458 -0.39956 0.14960 0.22195 25 1PY 0.00146 0.01962 0.08633 -0.01764 -0.05022 26 1PZ 0.00859 0.04802 0.17361 -0.05814 -0.09420 27 12 H 1S 0.00669 0.00667 0.01390 -0.00273 -0.01080 28 13 H 1S 0.00014 -0.00045 0.02488 -0.00042 -0.01252 29 14 C 1S 0.00346 -0.00427 0.00869 0.00407 -0.01254 30 1PX -0.00330 0.03246 0.00862 -0.00737 0.01821 31 1PY -0.00006 0.00088 -0.02250 0.01021 0.01453 32 1PZ 0.00161 -0.01397 -0.00301 0.00281 -0.00981 33 15 H 1S 0.00247 0.00898 0.03440 -0.01423 -0.02081 34 16 H 1S 0.00308 0.00881 0.03336 -0.01344 -0.01840 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86535 23 11 C 1S 0.00531 -0.00498 1.11899 24 1PX -0.02225 0.00257 0.01119 1.02286 25 1PY -0.00132 0.00105 0.05836 0.00964 1.02274 26 1PZ 0.01236 -0.00025 -0.00605 0.03898 -0.00823 27 12 H 1S 0.00104 0.00619 0.55444 -0.14349 0.39692 28 13 H 1S 0.00610 0.00680 0.55471 0.38428 0.39786 29 14 C 1S -0.00851 0.00904 0.30559 -0.07466 -0.49425 30 1PX 0.05388 0.00545 -0.07333 0.66175 -0.05356 31 1PY 0.00728 0.01366 0.49441 0.05003 -0.64641 32 1PZ -0.01925 -0.00214 0.03043 -0.22458 0.02014 33 15 H 1S 0.00585 -0.00197 -0.00972 0.01904 0.01499 34 16 H 1S 0.00253 -0.00233 -0.00744 0.01685 0.01200 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S -0.69506 0.85614 28 13 H 1S 0.59540 -0.01059 0.86256 29 14 C 1S 0.03010 -0.00745 -0.00970 1.11900 30 1PX -0.22460 0.01685 0.01900 0.01104 1.02283 31 1PY -0.02002 -0.01204 -0.01501 -0.05838 -0.00966 32 1PZ 0.19341 0.00263 -0.01897 -0.00609 0.03904 33 15 H 1S -0.01895 0.07692 -0.02606 0.55473 0.38318 34 16 H 1S 0.00266 -0.02617 0.07693 0.55444 -0.14481 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00808 1.11572 33 15 H 1S -0.39933 0.59510 0.86255 34 16 H 1S -0.39612 -0.69526 -0.01058 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00961 9 1PY 0.00000 0.00000 0.00000 0.99301 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00951 14 1PY 0.00000 0.00000 0.00000 0.99315 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12396 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07115 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00961 9 1PY 0.99301 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00951 14 1PY 0.99315 15 1PZ 1.05073 16 7 H 1S 0.86250 17 8 C 1S 1.12396 18 1PX 0.98516 19 1PY 1.08812 20 1PZ 1.07116 21 9 H 1S 0.85079 22 10 H 1S 0.86535 23 11 C 1S 1.11899 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11574 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11900 30 1PX 1.02283 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268470 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153858 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153949 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862556 0.000000 0.000000 0.000000 14 C 0.000000 4.280321 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856154 Mulliken charges: 1 1 C -0.268470 2 H 0.134663 3 H 0.149206 4 C -0.153858 5 H 0.137499 6 C -0.153949 7 H 0.137502 8 C -0.268407 9 H 0.149205 10 H 0.134653 11 C -0.280327 12 H 0.143859 13 H 0.137444 14 C -0.280321 15 H 0.137454 16 H 0.143846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015398 4 C -0.016359 6 C -0.016447 8 C 0.015451 11 C 0.000976 14 C 0.000979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440467168015D+02 E-N=-2.461433625487D+02 KE=-2.102710171389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075204 2 O -0.952682 -0.971445 3 O -0.926231 -0.941273 4 O -0.805957 -0.818315 5 O -0.751850 -0.777574 6 O -0.656488 -0.680197 7 O -0.619260 -0.613087 8 O -0.588257 -0.586488 9 O -0.530471 -0.499580 10 O -0.512344 -0.489809 11 O -0.501752 -0.505161 12 O -0.462298 -0.453827 13 O -0.461048 -0.480585 14 O -0.440210 -0.447705 15 O -0.429242 -0.457706 16 O -0.327553 -0.360865 17 O -0.325326 -0.354729 18 V 0.017326 -0.260068 19 V 0.030668 -0.254563 20 V 0.098267 -0.218325 21 V 0.184948 -0.168047 22 V 0.193663 -0.188143 23 V 0.209704 -0.151714 24 V 0.210095 -0.237059 25 V 0.216295 -0.211586 26 V 0.218233 -0.178864 27 V 0.224916 -0.243724 28 V 0.229015 -0.244548 29 V 0.234961 -0.245846 30 V 0.238252 -0.189017 31 V 0.239732 -0.207076 32 V 0.244455 -0.201750 33 V 0.244619 -0.228603 34 V 0.249274 -0.209635 Total kinetic energy from orbitals=-2.102710171389D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|HA3915|19-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.841692587,0.4 043381925,0.0237872423|H,-1.0509525603,1.458678235,0.1467730144|H,-0.4 527353505,0.1542880131,-0.958389702|C,-1.4522394558,-0.538636153,0.824 8378118|H,-2.148478906,-0.2272760549,1.603101635|C,-1.0300025122,-1.88 49264343,0.8032721927|H,-1.4168724715,-2.5606658828,1.5655649059|C,0.0 024406453,-2.2866726157,-0.0191539756|H,0.1702422813,-1.8309146269,-0. 9900090052|H,0.4335132221,-3.2748993686,0.0711874788|C,1.5564430268,-1 .0572135258,0.7188699681|H,1.5875196129,-1.6412229343,1.6307814469|H,2 .2080102549,-1.4228254961,-0.0648649481|C,1.1429084186,0.2610008777,0. 7403982903|H,1.4615720824,0.9564626249,-0.0259064746|H,0.843111939,0.7 306425492,1.6694561193||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=8.545e-009|RMSF=1.333e-005|Dipole=0.1981644,0.0631188,-0.062281 8|PG=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 10:34:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.841692587,0.4043381925,0.0237872423 H,0,-1.0509525603,1.458678235,0.1467730144 H,0,-0.4527353505,0.1542880131,-0.958389702 C,0,-1.4522394558,-0.538636153,0.8248378118 H,0,-2.148478906,-0.2272760549,1.603101635 C,0,-1.0300025122,-1.8849264343,0.8032721927 H,0,-1.4168724715,-2.5606658828,1.5655649059 C,0,0.0024406453,-2.2866726157,-0.0191539756 H,0,0.1702422813,-1.8309146269,-0.9900090052 H,0,0.4335132221,-3.2748993686,0.0711874788 C,0,1.5564430268,-1.0572135258,0.7188699681 H,0,1.5875196129,-1.6412229343,1.6307814469 H,0,2.2080102549,-1.4228254961,-0.0648649481 C,0,1.1429084186,0.2610008777,0.7403982903 H,0,1.4615720824,0.9564626249,-0.0259064746 H,0,0.843111939,0.7306425492,1.6694561193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(3,15) 2.2754 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3325 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2748 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9601 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.7632 calculate D2E/DX2 analytically ! ! A4 A(1,3,15) 81.3416 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.1402 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 120.7151 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.3406 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.341 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 120.7176 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 