Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. 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 27-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Extenstion\9reac.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 = 1 Multiplicity = 1 C -0.68111 0.60372 0. C 0.08757 -0.32722 0.92114 C 0.85608 0.60386 -0.00001 H -1.15736 0.16395 -0.89734 H 1.3324 0.16418 -0.89735 C -1.49714 1.70627 0.59873 H -1.09562 2.10166 1.54351 H -1.55138 2.56794 -0.0949 H -2.53822 1.39728 0.78973 C 1.67191 1.70656 0.59872 H 2.71305 1.39776 0.78971 H 1.72599 2.56824 -0.09491 H 1.27033 2.10188 1.5435 O 0.0877 -1.7502 0.3625 H -0.71579 -2.24488 0.79174 H 0.89128 -2.24473 0.79173 H 0.08758 -0.34033 2.00558 Add virtual bond connecting atoms H15 and O14 Dist= 1.96D+00. Add virtual bond connecting atoms H16 and O14 Dist= 1.96D+00. Add virtual bond connecting atoms O14 and C2 Dist= 2.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 estimate D2E/DX2 ! ! R2 R(1,3) 1.5372 estimate D2E/DX2 ! ! R3 R(1,4) 1.107 estimate D2E/DX2 ! ! R4 R(1,6) 1.4967 estimate D2E/DX2 ! ! R5 R(2,3) 1.5186 estimate D2E/DX2 ! ! R6 R(2,14) 1.5287 estimate D2E/DX2 ! ! R7 R(2,17) 1.0845 estimate D2E/DX2 ! ! R8 R(3,5) 1.107 estimate D2E/DX2 ! ! R9 R(3,10) 1.4967 estimate D2E/DX2 ! ! R10 R(6,7) 1.1001 estimate D2E/DX2 ! ! R11 R(6,8) 1.1075 estimate D2E/DX2 ! ! R12 R(6,9) 1.1026 estimate D2E/DX2 ! ! R13 R(10,11) 1.1026 estimate D2E/DX2 ! ! R14 R(10,12) 1.1075 estimate D2E/DX2 ! ! R15 R(10,13) 1.1001 estimate D2E/DX2 ! ! R16 R(14,15) 1.0366 estimate D2E/DX2 ! ! R17 R(14,16) 1.0366 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.7714 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.0085 estimate D2E/DX2 ! ! A3 A(3,1,4) 115.4833 estimate D2E/DX2 ! ! A4 A(3,1,6) 123.036 estimate D2E/DX2 ! ! A5 A(4,1,6) 112.4805 estimate D2E/DX2 ! ! A6 A(1,2,14) 110.4269 estimate D2E/DX2 ! ! A7 A(1,2,17) 127.8764 estimate D2E/DX2 ! ! A8 A(3,2,14) 110.4269 estimate D2E/DX2 ! ! A9 A(3,2,17) 127.8763 estimate D2E/DX2 ! ! A10 A(14,2,17) 110.7416 estimate D2E/DX2 ! ! A11 A(1,3,5) 115.4833 estimate D2E/DX2 ! ! A12 A(1,3,10) 123.036 estimate D2E/DX2 ! ! A13 A(2,3,5) 117.7714 estimate D2E/DX2 ! ! A14 A(2,3,10) 119.0085 estimate D2E/DX2 ! ! A15 A(5,3,10) 112.4805 estimate D2E/DX2 ! ! A16 A(1,6,7) 114.1636 estimate D2E/DX2 ! ! A17 A(1,6,8) 110.4451 estimate D2E/DX2 ! ! A18 A(1,6,9) 112.1883 estimate D2E/DX2 ! ! A19 A(7,6,8) 106.0289 estimate D2E/DX2 ! ! A20 A(7,6,9) 107.252 estimate D2E/DX2 ! ! A21 A(8,6,9) 106.2768 estimate D2E/DX2 ! ! A22 A(3,10,11) 112.1883 estimate D2E/DX2 ! ! A23 A(3,10,12) 110.4451 estimate D2E/DX2 ! ! A24 A(3,10,13) 114.1636 estimate D2E/DX2 ! ! A25 A(11,10,12) 106.2768 estimate D2E/DX2 ! ! A26 A(11,10,13) 107.252 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.0289 estimate D2E/DX2 ! ! A28 A(2,14,15) 107.0269 estimate D2E/DX2 ! ! A29 A(2,14,16) 107.0269 estimate D2E/DX2 ! ! A30 A(15,14,16) 101.6394 estimate D2E/DX2 ! ! D1 D(4,1,2,14) 2.1351 estimate D2E/DX2 ! ! D2 D(4,1,2,17) -138.0808 estimate D2E/DX2 ! ! D3 D(6,1,2,14) 143.9613 estimate D2E/DX2 ! ! D4 D(6,1,2,17) 3.7454 estimate D2E/DX2 ! ! D5 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,3,10) 144.6082 estimate D2E/DX2 ! ! D7 D(6,1,3,5) -144.6082 estimate D2E/DX2 ! ! D8 D(6,1,3,10) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,6,7) 31.0097 estimate D2E/DX2 ! ! D10 D(2,1,6,8) 150.366 estimate D2E/DX2 ! ! D11 D(2,1,6,9) -91.269 estimate D2E/DX2 ! ! D12 D(3,1,6,7) -39.7362 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 79.6201 estimate D2E/DX2 ! ! D14 D(3,1,6,9) -162.0149 estimate D2E/DX2 ! ! D15 D(4,1,6,7) 174.7226 estimate D2E/DX2 ! ! D16 D(4,1,6,8) -65.9211 estimate D2E/DX2 ! ! D17 D(4,1,6,9) 52.4439 estimate D2E/DX2 ! ! D18 D(14,2,3,5) -2.1351 estimate D2E/DX2 ! ! D19 D(14,2,3,10) -143.9614 estimate D2E/DX2 ! ! D20 D(17,2,3,5) 138.0807 estimate D2E/DX2 ! ! D21 D(17,2,3,10) -3.7455 estimate D2E/DX2 ! ! D22 D(1,2,14,15) -93.1457 estimate D2E/DX2 ! ! D23 D(1,2,14,16) 158.5262 estimate D2E/DX2 ! ! D24 D(3,2,14,15) -158.5265 estimate D2E/DX2 ! ! D25 D(3,2,14,16) 93.1453 estimate D2E/DX2 ! ! D26 D(17,2,14,15) 54.164 estimate D2E/DX2 ! ! D27 D(17,2,14,16) -54.1641 estimate D2E/DX2 ! ! D28 D(1,3,10,11) 162.0149 estimate D2E/DX2 ! ! D29 D(1,3,10,12) -79.6201 estimate D2E/DX2 ! ! D30 D(1,3,10,13) 39.7363 estimate D2E/DX2 ! ! D31 D(2,3,10,11) 91.269 estimate D2E/DX2 ! ! D32 D(2,3,10,12) -150.366 estimate D2E/DX2 ! ! D33 D(2,3,10,13) -31.0096 estimate D2E/DX2 ! ! D34 D(5,3,10,11) -52.4439 estimate D2E/DX2 ! ! D35 D(5,3,10,12) 65.9211 estimate D2E/DX2 ! ! D36 D(5,3,10,13) -174.7226 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681115 0.603715 0.000000 2 6 0 0.087571 -0.327217 0.921140 3 6 0 0.856081 0.603856 -0.000005 4 1 0 -1.157357 0.163949 -0.897340 5 1 0 1.332397 0.164177 -0.897348 6 6 0 -1.497145 1.706269 0.598733 7 1 0 -1.095625 2.101662 1.543506 8 1 0 -1.551383 2.567936 -0.094897 9 1 0 -2.538221 1.397279 0.789730 10 6 0 1.671913 1.706559 0.598722 11 1 0 2.713047 1.397759 0.789712 12 1 0 1.725989 2.568236 -0.094908 13 1 0 1.270328 2.101879 1.543498 14 8 0 0.087699 -1.750202 0.362495 15 1 0 -0.715787 -2.244881 0.791735 16 1 0 0.891282 -2.244733 0.791726 17 1 0 0.087577 -0.340329 2.005581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518556 0.000000 3 C 1.537196 1.518556 0.000000 4 H 1.106987 2.257866 2.247812 0.000000 5 H 2.247812 2.257866 1.106986 2.489754 0.000000 6 C 1.496667 2.598141 2.666735 2.175417 3.552832 7 H 2.190451 2.772498 2.904308 3.117093 3.950558 8 H 2.150473 3.478565 3.108456 2.564825 3.839033 9 H 2.168470 3.144191 3.574142 2.504814 4.398688 10 C 2.666735 2.598141 1.496666 3.552832 2.175417 11 H 3.574141 3.144191 2.168469 4.398688 2.504813 12 H 3.108456 3.478565 2.150473 3.839033 2.564824 13 H 2.904309 2.772499 2.190451 3.950559 3.117093 14 O 2.502679 1.528715 2.502680 2.607935 2.607935 15 H 2.956780 2.083162 3.348570 2.974966 3.584916 16 H 3.348570 2.083163 2.956778 3.584915 2.974962 17 H 2.346159 1.084520 2.346158 3.198610 3.198609 6 7 8 9 10 6 C 0.000000 7 H 1.100068 0.000000 8 H 1.107490 1.763375 0.000000 9 H 1.102630 1.773532 1.768291 0.000000 10 C 3.169058 2.950930 3.407743 4.225798 0.000000 11 H 4.225798 3.945842 4.509680 5.251268 1.102631 12 H 3.407744 3.295997 3.277372 4.509680 1.107490 13 H 2.950931 2.365953 3.295998 3.945842 1.100068 14 O 3.809820 4.199035 4.641348 4.121240 3.809821 15 H 4.032289 4.427400 4.964629 4.072665 4.620849 16 H 4.620849 4.837781 5.469415 5.002574 4.032288 17 H 2.946036 2.752599 3.944135 3.375262 2.946035 11 12 13 14 15 11 H 0.000000 12 H 1.768291 0.000000 13 H 1.773532 1.763375 0.000000 14 O 4.121241 4.641349 4.199036 0.000000 15 H 5.002573 5.469415 4.837781 1.036602 0.000000 16 H 4.072662 4.964628 4.427400 1.036603 1.607069 17 H 3.375260 3.944135 2.752599 2.165057 2.397110 16 17 16 H 0.000000 17 H 2.397111 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205848 0.768598 -0.447609 2 6 0 -0.720580 0.000000 0.478133 3 6 0 0.205849 -0.768598 -0.447609 4 1 0 -0.238314 1.244877 -1.342762 5 1 0 -0.238313 -1.244877 -1.342761 6 6 0 1.311428 1.584529 0.145652 7 1 0 1.711459 1.182976 1.088457 8 1 0 2.169654 1.638686 -0.552237 9 1 0 1.003483 2.625634 0.338173 10 6 0 1.311429 -1.584529 0.145652 11 1 0 1.003484 -2.625634 0.338173 12 1 0 2.169655 -1.638686 -0.552237 13 1 0 1.711460 -1.182977 1.088457 14 8 0 -2.146315 0.000000 -0.073457 15 1 0 -2.638788 0.803533 0.358225 16 1 0 -2.638787 -0.803536 0.358221 17 1 0 -0.728321 -0.000001 1.562626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2575123 2.9398450 1.9804555 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.388996443507 1.452439600577 -0.845858802864 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 C2 Shell 2 SP 6 bf 5 - 8 -1.361699500562 0.000000106457 0.903541006844 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 C3 Shell 3 SP 6 bf 9 - 12 0.388997768735 -1.452439864226 -0.845858313563 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 H4 Shell 4 S 6 bf 13 - 13 -0.450347330865 2.352476593539 -2.537452281725 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 H5 Shell 5 S 6 bf 14 - 14 -0.450345889907 -2.352476624470 -2.537451299843 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 15 - 18 2.478240636829 2.994326520197 0.275243215906 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 19 - 19 3.234189464027 2.235501602857 2.056885743682 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 H8 Shell 8 S 6 bf 20 - 20 4.100052520988 3.096668382089 -1.043576746124 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 H9 Shell 9 S 6 bf 21 - 21 1.896308513958 4.961729564310 0.639055226219 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 C10 Shell 10 SP 6 bf 22 - 25 2.478242071220 -2.994325224144 0.275242923207 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 H11 Shell 11 S 6 bf 26 - 26 1.896309867375 -4.961728847590 0.639055176156 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 H12 Shell 12 S 6 bf 27 - 27 4.100054174600 -3.096667159480 -1.043576339191 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 3.234191466658 -2.235501629253 2.056885921874 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 O14 Shell 14 SP 6 bf 29 - 32 -4.055947193563 0.000000037505 -0.138813451847 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -4.986587464951 1.518456619627 0.676946784062 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 -4.986584998232 -1.518463679941 0.676940160743 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 H17 Shell 17 S 6 bf 35 - 35 -1.376327293530 -0.000001954892 2.952935091745 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 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5346704453 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.215719868068 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.41461 -1.29356 -1.09936 -1.07336 -0.95982 Alpha occ. eigenvalues -- -0.94009 -0.88911 -0.85297 -0.79302 -0.71832 Alpha occ. eigenvalues -- -0.70401 -0.67746 -0.67162 -0.64450 -0.62623 Alpha occ. eigenvalues -- -0.61032 -0.58300 -0.56393 Alpha virt. eigenvalues -- -0.20206 -0.10250 -0.10164 -0.06713 -0.05306 Alpha virt. eigenvalues -- -0.03842 -0.01035 0.00362 0.00501 0.04191 Alpha virt. eigenvalues -- 0.04363 0.06852 0.07091 0.07238 0.07432 Alpha virt. eigenvalues -- 0.10450 0.11015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41461 -1.29356 -1.09936 -1.07336 -0.95982 1 1 C 1S 0.07055 0.46932 -0.29875 0.04346 -0.25165 2 1PX -0.03879 -0.04640 -0.07705 0.22686 0.02072 3 1PY -0.02944 -0.15234 -0.18434 0.14537 0.10437 4 1PZ 0.01519 0.07922 -0.04079 0.00035 0.18867 5 2 C 1S 0.20845 0.43747 0.00000 -0.34832 0.39514 6 1PX -0.14382 0.18425 0.00000 0.07145 -0.19883 7 1PY 0.00000 0.00000 -0.14006 0.00000 0.00000 8 1PZ -0.05271 -0.14223 0.00000 0.05529 0.31163 9 3 C 1S 0.07055 0.46932 0.29875 0.04346 -0.25165 10 1PX -0.03879 -0.04640 0.07705 0.22686 0.02072 11 1PY 0.02944 0.15234 -0.18434 -0.14537 -0.10437 12 1PZ 0.01519 0.07922 0.04079 0.00035 0.18867 13 4 H 1S 0.02963 0.15390 -0.14132 0.01191 -0.17357 14 5 H 1S 0.02963 0.15390 0.14132 0.01191 -0.17357 15 6 C 1S 0.01144 0.19119 -0.46687 0.43382 0.17245 16 1PX -0.00937 -0.07059 0.05727 0.01782 0.05865 17 1PY -0.00670 -0.07289 0.00640 -0.00276 0.05227 18 1PZ -0.00093 -0.02042 0.03226 -0.01238 0.08685 19 7 H 1S 0.00574 0.08498 -0.18061 0.19796 0.12709 20 8 H 1S 0.00287 0.06628 -0.19283 0.20298 0.07335 21 9 H 1S 0.00450 0.06346 -0.21026 0.18858 0.10341 22 10 C 1S 0.01144 0.19119 0.46687 0.43382 0.17245 23 1PX -0.00937 -0.07059 -0.05727 0.01782 0.05865 24 1PY 0.00670 0.07289 0.00640 0.00276 -0.05227 25 1PZ -0.00093 -0.02042 -0.03226 -0.01238 0.08685 26 11 H 1S 0.00450 0.06346 0.21026 0.18858 0.10341 27 12 H 1S 0.00287 0.06628 0.19283 0.20298 0.07335 28 13 H 1S 0.00574 0.08498 0.18061 0.19796 0.12709 29 14 O 1S 0.85173 -0.16266 0.00000 0.06989 -0.10076 30 1PX -0.02497 0.15910 0.00000 -0.28764 0.30295 31 1PY 0.00000 0.00000 -0.06638 0.00000 0.00000 32 1PZ 0.17383 -0.02784 0.00000 -0.02198 0.20770 33 15 H 1S 0.27713 -0.06083 -0.02894 0.06615 -0.03785 34 16 H 1S 0.27713 -0.06083 0.02894 0.06615 -0.03785 35 17 H 1S 0.07499 0.13235 0.00000 -0.12304 0.35662 6 7 8 9 10 O O O O O Eigenvalues -- -0.94009 -0.88911 -0.85297 -0.79302 -0.71832 1 1 C 1S 0.08500 -0.02521 0.35772 0.10542 -0.02326 2 1PX -0.08305 -0.04667 -0.10319 -0.00970 0.02925 3 1PY 0.02196 0.10134 0.16836 0.19853 -0.27498 4 1PZ 0.00101 -0.14319 -0.08372 -0.29434 0.04085 5 2 C 1S 0.00000 -0.12429 0.00000 -0.02108 -0.10707 6 1PX 0.00000 -0.31776 0.00000 -0.27292 -0.09266 7 1PY 0.21193 0.00000 0.18917 0.00000 0.00000 8 1PZ 0.00000 -0.29414 0.00000 0.16416 -0.34788 9 3 C 1S -0.08500 -0.02521 -0.35772 0.10541 -0.02326 10 1PX 0.08305 -0.04666 0.10319 -0.00970 0.02925 11 1PY 0.02196 -0.10134 0.16836 -0.19853 0.27498 12 1PZ -0.00101 -0.14319 0.08372 -0.29434 0.04085 13 4 H 1S 0.06480 0.09567 0.27025 0.25978 -0.13476 14 5 H 1S -0.06480 0.09567 -0.27025 0.25977 -0.13476 15 6 C 1S -0.11055 0.09411 -0.20511 -0.01475 0.01869 16 1PX -0.05090 0.04986 -0.21995 -0.05370 0.19606 17 1PY -0.02209 0.08140 -0.09797 0.07609 -0.11281 18 1PZ -0.01497 -0.02950 -0.12709 -0.16318 0.09254 19 7 H 1S -0.06122 0.01970 -0.17909 -0.12363 0.13466 20 8 H 1S -0.06570 0.07872 -0.14760 0.03456 0.06568 21 9 H 1S -0.05479 0.07731 -0.12618 0.03099 -0.08476 22 10 C 1S 0.11055 0.09411 0.20511 -0.01475 0.01869 23 1PX 0.05090 0.04987 0.21995 -0.05370 0.19606 24 1PY -0.02209 -0.08140 -0.09797 -0.07609 0.11281 25 1PZ 0.01497 -0.02950 0.12709 -0.16318 0.09254 26 11 H 1S 0.05478 0.07731 0.12618 0.03099 -0.08476 27 12 H 1S 0.06570 0.07872 0.14760 0.03456 0.06568 28 13 H 1S 0.06122 0.01971 0.17909 -0.12363 0.13466 29 14 O 1S 0.00000 0.19150 0.00000 -0.23346 -0.15887 30 1PX 0.00000 0.63805 0.00000 0.02079 0.12430 31 1PY 0.77946 0.00000 -0.25798 0.00000 0.00000 32 1PZ 0.00000 -0.23477 0.00000 0.54153 0.57519 33 15 H 1S 0.35829 -0.21861 -0.12591 0.11268 0.08925 34 16 H 1S -0.35829 -0.21861 0.12591 0.11268 0.08925 35 17 H 1S 0.00000 -0.23302 0.00000 0.09567 -0.31364 11 12 13 14 15 O O O O O Eigenvalues -- -0.70401 -0.67746 -0.67162 -0.64450 -0.62623 1 1 C 1S 0.08672 0.03130 -0.05377 -0.06079 0.03532 2 1PX 0.39269 -0.07914 -0.09906 -0.24167 -0.04666 3 1PY -0.03502 -0.05087 -0.23223 -0.00522 0.09298 4 1PZ 0.00039 0.32013 -0.28458 -0.12052 -0.16264 5 2 C 1S -0.08380 0.00000 0.07083 0.00000 -0.08851 6 1PX -0.13127 0.00000 0.00288 0.00000 -0.10081 7 1PY 0.00000 0.40131 0.00000 0.05530 0.00000 8 1PZ 0.23781 0.00000 0.21359 0.00000 0.13453 9 3 C 1S 0.08672 -0.03130 -0.05377 0.06079 0.03532 10 1PX 0.39269 0.07914 -0.09906 0.24167 -0.04666 11 1PY 0.03502 -0.05087 0.23223 -0.00522 -0.09298 12 1PZ 0.00039 -0.32013 -0.28458 0.12052 -0.16264 13 4 H 1S -0.06978 -0.16329 0.09763 0.11079 0.17387 14 5 H 1S -0.06978 0.16329 0.09763 -0.11079 0.17387 15 6 C 1S -0.03510 0.00724 -0.00850 -0.03017 -0.01839 16 1PX -0.03102 -0.19108 0.43133 -0.08954 -0.04691 17 1PY -0.36648 -0.09490 0.01621 0.49769 -0.22085 18 1PZ -0.19970 0.36399 -0.04346 0.11561 0.43489 19 7 H 1S -0.04838 0.18277 0.08377 -0.08643 0.32404 20 8 H 1S 0.03662 -0.25037 0.24455 -0.09262 -0.23544 21 9 H 1S -0.26348 0.02046 -0.07666 0.35068 -0.09427 22 10 C 1S -0.03510 -0.00724 -0.00850 0.03017 -0.01839 23 1PX -0.03102 0.19108 0.43133 0.08954 -0.04691 24 1PY 0.36648 -0.09490 -0.01621 0.49769 0.22086 25 1PZ -0.19970 -0.36399 -0.04346 -0.11561 0.43489 26 11 H 1S -0.26348 -0.02047 -0.07666 -0.35068 -0.09428 27 12 H 1S 0.03662 0.25038 0.24455 0.09263 -0.23544 28 13 H 1S -0.04838 -0.18277 0.08377 0.08643 0.32404 29 14 O 1S 0.09780 0.00000 0.02090 0.00000 0.00495 30 1PX 0.20812 0.00000 -0.12580 0.00000 0.01436 31 1PY 0.00000 -0.08180 0.00000 -0.02463 0.00000 32 1PZ -0.03802 0.00000 -0.22596 0.00000 -0.02646 33 15 H 1S -0.09214 -0.05084 -0.00891 -0.01518 -0.01170 34 16 H 1S -0.09214 0.05084 -0.00891 0.01518 -0.01170 35 17 H 1S 0.11526 0.00000 0.21359 0.00000 0.07531 16 17 18 19 20 O O O V V Eigenvalues -- -0.61032 -0.58300 -0.56393 -0.20206 -0.10250 1 1 C 1S 0.03555 -0.00452 -0.05760 0.02157 -0.03484 2 1PX -0.31590 -0.12808 -0.24307 -0.08628 0.05351 3 1PY -0.07090 -0.09113 0.40543 0.04971 0.03014 4 1PZ -0.18313 0.25552 0.16952 0.03780 -0.01879 5 2 C 1S 0.00000 0.00000 0.13924 -0.21709 -0.17128 6 1PX 0.00000 0.00000 0.08863 0.57655 0.46284 7 1PY 0.22368 0.56321 0.00000 0.00000 0.00003 8 1PZ 0.00000 0.00000 -0.21462 0.22124 0.08531 9 3 C 1S -0.03555 0.00452 -0.05760 0.02157 -0.03483 10 1PX 0.31590 0.12808 -0.24307 -0.08628 0.05347 11 1PY -0.07090 -0.09113 -0.40543 -0.04971 -0.03016 12 1PZ 0.18313 -0.25552 0.16952 0.03780 -0.01875 13 4 H 1S 0.21373 -0.16708 0.07960 0.06368 0.04282 14 5 H 1S -0.21373 0.16708 0.07960 0.06368 0.04282 15 6 C 1S -0.03563 -0.00929 0.00914 -0.03968 -0.02727 16 1PX 0.39684 0.14384 0.15730 0.06781 0.03507 17 1PY -0.08160 0.10657 -0.25605 0.04346 0.02950 18 1PZ 0.19786 -0.30952 -0.12408 0.01397 0.01386 19 7 H 1S 0.23070 -0.19289 0.04453 -0.00178 -0.00173 20 8 H 1S 0.11279 0.22833 0.15051 0.02631 -0.00238 21 9 H 1S -0.12859 0.00012 -0.23896 -0.01041 -0.00017 22 10 C 1S 0.03563 0.00929 0.00914 -0.03968 -0.02727 23 1PX -0.39684 -0.14384 0.15730 0.06781 0.03507 24 1PY -0.08160 0.10657 0.25605 -0.04346 -0.02950 25 1PZ -0.19786 0.30952 -0.12408 0.01397 0.01386 26 11 H 1S 0.12859 -0.00012 -0.23896 -0.01041 -0.00017 27 12 H 1S -0.11279 -0.22833 0.15051 0.02631 -0.00238 28 13 H 1S -0.23070 0.19289 0.04453 -0.00178 -0.00173 29 14 O 1S 0.00000 0.00000 -0.05324 0.29655 -0.12073 30 1PX 0.00000 0.00000 -0.09192 0.14491 0.52731 31 1PY -0.05210 -0.07568 0.00000 0.00000 0.00001 32 1PZ 0.00000 0.00000 -0.02840 0.41113 -0.13411 33 15 H 1S -0.03587 -0.05765 0.05575 -0.34778 0.45549 34 16 H 1S 0.03587 0.05765 0.05575 -0.34778 0.45551 35 17 H 1S 0.00000 0.00000 -0.09829 0.04246 0.05627 21 22 23 24 25 V V V V V Eigenvalues -- -0.10164 -0.06713 -0.05306 -0.03842 -0.01035 1 1 C 1S -0.07088 0.03491 -0.18848 -0.32625 -0.14192 2 1PX 0.39721 0.09158 0.33655 0.03062 -0.23914 3 1PY -0.17033 -0.10308 0.11772 0.58397 -0.08986 4 1PZ -0.35713 -0.06815 -0.28507 -0.04154 -0.24625 5 2 C 1S 0.00001 0.00000 0.48360 0.00000 -0.17360 6 1PX -0.00003 0.00000 0.33594 0.00000 0.11263 7 1PY 0.53468 0.12749 0.00000 0.24398 0.00000 8 1PZ 0.00000 0.00000 -0.35198 0.00000 -0.28520 9 3 C 1S 0.07088 -0.03491 -0.18848 0.32625 -0.14192 10 1PX -0.39722 -0.09158 0.33655 -0.03062 -0.23914 11 1PY -0.17033 -0.10308 -0.11772 0.58397 0.08986 12 1PZ 0.35714 0.06815 -0.28507 0.04154 -0.24624 13 4 H 1S 0.01591 0.00194 0.01678 -0.02060 -0.20207 14 5 H 1S -0.01591 -0.00194 0.01678 0.02060 -0.20207 15 6 C 1S -0.00181 -0.00839 -0.01844 -0.01303 0.15118 16 1PX -0.01503 0.00920 0.02723 0.03086 -0.27319 17 1PY 0.00626 0.00807 0.02638 0.03702 -0.18598 18 1PZ 0.01361 0.00651 0.01531 0.01155 -0.14431 19 7 H 1S 0.01575 -0.00114 0.02980 0.03958 0.04947 20 8 H 1S -0.07879 -0.01684 -0.07866 -0.01236 0.02188 21 9 H 1S 0.05152 0.02247 0.01197 -0.09713 0.00758 22 10 C 1S 0.00182 0.00839 -0.01844 0.01303 0.15117 23 1PX 0.01503 -0.00920 0.02723 -0.03085 -0.27319 24 1PY 0.00627 0.00807 -0.02638 0.03702 0.18598 25 1PZ -0.01361 -0.00651 0.01531 -0.01155 -0.14431 26 11 H 1S -0.05152 -0.02247 0.01197 0.09713 0.00758 27 12 H 1S 0.07879 0.01684 -0.07866 0.01236 0.02188 28 13 H 1S -0.01575 0.00114 0.02980 -0.03958 0.04947 29 14 O 1S 0.00001 0.00000 0.03132 0.00000 0.00758 30 1PX -0.00003 0.00000 -0.08348 0.00000 0.01065 31 1PY 0.09731 -0.53832 0.00000 -0.07555 0.00000 32 1PZ 0.00001 0.00000 0.05070 0.00000 0.04382 33 15 H 1S -0.15217 0.56661 -0.06373 0.05534 -0.00981 34 16 H 1S 0.15212 -0.56661 -0.06372 -0.05534 -0.00981 35 17 H 1S 0.00000 0.00000 -0.06244 0.00000 0.43364 26 27 28 29 30 V V V V V Eigenvalues -- 0.00362 0.00501 0.04191 0.04363 0.06852 1 1 C 1S 0.15718 -0.29677 -0.30709 0.25898 -0.06327 2 1PX 0.16069 -0.31425 0.07071 -0.15278 0.00645 3 1PY 0.13377 -0.13641 -0.19963 0.10360 -0.06594 4 1PZ 0.11948 -0.18576 0.20967 -0.30778 0.10251 5 2 C 1S -0.27379 -0.00001 -0.06484 0.00000 -0.03487 6 1PX -0.09061 0.00000 -0.01640 0.00000 -0.02629 7 1PY 0.00000 0.07198 0.00000 -0.03310 0.00000 8 1PZ -0.43657 -0.00001 -0.15151 0.00000 -0.00123 9 3 C 1S 0.15717 0.29678 -0.30709 -0.25899 -0.06327 10 1PX 0.16067 0.31426 0.07070 0.15278 0.00646 11 1PY -0.13376 -0.13642 0.19963 0.10360 0.06594 12 1PZ 0.11947 0.18577 0.20967 0.30778 0.10251 13 4 H 1S -0.02346 0.02320 0.48215 -0.52562 0.12416 14 5 H 1S -0.02346 -0.02320 0.48214 0.52563 0.12416 15 6 C 1S -0.11514 0.19193 0.05611 -0.01668 -0.04237 16 1PX 0.20534 -0.35092 -0.06804 -0.00427 0.01250 17 1PY 0.15440 -0.25318 -0.14448 0.05053 0.16571 18 1PZ 0.09276 -0.16588 0.02979 -0.06944 -0.40426 19 7 H 1S -0.01425 0.03856 -0.13827 0.13070 0.43633 20 8 H 1S -0.02758 0.05387 0.04321 -0.04279 -0.27876 