120.1381 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 121.7698 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 120.9519 calculate D2E/DX2 analytically ! ! A13 A(6,8,11) 99.9381 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 113.3637 calculate D2E/DX2 analytically ! ! A15 A(10,8,11) 102.0709 calculate D2E/DX2 analytically ! ! A16 A(8,9,13) 81.3771 calculate D2E/DX2 analytically ! ! A17 A(8,11,12) 90.0823 calculate D2E/DX2 analytically ! ! A18 A(8,11,13) 89.615 calculate D2E/DX2 analytically ! ! A19 A(8,11,14) 109.8889 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 117.0613 calculate D2E/DX2 analytically ! ! A21 A(9,11,14) 98.6274 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.204 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6489 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.8977 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 120.9077 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 120.6491 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 114.2007 calculate D2E/DX2 analytically ! ! A28 A(3,15,14) 79.3973 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,15) 79.3506 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,15) -122.7365 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -0.6934 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -170.2549 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -156.9571 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 33.4814 calculate D2E/DX2 analytically ! ! D7 D(1,3,15,14) 49.9314 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 169.761 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) 0.0106 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) 0.0155 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) -169.7348 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -33.4861 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) 170.264 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,11) 59.6151 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,9) 156.9471 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,10) 0.6972 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -109.9516 calculate D2E/DX2 analytically ! ! D18 D(6,8,9,13) 122.7394 calculate D2E/DX2 analytically ! ! D19 D(10,8,9,13) -79.362 calculate D2E/DX2 analytically ! ! D20 D(6,8,11,12) 70.8227 calculate D2E/DX2 analytically ! ! D21 D(6,8,11,13) -174.9733 calculate D2E/DX2 analytically ! ! D22 D(6,8,11,14) -52.0402 calculate D2E/DX2 analytically ! ! D23 D(10,8,11,12) -54.0273 calculate D2E/DX2 analytically ! ! D24 D(10,8,11,13) 60.1767 calculate D2E/DX2 analytically ! ! D25 D(10,8,11,14) -176.8902 calculate D2E/DX2 analytically ! ! D26 D(8,9,11,13) 123.3963 calculate D2E/DX2 analytically ! ! D27 D(8,11,14,15) -102.0169 calculate D2E/DX2 analytically ! ! D28 D(8,11,14,16) 102.4628 calculate D2E/DX2 analytically ! ! D29 D(9,11,14,15) -75.8341 calculate D2E/DX2 analytically ! ! D30 D(9,11,14,16) 128.6455 calculate D2E/DX2 analytically ! ! D31 D(12,11,14,15) 155.5004 calculate D2E/DX2 analytically ! ! D32 D(12,11,14,16) -0.02 calculate D2E/DX2 analytically ! ! D33 D(13,11,14,15) -0.0017 calculate D2E/DX2 analytically ! ! D34 D(13,11,14,16) -155.522 calculate D2E/DX2 analytically ! ! D35 D(11,14,15,3) 90.2434 calculate D2E/DX2 analytically ! ! D36 D(16,14,15,3) -112.7629 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841693 0.404338 0.023787 2 1 0 -1.050953 1.458678 0.146773 3 1 0 -0.452735 0.154288 -0.958390 4 6 0 -1.452239 -0.538636 0.824838 5 1 0 -2.148479 -0.227276 1.603102 6 6 0 -1.030003 -1.884926 0.803272 7 1 0 -1.416872 -2.560666 1.565565 8 6 0 0.002441 -2.286673 -0.019154 9 1 0 0.170242 -1.830915 -0.990009 10 1 0 0.433513 -3.274899 0.071187 11 6 0 1.556443 -1.057214 0.718870 12 1 0 1.587520 -1.641223 1.630781 13 1 0 2.208010 -1.422825 -0.064865 14 6 0 1.142908 0.261001 0.740398 15 1 0 1.461572 0.956463 -0.025906 16 1 0 0.843112 0.730643 1.669456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081919 0.000000 3 H 1.085580 1.811265 0.000000 4 C 1.379728 2.147107 2.158484 0.000000 5 H 2.144962 2.483526 3.095541 1.089674 0.000000 6 C 2.425652 3.407510 2.755918 1.411115 2.153723 7 H 3.391041 4.278083 3.830259 2.153725 2.445683 8 C 2.820628 3.894204 2.654739 2.425706 3.391059 9 H 2.654835 3.688497 2.080897 2.756102 3.830450 10 H 3.894250 4.961462 3.688467 3.407519 4.278020 11 C 2.893152 3.668176 2.884048 3.054885 3.898347 12 H 3.559188 4.332806 3.753706 3.332473 3.994709 13 H 3.556272 4.355306 3.219509 3.869210 4.815646 14 C 2.114880 2.569017 2.333098 2.716863 3.437427 15 H 2.369038 2.568038 2.275430 3.383694 4.133688 16 H 2.377660 2.536943 2.986131 2.755556 3.141915 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379755 2.144961 0.000000 9 H 2.158556 3.095550 1.085556 0.000000 10 H 2.147056 2.483389 1.081932 1.811227 0.000000 11 C 2.716971 3.437712 2.114515 2.332474 2.568773 12 H 2.756009 3.142610 2.377261 2.985498 2.536329 13 H 3.384069 4.134339 2.369147 2.274846 2.568565 14 C 3.054587 3.898100 2.892789 2.883834 3.667925 15 H 3.868976 4.815435 3.556267 3.219705 4.355543 16 H 3.331671 3.993875 3.558416 3.753276 4.332043 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082798 1.818770 0.000000 14 C 1.381725 2.146839 2.148991 0.000000 15 H 2.149089 3.083577 2.493933 1.082791 0.000000 16 H 2.146831 2.486239 3.083544 1.083323 1.818720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381524 -1.409874 0.509733 2 1 0 -0.269185 -2.480421 0.400842 3 1 0 -0.065608 -1.040322 1.480358 4 6 0 -1.261150 -0.704008 -0.285038 5 1 0 -1.848006 -1.220529 -1.044114 6 6 0 -1.259314 0.707106 -0.285045 7 1 0 -1.845025 1.225152 -1.043961 8 6 0 -0.377712 1.410752 0.509552 9 1 0 -0.062562 1.040572 1.480160 10 1 0 -0.262855 2.481038 0.400584 11 6 0 1.457418 0.689094 -0.253783 12 1 0 1.294963 1.241845 -1.171220 13 1 0 1.985571 1.244168 0.511332 14 6 0 1.455514 -0.692629 -0.254187 15 1 0 1.982097 -1.249762 0.510502 16 1 0 1.291219 -1.244391 -1.171877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990953 3.8662604 2.4555851 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.720975047465 -2.664274893435 0.963255672492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.508686577331 -4.687315774278 0.757482486760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.123981278380 -1.965923543348 2.797471571668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.383228025524 -1.330382654350 -0.538644637368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.492224385891 -2.306465866930 -1.973089471802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.379758461214 1.336236710875 -0.538656441931 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.486591808238 2.315201666660 -1.972799717088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.713772583891 2.665935247684 0.962913920631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.118225118268 1.966396807245 2.797096866916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.496723457823 4.688481662086 0.756994047528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.754120452920 1.302199535028 -0.479580242024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.447126213531 2.346747135934 -2.213284703523 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.752184526464 2.351136856710 0.966276634392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.750521991400 -1.308879426859 -0.480343293121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.745620705519 -2.361707865642 0.964709592706 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.440051223060 -2.351558192097 -2.214527179630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467168015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\TSLAB\exercise\1\ts3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860206434 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.30D-08 Max=4.18D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.96D-09 Max=1.08D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.34934 -0.08960 -0.47052 0.36873 0.04122 2 1PX -0.04135 0.11779 0.05600 0.05833 -0.16475 3 1PY 0.09851 -0.03997 0.01105 -0.08504 0.02331 4 1PZ -0.05785 0.03551 0.05756 0.12100 -0.05071 5 2 H 1S 0.12144 -0.01642 -0.22678 0.21655 -0.00743 6 3 H 1S 0.16150 -0.00787 -0.17523 0.23628 -0.03402 7 4 C 1S 0.42076 -0.30418 -0.28771 -0.26956 0.18327 8 1PX 0.08927 0.01570 -0.08285 0.14963 -0.01626 9 1PY 0.06838 -0.06935 0.20479 -0.20420 -0.12105 10 1PZ 0.05899 -0.01166 -0.06470 0.17739 0.00865 11 5 H 1S 0.13872 -0.12370 -0.13513 -0.18302 0.11917 12 6 C 1S 0.42076 -0.30390 0.28798 -0.26967 -0.18312 13 1PX 0.08910 0.01598 0.08337 0.15017 0.01581 14 1PY -0.06861 0.06951 0.20453 0.20374 -0.12124 15 1PZ 0.05899 -0.01158 0.06469 0.17734 -0.00876 16 7 H 1S 0.13872 -0.12357 0.13525 -0.18308 -0.11906 17 8 C 1S 0.34937 -0.08908 0.47064 0.36863 -0.04141 18 1PX -0.04159 0.11789 -0.05609 0.05862 0.16484 19 1PY -0.09840 0.03966 0.01118 0.08490 0.02284 20 1PZ -0.05783 0.03544 -0.05755 0.12102 0.05068 21 9 H 1S 0.16153 -0.00764 0.17527 0.23627 0.03395 22 10 H 1S 0.12146 -0.01619 0.22682 0.21650 0.00729 23 11 C 1S 0.27708 0.50624 0.11906 -0.12788 0.40900 24 1PX -0.04601 0.04465 -0.03275 -0.05728 0.03737 25 1PY -0.06280 -0.14403 0.08529 0.08329 0.27837 26 1PZ 0.01255 -0.00513 0.01095 0.06222 -0.00311 27 12 H 1S 0.11892 0.19668 0.08195 -0.05934 0.27195 28 13 H 1S 0.11323 0.21073 0.07920 -0.01895 0.28969 29 14 C 1S 0.27706 0.50609 -0.11963 -0.12811 -0.40898 30 1PX -0.04583 0.04507 0.03288 -0.05749 -0.03654 31 1PY 0.06293 0.14401 0.08504 -0.08302 0.27851 32 1PZ 0.01258 -0.00506 -0.01091 0.06219 0.00326 33 15 H 1S 0.11322 0.21062 -0.07946 -0.01908 -0.28972 34 16 H 1S 0.11892 0.19658 -0.08216 -0.05950 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.23979 0.06011 -0.00927 -0.00419 0.02875 2 1PX 0.14973 -0.01594 0.08303 0.24076 0.00978 3 1PY -0.11935 -0.34621 -0.09888 -0.04846 -0.04926 4 1PZ 0.25306 -0.15533 0.15873 0.30683 0.14798 5 2 H 1S 0.18740 0.26314 0.05773 0.03526 0.03403 6 3 H 1S 0.24396 -0.14802 0.10455 0.23685 0.10533 7 4 C 1S -0.28058 0.00136 0.02505 -0.01988 -0.01979 8 1PX 0.07065 -0.13064 -0.20760 -0.18606 -0.14051 9 1PY 0.16657 -0.29706 0.03828 0.28639 -0.05498 10 1PZ 0.11743 -0.23164 -0.13237 -0.15998 -0.07096 11 5 H 1S -0.25961 0.24391 0.13832 0.04713 0.10231 12 6 C 1S 0.28061 0.00137 0.02505 -0.01987 -0.01979 13 1PX -0.07028 -0.12990 -0.20773 -0.18684 -0.14022 14 1PY 0.16667 0.29740 -0.03775 -0.28590 0.05532 15 1PZ -0.11737 -0.23165 -0.13230 -0.16000 -0.07077 16 7 H 1S 0.25960 0.24393 0.13832 0.04717 0.10215 17 8 C 1S -0.23980 0.06005 -0.00922 -0.00423 0.02881 18 1PX -0.15006 -0.01510 0.08325 0.24097 0.00988 19 1PY -0.11902 0.34621 0.09862 0.04792 0.04890 20 1PZ -0.25299 -0.15541 0.15887 0.30672 0.14801 21 9 H 1S -0.24394 -0.14807 0.10470 0.23679 0.10544 22 10 H 1S -0.18741 0.26311 0.05768 0.03526 0.03380 23 11 C 1S 0.14384 0.01038 -0.00307 -0.02078 0.02205 24 1PX 0.03205 0.00578 0.20016 -0.10948 -0.11654 25 1PY 0.09358 0.09574 0.04427 0.19122 -0.56115 26 1PZ -0.04967 -0.13633 0.42625 -0.22201 -0.03010 27 12 H 1S 0.12473 0.11919 -0.24209 0.19880 -0.17007 28 13 H 1S 0.07768 -0.02121 0.28217 -0.07450 -0.25519 29 14 C 1S -0.14379 0.01034 -0.00303 -0.02074 0.02209 30 1PX -0.03164 0.00551 0.20007 -0.10998 -0.11496 31 1PY 0.09377 -0.09565 -0.04511 -0.19081 0.56147 32 1PZ 0.04978 -0.13630 0.42616 -0.22213 -0.02988 33 15 H 1S -0.07763 -0.02117 0.28216 -0.07444 -0.25526 34 16 H 1S -0.12479 0.11910 -0.24204 0.19884 -0.16994 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S 0.05072 0.00694 -0.05272 0.00573 0.01050 2 1PX -0.08699 0.31309 0.11312 -0.07473 -0.10590 3 1PY 0.48477 -0.04655 0.01127 -0.32986 -0.05650 4 1PZ 0.11779 -0.22551 0.29525 -0.03767 -0.23672 5 2 H 1S -0.34736 0.08472 -0.05393 0.26975 0.06236 6 3 H 1S 0.18676 -0.09071 0.20066 -0.15870 -0.18438 7 4 C 1S 0.06368 -0.02293 0.06565 0.04695 -0.02030 8 1PX 0.14258 0.28434 -0.25189 -0.04167 0.14712 9 1PY 0.00378 0.18441 -0.02538 0.38711 -0.00580 10 1PZ 0.20142 -0.27657 -0.20606 0.19853 0.13742 11 5 H 1S -0.12687 -0.05390 0.27273 -0.22263 -0.16173 12 6 C 1S -0.06369 -0.02326 -0.06551 0.04698 0.02026 13 1PX -0.14297 0.28483 0.25057 -0.04293 -0.14722 14 1PY 0.00432 -0.18526 -0.02543 -0.38701 -0.00496 15 1PZ -0.20120 -0.27588 0.20735 0.19833 -0.13755 16 7 H 1S 0.12697 -0.05501 -0.27260 -0.22234 0.16201 17 8 C 1S -0.05071 0.00712 0.05270 0.00572 -0.01051 18 1PX 0.08793 0.31277 -0.11456 -0.07380 0.10591 19 1PY 0.48460 0.04617 0.01144 0.32994 -0.05721 20 1PZ -0.11756 -0.22704 -0.29418 -0.03714 0.23677 21 9 H 1S -0.18662 -0.09179 -0.20028 -0.15829 0.18459 22 10 H 1S 0.34736 0.08520 0.05367 0.26964 -0.06274 23 11 C 1S -0.02232 -0.01002 0.00112 0.00356 -0.00033 24 1PX -0.00014 -0.30367 -0.11824 0.16828 -0.15854 25 1PY -0.00372 -0.03377 0.00212 -0.10886 -0.00063 26 1PZ -0.04551 0.18876 -0.27022 -0.04940 -0.37586 27 12 H 1S 0.02442 -0.09120 0.19991 -0.03120 0.27947 28 13 H 1S -0.03502 -0.02553 -0.20531 -0.00892 -0.28246 29 14 C 1S 0.02238 -0.01004 -0.00108 0.00357 0.00034 30 1PX 0.00039 -0.30295 0.11991 0.16866 0.15835 31 1PY -0.00333 0.03453 0.00156 0.10842 -0.00130 32 1PZ 0.04545 0.19011 0.26936 -0.04904 0.37587 33 15 H 1S 0.03492 -0.02452 0.20548 -0.00871 0.28238 34 16 H 1S -0.02455 -0.09214 -0.19957 -0.03145 -0.27947 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03067 