21 9 H 1S -0.02405 0.01750 0.08612 -0.02617 -0.06098 22 10 C 1S -0.11513 -0.19193 0.05611 0.01668 -0.04237 23 1PX 0.20532 0.35094 -0.06804 0.00427 0.01250 24 1PY -0.15439 -0.25318 0.14448 0.05053 -0.16572 25 1PZ 0.09275 0.16589 0.02979 0.06944 -0.40426 26 11 H 1S -0.02405 -0.01750 0.08612 0.02617 -0.06098 27 12 H 1S -0.02757 -0.05387 0.04321 0.04279 -0.27876 28 13 H 1S -0.01425 -0.03857 -0.13827 -0.13070 0.43633 29 14 O 1S -0.01374 0.00000 -0.00443 0.00000 -0.00191 30 1PX -0.04109 0.00000 -0.02940 0.00000 -0.00357 31 1PY 0.00000 -0.02677 0.00000 0.00732 0.00000 32 1PZ 0.01793 0.00000 0.01834 0.00000 0.00126 33 15 H 1S -0.02222 0.01606 -0.01852 -0.00050 -0.00223 34 16 H 1S -0.02222 -0.01606 -0.01852 0.00050 -0.00223 35 17 H 1S 0.61463 0.00001 0.15371 0.00000 0.01154 31 32 33 34 35 V V V V V Eigenvalues -- 0.07091 0.07238 0.07432 0.10450 0.11015 1 1 C 1S 0.04131 -0.02939 -0.03012 -0.01500 -0.00087 2 1PX -0.04735 -0.04542 0.02483 -0.04673 -0.06139 3 1PY 0.04271 0.05404 -0.08299 -0.03461 -0.03792 4 1PZ -0.01354 0.03525 0.09674 -0.01731 -0.04168 5 2 C 1S -0.01388 0.00000 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0.00000 0.00000 0.00000 29 14 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.81754 22 10 C 1S 0.00000 1.08071 23 1PX 0.00000 0.00000 1.08709 24 1PY 0.00000 0.00000 0.00000 1.13397 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.17737 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.81754 27 12 H 1S 0.00000 0.80265 28 13 H 1S 0.00000 0.00000 0.82497 29 14 O 1S 0.00000 0.00000 0.00000 1.79245 30 1PX 0.00000 0.00000 0.00000 0.00000 1.38248 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.38852 32 1PZ 0.00000 1.61567 33 15 H 1S 0.00000 0.00000 0.63811 34 16 H 1S 0.00000 0.00000 0.00000 0.63811 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80303 Gross orbital populations: 1 1 1 C 1S 1.09623 2 1PX 0.97661 3 1PY 0.97666 4 1PZ 1.02320 5 2 C 1S 1.15783 6 1PX 0.63714 7 1PY 1.26332 8 1PZ 1.04799 9 3 C 1S 1.09623 10 1PX 0.97661 11 1PY 0.97666 12 1PZ 1.02320 13 4 H 1S 0.82067 14 5 H 1S 0.82067 15 6 C 1S 1.08071 16 1PX 1.08709 17 1PY 1.13397 18 1PZ 1.17737 19 7 H 1S 0.82497 20 8 H 1S 0.80265 21 9 H 1S 0.81754 22 10 C 1S 1.08071 23 1PX 1.08709 24 1PY 1.13397 25 1PZ 1.17737 26 11 H 1S 0.81754 27 12 H 1S 0.80265 28 13 H 1S 0.82497 29 14 O 1S 1.79245 30 1PX 1.38248 31 1PY 1.38852 32 1PZ 1.61567 33 15 H 1S 0.63811 34 16 H 1S 0.63811 35 17 H 1S 0.80303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.072696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.106270 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072696 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.820672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820672 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.479145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 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 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.824969 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.802648 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817543 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.479146 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.817543 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802648 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824969 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.179128 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.638114 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.638113 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.803029 Mulliken charges: 1 1 C -0.072696 2 C -0.106270 3 C -0.072696 4 H 0.179328 5 H 0.179328 6 C -0.479145 7 H 0.175031 8 H 0.197352 9 H 0.182457 10 C -0.479146 11 H 0.182457 12 H 0.197352 13 H 0.175031 14 O -0.179128 15 H 0.361886 16 H 0.361887 17 H 0.196971 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106632 2 C 0.090701 3 C 0.106632 6 C 0.075695 10 C 0.075695 14 O 0.544645 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3446 Y= 0.0000 Z= 1.6702 Tot= 6.5607 N-N= 1.665346704453D+02 E-N=-2.804530274150D+02 KE=-2.195428847769D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.414607 -0.920796 2 O -1.293559 -1.076861 3 O -1.099361 -0.968487 4 O -1.073360 -0.893515 5 O -0.959825 -0.728055 6 O -0.940089 -0.533751 7 O -0.889106 -0.525077 8 O -0.852974 -0.682540 9 O -0.793024 -0.502193 10 O -0.718321 -0.422216 11 O -0.704008 -0.503742 12 O -0.677458 -0.502357 13 O -0.671624 -0.473637 14 O -0.644496 -0.494308 15 O -0.626234 -0.495643 16 O -0.610319 -0.445148 17 O -0.582997 -0.410244 18 O -0.563931 -0.398576 19 V -0.202060 -0.219780 20 V -0.102497 -0.145623 21 V -0.101636 -0.216008 22 V -0.067135 -0.156008 23 V -0.053065 -0.192941 24 V -0.038418 -0.186840 25 V -0.010355 -0.210744 26 V 0.003625 -0.216265 27 V 0.005007 -0.180953 28 V 0.041905 -0.242591 29 V 0.043631 -0.246227 30 V 0.068516 -0.230024 31 V 0.070913 -0.231203 32 V 0.072383 -0.229321 33 V 0.074318 -0.226602 34 V 0.104503 -0.244215 35 V 0.110152 -0.239020 Total kinetic energy from orbitals=-2.195428847769D+01 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 -0.000060550 0.000062640 0.000041687 2 6 0.000000161 0.000005471 -0.000006479 3 6 0.000060149 0.000062340 0.000041594 4 1 0.000005356 -0.000000332 0.000005986 5 1 -0.000005257 -0.000000388 0.000005855 6 6 -0.000297447 0.000363609 0.000184652 7 1 -0.000280621 -0.000185780 -0.000604499 8 1 -0.000033199 -0.000489495 0.000457111 9 1 0.000645363 0.000247394 -0.000067337 10 6 0.000297712 0.000363786 0.000184924 11 1 -0.000645500 0.000247339 -0.000067362 12 1 0.000033286 -0.000489450 0.000457042 13 1 0.000280607 -0.000185762 -0.000604524 14 8 0.000000276 -0.000002195 -0.000016622 15 1 0.000002409 0.000000893 -0.000003435 16 1 -0.000002679 0.000001052 -0.000003574 17 1 -0.000000067 -0.000001122 -0.000005020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645500 RMS 0.000256304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690435 RMS 0.000185982 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00810 0.00810 0.01748 0.02004 Eigenvalues --- 0.02330 0.02712 0.03926 0.04019 0.04801 Eigenvalues --- 0.05386 0.05386 0.05796 0.05796 0.09506 Eigenvalues --- 0.09596 0.11129 0.14959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16299 0.19409 0.24745 0.25145 Eigenvalues --- 0.29542 0.29979 0.32730 0.32730 0.32867 Eigenvalues --- 0.32867 0.32921 0.32921 0.33393 0.33393 Eigenvalues --- 0.33675 0.33675 0.35454 0.41791 0.41791 RFO step: Lambda=-9.66519948D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00145440 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86965 -0.00002 0.00000 -0.00010 -0.00010 2.86955 R2 2.90488 0.00004 0.00000 0.00020 0.00020 2.90508 R3 2.09190 -0.00001 0.00000 -0.00002 -0.00002 2.09188 R4 2.82829 -0.00008 0.00000 -0.00024 -0.00024 2.82805 R5 2.86966 -0.00002 0.00000 -0.00010 -0.00010 2.86955 R6 2.88885 0.00001 0.00000 0.00003 0.00003 2.88888 R7 2.04945 -0.00001 0.00000 -0.00001 -0.00001 2.04943 R8 2.09190 -0.00001 0.00000 -0.00002 -0.00002 2.09188 R9 2.82829 -0.00008 0.00000 -0.00024 -0.00024 2.82805 R10 2.07883 -0.00069 0.00000 -0.00204 -0.00204 2.07678 R11 2.09285 -0.00067 0.00000 -0.00202 -0.00202 2.09083 R12 2.08367 -0.00069 0.00000 -0.00207 -0.00207 2.08160 R13 2.08367 -0.00069 0.00000 -0.00207 -0.00207 2.08160 R14 2.09285 -0.00067 0.00000 -0.00202 -0.00202 2.09083 R15 2.07883 -0.00069 0.00000 -0.00204 -0.00204 2.07678 R16 1.95889 0.00000 0.00000 -0.00001 -0.00001 1.95889 R17 1.95890 0.00000 0.00000 -0.00001 -0.00001 1.95889 A1 2.05550 -0.00002 0.00000 -0.00029 -0.00029 2.05521 A2 2.07709 0.00002 0.00000 -0.00001 -0.00001 2.07708 A3 2.01556 0.00000 0.00000 0.00025 0.00025 2.01581 A4 2.14738 0.00001 0.00000 0.00000 0.00000 2.14738 A5 1.96315 0.00000 0.00000 0.00004 0.00004 1.96319 A6 1.92731 -0.00002 0.00000 -0.00013 -0.00013 1.92718 A7 2.23186 -0.00001 0.00000 0.00003 0.00003 2.23189 A8 1.92731 -0.00002 0.00000 -0.00013 -0.00013 1.92718 A9 2.23186 -0.00001 0.00000 0.00003 0.00003 2.23189 A10 1.93281 0.00002 0.00000 0.00006 0.00006 1.93287 A11 2.01556 0.00000 0.00000 0.00025 0.00025 2.01581 A12 2.14738 0.00001 0.00000 0.00000 0.00000 2.14738 A13 2.05550 -0.00002 0.00000 -0.00029 -0.00029 2.05521 A14 2.07709 0.00001 0.00000 -0.00001 -0.00001 2.07708 A15 1.96316 0.00000 0.00000 0.00004 0.00004 1.96319 A16 1.99253 0.00005 0.00000 0.00029 0.00029 1.99282 A17 1.92763 0.00008 0.00000 0.00052 0.00052 1.92815 A18 1.95806 0.00007 0.00000 0.00042 0.00042 1.95847 A19 1.85055 -0.00007 0.00000 -0.00047 -0.00047 1.85008 A20 1.87190 -0.00007 0.00000 -0.00045 -0.00045 1.87145 A21 1.85488 -0.00007 0.00000 -0.00043 -0.00043 1.85445 A22 1.95805 0.00007 0.00000 0.00042 0.00042 1.95847 A23 1.92763 0.00008 0.00000 0.00052 0.00052 1.92815 A24 1.99253 0.00005 0.00000 0.00029 0.00029 1.99282 A25 1.85488 -0.00007 0.00000 -0.00043 -0.00043 1.85445 A26 1.87190 -0.00007 0.00000 -0.00045 -0.00045 1.87145 A27 1.85055 -0.00007 0.00000 -0.00047 -0.00047 1.85008 A28 1.86797 0.00000 0.00000 0.00003 0.00003 1.86800 A29 1.86797 0.00000 0.00000 0.00003 0.00003 1.86800 A30 1.77394 0.00000 0.00000 0.00002 0.00002 1.77396 D1 0.03726 0.00001 0.00000 0.00048 0.00048 0.03774 D2 -2.40997 0.00001 0.00000 0.00052 0.00052 -2.40944 D3 2.51260 0.00001 0.00000 0.00007 0.00007 2.51267 D4 0.06537 0.00001 0.00000 0.00012 0.00012 0.06549 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52389 0.00001 0.00000 0.00053 0.00053 2.52442 D7 -2.52389 -0.00001 0.00000 -0.00053 -0.00053 -2.52442 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.54122 0.00002 0.00000 0.00248 0.00248 0.54370 D10 2.62438 0.00002 0.00000 0.00245 0.00245 2.62683 D11 -1.59295 0.00002 0.00000 0.00253 0.00253 -1.59042 D12 -0.69353 0.00003 0.00000 0.00256 0.00256 -0.69096 D13 1.38963 0.00002 0.00000 0.00253 0.00253 1.39217 D14 -2.82769 0.00003 0.00000 0.00261 0.00261 -2.82508 D15 3.04948 0.00001 0.00000 0.00198 0.00198 3.05146 D16 -1.15054 0.00001 0.00000 0.00195 0.00195 -1.14859 D17 0.91532 0.00001 0.00000 0.00203 0.00203 0.91735 D18 -0.03726 -0.00001 0.00000 -0.00048 -0.00048 -0.03774 D19 -2.51260 -0.00001 0.00000 -0.00007 -0.00007 -2.51267 D20 2.40996 -0.00001 0.00000 -0.00052 -0.00052 2.40944 D21 -0.06537 -0.00001 0.00000 -0.00012 -0.00012 -0.06549 D22 -1.62570 0.00001 0.00000 0.00006 0.00006 -1.62564 D23 2.76680 0.00001 0.00000 0.00002 0.00002 2.76682 D24 -2.76681 -0.00001 0.00000 -0.00001 -0.00001 -2.76682 D25 1.62569 -0.00001 0.00000 -0.00006 -0.00006 1.62564 D26 0.94534 0.00000 0.00000 0.00002 0.00002 0.94536 D27 -0.94534 0.00000 0.00000 -0.00002 -0.00002 -0.94536 D28 2.82769 -0.00003 0.00000 -0.00261 -0.00261 2.82508 D29 -1.38963 -0.00002 0.00000 -0.00253 -0.00253 -1.39217 D30 0.69353 -0.00003 0.00000 -0.00256 -0.00256 0.69097 D31 1.59295 -0.00002 0.00000 -0.00253 -0.00253 1.59042 D32 -2.62438 -0.00002 0.00000 -0.00245 -0.00245 -2.62683 D33 -0.54122 -0.00002 0.00000 -0.00248 -0.00248 -0.54370 D34 -0.91532 -0.00001 0.00000 -0.00203 -0.00203 -0.91735 D35 1.15054 -0.00001 0.00000 -0.00195 -0.00195 1.14859 D36 -3.04948 -0.00001 0.00000 -0.00198 -0.00198 -3.05146 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.004729 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-4.832605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681168 0.603875 0.000004 2 6 0 0.087572 -0.327101 0.920967 3 6 0 0.856135 0.604016 -0.000001 4 1 0 -1.157655 0.163837 -0.897058 5 1 0 1.332696 0.164065 -0.897067 6 6 0 -1.497129 1.706236 0.598871 7 1 0 -1.094874 2.103021 1.541486 8 1 0 -1.553808 2.566459 -0.094647 9 1 0 -2.536574 1.397127 0.792233 10 6 0 1.671899 1.706527 0.598860 11 1 0 2.711401 1.397607 0.792214 12 1 0 1.728415 2.566760 -0.094658 13 1 0 1.269577 2.103238 1.541478 14 8 0 0.087700 -1.749956 0.361949 15 1 0 -0.715789 -2.244760 0.791029 16 1 0 0.891284 -2.244612 0.791021 17 1 0 0.087577 -0.340423 2.005398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518502 0.000000 3 C 1.537303 1.518503 0.000000 4 H 1.106975 2.257616 2.248071 0.000000 5 H 2.248070 2.257616 1.106975 2.490352 0.000000 6 C 1.496541 2.597977 2.666719 2.175326 3.553032 7 H 2.189693 2.772853 2.903383 3.116227 3.949580 8 H 2.149929 3.478259 3.109336 2.563863 3.840219 9 H 2.167811 3.142558 3.573112 2.505219 4.398343 10 C 2.666719 2.597977 1.496541 3.553032 2.175326 11 H 3.573113 3.142559 2.167811 4.398344 2.505219 12 H 3.109336 3.478260 2.149930 3.840219 2.563863 13 H 2.903384 2.772854 2.189694 3.949581 3.116228 14 O 2.502535 1.528731 2.502536 2.607416 2.607416 15 H 2.956626 2.083192 3.348462 2.974261 3.584466 16 H 3.348461 2.083192 2.956625 3.584466 2.974258 17 H 2.346119 1.084513 2.346119 3.198302 3.198302 6 7 8 9 10 6 C 0.000000 7 H 1.098986 0.000000 8 H 1.106419 1.761342 0.000000 9 H 1.101537 1.771487 1.766274 0.000000 10 C 3.169028 2.949709 3.409636 4.224259 0.000000 11 H 4.224259 3.942936 4.510515 5.247975 1.101537 12 H 3.409636 3.295903 3.282222 4.510515 1.106419 13 H 2.949709 2.364451 3.295903 3.942936 1.098987 14 O 3.809604 4.199431 4.640525 4.120205 3.809604 15 H 4.032095 4.428328 4.963318 4.071682 4.620676 16 H 4.620676 4.838382 5.468939 5.001247 4.032094 17 H 2.945918 2.753875 3.943894 3.372984 2.945918 11 12 13 14 15 11 H 0.000000 12 H 1.766274 0.000000 13 H 1.771487 1.761342 0.000000 14 O 4.120205 4.640525 4.199432 0.000000 15 H 5.001247 5.468939 4.838382 1.036597 0.000000 16 H 4.071681 4.963317 4.428328 1.036598 1.607073 17 H 3.372984 3.943894 2.753875 2.165112 2.397204 16 17 16 H 0.000000 17 H 2.397205 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205827 0.768652 -0.447588 2 6 0 -0.720422 0.000000 0.478201 3 6 0 0.205828 -0.768652 -0.447588 4 1 0 -0.238821 1.245176 -1.342355 5 1 0 -0.238821 -1.245176 -1.342355 6 6 0 1.311359 1.584514 0.145540 7 1 0 1.712999 1.182226 1.086083 8 1 0 2.167973 1.641112 -0.552437 9 1 0 1.003353 2.623988 0.340501 10 6 0 1.311360 -1.584514 0.145540 11 1 0 1.003354 -2.623987 0.340501 12 1 0 2.167974 -1.641111 -0.552437 13 1 0 1.713000 -1.182225 1.086083 14 8 0 -2.146162 0.000000 -0.073417 15 1 0 -2.638657 0.803535 0.358224 16 1 0 -2.638656 -0.803538 0.358222 17 1 0 -0.728111 0.000000 1.562687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2579413 2.9404070 1.9806585 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5493951623 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.215714138612 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0098 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 0.000049911 -0.000056544 -0.000035740 2 6 0.000000061 -0.000035326 0.000057482 3 6 -0.000049963 -0.000056669 -0.000035749 4 1 0.000019496 0.000015998 -0.000025781 5 1 -0.000019471 0.000016012 -0.000025788 6 6 -0.000092049 0.000096248 0.000056480 7 1 -0.000022311 -0.000001757 -0.000085111 8 1 -0.000027700 -0.000061844 0.000051831 9 1 0.000087988 0.000029220 0.000014193 10 6 0.000092109 0.000096274 0.000056550 11 1 -0.000088057 0.000029210 0.000014165 12 1 0.000027704 -0.000061849 0.000051806 13 1 0.000022287 -0.000001780 -0.000085129 14 8 0.000000143 -0.000000090 -0.000013670 15 1 0.000001174 -0.000000079 0.000000036 16 1 -0.000001305 -0.000000006 -0.000000032 17 1 -0.000000017 -0.000007015 0.000004457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096274 RMS 0.000046630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090017 RMS 0.000028796 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.73D-06 DEPred=-4.83D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 5.0454D-01 3.4188D-02 Trust test= 1.19D+00 RLast= 1.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00686 0.00810 0.01748 0.02013 Eigenvalues --- 0.02330 0.02712 0.03925 0.04019 0.04801 Eigenvalues --- 0.05382 0.05382 0.05791 0.05791 0.09507 Eigenvalues --- 0.09596 0.11129 0.14947 0.15819 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16299 0.19418 0.24749 0.25145 Eigenvalues --- 0.29521 0.29679 0.30281 0.32730 0.32867 Eigenvalues --- 0.32920 0.32921 0.33069 0.33393 0.33541 Eigenvalues --- 0.33675 0.35249 0.35482 0.41791 0.41791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.01506506D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22750 -0.22750 Iteration 1 RMS(Cart)= 0.00147629 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86955 0.00002 -0.00002 0.00012 0.00010 2.86965 R2 2.90508 0.00000 0.00005 -0.00008 -0.00004 2.90505 R3 2.09188 0.00001 0.00000 0.00003 0.00002 2.09190 R4 2.82805 0.00009 -0.00005 0.00037 0.00032 2.82837 R5 2.86955 0.00002 -0.00002 0.00012 0.00010 2.86965 R6 2.88888 0.00001 0.00001 0.00002 0.00002 2.88891 R7 2.04943 0.00000 0.00000 0.00002 0.00001 2.04945 R8 2.09188 0.00001 0.00000 0.00003 0.00002 2.09190 R9 2.82805 0.00009 -0.00005 0.00037 0.00032 2.82837 R10 2.07678 -0.00008 -0.00047 -0.00002 -0.00048 2.07630 R11 2.09083 -0.00008 -0.00046 -0.00002 -0.00048 2.09035 R12 2.08160 -0.00009 -0.00047 -0.00004 -0.00051 2.08109 R13 2.08160 -0.00009 -0.00047 -0.00004 -0.00051 2.08109 R14 2.09083 -0.00008 -0.00046 -0.00002 -0.00048 2.09035 R15 2.07678 -0.00008 -0.00047 -0.00002 -0.00048 2.07630 R16 1.95889 0.00000 0.00000 0.00000 0.00000 1.95888 R17 1.95889 0.00000 0.00000 0.00000 0.00000 1.95888 A1 2.05521 0.00000 -0.00007 0.00008 0.00001 2.05522 A2 2.07708 0.00000 0.00000 0.00002 0.00002 2.07710 A3 2.01581 -0.00001 0.00006 -0.00016 -0.00010 2.01571 A4 2.14738 0.00000 0.00000 -0.00001 -0.00001 2.14738 A5 1.96319 0.00001 0.00001 0.00003 0.00004 1.96324 A6 1.92718 -0.00001 -0.00003 -0.00008 -0.00011 1.92707 A7 2.23189 0.00001 0.00001 0.00009 0.00009 2.23198 A8 1.92718 -0.00001 -0.00003 -0.00008 -0.00011 1.92707 A9 2.23189 0.00001 0.00001 0.00009 0.00009 2.23198 A10 1.93287 0.00000 0.00001 0.00002 0.00003 1.93290 A11 2.01581 -0.00001 0.00006 -0.00016 -0.00010 2.01571 A12 2.14738 0.00000 0.00000 -0.00001 -0.00001 2.14738 A13 2.05521 0.00000 -0.00007 0.00008 0.00001 2.05522 A14 2.07708 0.00000 0.00000 0.00002 0.00002 2.07710 A15 1.96319 0.00001 0.00001 0.00003 0.00004 1.96324 A16 1.99282 0.00001 0.00007 0.00001 0.00007 1.99290 A17 1.92815 0.00002 0.00012 0.00010 0.00022 1.92837 A18 1.95847 0.00001 0.00009 0.00005 0.00014 1.95861 A19 1.85008 -0.00002 -0.00011 -0.00008 -0.00018 1.84990 A20 1.87145 -0.00001 -0.00010 -0.00004 -0.00014 1.87131 A21 1.85445 -0.00002 -0.00010 -0.00005 -0.00015 1.85430 A22 1.95847 0.00001 0.00010 0.00005 0.00014 1.95861 A23 1.92815 0.00002 0.00012 0.00010 0.00022 1.92837 A24 1.99282 0.00001 0.00007 0.00001 0.00007 1.99290 A25 1.85445 -0.00002 -0.00010 -0.00005 -0.00015 1.85430 A26 1.87145 -0.00001 -0.00010 -0.00004 -0.00014 1.87131 A27 1.85008 -0.00002 -0.00011 -0.00008 -0.00018 1.84990 A28 1.86800 0.00000 0.00001 0.00000 0.00000 1.86800 A29 1.86800 0.00000 0.00001 0.00000 0.00000 1.86800 A30 1.77396 0.00000 0.00000 -0.00001 -0.00001 1.77395 D1 0.03774 0.00000 0.00011 -0.00014 -0.00003 0.03771 D2 -2.40944 0.00000 0.00012 -0.00018 -0.00006 -2.40950 D3 2.51267 0.00000 0.00002 0.00008 0.00009 2.51277 D4 0.06549 0.00000 0.00003 0.00004 0.00007 0.06556 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52442 0.00000 0.00012 -0.00023 -0.00011 2.52431 D7 -2.52442 0.00000 -0.00012 0.00023 0.00011 -2.52431 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.54370 0.00002 0.00056 0.00231 0.00287 0.54658 D10 2.62683 0.00002 0.00056 0.00229 0.00285 2.62968 D11 -1.59042 0.00002 0.00058 0.00232 0.00290 -1.58752 D12 -0.69096 0.00001 0.00058 0.00225 0.00283 -0.68813 D13 1.39217 0.00001 0.00058 0.00223 0.00280 1.39497 D14 -2.82508 0.00002 0.00059 0.00226 0.00285 -2.82223 D15 3.05146 0.00002 0.00045 0.00254 0.00299 3.05445 D16 -1.14859 0.00002 0.00044 0.00251 0.00296 -1.14563 D17 0.91735 0.00002 0.00046 0.00255 0.00301 0.92035 D18 -0.03774 0.00000 -0.00011 0.00014 0.00003 -0.03771 D19 -2.51267 0.00000 -0.00002 -0.00008 -0.00009 -2.51277 D20 2.40944 0.00000 -0.00012 0.00018 0.00006 2.40950 D21 -0.06549 0.00000 -0.00003 -0.00004 -0.00007 -0.06556 D22 -1.62564 -0.00001 0.00001 -0.00007 -0.00006 -1.62570 D23 2.76682 -0.00001 0.00000 -0.00005 -0.00005 2.76677 D24 -2.76682 0.00001 0.00000 0.00006 0.00005 -2.76677 D25 1.62564 0.00001 -0.00001 0.00007 0.00006 1.62570 D26 0.94536 0.00000 0.00000 -0.00001 0.00000 0.94536 D27 -0.94536 0.00000 0.00000 0.00001 0.00000 -0.94536 D28 2.82508 -0.00002 -0.00059 -0.00226 -0.00285 2.82223 D29 -1.39217 -0.00001 -0.00058 -0.00223 -0.00280 -1.39497 D30 0.69097 -0.00001 -0.00058 -0.00225 -0.00283 0.68813 D31 1.59042 -0.00002 -0.00058 -0.00232 -0.00290 1.58752 D32 -2.62683 -0.00002 -0.00056 -0.00229 -0.00285 -2.62968 D33 -0.54370 -0.00002 -0.00056 -0.00231 -0.00287 -0.54658 D34 -0.91735 -0.00002 -0.00046 -0.00255 -0.00301 -0.92035 D35 1.14859 -0.00002 -0.00044 -0.00251 -0.00296 1.14563 D36 -3.05146 -0.00002 -0.00045 -0.00254 -0.00299 -3.05445 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005386 