0.09827 1 1 C 1S 0.05794 0.04393 0.08131 -0.01809 -0.04925 2 1PX 0.46858 0.03090 0.48003 0.03086 -0.34800 3 1PY 0.15986 0.03674 0.14412 -0.00626 -0.09777 4 1PZ -0.26394 0.04493 -0.28360 -0.02189 0.17985 5 2 H 1S -0.04141 -0.00836 -0.00708 -0.00185 -0.02129 6 3 H 1S 0.00756 0.09695 -0.01195 -0.07276 0.01736 7 4 C 1S 0.00042 -0.00638 0.00424 0.01677 -0.05368 8 1PX 0.20980 0.33989 -0.22858 -0.34396 0.30366 9 1PY 0.03520 0.02105 -0.04704 -0.00889 0.00248 10 1PZ -0.25693 -0.29422 0.20871 0.29278 -0.29849 11 5 H 1S 0.05385 0.00613 0.03358 -0.01094 0.00102 12 6 C 1S -0.00056 -0.00636 0.00425 -0.01677 0.05367 13 1PX -0.20326 0.34363 -0.22918 0.34327 -0.30363 14 1PY 0.03535 -0.02260 0.04765 -0.00966 0.00327 15 1PZ 0.25137 -0.29911 0.20939 -0.29232 0.29862 16 7 H 1S -0.05367 0.00718 0.03355 0.01100 -0.00096 17 8 C 1S -0.05714 0.04501 0.08131 0.01832 0.04929 18 1PX -0.46738 0.03956 0.47958 -0.02961 0.34793 19 1PY 0.16027 -0.03979 -0.14528 -0.00658 -0.09867 20 1PZ 0.26479 0.04012 -0.28366 0.02116 -0.17997 21 9 H 1S -0.00570 0.09718 -0.01212 0.07278 -0.01733 22 10 H 1S 0.04124 -0.00912 -0.00711 0.00184 0.02128 23 11 C 1S 0.02485 -0.07538 -0.04528 -0.07020 -0.05853 24 1PX 0.22245 0.47513 0.21339 0.48735 0.34852 25 1PY 0.02147 -0.10084 -0.04235 -0.07099 -0.05679 26 1PZ -0.11058 -0.18464 -0.09050 -0.19698 -0.14639 27 12 H 1S 0.07546 -0.02420 -0.04282 0.03126 0.00196 28 13 H 1S 0.05211 -0.01057 -0.04860 0.04299 -0.00081 29 14 C 1S -0.02625 -0.07487 -0.04545 0.07004 0.05846 30 1PX -0.21356 0.47948 0.21488 -0.48702 -0.34851 31 1PY 0.02392 0.09918 0.04197 -0.06962 -0.05587 32 1PZ 0.10712 -0.18670 -0.09113 0.19679 0.14640 33 15 H 1S -0.05235 -0.00963 -0.04853 -0.04312 0.00078 34 16 H 1S -0.07582 -0.02279 -0.04266 -0.03131 -0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03950 -0.14398 -0.02900 -0.01904 0.14509 2 1PX -0.12970 0.22008 0.00097 0.00921 -0.10869 3 1PY 0.22604 -0.08955 0.00226 -0.04004 0.40408 4 1PZ -0.02693 0.31193 -0.00540 -0.01832 0.08014 5 2 H 1S 0.24693 0.04555 0.02677 -0.02800 0.29840 6 3 H 1S -0.07522 -0.20595 0.01924 0.03885 -0.28610 7 4 C 1S 0.14346 0.07206 -0.00643 0.02413 -0.24160 8 1PX -0.05632 0.29660 -0.00672 0.00116 -0.07190 9 1PY 0.56928 -0.06272 -0.03688 -0.01763 0.15082 10 1PZ -0.04731 0.29523 0.00625 0.00469 -0.06958 11 5 H 1S 0.11079 0.31081 -0.01440 -0.02094 0.16598 12 6 C 1S -0.14342 0.07214 0.00605 0.02413 -0.24232 13 1PX 0.05790 0.29682 0.00654 0.00123 -0.07273 14 1PY 0.56917 0.06176 -0.03718 0.01688 -0.15053 15 1PZ 0.04739 0.29508 -0.00642 0.00453 -0.06988 16 7 H 1S -0.11072 0.31078 0.01463 -0.02063 0.16608 17 8 C 1S -0.03954 -0.14399 0.02943 -0.01839 0.14548 18 1PX 0.13033 0.22030 -0.00115 0.00922 -0.11006 19 1PY 0.22580 0.08900 0.00162 0.04008 -0.40398 20 1PZ 0.02698 0.31184 0.00568 -0.01835 0.07968 21 9 H 1S 0.07517 -0.20587 -0.01991 0.03855 -0.28586 22 10 H 1S -0.24697 0.04560 -0.02640 -0.02858 0.29824 23 11 C 1S -0.01087 0.00309 -0.20480 -0.02680 0.01622 24 1PX 0.00027 -0.01141 0.07070 -0.17140 -0.00044 25 1PY 0.02359 0.00196 0.62760 -0.01509 0.01629 26 1PZ -0.00049 -0.00453 -0.02210 -0.39962 -0.04778 27 12 H 1S -0.00330 -0.00749 -0.16335 -0.36732 -0.06347 28 13 H 1S -0.00908 0.00533 -0.16943 0.41084 0.02800 29 14 C 1S 0.01089 0.00310 0.20539 -0.02306 0.01617 30 1PX -0.00021 -0.01144 -0.06569 -0.17272 -0.00059 31 1PY 0.02359 -0.00177 0.62729 0.02753 -0.01611 32 1PZ 0.00050 -0.00454 0.02995 -0.39901 -0.04779 33 15 H 1S 0.00907 0.00542 0.16160 0.41395 0.02811 34 16 H 1S 0.00328 -0.00744 0.17007 -0.36410 -0.06336 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.21333 0.16710 0.39967 -0.00844 -0.18665 2 1PX 0.23204 0.01932 0.04565 0.01078 -0.05040 3 1PY -0.03936 0.11587 -0.14263 0.01533 0.36988 4 1PZ 0.34148 0.15103 0.14481 -0.01121 0.00782 5 2 H 1S 0.14819 0.00130 -0.38434 0.00019 0.43433 6 3 H 1S -0.20143 -0.31414 -0.32124 -0.00294 0.02468 7 4 C 1S 0.35230 -0.34053 -0.00628 -0.07365 -0.15140 8 1PX 0.24871 0.13137 -0.05832 0.04257 -0.07900 9 1PY -0.03172 -0.05542 0.03324 0.00468 -0.28436 10 1PZ 0.17401 0.15549 -0.08059 0.07039 -0.10163 11 5 H 1S -0.04824 0.39981 -0.05184 0.11416 -0.11027 12 6 C 1S -0.35186 0.34035 -0.00628 0.07384 0.15134 13 1PX -0.24872 -0.13162 -0.05836 -0.04258 0.07826 14 1PY -0.03081 -0.05522 -0.03312 0.00496 -0.28459 15 1PZ -0.17391 -0.15550 -0.08052 -0.07041 0.10159 16 7 H 1S 0.04789 -0.39970 -0.05177 -0.11439 0.11029 17 8 C 1S 0.21315 -0.16688 0.39969 0.00813 0.18663 18 1PX -0.23202 -0.01914 0.04602 -0.01073 0.05125 19 1PY -0.03814 0.11587 0.14256 0.01525 0.36961 20 1PZ -0.34151 -0.15111 0.14488 0.01121 -0.00783 21 9 H 1S 0.20181 0.31406 -0.32134 0.00312 -0.02472 22 10 H 1S -0.14872 -0.00143 -0.38434 0.00010 -0.43417 23 11 C 1S 0.00706 -0.08899 0.09940 0.47083 0.02692 24 1PX 0.01920 -0.03849 0.02263 0.13200 -0.00498 25 1PY -0.00769 0.02387 0.06779 -0.03133 -0.04027 26 1PZ -0.00264 -0.01456 -0.01962 0.06245 -0.02911 27 12 H 1S -0.00424 0.03592 -0.10367 -0.25295 -0.01890 28 13 H 1S -0.00316 0.07168 -0.07826 -0.40782 0.02311 29 14 C 1S -0.00715 0.08896 0.09903 -0.47074 -0.02690 30 1PX -0.01916 0.03853 0.02238 -0.13201 0.00489 31 1PY -0.00757 0.02377 -0.06805 -0.03098 -0.04031 32 1PZ 0.00288 0.01454 -0.01957 -0.06240 0.02912 33 15 H 1S 0.00303 -0.07163 -0.07816 0.40766 -0.02317 34 16 H 1S 0.00455 -0.03591 -0.10344 0.25290 0.01891 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09235 0.00193 0.10181 0.31166 2 1PX -0.12681 -0.00429 0.04620 0.02349 3 1PY -0.14305 0.02442 0.01107 0.08958 4 1PZ -0.22879 0.01078 0.05682 0.17348 5 2 H 1S -0.19914 0.02386 -0.06187 -0.10420 6 3 H 1S 0.17210 -0.01684 -0.12830 -0.38423 7 4 C 1S -0.29819 -0.01258 0.01762 0.06268 8 1PX 0.06840 -0.01058 -0.03855 -0.19808 9 1PY 0.24339 -0.02374 -0.01473 -0.05172 10 1PZ 0.12825 -0.01414 -0.02864 -0.26130 11 5 H 1S 0.39640 -0.01119 -0.05129 -0.28370 12 6 C 1S -0.29827 0.01274 0.01747 -0.06285 13 1PX 0.06773 0.00995 -0.03850 0.19802 14 1PY -0.24355 -0.02363 0.01515 -0.05237 15 1PZ 0.12810 0.01372 -0.02865 0.26133 16 7 H 1S 0.39636 0.01054 -0.05129 0.28391 17 8 C 1S 0.09259 -0.00030 0.10165 -0.31168 18 1PX -0.12653 0.00500 0.04617 -0.02339 19 1PY 0.14329 0.02430 -0.01146 0.08963 20 1PZ -0.22867 -0.01000 0.05698 -0.17364 21 9 H 1S 0.17183 0.01494 -0.12841 0.38438 22 10 H 1S -0.19923 -0.02492 -0.06146 0.10418 23 11 C 1S -0.04488 -0.11030 -0.35833 0.06488 24 1PX -0.00380 0.16345 -0.05388 -0.01028 25 1PY -0.03316 0.00295 -0.27283 0.01627 26 1PZ 0.00741 0.45151 0.04412 0.00122 27 12 H 1S 0.04545 0.42904 0.37103 -0.05671 28 13 H 1S 0.04070 -0.26855 0.33327 -0.05612 29 14 C 1S -0.04517 0.10507 -0.36007 -0.06471 30 1PX -0.00373 -0.16428 -0.05071 0.01036 31 1PY 0.03319 0.00765 0.27304 0.01611 32 1PZ 