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-6.363445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681158 0.603889 0.000023 2 6 0 0.087572 -0.327271 0.920892 3 6 0 0.856125 0.604029 0.000018 4 1 0 -1.157546 0.164021 -0.897190 5 1 0 1.332587 0.164249 -0.897199 6 6 0 -1.497203 1.706314 0.599076 7 1 0 -1.093583 2.104867 1.540064 8 1 0 -1.556398 2.565409 -0.095226 9 1 0 -2.535662 1.396524 0.795083 10 6 0 1.671972 1.706604 0.599065 11 1 0 2.710490 1.397004 0.795064 12 1 0 1.731005 2.565710 -0.095237 13 1 0 1.268286 2.105083 1.540056 14 8 0 0.087700 -1.749979 0.361464 15 1 0 -0.715784 -2.244908 0.790403 16 1 0 0.891279 -2.244760 0.790396 17 1 0 0.087577 -0.340869 2.005328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518554 0.000000 3 C 1.537284 1.518554 0.000000 4 H 1.106987 2.257678 2.247990 0.000000 5 H 2.247990 2.257678 1.106987 2.490132 0.000000 6 C 1.496708 2.598181 2.666844 2.175511 3.553099 7 H 2.189694 2.773770 2.902692 3.116277 3.948740 8 H 2.150042 3.478898 3.110683 2.562985 3.841219 9 H 2.167850 3.141442 3.572730 2.506403 4.398371 10 C 2.666844 2.598181 1.496708 3.553099 2.175511 11 H 3.572730 3.141442 2.167850 4.398371 2.506403 12 H 3.110683 3.478898 2.150042 3.841219 2.562985 13 H 2.902692 2.773770 2.189694 3.948740 3.116277 14 O 2.502494 1.528744 2.502494 2.607344 2.607344 15 H 2.956610 2.083204 3.348440 2.974233 3.584391 16 H 3.348440 2.083204 2.956609 3.584391 2.974232 17 H 2.346224 1.084520 2.346224 3.198414 3.198414 6 7 8 9 10 6 C 0.000000 7 H 1.098732 0.000000 8 H 1.106166 1.760815 0.000000 9 H 1.101266 1.770972 1.765758 0.000000 10 C 3.169175 2.948285 3.412032 4.223596 0.000000 11 H 4.223596 3.940440 4.512662 5.246152 1.101266 12 H 3.412031 3.296192 3.287403 4.512662 1.106166 13 H 2.948285 2.361869 3.296193 3.940440 1.098732 14 O 3.809769 4.200520 4.640496 4.119531 3.809769 15 H 4.032292 4.430042 4.962874 4.070872 4.620870 16 H 4.620870 4.839519 5.469294 5.000290 4.032291 17 H 2.946189 2.755583 3.944798 3.371144 2.946189 11 12 13 14 15 11 H 0.000000 12 H 1.765758 0.000000 13 H 1.770972 1.760815 0.000000 14 O 4.119531 4.640496 4.200520 0.000000 15 H 5.000290 5.469294 4.839518 1.036596 0.000000 16 H 4.070872 4.962873 4.430041 1.036596 1.607064 17 H 3.371144 3.944798 2.755583 2.165151 2.397247 16 17 16 H 0.000000 17 H 2.397248 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205749 0.768642 -0.447582 2 6 0 -0.720490 0.000000 0.478310 3 6 0 0.205749 -0.768642 -0.447582 4 1 0 -0.238918 1.245066 -1.342406 5 1 0 -0.238918 -1.245066 -1.342406 6 6 0 1.311471 1.584587 0.145500 7 1 0 1.715068 1.180934 1.084321 8 1 0 2.166806 1.643701 -0.553436 9 1 0 1.002840 2.623076 0.343174 10 6 0 1.311471 -1.584588 0.145500 11 1 0 1.002840 -2.623076 0.343174 12 1 0 2.166806 -1.643702 -0.553436 13 1 0 1.715068 -1.180934 1.084322 14 8 0 -2.146201 0.000000 -0.073420 15 1 0 -2.638730 0.803532 0.358185 16 1 0 -2.638730 -0.803532 0.358184 17 1 0 -0.728226 0.000000 1.562803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2577376 2.9401885 1.9805099 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5484416596 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.215713182954 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0098 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 0.000023767 0.000010183 0.000008505 2 6 -0.000000008 0.000009128 0.000015892 3 6 -0.000023787 0.000010119 0.000008470 4 1 0.000008466 0.000020715 -0.000006770 5 1 -0.000008469 0.000020725 -0.000006764 6 6 0.000011696 -0.000054222 -0.000015236 7 1 0.000047536 0.000028555 0.000033936 8 1 -0.000015222 0.000023215 -0.000048427 9 1 -0.000038149 -0.000034333 0.000026698 10 6 -0.000011664 -0.000054184 -0.000015214 11 1 0.000038155 -0.000034328 0.000026694 12 1 0.000015220 0.000023220 -0.000048428 13 1 -0.000047542 0.000028548 0.000033938 14 8 0.000000037 0.000004632 -0.000007631 15 1 -0.000000103 -0.000000176 0.000000475 16 1 0.000000066 -0.000000155 0.000000459 17 1 0.000000000 -0.000001642 -0.000006597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054222 RMS 0.000024666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056887 RMS 0.000018154 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.56D-07 DEPred=-6.36D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00214 0.00230 0.00810 0.01748 0.02034 Eigenvalues --- 0.02330 0.02712 0.03932 0.04019 0.04801 Eigenvalues --- 0.05381 0.05381 0.05788 0.05789 0.09507 Eigenvalues --- 0.09597 0.11135 0.15023 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16299 0.16651 0.19347 0.24742 0.25145 Eigenvalues --- 0.29543 0.30040 0.32730 0.32867 0.32916 Eigenvalues --- 0.32921 0.33057 0.33393 0.33529 0.33675 Eigenvalues --- 0.34723 0.35467 0.41791 0.41791 0.53998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.08627641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76225 -0.67553 -0.08672 Iteration 1 RMS(Cart)= 0.00316181 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86965 -0.00002 0.00007 -0.00008 -0.00001 2.86964 R2 2.90505 -0.00001 -0.00001 -0.00005 -0.00006 2.90498 R3 2.09190 -0.00001 0.00001 -0.00003 -0.00002 2.09189 R4 2.82837 -0.00003 0.00022 -0.00013 0.00009 2.82846 R5 2.86965 -0.00002 0.00007 -0.00008 -0.00001 2.86964 R6 2.88891 0.00000 0.00002 0.00000 0.00002 2.88893 R7 2.04945 -0.00001 0.00001 -0.00003 -0.00002 2.04943 R8 2.09190 -0.00001 0.00001 -0.00003 -0.00002 2.09189 R9 2.82837 -0.00003 0.00022 -0.00013 0.00009 2.82846 R10 2.07630 0.00006 -0.00054 0.00005 -0.00049 2.07581 R11 2.09035 0.00005 -0.00054 0.00002 -0.00052 2.08983 R12 2.08109 0.00005 -0.00057 0.00002 -0.00055 2.08054 R13 2.08109 0.00005 -0.00057 0.00002 -0.00055 2.08054 R14 2.09035 0.00005 -0.00054 0.00002 -0.00052 2.08983 R15 2.07630 0.00006 -0.00054 0.00005 -0.00049 2.07581 R16 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 R17 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 A1 2.05522 0.00001 -0.00002 0.00000 -0.00002 2.05520 A2 2.07710 -0.00001 0.00001 -0.00014 -0.00013 2.07697 A3 2.01571 0.00000 -0.00006 0.00008 0.00002 2.01573 A4 2.14738 0.00001 0.00000 0.00012 0.00012 2.14749 A5 1.96324 0.00000 0.00003 -0.00004 0.00000 1.96323 A6 1.92707 -0.00001 -0.00009 -0.00010 -0.00019 1.92688 A7 2.23198 0.00001 0.00007 0.00006 0.00013 2.23211 A8 1.92707 -0.00001 -0.00009 -0.00010 -0.00019 1.92688 A9 2.23198 0.00001 0.00007 0.00006 0.00013 2.23211 A10 1.93290 0.00000 0.00003 0.00004 0.00007 1.93297 A11 2.01571 0.00000 -0.00006 0.00008 0.00002 2.01573 A12 2.14738 0.00001 0.00000 0.00012 0.00012 2.14749 A13 2.05522 0.00001 -0.00002 0.00000 -0.00002 2.05520 A14 2.07710 -0.00001 0.00001 -0.00014 -0.00013 2.07697 A15 1.96324 0.00000 0.00003 -0.00004 0.00000 1.96323 A16 1.99290 -0.00002 0.00008 -0.00014 -0.00006 1.99284 A17 1.92837 -0.00001 0.00021 -0.00003 0.00018 1.92855 A18 1.95861 -0.00001 0.00014 -0.00007 0.00008 1.95869 A19 1.84990 0.00001 -0.00018 0.00006 -0.00012 1.84978 A20 1.87131 0.00002 -0.00015 0.00011 -0.00004 1.87127 A21 1.85430 0.00001 -0.00015 0.00009 -0.00006 1.85425 A22 1.95861 -0.00001 0.00014 -0.00007 0.00008 1.95869 A23 1.92837 -0.00001 0.00021 -0.00003 0.00018 1.92855 A24 1.99290 -0.00002 0.00008 -0.00014 -0.00006 1.99284 A25 1.85430 0.00001 -0.00015 0.00009 -0.00006 1.85425 A26 1.87131 0.00002 -0.00015 0.00011 -0.00004 1.87127 A27 1.84990 0.00001 -0.00018 0.00006 -0.00012 1.84978 A28 1.86800 0.00000 0.00000 0.00000 0.00000 1.86800 A29 1.86800 0.00000 0.00000 0.00000 0.00000 1.86800 A30 1.77395 0.00000 -0.00001 -0.00001 -0.00001 1.77394 D1 0.03771 0.00000 0.00002 0.00016 0.00017 0.03788 D2 -2.40950 0.00000 0.00000 0.00016 0.00016 -2.40934 D3 2.51277 -0.00001 0.00008 -0.00014 -0.00006 2.51271 D4 0.06556 0.00000 0.00007 -0.00013 -0.00007 0.06549 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52431 0.00000 -0.00004 0.00027 0.00023 2.52454 D7 -2.52431 0.00000 0.00004 -0.00027 -0.00023 -2.52454 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.54658 0.00002 0.00241 0.00383 0.00624 0.55281 D10 2.62968 0.00001 0.00238 0.00379 0.00617 2.63585 D11 -1.58752 0.00002 0.00243 0.00384 0.00627 -1.58125 D12 -0.68813 0.00002 0.00238 0.00386 0.00625 -0.68189 D13 1.39497 0.00002 0.00236 0.00382 0.00618 1.40115 D14 -2.82223 0.00002 0.00240 0.00388 0.00628 -2.81595 D15 3.05445 0.00001 0.00245 0.00357 0.00601 3.06047 D16 -1.14563 0.00001 0.00242 0.00353 0.00595 -1.13968 D17 0.92035 0.00001 0.00247 0.00358 0.00605 0.92640 D18 -0.03771 0.00000 -0.00001 -0.00016 -0.00017 -0.03788 D19 -2.51277 0.00001 -0.00008 0.00014 0.00006 -2.51271 D20 2.40950 0.00000 0.00000 -0.00016 -0.00016 2.40934 D21 -0.06556 0.00000 -0.00007 0.00013 0.00007 -0.06549 D22 -1.62570 0.00000 -0.00004 -0.00002 -0.00006 -1.62576 D23 2.76677 0.00000 -0.00004 -0.00001 -0.00005 2.76672 D24 -2.76677 0.00000 0.00004 0.00001 0.00005 -2.76672 D25 1.62570 0.00000 0.00004 0.00002 0.00007 1.62576 D26 0.94536 0.00000 0.00000 0.00000 -0.00001 0.94535 D27 -0.94536 0.00000 0.00000 0.00001 0.00001 -0.94535 D28 2.82223 -0.00002 -0.00240 -0.00388 -0.00628 2.81595 D29 -1.39497 -0.00002 -0.00236 -0.00382 -0.00618 -1.40115 D30 0.68813 -0.00002 -0.00238 -0.00386 -0.00625 0.68189 D31 1.58752 -0.00002 -0.00243 -0.00384 -0.00627 1.58125 D32 -2.62968 -0.00001 -0.00238 -0.00379 -0.00617 -2.63585 D33 -0.54658 -0.00002 -0.00241 -0.00383 -0.00624 -0.55281 D34 -0.92035 -0.00001 -0.00247 -0.00358 -0.00605 -0.92640 D35 1.14563 -0.00001 -0.00242 -0.00353 -0.00595 1.13969 D36 -3.05445 -0.00001 -0.00245 -0.00357 -0.00602 -3.06047 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011489 0.001800 NO RMS Displacement 0.003162 0.001200 NO Predicted change in Energy=-8.885315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681141 0.604165 -0.000027 2 6 0 0.087572 -0.327246 0.920591 3 6 0 0.856108 0.604306 -0.000033 4 1 0 -1.157544 0.164521 -0.897331 5 1 0 1.332585 0.164749 -0.897340 6 6 0 -1.497358 1.706261 0.599523 7 1 0 -1.090558 2.108487 1.537268 8 1 0 -1.561984 2.563067 -0.096685 9 1 0 -2.533839 1.394505 0.801162 10 6 0 1.672127 1.706551 0.599512 11 1 0 2.708667 1.394985 0.801144 12 1 0 1.736591 2.563369 -0.096697 13 1 0 1.265260 2.108702 1.537260 14 8 0 0.087701 -1.749682 0.360447 15 1 0 -0.715779 -2.244828 0.789141 16 1 0 0.891273 -2.244681 0.789136 17 1 0 0.087577 -0.341314 2.005011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518547 0.000000 3 C 1.537250 1.518547 0.000000 4 H 1.106978 2.257652 2.247966 0.000000 5 H 2.247966 2.257652 1.106979 2.490129 0.000000 6 C 1.496758 2.598122 2.666941 2.175547 3.553229 7 H 2.189493 2.775080 2.900924 3.116210 3.946777 8 H 2.150005 3.479913 3.113399 2.560787 3.843372 9 H 2.167724 3.138548 3.571844 2.508372 4.398459 10 C 2.666941 2.598121 1.496758 3.553228 2.175548 11 H 3.571844 3.138548 2.167724 4.398459 2.508372 12 H 3.113399 3.479912 2.150005 3.843371 2.560787 13 H 2.900924 2.775080 2.189493 3.946777 3.116210 14 O 2.502330 1.528754 2.502330 2.607070 2.607070 15 H 2.956476 2.083213 3.348311 2.973938 3.584142 16 H 3.348311 2.083212 2.956476 3.584142 2.973938 17 H 2.346281 1.084511 2.346281 3.198403 3.198404 6 7 8 9 10 6 C 0.000000 7 H 1.098471 0.000000 8 H 1.105893 1.760309 0.000000 9 H 1.100973 1.770503 1.765268 0.000000 10 C 3.169485 2.945058 3.417277 4.222344 0.000000 11 H 4.222343 3.935107 4.517628 5.242505 1.100973 12 H 3.417277 3.296896 3.298574 4.517628 1.105893 13 H 2.945058 2.355817 3.296897 3.935107 1.098471 14 O 3.809607 4.202221 4.640068 4.117355 3.809607 15 H 4.032111 4.433001 4.961512 4.068197 4.620763 16 H 4.620763 4.841221 5.469697 4.997520 4.032111 17 H 2.946180 2.758316 3.946340 3.366621 2.946180 11 12 13 14 15 11 H 0.000000 12 H 1.765267 0.000000 13 H 1.770503 1.760309 0.000000 14 O 4.117355 4.640068 4.202221 0.000000 15 H 4.997521 5.469697 4.841221 1.036594 0.000000 16 H 4.068198 4.961512 4.433001 1.036594 1.607052 17 H 3.366622 3.946341 2.758316 2.165200 2.397308 16 17 16 H 0.000000 17 H 2.397308 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205742 0.768625 -0.447627 2 6 0 -0.720349 0.000000 0.478416 3 6 0 0.205742 -0.768625 -0.447627 4 1 0 -0.239089 1.245064 -1.342352 5 1 0 -0.239089 -1.245064 -1.342352 6 6 0 1.311393 1.584742 0.145476 7 1 0 1.719049 1.177908 1.080859 8 1 0 2.164127 1.649287 -0.555722 9 1 0 1.000915 2.621252 0.348928 10 6 0 1.311393 -1.584743 0.145476 11 1 0 1.000914 -2.621253 0.348928 12 1 0 2.164126 -1.649287 -0.555722 13 1 0 1.719048 -1.177909 1.080859 14 8 0 -2.146031 0.000000 -0.073416 15 1 0 -2.638593 0.803527 0.358158 16 1 0 -2.638593 -0.803525 0.358159 17 1 0 -0.728087 0.000001 1.562899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2572162 2.9406008 1.9805840 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5520830620 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.215711979980 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0098 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 0.000006017 0.000030212 0.000016287 2 6 -0.000000068 -0.000007499 0.000006854 3 6 -0.000005922 0.000030308 0.000016283 4 1 0.000002940 0.000020559 -0.000009952 5 1 -0.000002976 0.000020567 -0.000009912 6 6 0.000091938 -0.000159869 -0.000070682 7 1 0.000109033 0.000075140 0.000165113 8 1 -0.000011445 0.000129121 -0.000147962 9 1 -0.000179790 -0.000088800 0.000044447 10 6 -0.000092012 -0.000159896 -0.000070764 11 1 0.000179864 -0.000088786 0.000044468 12 1 0.000011425 0.000129118 -0.000147932 13 1 -0.000109025 0.000075140 0.000165124 14 8 -0.000000104 -0.000002786 0.000004509 15 1 -0.000001151 -0.000002191 0.000000298 16 1 0.000001251 -0.000002250 0.000000350 17 1 0.000000026 0.000001913 -0.000006531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179864 RMS 0.000080817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208855 RMS 0.000056058 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-06 DEPred=-8.89D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8476D-02 Trust test= 1.35D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00093 0.00230 0.00810 0.01748 0.02047 Eigenvalues --- 0.02330 0.02712 0.03936 0.04019 0.04801 Eigenvalues --- 0.05381 0.05382 0.05787 0.05788 0.09507 Eigenvalues --- 0.09597 0.11142 0.15037 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16300 0.16597 0.19369 0.24756 0.25144 Eigenvalues --- 0.29543 0.30124 0.32730 0.32867 0.32920 Eigenvalues --- 0.32921 0.33060 0.33393 0.33537 0.33675 Eigenvalues --- 0.35405 0.36170 0.41791 0.41791 0.68974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.67345987D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.51485 -5.99122 0.45418 1.02219 Iteration 1 RMS(Cart)= 0.01128837 RMS(Int)= 0.00011445 Iteration 2 RMS(Cart)= 0.00011918 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86964 0.00000 -0.00010 0.00023 0.00013 2.86976 R2 2.90498 0.00000 -0.00045 0.00036 -0.00009 2.90489 R3 2.09189 0.00000 -0.00008 0.00008 0.00000 2.09189 R4 2.82846 -0.00004 0.00020 -0.00019 0.00001 2.82847 R5 2.86964 0.00000 -0.00010 0.00023 0.00013 2.86976 R6 2.88893 0.00000 0.00002 0.00016 0.00018 2.88911 R7 2.04943 -0.00001 -0.00009 0.00000 -0.00009 2.04934 R8 2.09189 0.00000 -0.00008 0.00008 0.00000 2.09189 R9 2.82846 -0.00004 0.00020 -0.00019 0.00001 2.82848 R10 2.07581 0.00021 0.00057 0.00006 0.00063 2.07644 R11 2.08983 0.00019 0.00044 0.00003 0.00047 2.09030 R12 2.08054 0.00020 0.00037 0.00005 0.00042 2.08096 R13 2.08054 0.00020 0.00037 0.00005 0.00042 2.08096 R14 2.08983 0.00019 0.00044 0.00003 0.00047 2.09030 R15 2.07581 0.00021 0.00057 0.00006 0.00063 2.07644 R16 1.95888 0.00000 0.00000 0.00001 0.00001 1.95889 R17 1.95888 0.00000 0.00000 0.00001 0.00001 1.95889 A1 2.05520 0.00001 0.00019 -0.00007 0.00012 2.05532 A2 2.07697 -0.00001 -0.00059 0.00017 -0.00041 2.07656 A3 2.01573 0.00000 -0.00002 0.00003 0.00001 2.01574 A4 2.14749 0.00001 0.00053 0.00013 0.00066 2.14816 A5 1.96323 -0.00001 -0.00011 -0.00016 -0.00026 1.96297 A6 1.92688 0.00000 -0.00057 0.00027 -0.00030 1.92658 A7 2.23211 0.00000 0.00042 -0.00018 0.00024 2.23236 A8 1.92688 0.00000 -0.00057 0.00027 -0.00031 1.92658 A9 2.23211 0.00000 0.00042 -0.00018 0.00024 2.23236 A10 1.93297 0.00000 0.00019 -0.00011 0.00008 1.93305 A11 2.01573 0.00000 -0.00002 0.00003 0.00001 2.01574 A12 2.14749 0.00001 0.00053 0.00013 0.00066 2.14816 A13 2.05520 0.00001 0.00019 -0.00007 0.00012 2.05532 A14 2.07697 -0.00001 -0.00059 0.00017 -0.00041 2.07656 A15 1.96323 -0.00001 -0.00011 -0.00016 -0.00026 1.96297 A16 1.99284 -0.00002 -0.00067 0.00022 -0.00045 1.99238 A17 1.92855 -0.00003 -0.00006 0.00005 -0.00001 1.92854 A18 1.95869 -0.00003 -0.00028 0.00004 -0.00024 1.95845 A19 1.84978 0.00003 0.00021 -0.00016 0.00006 1.84983 A20 1.87127 0.00003 0.00051 -0.00007 0.00044 1.87171 A21 1.85425 0.00003 0.00040 -0.00012 0.00028 1.85453 A22 1.95869 -0.00003 -0.00028 0.00004 -0.00024 1.95845 A23 1.92855 -0.00003 -0.00006 0.00005 -0.00001 1.92854 A24 1.99284 -0.00002 -0.00067 0.00022 -0.00045 1.99238 A25 1.85425 0.00003 0.00040 -0.00012 0.00028 1.85453 A26 1.87127 0.00003 0.00051 -0.00007 0.00044 1.87171 A27 1.84978 0.00003 0.00021 -0.00016 0.00006 1.84983 A28 1.86800 0.00000 -0.00002 0.00013 0.00011 1.86811 A29 1.86800 0.00000 -0.00002 0.00013 0.00011 1.86811 A30 1.77394 0.00000 -0.00006 0.00002 -0.00004 1.77390 D1 0.03788 0.00000 0.00035 -0.00014 0.00021 0.03809 D2 -2.40934 0.00000 0.00028 -0.00010 0.00018 -2.40915 D3 2.51271 -0.00001 -0.00048 -0.00028 -0.00075 2.51196 D4 0.06549 -0.00001 -0.00054 -0.00024 -0.00078 0.06472 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52454 0.00000 0.00067 -0.00005 0.00062 2.52517 D7 -2.52454 0.00000 -0.00067 0.00005 -0.00062 -2.52516 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.55281 0.00001 0.02139 0.00117 0.02256 0.57537 D10 2.63585 0.00001 0.02116 0.00116 0.02232 2.65817 D11 -1.58125 0.00001 0.02144 0.00106 0.02251 -1.55874 D12 -0.68189 0.00001 0.02140 0.00107 0.02247 -0.65942 D13 1.40115 0.00001 0.02117 0.00106 0.02223 1.42338 D14 -2.81595 0.00001 0.02146 0.00096 0.02242 -2.79353 D15 3.06047 0.00001 0.02072 0.00107 0.02179 3.08226 D16 -1.13968 0.00001 0.02050 0.00105 0.02155 -1.11814 D17 0.92640 0.00001 0.02078 0.00096 0.02174 0.94814 D18 -0.03788 0.00000 -0.00034 0.00014 -0.00021 -0.03809 D19 -2.51271 0.00001 0.00048 0.00028 0.00075 -2.51196 D20 2.40934 0.00000 -0.00028 0.00010 -0.00018 2.40915 D21 -0.06549 0.00001 0.00054 0.00024 0.00078 -0.06472 D22 -1.62576 0.00000 -0.00025 0.00016 -0.00010 -1.62586 D23 2.76672 0.00000 -0.00016 0.00002 -0.00014 2.76658 D24 -2.76672 0.00000 0.00017 -0.00003 0.00015 -2.76657 D25 1.62576 0.00000 0.00026 -0.00016 0.00010 1.62586 D26 0.94535 0.00000 -0.00004 0.00007 0.00003 0.94538 D27 -0.94535 0.00000 0.00005 -0.00007 -0.00002 -0.94537 D28 2.81595 -0.00001 -0.02146 -0.00096 -0.02242 2.79353 D29 -1.40115 -0.00001 -0.02117 -0.00106 -0.02223 -1.42338 D30 0.68189 -0.00001 -0.02140 -0.00107 -0.02247 0.65942 D31 1.58125 -0.00001 -0.02144 -0.00106 -0.02251 1.55874 D32 -2.63585 -0.00001 -0.02116 -0.00116 -0.02232 -2.65817 D33 -0.55281 -0.00001 -0.02139 -0.00117 -0.02256 -0.57537 D34 -0.92640 -0.00001 -0.02078 -0.00096 -0.02174 -0.94814 D35 1.13969 -0.00001 -0.02050 -0.00105 -0.02155 1.11814 D36 -3.06047 -0.00001 -0.02072 -0.00107 -0.02179 -3.08226 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.040740 0.001800 NO RMS Displacement 0.011290 0.001200 NO Predicted change in Energy=-4.152251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681118 0.605425 -0.000239 2 6 0 0.087572 -0.327089 0.919392 3 6 0 0.856085 0.605566 -0.000245 4 1 0 -1.157534 0.166935 -0.898102 5 1 0 1.332575 0.167163 -0.898111 6 6 0 -1.498170 1.705905 0.601154 7 1 0 -1.079668 2.121552 1.528226 8 1 0 -1.582142 2.555036 -0.102742 9 1 0 -2.528356 1.386131 0.822721 10 6 0 1.672940 1.706196 0.601142 11 1 0 2.703186 1.386610 0.822702 12 1 0 1.756750 2.555342 -0.102754 13 1 0 1.254368 2.121765 1.528218 14 8 0 0.087701 -1.748771 0.357076 15 1 0 -0.715771 -2.244650 0.784951 16 1 0 0.891264 -2.244503 0.784949 17 1 0 0.087577 -0.342698 2.003743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518614 0.000000 3 C 1.537203 1.518614 0.000000 4 H 1.106980 2.257794 2.247934 0.000000 5 H 2.247935 2.257794 1.106980 2.490109 0.000000 6 C 1.496764 2.597869 2.667386 2.175369 3.553680 7 H 2.189449 2.780103 2.895095 3.116675 3.940262 8 H 2.150194 3.484157 3.123442 2.552630 3.850990 9 H 2.167730 3.128506 3.569453 2.515318 4.399311 10 C 2.667385 2.597868 1.496765 3.553680 2.175369 11 H 3.569453 3.128506 2.167730 4.399311 2.515318 12 H 3.123442 3.484156 2.150194 3.850990 2.552629 13 H 2.895095 2.780102 2.189449 3.940262 3.116674 14 O 2.502198 1.528849 2.502198 2.606916 2.606916 15 H 2.956459 2.083380 3.348282 2.973813 3.584028 16 H 3.348283 2.083380 2.956461 3.584029 2.973816 17 H 2.346438 1.084463 2.346439 3.198552 3.198552 6 7 8 9 10 6 C 0.000000 7 H 1.098804 0.000000 8 H 1.106139 1.760808 0.000000 9 H 1.101195 1.771236 1.765827 0.000000 10 C 3.171110 2.934085 