0.00752 -0.45086 0.05084 -0.00123 33 15 H 1S 0.04087 0.27343 0.32955 0.05595 34 16 H 1S 0.04572 -0.42367 0.37741 0.05654 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03116 0.98522 3 1PY -0.03053 0.00306 1.08812 4 1PZ 0.03544 0.02445 0.04790 1.07115 5 2 H 1S 0.55287 0.07178 -0.80681 -0.10566 0.86534 6 3 H 1S 0.55216 0.24714 0.30616 0.70775 -0.00635 7 4 C 1S 0.29854 -0.33368 0.25655 -0.27037 -0.01343 8 1PX 0.36379 0.19730 0.34382 -0.51633 -0.01603 9 1PY -0.23932 0.30628 -0.06736 0.18145 0.00254 10 1PZ 0.25176 -0.62748 0.12852 0.07683 -0.00266 11 5 H 1S -0.01269 0.01418 -0.00703 0.02011 -0.01991 12 6 C 1S -0.00276 0.00240 -0.01311 -0.00891 0.04892 13 1PX 0.00709 0.00220 0.01877 0.01476 -0.00318 14 1PY 0.00747 -0.02564 0.01553 -0.00071 -0.06705 15 1PZ -0.01580 0.02080 -0.00116 -0.01489 0.00972 16 7 H 1S 0.03982 -0.05907 0.02676 -0.02001 -0.01274 17 8 C 1S -0.03374 -0.04145 -0.02941 0.01852 0.01342 18 1PX -0.04133 -0.22929 -0.07191 0.12785 0.01320 19 1PY 0.02950 0.07257 0.02696 -0.04475 -0.00997 20 1PZ 0.01851 0.12804 0.04443 -0.11505 -0.00218 21 9 H 1S 0.00452 0.00089 0.01640 0.00241 0.00060 22 10 H 1S 0.01342 0.01324 0.00994 -0.00218 0.00220 23 11 C 1S -0.00427 0.00869 -0.00409 -0.01254 0.00903 24 1PX 0.03244 0.00871 0.00738 0.01812 0.00541 25 1PY -0.00096 0.02250 0.01014 -0.01457 -0.01367 26 1PZ -0.01397 -0.00305 -0.00281 -0.00977 -0.00214 27 12 H 1S 0.00883 0.03346 0.01338 -0.01843 -0.00233 28 13 H 1S 0.00896 0.03441 0.01413 -0.02079 -0.00197 29 14 C 1S 0.01372 0.10903 0.04811 -0.06668 -0.00498 30 1PX -0.13453 -0.40010 -0.14860 0.22203 0.00256 31 1PY -0.01926 -0.08530 -0.01705 0.04963 -0.00106 32 1PZ 0.04802 0.17384 0.05776 -0.09424 -0.00026 33 15 H 1S -0.00042 0.02494 0.00037 -0.01253 0.00682 34 16 H 1S 0.00665 0.01386 0.00269 -0.01077 0.00618 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00167 1.10056 8 1PX -0.02993 -0.05282 1.00961 9 1PY 0.00610 -0.02892 0.02690 0.99301 10 1PZ 0.00070 -0.03461 0.00528 0.02304 1.05068 11 5 H 1S 0.07759 0.56719 -0.42601 -0.37949 -0.56414 12 6 C 1S -0.01653 0.28490 -0.01594 0.48759 0.03089 13 1PX 0.03884 -0.01720 0.36975 -0.01490 -0.24243 14 1PY 0.01703 -0.48754 0.01227 -0.64804 -0.01622 15 1PZ -0.03440 0.03089 -0.24247 0.01685 0.31152 16 7 H 1S 0.00759 -0.01954 0.00763 -0.01996 -0.01000 17 8 C 1S 0.00453 -0.00276 0.00708 -0.00749 -0.01580 18 1PX 0.00084 0.00243 0.00223 0.02567 0.02079 19 1PY -0.01640 0.01311 -0.01875 0.01552 0.00112 20 1PZ 0.00242 -0.00890 0.01477 0.00067 -0.01489 21 9 H 1S 0.04880 -0.01652 0.03881 -0.01712 -0.03441 22 10 H 1S 0.00060 0.04892 -0.00300 0.06705 0.00972 23 11 C 1S -0.00851 -0.00625 -0.03934 -0.00574 0.02949 24 1PX 0.05380 0.01331 0.21615 0.02292 -0.17248 25 1PY -0.00741 -0.00014 -0.02961 -0.00577 0.02485 26 1PZ -0.01921 -0.00548 -0.08622 -0.01097 0.06734 27 12 H 1S 0.00253 0.00161 0.00247 -0.00099 -0.00104 28 13 H 1S 0.00585 0.00203 0.00866 0.00211 -0.00719 29 14 C 1S 0.00530 -0.00181 -0.02101 -0.00426 0.02366 30 1PX -0.02222 0.00220 -0.00769 0.00050 0.01321 31 1PY 0.00139 0.00067 0.02389 0.00596 -0.02097 32 1PZ 0.01233 0.00572 -0.00275 -0.00784 0.00326 33 15 H 1S 0.00609 0.00801 -0.03165 -0.00790 0.03354 34 16 H 1S 0.00106 0.00072 -0.02820 -0.00425 0.02075 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00768 -0.05274 1.00951 14 1PY 0.01994 0.02905 -0.02696 0.99315 15 1PZ -0.01001 -0.03460 0.00519 -0.02304 1.05073 16 7 H 1S -0.01510 0.56720 -0.42514 0.38060 -0.56405 17 8 C 1S 0.03981 0.29854 0.36446 0.23837 0.25166 18 1PX -0.05916 -0.33435 0.19539 -0.30698 -0.62782 19 1PY -0.02660 -0.25574 -0.34451 -0.06572 -0.12691 20 1PZ -0.01999 -0.27030 -0.51676 -0.18005 0.07703 21 9 H 1S 0.00759 0.00167 -0.02995 -0.00603 0.00069 22 10 H 1S -0.01274 -0.01343 -0.01604 -0.00249 -0.00265 23 11 C 1S 0.00346 -0.00181 -0.02101 0.00432 0.02368 24 1PX -0.00330 0.00222 -0.00769 -0.00047 0.01324 25 1PY 0.00007 -0.00068 -0.02387 0.00602 0.02095 26 1PZ 0.00160 0.00571 -0.00271 0.00784 0.00325 27 12 H 1S 0.00308 0.00071 -0.02826 0.00433 0.02083 28 13 H 1S 0.00247 0.00802 -0.03159 0.00800 0.03353 29 14 C 1S 0.00421 -0.00625 -0.03932 0.00584 0.02949 30 1PX -0.02532 0.01331 0.21621 -0.02350 -0.17268 31 1PY -0.00139 0.00010 0.02903 -0.00580 -0.02442 32 1PZ 0.00861 -0.00548 -0.08623 0.01120 0.06741 33 15 H 1S 0.00015 0.00204 0.00864 -0.00213 -0.00719 34 16 H 1S 0.00669 0.00161 0.00248 0.00098 -0.00104 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12396 18 1PX 0.01419 0.03122 0.98516 19 1PY 0.00700 0.03045 -0.00279 1.08812 20 1PZ 0.02011 0.03544 0.02433 -0.04796 1.07116 21 9 H 1S 0.07758 0.55216 0.24645 -0.30668 0.70776 22 10 H 1S -0.01992 0.55285 0.07371 0.80665 -0.10572 23 11 C 1S 0.00422 0.01375 0.10900 -0.04842 -0.06674 24 1PX -0.02531 -0.13458 -0.39956 0.14960 0.22195 25 1PY 0.00146 0.01962 0.08633 -0.01764 -0.05022 26 1PZ 0.00859 0.04802 0.17361 -0.05814 -0.09420 27 12 H 1S 0.00669 0.00667 0.01390 -0.00273 -0.01080 28 13 H 1S 0.00014 -0.00045 0.02488 -0.00042 -0.01252 29 14 C 1S 0.00346 -0.00427 0.00869 0.00407 -0.01254 30 1PX -0.00330 0.03246 0.00862 -0.00737 0.01821 31 1PY -0.00006 0.00088 -0.02250 0.01021 0.01453 32 1PZ 0.00161 -0.01397 -0.00301 0.00281 -0.00981 33 15 H 1S 0.00247 0.00898 0.03440 -0.01423 -0.02081 34 16 H 1S 0.00308 0.00881 0.03336 -0.01344 -0.01840 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86535 23 11 C 1S 0.00531 -0.00498 1.11899 24 1PX -0.02225 0.00257 0.01119 1.02286 25 1PY -0.00132 0.00105 0.05836 0.00964 1.02274 26 1PZ 0.01236 -0.00025 -0.00605 0.03898 -0.00823 27 12 H 1S 0.00104 0.00619 0.55444 -0.14349 0.39692 28 13 H 1S 0.00610 0.00680 0.55471 0.38428 0.39786 29 14 C 1S -0.00851 0.00904 0.30559 -0.07466 -0.49425 30 1PX 0.05388 0.00545 -0.07333 0.66175 -0.05356 31 1PY 0.00728 0.01366 0.49441 0.05003 -0.64641 32 1PZ -0.01925 -0.00214 0.03043 -0.22458 0.02014 33 15 H 1S 0.00585 -0.00197 -0.00972 0.01904 0.01499 34 16 H 1S 0.00253 -0.00233 -0.00744 0.01685 0.01200 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S -0.69506 0.85614 28 13 H 1S 0.59540 -0.01059 0.86256 29 14 C 1S 0.03010 -0.00745 -0.00970 1.11900 30 1PX -0.22460 0.01685 0.01900 0.01104 1.02283 31 1PY -0.02002 -0.01204 -0.01501 -0.05838 -0.00966 32 1PZ 0.19341 0.00263 -0.01897 -0.00609 0.03904 33 15 H 1S -0.01895 0.07692 -0.02606 0.55473 0.38318 34 16 H 1S 0.00266 -0.02617 0.07693 0.55444 -0.14481 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00808 1.11572 33 15 H 1S -0.39933 0.59510 0.86255 34 16 H 1S -0.39612 -0.69526 -0.01058 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00961 9 1PY 0.00000 0.00000 0.00000 0.99301 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00951 14 1PY 0.00000 0.00000 0.00000 0.99315 