3.436792 4.219292 0.000000 11 H 4.219292 3.917638 4.537147 5.231542 1.101195 12 H 3.436792 3.300536 3.338892 4.537146 1.106139 13 H 2.934085 2.334036 3.300537 3.917638 1.098804 14 O 3.809114 4.208770 4.639242 4.109524 3.809113 15 H 4.031478 4.443939 4.957377 4.058258 4.620487 16 H 4.620487 4.847625 5.471865 4.987658 4.031479 17 H 2.945951 2.767870 3.952481 3.350637 2.945951 11 12 13 14 15 11 H 0.000000 12 H 1.765827 0.000000 13 H 1.771237 1.760808 0.000000 14 O 4.109523 4.639241 4.208769 0.000000 15 H 4.987658 5.471864 4.847625 1.036600 0.000000 16 H 4.058260 4.957378 4.443939 1.036599 1.607034 17 H 3.350638 3.952481 2.767870 2.165307 2.397549 16 17 16 H 0.000000 17 H 2.397548 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206038 0.768602 -0.447822 2 6 0 -0.719851 0.000000 0.478553 3 6 0 0.206037 -0.768602 -0.447822 4 1 0 -0.238911 1.245055 -1.342483 5 1 0 -0.238912 -1.245055 -1.342483 6 6 0 1.310927 1.585555 0.145567 7 1 0 1.733250 1.167017 1.069602 8 1 0 2.154937 1.669445 -0.564470 9 1 0 0.992863 2.615771 0.369445 10 6 0 1.310925 -1.585556 0.145568 11 1 0 0.992860 -2.615772 0.369444 12 1 0 2.154935 -1.669447 -0.564470 13 1 0 1.733248 -1.167019 1.069602 14 8 0 -2.145575 0.000000 -0.073435 15 1 0 -2.638263 0.803519 0.358023 16 1 0 -2.638264 -0.803515 0.358026 17 1 0 -0.727593 0.000001 1.562988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2538365 2.9419039 1.9805654 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5482177880 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000322 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.215708569668 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0098 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 -0.000002045 0.000040576 0.000063570 2 6 -0.000000070 -0.000031706 -0.000093140 3 6 0.000002201 0.000040832 0.000063657 4 1 0.000009190 -0.000003740 -0.000007171 5 1 -0.000009234 -0.000003769 -0.000007176 6 6 0.000058986 -0.000091703 -0.000047912 7 1 0.000022449 0.000026711 0.000044607 8 1 -0.000006343 0.000043842 -0.000033640 9 1 -0.000055147 -0.000016529 0.000015252 10 6 -0.000059126 -0.000091794 -0.000048057 11 1 0.000055222 -0.000016527 0.000015293 12 1 0.000006342 0.000043850 -0.000033606 13 1 -0.000022419 0.000026740 0.000044633 14 8 -0.000000261 -0.000000175 0.000025782 15 1 0.000007315 0.000010401 0.000000583 16 1 -0.000007080 0.000010266 0.000000709 17 1 0.000000021 0.000012725 -0.000003385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093140 RMS 0.000037226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059537 RMS 0.000018931 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.41D-06 DEPred=-4.15D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 5.0454D-01 2.8242D-01 Trust test= 8.21D-01 RLast= 9.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00053 0.00230 0.00810 0.01748 0.02050 Eigenvalues --- 0.02331 0.02711 0.03945 0.04017 0.04801 Eigenvalues --- 0.05384 0.05385 0.05789 0.05790 0.09507 Eigenvalues --- 0.09599 0.11132 0.15036 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16304 0.16407 0.19451 0.24767 0.25143 Eigenvalues --- 0.29557 0.30136 0.32730 0.32867 0.32921 Eigenvalues --- 0.32921 0.33059 0.33393 0.33541 0.33675 Eigenvalues --- 0.35408 0.36172 0.41791 0.41792 0.50802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.57433262D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14417 0.06580 -0.45278 0.20350 0.03932 Iteration 1 RMS(Cart)= 0.00198053 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86976 -0.00003 0.00000 -0.00007 -0.00008 2.86969 R2 2.90489 -0.00002 -0.00003 -0.00003 -0.00005 2.90484 R3 2.09189 0.00000 -0.00001 0.00002 0.00002 2.09191 R4 2.82847 -0.00005 -0.00005 -0.00008 -0.00012 2.82835 R5 2.86976 -0.00003 0.00000 -0.00007 -0.00008 2.86969 R6 2.88911 -0.00003 0.00002 -0.00010 -0.00008 2.88903 R7 2.04934 0.00000 -0.00002 0.00000 -0.00002 2.04932 R8 2.09189 0.00000 -0.00001 0.00002 0.00002 2.09191 R9 2.82848 -0.00005 -0.00005 -0.00008 -0.00012 2.82835 R10 2.07644 0.00006 0.00018 0.00001 0.00020 2.07664 R11 2.09030 0.00006 0.00015 0.00002 0.00018 2.09048 R12 2.08096 0.00006 0.00015 0.00002 0.00017 2.08113 R13 2.08096 0.00006 0.00015 0.00003 0.00017 2.08113 R14 2.09030 0.00006 0.00015 0.00002 0.00018 2.09048 R15 2.07644 0.00006 0.00018 0.00001 0.00020 2.07664 R16 1.95889 -0.00001 0.00000 -0.00003 -0.00003 1.95886 R17 1.95889 -0.00001 0.00000 -0.00003 -0.00003 1.95886 A1 2.05532 -0.00001 0.00002 -0.00005 -0.00003 2.05529 A2 2.07656 0.00001 -0.00009 0.00007 -0.00002 2.07654 A3 2.01574 0.00000 0.00002 -0.00013 -0.00011 2.01563 A4 2.14816 0.00000 0.00012 0.00004 0.00017 2.14832 A5 1.96297 0.00000 -0.00005 0.00004 -0.00001 1.96296 A6 1.92658 0.00002 -0.00005 0.00016 0.00011 1.92669 A7 2.23236 -0.00001 0.00004 -0.00012 -0.00008 2.23227 A8 1.92658 0.00002 -0.00005 0.00016 0.00011 1.92669 A9 2.23236 -0.00001 0.00004 -0.00012 -0.00009 2.23227 A10 1.93305 -0.00001 0.00002 -0.00004 -0.00002 1.93303 A11 2.01574 0.00000 0.00002 -0.00013 -0.00011 2.01563 A12 2.14816 0.00000 0.00012 0.00004 0.00017 2.14832 A13 2.05532 -0.00001 0.00002 -0.00005 -0.00003 2.05529 A14 2.07656 0.00001 -0.00009 0.00007 -0.00002 2.07654 A15 1.96297 0.00000 -0.00005 0.00004 -0.00001 1.96296 A16 1.99238 0.00000 -0.00011 0.00007 -0.00004 1.99235 A17 1.92854 0.00000 -0.00004 0.00009 0.00005 1.92859 A18 1.95845 0.00000 -0.00007 0.00008 0.00001 1.95846 A19 1.84983 0.00000 0.00005 -0.00011 -0.00007 1.84977 A20 1.87171 0.00000 0.00011 -0.00007 0.00004 1.87175 A21 1.85453 0.00000 0.00008 -0.00007 0.00001 1.85453 A22 1.95845 0.00000 -0.00007 0.00008 0.00001 1.95846 A23 1.92854 0.00000 -0.00004 0.00009 0.00005 1.92859 A24 1.99238 0.00000 -0.00011 0.00007 -0.00004 1.99235 A25 1.85453 0.00000 0.00008 -0.00007 0.00001 1.85453 A26 1.87171 0.00000 0.00011 -0.00007 0.00004 1.87175 A27 1.84983 0.00000 0.00005 -0.00011 -0.00007 1.84977 A28 1.86811 -0.00001 0.00001 -0.00010 -0.00009 1.86802 A29 1.86811 -0.00001 0.00001 -0.00010 -0.00009 1.86802 A30 1.77390 0.00000 -0.00001 -0.00002 -0.00003 1.77387 D1 0.03809 -0.00001 0.00006 -0.00025 -0.00020 0.03789 D2 -2.40915 -0.00001 0.00005 -0.00026 -0.00021 -2.40936 D3 2.51196 -0.00001 -0.00015 -0.00014 -0.00028 2.51168 D4 0.06472 0.00000 -0.00015 -0.00014 -0.00029 0.06443 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52517 0.00000 0.00014 -0.00007 0.00008 2.52524 D7 -2.52516 0.00000 -0.00014 0.00007 -0.00008 -2.52524 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.57537 0.00000 0.00377 0.00025 0.00402 0.57939 D10 2.65817 0.00000 0.00373 0.00022 0.00394 2.66211 D11 -1.55874 0.00000 0.00376 0.00023 0.00399 -1.55475 D12 -0.65942 0.00000 0.00376 0.00021 0.00397 -0.65544 D13 1.42338 0.00000 0.00372 0.00017 0.00390 1.42728 D14 -2.79353 0.00000 0.00375 0.00019 0.00395 -2.78958 D15 3.08226 0.00000 0.00360 0.00033 0.00393 3.08619 D16 -1.11814 0.00000 0.00356 0.00029 0.00386 -1.11428 D17 0.94814 0.00000 0.00359 0.00031 0.00391 0.95205 D18 -0.03809 0.00001 -0.00006 0.00025 0.00020 -0.03789 D19 -2.51196 0.00001 0.00015 0.00014 0.00028 -2.51168 D20 2.40915 0.00001 -0.00005 0.00026 0.00020 2.40936 D21 -0.06472 0.00000 0.00015 0.00014 0.00029 -0.06443 D22 -1.62586 0.00000 -0.00001 -0.00001 -0.00002 -1.62588 D23 2.76658 0.00001 -0.00002 0.00010 0.00008 2.76666 D24 -2.76657 -0.00001 0.00002 -0.00010 -0.00009 -2.76666 D25 1.62586 0.00000 0.00002 0.00001 0.00002 1.62588 D26 0.94538 0.00000 0.00000 -0.00006 -0.00005 0.94532 D27 -0.94537 0.00000 0.00000 0.00006 0.00005 -0.94532 D28 2.79353 0.00000 -0.00375 -0.00019 -0.00395 2.78958 D29 -1.42338 0.00000 -0.00372 -0.00017 -0.00390 -1.42728 D30 0.65942 0.00000 -0.00376 -0.00021 -0.00397 0.65544 D31 1.55874 0.00000 -0.00376 -0.00023 -0.00399 1.55475 D32 -2.65817 0.00000 -0.00373 -0.00022 -0.00394 -2.66211 D33 -0.57537 0.00000 -0.00377 -0.00025 -0.00402 -0.57939 D34 -0.94814 0.00000 -0.00359 -0.00031 -0.00391 -0.95205 D35 1.11814 0.00000 -0.00356 -0.00029 -0.00386 1.11428 D36 -3.08226 0.00000 -0.00360 -0.00033 -0.00393 -3.08619 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007138 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-1.168162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681104 0.605677 -0.000291 2 6 0 0.087572 -0.327080 0.919039 3 6 0 0.856071 0.605818 -0.000297 4 1 0 -1.157417 0.167440 -0.898344 5 1 0 1.332458 0.167668 -0.898353 6 6 0 -1.498328 1.705758 0.601435 7 1 0 -1.077848 2.123801 1.526657 8 1 0 -1.585752 2.553615 -0.103722 9 1 0 -2.527417 1.384578 0.826498 10 6 0 1.673098 1.706049 0.601423 11 1 0 2.702247 1.385058 0.826479 12 1 0 1.760360 2.553922 -0.103734 13 1 0 1.252547 2.124014 1.526648 14 8 0 0.087701 -1.748631 0.356507 15 1 0 -0.715751 -2.244513 0.784382 16 1 0 0.891243 -2.244367 0.784379 17 1 0 0.087577 -0.342890 2.003375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518574 0.000000 3 C 1.537175 1.518574 0.000000 4 H 1.106989 2.257748 2.247843 0.000000 5 H 2.247843 2.257748 1.106989 2.489875 0.000000 6 C 1.496699 2.597765 2.667423 2.175311 3.553651 7 H 2.189446 2.781047 2.894115 3.116778 3.939124 8 H 2.150243 3.484889 3.125237 2.551220 3.852289 9 H 2.167750 3.126741 3.569041 2.516626 4.399388 10 C 2.667423 2.597765 1.496699 3.553651 2.175311 11 H 3.569041 3.126741 2.167750 4.399388 2.516625 12 H 3.125237 3.484889 2.150243 3.852288 2.551220 13 H 2.894115 2.781046 2.189446 3.939124 3.116778 14 O 2.502226 1.528807 2.502226 2.606971 2.606971 15 H 2.956433 2.083269 3.348243 2.973912 3.584044 16 H 3.348244 2.083269 2.956435 3.584045 2.973915 17 H 2.346344 1.084451 2.346344 3.198503 3.198503 6 7 8 9 10 6 C 0.000000 7 H 1.098908 0.000000 8 H 1.106232 1.760920 0.000000 9 H 1.101288 1.771418 1.765981 0.000000 10 C 3.171426 2.932281 3.440305 4.218806 0.000000 11 H 4.218806 3.914730 4.540676 5.229664 1.101288 12 H 3.440304 3.301303 3.346112 4.540675 1.106232 13 H 2.932281 2.330395 3.301304 3.914729 1.098908 14 O 3.808974 4.209927 4.639135 4.108130 3.808974 15 H 4.031196 4.445701 4.956578 4.056379 4.620282 16 H 4.620282 4.848627 5.472189 4.985805 4.031198 17 H 2.945759 2.769484 3.953433 3.347743 2.945759 11 12 13 14 15 11 H 0.000000 12 H 1.765981 0.000000 13 H 1.771419 1.760921 0.000000 14 O 4.108130 4.639135 4.209927 0.000000 15 H 4.985806 5.472189 4.848627 1.036586 0.000000 16 H 4.056381 4.956580 4.445701 1.036585 1.606994 17 H 3.347743 3.953432 2.769484 2.165244 2.397384 16 17 16 H 0.000000 17 H 2.397382 