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12396 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07115 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00961 9 1PY 0.99301 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00951 14 1PY 0.99315 15 1PZ 1.05073 16 7 H 1S 0.86250 17 8 C 1S 1.12396 18 1PX 0.98516 19 1PY 1.08812 20 1PZ 1.07116 21 9 H 1S 0.85079 22 10 H 1S 0.86535 23 11 C 1S 1.11899 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11574 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11900 30 1PX 1.02283 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268470 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153857 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153949 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268406 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862556 0.000000 0.000000 0.000000 14 C 0.000000 4.280321 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856154 Mulliken charges: 1 1 C -0.268470 2 H 0.134663 3 H 0.149206 4 C -0.153857 5 H 0.137499 6 C -0.153949 7 H 0.137502 8 C -0.268406 9 H 0.149205 10 H 0.134653 11 C -0.280327 12 H 0.143859 13 H 0.137444 14 C -0.280321 15 H 0.137454 16 H 0.143846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015398 4 C -0.016359 6 C -0.016447 8 C 0.015452 11 C 0.000976 14 C 0.000979 APT charges: 1 1 C -0.219798 2 H 0.154917 3 H 0.122240 4 C -0.194280 5 H 0.154258 6 C -0.194460 7 H 0.154282 8 C -0.219654 9 H 0.122222 10 H 0.154926 11 C -0.303807 12 H 0.135734 13 H 0.150681 14 C -0.303720 15 H 0.150696 16 H 0.135686 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057358 4 C -0.040021 6 C -0.040178 8 C 0.057494 11 C -0.017391 14 C -0.017338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440467168015D+02 E-N=-2.461433625487D+02 KE=-2.102710171359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075204 2 O -0.952682 -0.971445 3 O -0.926231 -0.941273 4 O -0.805957 -0.818315 5 O -0.751850 -0.777574 6 O -0.656488 -0.680197 7 O -0.619260 -0.613087 8 O -0.588257 -0.586488 9 O -0.530471 -0.499580 10 O -0.512344 -0.489809 11 O -0.501752 -0.505161 12 O -0.462298 -0.453827 13 O -0.461048 -0.480585 14 O -0.440210 -0.447705 15 O -0.429242 -0.457706 16 O -0.327553 -0.360865 17 O -0.325326 -0.354729 18 V 0.017326 -0.260068 19 V 0.030668 -0.254563 20 V 0.098267 -0.218325 21 V 0.184948 -0.168047 22 V 0.193663 -0.188143 23 V 0.209704 -0.151714 24 V 0.210095 -0.237059 25 V 0.216295 -0.211586 26 V 0.218233 -0.178864 27 V 0.224916 -0.243724 28 V 0.229015 -0.244548 29 V 0.234961 -0.245846 30 V 0.238252 -0.189017 31 V 0.239732 -0.207076 32 V 0.244455 -0.201750 33 V 0.244619 -0.228603 34 V 0.249274 -0.209635 Total kinetic energy from orbitals=-2.102710171359D+01 Exact polarizability: 62.762 0.008 67.157 6.713 -0.010 33.557 Approx polarizability: 52.479 0.011 60.150 7.641 -0.010 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7837 -2.8069 -1.7497 -0.2862 -0.0061 1.5588 Low frequencies --- 2.4045 144.9339 200.5123 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132600 4.9037118 3.6315419 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 -- -948.7837 144.9339 200.5123 Red. masses -- 6.8303 2.0451 4.7288 Frc consts -- 3.6226 0.0253 0.1120 IR Inten -- 15.7387 0.5769 2.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.11 2 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 3 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.11 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 12 1 0.19 -0.05 -0.08 0.20 0.21 0.30 -0.17 -0.30 -0.09 13 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 15 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 16 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.2522 355.0175 406.8423 Red. masses -- 2.6563 2.7488 2.0297 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4117 0.6347 1.2575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 3 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 13 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 16 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4026 592.4064 661.9659 Red. masses -- 3.6312 2.3566 1.0870 Frc consts -- 0.4674 0.4873 0.2806 IR Inten -- 3.5573 3.2345 5.9979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 3 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 13 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9552 796.8020 863.1574 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7826 0.0022 9.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 3 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 7 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 8 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 12 1 0.01 0.02 0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 13 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 -0.21 0.42 -0.16 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 15 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 16 1 0.01 -0.02 0.02 0.03 0.02 -0.03 0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9678 924.2152 927.0076 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9008 26.7704 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 3 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 7 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.7099 973.5321 1035.6227 Red. masses -- 1.3242 1.4213 1.1317 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4564 2.0774 0.7632 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 3 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 16 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8446 1092.2854 1092.6753 Red. masses -- 1.4827 1.2143 1.3303 Frc consts -- 0.9592 0.8536 0.9358 IR Inten -- 10.1477 110.4405 2.9992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.03 2 1 0.39 -0.05 0.28 0.28 0.04 -0.16 0.29 0.03 -0.08 3 1 -0.15 0.31 -0.10 0.36 0.06 -0.12 0.29 0.13 -0.14 4 6 0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 5 1 0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 6 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 7 1 -0.04 0.20 0.06 0.00 0.06 0.01 0.00 0.07 0.04 8 6 -0.01 -0.10 0.04 -0.05 0.01 0.04 0.07 -0.04 -0.04 9 1 0.15 0.31 0.10 0.30 -0.04 -0.10 -0.36 0.14 0.16 10 1 -0.39 -0.05 -0.28 0.22 -0.04 -0.14 -0.34 0.03 0.11 11 6 -0.03 0.00 0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 0.20 -0.04 -0.05 0.33 -0.08 -0.10 -0.38 0.02 0.08 13 1 0.13 -0.02 -0.08 0.28 -0.07 -0.15 -0.29 0.10 0.15 14 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 15 1 -0.13 -0.01 0.08 0.33 0.08 -0.17 0.23 0.08 -0.12 16 1 -0.20 -0.04 0.05 0.39 0.08 -0.11 0.31 0.00 -0.06 22 23 24 A A A Frequencies -- 1132.4163 1176.4460 1247.8668 Red. masses -- 1.4926 1.2992 1.1549 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3238 3.2341 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 3 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0852 1306.1404 1324.1585 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0480 1.1491 IR Inten -- 4.1884 0.3229 23.8791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 3 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 16 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2335 1388.7267 1444.0558 Red. masses -- 1.1035 2.1696 3.9015 Frc consts -- 1.1471 2.4653 4.7935 IR Inten -- 9.6826 15.5414 1.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 3 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 -0.01 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1606.0130 1609.8311 2704.6780 Red. masses -- 8.9515 7.0495 1.0872 Frc consts -- 13.6033 10.7639 4.6858 IR Inten -- 1.6003 0.1668 0.7479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.09 0.00 3 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 4 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.14 0.35 0.13 0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 13 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6931 2711.7254 2735.8089 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4571 9.9935 86.9539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.05 0.36 0.01 -0.05 0.36 0.01 0.01 -0.06 0.00 3 1 0.18 0.16 0.53 0.16 0.16 0.48 -0.01 -0.01 -0.03 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.16 0.52 -0.17 0.16 -0.49 -0.01 0.01 -0.03 10 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0746 2758.4479 2762.5895 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.8346 90.8448 28.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 1 -0.02 0.16 0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 3 1 0.04 0.03 0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 4 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 6 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 13 1 0.01 0.01 0.02 0.19 0.20 0.28 -0.11 -0.11 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 16 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7486 2771.6728 2774.1489 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0249 24.7467 140.7821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 2 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 3 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 10 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 11 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.17 0.04 -0.12 0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 14 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25281 466.79246 734.95365 X 0.99964 0.00053 0.02685 Y -0.00053 1.00000 -0.00004 Z -0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39910 3.86626 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.8 (Joules/Mol) 81.09341 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.53 288.49 391.71 510.79 585.35 (Kelvin) 672.49 852.34 952.42 1025.78 1146.42 1241.89 1291.97 1329.74 1333.76 1373.61 1400.69 1490.03 1507.61 1571.55 1572.11 1629.29 1692.64 1795.40 1867.65 1879.24 1905.17 1911.03 1998.07 2077.67 2310.69 2316.19 3891.42 3897.20 3901.56 3936.21 3959.62 3968.79 3974.75 3976.41 3987.81 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.816 11.937 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129207D-45 -45.888713 -105.662666 Total V=0 0.357357D+14 13.553102 31.207172 Vib (Bot) 0.329174D-58 -58.482574 -134.661103 Vib (Bot) 1 0.140106D+01 0.146456 0.337228 Vib (Bot) 2 0.994234D+00 -0.002511 -0.005782 Vib (Bot) 3 0.709044D+00 -0.149327 -0.343837 Vib (Bot) 4 0.517991D+00 -0.285678 -0.657797 Vib (Bot) 5 0.435892D+00 -0.360621 -0.830361 Vib (Bot) 6 0.361664D+00 -0.441694 -1.017039 Vib (Bot) 7 0.254023D+00 -0.595127 -1.370331 Vib (V=0) 0.910418D+01 0.959241 2.208734 Vib (V=0) 1 0.198760D+01 0.298330 0.686929 Vib (V=0) 2 0.161288D+01 0.207602 0.478021 Vib (V=0) 3 0.136761D+01 0.135962 0.313063 Vib (V=0) 4 0.121994D+01 0.086339 0.198802 Vib (V=0) 5 0.116333D+01 0.065702 0.151283 Vib (V=0) 6 0.111709D+01 0.048088 0.110728 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128064 11.807804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019779 0.000009337 -0.000024895 2 1 0.000002021 0.000000644 0.000000176 3 1 0.000006705 0.000004811 0.000014736 4 6 -0.000008535 -0.000032037 0.000019950 5 1 -0.000000572 -0.000001901 0.000001542 6 6 -0.000024312 0.000012860 0.000012642 7 1 0.000002909 0.000003102 0.000006126 8 6 0.000009225 -0.000008984 -0.000019056 9 1 -0.000008830 0.000002695 -0.000003022 10 1 0.000007169 0.000002012 -0.000000261 11 6 0.000014125 -0.000029139 0.000003802 12 1 -0.000007140 -0.000004471 -0.000001618 13 1 0.000005447 -0.000004766 -0.000001035 14 6 -0.000015833 0.000047937 -0.000006704 15 1 0.000008564 -0.000002691 -0.000003287 16 1 -0.000010720 0.000000591 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047937 RMS 0.000013333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041789 RMS 0.000008222 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17083 0.00272 0.00737 0.00847 0.01057 Eigenvalues --- 0.01151 0.01776 0.02115 0.02222 0.02389 Eigenvalues --- 0.02643 0.02924 0.03003 0.03375 0.04036 Eigenvalues --- 0.04494 0.05331 0.05580 0.06557 0.07173 Eigenvalues --- 0.08371 0.08760 0.09653 0.10720 0.11030 Eigenvalues --- 0.11574 0.12359 0.14113 0.22969 0.24898 Eigenvalues --- 0.25293 0.26211 0.26931 0.27051 0.27321 Eigenvalues --- 0.27582 0.27812 0.28252 0.43481 0.57717 Eigenvalues --- 0.59106 0.66517 Eigenvectors required to have negative eigenvalues: R11 A4 D2 R4 R16 1 0.49545 0.31805 0.24695 0.23128 -0.20536 R6 R3 D31 D6 D5 1 0.19456 -0.18325 0.18063 -0.17498 -0.16136 Angle between quadratic step and forces= 72.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028174 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R3 2.60731 0.00003 0.00000 0.00007 0.00007 2.60738 R4 4.29994 -0.00001 0.00000 -0.00007 -0.00007 4.29987 R5 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R6 2.66662 -0.00002 0.00000 -0.00002 -0.00002 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60736 0.00002 0.00000 0.00002 0.00002 2.60738 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R11 3.99585 -0.00001 0.00000 0.00041 0.00041 3.99626 R12 4.40774 0.00000 0.00000 0.00065 0.00065 4.40838 R13 4.29884 0.00001 0.00000 0.00103 0.00103 4.29987 R14 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R15 2.04619 0.00001 0.00000 0.00000 0.00000 2.04619 R16 2.61108 0.00004 0.00000 0.00006 0.00006 2.61114 R17 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R18 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A3 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A4 1.41968 0.00000 0.00000 0.00026 0.00026 1.41994 A5 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A6 2.10688 0.00000 0.00000 -0.00003 -0.00003 2.10684 A7 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A10 2.09681 0.00000 0.00000 0.00005 0.00005 2.09686 A11 2.12528 0.00000 0.00000 -0.00008 -0.00008 2.12521 A12 2.11101 0.00000 0.00000 0.00012 0.00012 2.11113 A13 1.74425 -0.00001 0.00000 -0.00024 -0.00024 1.74401 A14 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A15 1.78147 0.00000 0.00000 -0.00013 -0.00013 1.78134 A16 1.42030 0.00000 0.00000 -0.00035 -0.00035 1.41994 A17 1.57223 -0.00001 0.00000 -0.00015 -0.00015 1.57209 A18 1.56408 0.00000 0.00000 -0.00007 -0.00007 1.56401 A19 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A20 2.04311 -0.00001 0.00000 -0.00014 -0.00014 2.04296 A21 1.72137 0.00000 0.00000 -0.00024 -0.00024 1.72113 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.10572 0.00001 0.00000 0.00002 0.00002 2.10574 A24 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A25 2.11024 -0.00001 0.00000 -0.00011 -0.00011 2.11013 A26 2.10572 0.00001 0.00000 0.00002 0.00002 2.10574 A27 1.99318 0.00000 0.00000 0.00007 0.00007 1.99325 A28 1.38574 -0.00001 0.00000 -0.00024 -0.00024 1.38550 D1 1.38493 -0.00001 0.00000 0.00000 0.00000 1.38493 D2 -2.14216 -0.00001 0.00000 0.00002 0.00002 -2.14214 D3 -0.01210 0.00000 0.00000 -0.00009 -0.00009 -0.01219 D4 -2.97151 0.00000 0.00000 -0.00009 -0.00009 -2.97159 D5 -2.73942 0.00000 0.00000 -0.00011 -0.00011 -2.73953 D6 0.58436 0.00000 0.00000 -0.00011 -0.00011 0.58425 D7 0.87147 -0.00001 0.00000 -0.00034 -0.00034 0.87113 D8 2.96289 0.00000 0.00000 -0.00027 -0.00027 2.96261 D9 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D10 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D11 -2.96243 0.00000 0.00000 -0.00018 -0.00018 -2.96261 D12 -0.58444 0.00000 0.00000 0.00019 0.00019 -0.58425 D13 2.97167 -0.00001 0.00000 -0.00007 -0.00007 2.97159 D14 1.04048 0.00000 0.00000 0.00021 0.00021 1.04069 D15 2.73924 0.00000 0.00000 0.00029 0.00029 2.73953 D16 0.01217 0.00000 0.00000 0.00002 0.00002 0.01219 D17 -1.91902 0.00000 0.00000 0.00030 0.00030 -1.91871 D18 2.14221 0.00000 0.00000 -0.00007 -0.00007 2.14214 D19 -1.38513 0.00000 0.00000 0.00020 0.00020 -1.38493 D20 1.23609 -0.00001 0.00000 -0.00060 -0.00060 1.23549 D21 -3.05386 -0.00001 0.00000 -0.00058 -0.00058 -3.05445 D22 -0.90827 -0.00001 0.00000 -0.00055 -0.00055 -0.90882 D23 -0.94295 0.00000 0.00000 -0.00058 -0.00058 -0.94354 D24 1.05028 0.00000 0.00000 -0.00057 -0.00057 1.04971 D25 -3.08732 -0.00001 0.00000 -0.00054 -0.00054 -3.08785 D26 2.15367 0.00000 0.00000 -0.00063 -0.00063 2.15304 D27 -1.78053 0.00000 0.00000 0.00010 0.00010 -1.78043 D28 1.78831 -0.00001 0.00000 0.00016 0.00016 1.78847 D29 -1.32356 -0.00001 0.00000 -0.00009 -0.00009 -1.32365 D30 2.24529 -0.00001 0.00000 -0.00004 -0.00004 2.24525 D31 2.71399 0.00000 0.00000 0.00030 0.00030 2.71429 D32 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D33 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D34 -2.71437 0.00000 0.00000 0.00008 0.00008 -2.71429 D35 1.57505 0.00000 0.00000 0.00022 0.00022 1.57527 D36 -1.96808 0.00000 0.00000 0.00017 0.00017 -1.96792 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.675079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(3,15) 2.2754 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1145 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3325 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2748 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3666 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9601 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7632 -DE/DX = 0.0 ! ! A4 A(1,3,15) 81.3416 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.1402 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.7151 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.3406 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.341 -DE/DX = 0.0 ! ! A9 A(4,6,8) 120.7176 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.1381 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.7698 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9519 -DE/DX = 0.0 ! ! A13 A(6,8,11) 99.9381 -DE/DX = 0.0 ! ! A14 A(9,8,10) 113.3637 -DE/DX = 0.0 ! ! A15 A(10,8,11) 102.0709 -DE/DX = 0.0 ! ! A16 A(8,9,13) 81.3771 -DE/DX = 0.0 ! ! A17 A(8,11,12) 90.0823 -DE/DX = 0.0 ! ! A18 A(8,11,13) 89.615 -DE/DX = 0.0 ! ! A19 A(8,11,14) 109.8889 -DE/DX = 0.0 ! ! A20 A(9,11,12) 117.0613 -DE/DX = 0.0 ! ! A21 A(9,11,14) 98.6274 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.204 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8977 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.9077 -DE/DX = 0.0 ! ! A26 A(11,14,16) 120.6491 -DE/DX = 0.0 ! ! A27 A(15,14,16) 114.2007 -DE/DX = 0.0 ! ! A28 A(3,15,14) 79.3973 -DE/DX = 0.0 ! ! D1 D(2,1,3,15) 79.3506 -DE/DX = 0.0 ! ! D2 D(4,1,3,15) -122.7365 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -0.6934 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -170.2549 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -156.9571 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.4814 -DE/DX = 0.0 ! ! D7 D(1,3,15,14) 49.9314 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 169.761 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) 0.0106 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) 0.0155 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -169.7348 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -33.4861 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) 170.264 -DE/DX = 0.0 ! ! D14 D(4,6,8,11) 59.6151 -DE/DX = 0.0 ! ! D15 D(7,6,8,9) 156.9471 -DE/DX = 0.0 ! ! D16 D(7,6,8,10) 0.6972 -DE/DX = 0.0 ! ! D17 D(7,6,8,11) -109.9516 -DE/DX = 0.0 ! ! D18 D(6,8,9,13) 122.7394 -DE/DX = 0.0 ! ! D19 D(10,8,9,13) -79.362 -DE/DX = 0.0 ! ! D20 D(6,8,11,12) 70.8227 -DE/DX = 0.0 ! ! D21 D(6,8,11,13) -174.9733 -DE/DX = 0.0 ! ! D22 D(6,8,11,14) -52.0402 -DE/DX = 0.0 ! ! D23 D(10,8,11,12) -54.0273 -DE/DX = 0.0 ! ! D24 D(10,8,11,13) 60.1767 -DE/DX = 0.0 ! ! D25 D(10,8,11,14) -176.8902 -DE/DX = 0.0 ! ! D26 D(8,9,11,13) 123.3963 -DE/DX = 0.0 ! ! D27 D(8,11,14,15) -102.0169 -DE/DX = 0.0 ! ! D28 D(8,11,14,16) 102.4628 -DE/DX = 0.0 ! ! D29 D(9,11,14,15) -75.8341 -DE/DX = 0.0 ! ! D30 D(9,11,14,16) 128.6455 -DE/DX = 0.0 ! ! D31 D(12,11,14,15) 155.5004 -DE/DX = 0.0 ! ! D32 D(12,11,14,16) -0.02 -DE/DX = 0.0 ! ! D33 D(13,11,14,15) -0.0017 -DE/DX = 0.0 ! ! D34 D(13,11,14,16) -155.522 -DE/DX = 0.0 ! ! D35 D(11,14,15,3) 90.2434 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 10:34:41 2018.