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206140 0.768588 -0.447855 2 6 0 -0.719772 0.000000 0.478442 3 6 0 0.206140 -0.768588 -0.447855 4 1 0 -0.238770 1.244938 -1.342600 5 1 0 -0.238770 -1.244938 -1.342600 6 6 0 1.310774 1.585713 0.145608 7 1 0 1.735699 1.165198 1.067674 8 1 0 2.153331 1.673056 -0.565882 9 1 0 0.991384 2.614832 0.373068 10 6 0 1.310774 -1.585713 0.145608 11 1 0 0.991384 -2.614832 0.373067 12 1 0 2.153331 -1.673056 -0.565882 13 1 0 1.735698 -1.165198 1.067674 14 8 0 -2.145499 0.000000 -0.073423 15 1 0 -2.638087 0.803498 0.358152 16 1 0 -2.638088 -0.803496 0.358155 17 1 0 -0.727458 0.000000 1.562866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2532230 2.9422391 1.9805911 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5484920124 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.215708431050 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0098 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 -0.000021161 0.000033998 0.000030895 2 6 -0.000000020 -0.000042127 -0.000057175 3 6 0.000021220 0.000034140 0.000030958 4 1 0.000002597 -0.000006771 -0.000007348 5 1 -0.000002615 -0.000006799 -0.000007354 6 6 0.000014302 -0.000029595 -0.000017902 7 1 0.000000215 0.000006899 0.000006337 8 1 -0.000002801 0.000008860 -0.000000989 9 1 -0.000008527 0.000002019 0.000003072 10 6 -0.000014371 -0.000029664 -0.000017973 11 1 0.000008556 0.000002022 0.000003093 12 1 0.000002803 0.000008867 -0.000000977 13 1 -0.000000201 0.000006915 0.000006352 14 8 -0.000000137 -0.000001968 0.000021382 15 1 -0.000002638 -0.000000180 -0.000001013 16 1 0.000002771 -0.000000255 -0.000000947 17 1 0.000000010 0.000013641 0.000009589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057175 RMS 0.000016850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017115 RMS 0.000006202 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.39D-07 DEPred=-1.17D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.67D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00051 0.00230 0.00810 0.01748 0.02044 Eigenvalues --- 0.02330 0.02711 0.03780 0.04017 0.04826 Eigenvalues --- 0.05382 0.05385 0.05787 0.05789 0.09507 Eigenvalues --- 0.09568 0.11115 0.15037 0.15933 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16203 0.16304 0.18706 0.24707 0.25143 Eigenvalues --- 0.29390 0.29737 0.31260 0.32730 0.32867 Eigenvalues --- 0.32921 0.33012 0.33154 0.33393 0.33550 Eigenvalues --- 0.33675 0.35464 0.36888 0.41791 0.41854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.49029405D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37140 -0.41253 -0.03893 0.17115 -0.09110 Iteration 1 RMS(Cart)= 0.00021262 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86969 0.00000 -0.00002 0.00003 0.00000 2.86969 R2 2.90484 0.00001 -0.00001 0.00007 0.00006 2.90490 R3 2.09191 0.00001 0.00001 0.00002 0.00003 2.09194 R4 2.82835 -0.00001 -0.00003 -0.00004 -0.00007 2.82828 R5 2.86969 0.00000 -0.00002 0.00003 0.00000 2.86969 R6 2.88903 0.00000 -0.00004 0.00001 -0.00003 2.88900 R7 2.04932 0.00001 0.00000 0.00004 0.00003 2.04935 R8 2.09191 0.00001 0.00001 0.00002 0.00003 2.09194 R9 2.82835 -0.00001 -0.00003 -0.00004 -0.00007 2.82828 R10 2.07664 0.00001 0.00004 0.00000 0.00004 2.07668 R11 2.09048 0.00001 0.00004 0.00000 0.00004 2.09052 R12 2.08113 0.00001 0.00005 0.00000 0.00004 2.08117 R13 2.08113 0.00001 0.00005 0.00000 0.00004 2.08117 R14 2.09048 0.00001 0.00004 0.00000 0.00004 2.09052 R15 2.07664 0.00001 0.00004 0.00000 0.00004 2.07668 R16 1.95886 0.00000 -0.00001 0.00001 0.00000 1.95887 R17 1.95886 0.00000 -0.00001 0.00001 0.00000 1.95887 A1 2.05529 -0.00001 -0.00001 -0.00004 -0.00006 2.05524 A2 2.07654 0.00001 0.00002 0.00002 0.00004 2.07658 A3 2.01563 0.00000 -0.00005 -0.00002 -0.00008 2.01556 A4 2.14832 0.00000 0.00002 0.00005 0.00007 2.14840 A5 1.96296 0.00000 0.00001 0.00000 0.00001 1.96297 A6 1.92669 0.00002 0.00006 0.00011 0.00017 1.92685 A7 2.23227 -0.00001 -0.00004 -0.00011 -0.00015 2.23212 A8 1.92669 0.00002 0.00006 0.00011 0.00017 1.92685 A9 2.23227 -0.00001 -0.00004 -0.00011 -0.00015 2.23212 A10 1.93303 -0.00001 -0.00001 0.00001 -0.00001 1.93302 A11 2.01563 0.00000 -0.00005 -0.00002 -0.00008 2.01556 A12 2.14832 0.00000 0.00002 0.00005 0.00007 2.14840 A13 2.05529 -0.00001 -0.00001 -0.00004 -0.00006 2.05524 A14 2.07654 0.00001 0.00002 0.00002 0.00004 2.07658 A15 1.96296 0.00000 0.00001 0.00000 0.00001 1.96297 A16 1.99235 0.00000 0.00002 0.00001 0.00003 1.99237 A17 1.92859 0.00001 0.00002 0.00002 0.00005 1.92864 A18 1.95846 0.00000 0.00002 0.00002 0.00004 1.95850 A19 1.84977 -0.00001 -0.00003 -0.00003 -0.00006 1.84970 A20 1.87175 0.00000 -0.00001 -0.00002 -0.00003 1.87172 A21 1.85453 0.00000 -0.00002 -0.00002 -0.00004 1.85450 A22 1.95846 0.00000 0.00002 0.00002 0.00004 1.95850 A23 1.92859 0.00001 0.00002 0.00002 0.00005 1.92864 A24 1.99235 0.00000 0.00002 0.00001 0.00003 1.99237 A25 1.85453 0.00000 -0.00002 -0.00002 -0.00004 1.85450 A26 1.87175 0.00000 -0.00001 -0.00002 -0.00003 1.87172 A27 1.84977 -0.00001 -0.00003 -0.00003 -0.00006 1.84970 A28 1.86802 0.00000 -0.00004 0.00005 0.00001 1.86804 A29 1.86802 0.00000 -0.00004 0.00005 0.00001 1.86804 A30 1.77387 0.00000 -0.00001 0.00005 0.00004 1.77390 D1 0.03789 -0.00001 -0.00010 -0.00009 -0.00019 0.03770 D2 -2.40936 -0.00001 -0.00010 -0.00012 -0.00022 -2.40958 D3 2.51168 -0.00001 -0.00006 -0.00013 -0.00019 2.51149 D4 0.06443 0.00000 -0.00006 -0.00015 -0.00022 0.06421 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52524 0.00000 -0.00003 0.00005 0.00002 2.52526 D7 -2.52524 0.00000 0.00003 -0.00005 -0.00002 -2.52526 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.57939 0.00000 0.00033 0.00011 0.00044 0.57983 D10 2.66211 0.00000 0.00031 0.00010 0.00041 2.66252 D11 -1.55475 0.00000 0.00032 0.00010 0.00042 -1.55433 D12 -0.65544 0.00000 0.00031 0.00009 0.00040 -0.65504 D13 1.42728 0.00000 0.00029 0.00008 0.00038 1.42765 D14 -2.78958 0.00000 0.00030 0.00009 0.00039 -2.78919 D15 3.08619 0.00000 0.00036 0.00006 0.00041 3.08660 D16 -1.11428 0.00000 0.00034 0.00005 0.00039 -1.11389 D17 0.95205 0.00000 0.00035 0.00005 0.00040 0.95245 D18 -0.03789 0.00001 0.00010 0.00009 0.00019 -0.03770 D19 -2.51168 0.00001 0.00006 0.00013 0.00019 -2.51149 D20 2.40936 0.00001 0.00010 0.00012 0.00022 2.40958 D21 -0.06443 0.00000 0.00006 0.00015 0.00022 -0.06421 D22 -1.62588 0.00001 0.00000 0.00008 0.00008 -1.62580 D23 2.76666 0.00000 0.00004 -0.00001 0.00003 2.76669 D24 -2.76666 0.00000 -0.00004 0.00001 -0.00003 -2.76669 D25 1.62588 -0.00001 0.00000 -0.00008 -0.00008 1.62580 D26 0.94532 0.00000 -0.00002 0.00005 0.00002 0.94535 D27 -0.94532 0.00000 0.00002 -0.00005 -0.00003 -0.94535 D28 2.78958 0.00000 -0.00030 -0.00009 -0.00039 2.78919 D29 -1.42728 0.00000 -0.00029 -0.00008 -0.00038 -1.42765 D30 0.65544 0.00000 -0.00031 -0.00009 -0.00040 0.65504 D31 1.55475 0.00000 -0.00032 -0.00010 -0.00042 1.55433 D32 -2.66211 0.00000 -0.00031 -0.00010 -0.00041 -2.66252 D33 -0.57939 0.00000 -0.00033 -0.00011 -0.00044 -0.57983 D34 -0.95205 0.00000 -0.00035 -0.00005 -0.00040 -0.95245 D35 1.11428 0.00000 -0.00034 -0.00005 -0.00039 1.11389 D36 -3.08619 0.00000 -0.00036 -0.00006 -0.00041 -3.08660 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.202315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,4) 1.107 -DE/DX = 0.0 ! ! R4 R(1,6) 1.4967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5186 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5288 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0845 -DE/DX = 0.0 ! ! R8 R(3,5) 1.107 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4967 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1062 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1013 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1013 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1062 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0366 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0366 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.7596 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.9771 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.4873 -DE/DX = 0.0 ! ! A4 A(3,1,6) 123.0897 -DE/DX = 0.0 ! ! A5 A(4,1,6) 112.4694 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.3911 -DE/DX = 0.0 ! ! A7 A(1,2,17) 127.8999 -DE/DX = 0.0 ! ! A8 A(3,2,14) 110.3911 -DE/DX = 0.0 ! ! A9 A(3,2,17) 127.8999 -DE/DX = 0.0 ! ! A10 A(14,2,17) 110.7542 -DE/DX = 0.0 ! ! A11 A(1,3,5) 115.4873 -DE/DX = 0.0 ! ! A12 A(1,3,10) 123.0897 -DE/DX = 0.0 ! ! A13 A(2,3,5) 117.7596 -DE/DX = 0.0 ! ! A14 A(2,3,10) 118.9771 -DE/DX = 0.0 ! ! A15 A(5,3,10) 112.4694 -DE/DX = 0.0 ! ! A16 A(1,6,7) 114.153 -DE/DX = 0.0 ! ! A17 A(1,6,8) 110.5003 -DE/DX = 0.0 ! ! A18 A(1,6,9) 112.2115 -DE/DX = 0.0 ! ! A19 A(7,6,8) 105.9837 -DE/DX = 0.0 ! ! A20 A(7,6,9) 107.2434 -DE/DX = 0.0 ! ! A21 A(8,6,9) 106.257 -DE/DX = 0.0 ! ! A22 A(3,10,11) 112.2114 -DE/DX = 0.0 ! ! A23 A(3,10,12) 110.5003 -DE/DX = 0.0 ! ! A24 A(3,10,13) 114.153 -DE/DX = 0.0 ! ! A25 A(11,10,12) 106.257 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.2434 -DE/DX = 0.0 ! ! A27 A(12,10,13) 105.9838 -DE/DX = 0.0 ! ! A28 A(2,14,15) 107.0299 -DE/DX = 0.0 ! ! A29 A(2,14,16) 107.0299 -DE/DX = 0.0 ! ! A30 A(15,14,16) 101.6351 -DE/DX = 0.0 ! ! D1 D(4,1,2,14) 2.1708 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -138.0461 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) 143.9084 -DE/DX = 0.0 ! ! D4 D(6,1,2,17) 3.6915 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,3,10) 144.6856 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -144.6856 -DE/DX = 0.0 ! ! D8 D(6,1,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 33.1967 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 152.5276 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) -89.0807 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -37.554 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 81.7769 -DE/DX = 0.0 ! ! D14 D(3,1,6,9) -159.8313 -DE/DX = 0.0 ! ! D15 D(4,1,6,7) 176.8256 -DE/DX = 0.0 ! ! D16 D(4,1,6,8) -63.8435 -DE/DX = 0.0 ! ! D17 D(4,1,6,9) 54.5483 -DE/DX = 0.0 ! ! D18 D(14,2,3,5) -2.1708 -DE/DX = 0.0 ! ! D19 D(14,2,3,10) -143.9084 -DE/DX = 0.0 ! ! D20 D(17,2,3,5) 138.0461 -DE/DX = 0.0 ! ! D21 D(17,2,3,10) -3.6915 -DE/DX = 0.0 ! ! D22 D(1,2,14,15) -93.156 -DE/DX = 0.0 ! ! D23 D(1,2,14,16) 158.5182 -DE/DX = 0.0 ! ! D24 D(3,2,14,15) -158.5179 -DE/DX = 0.0 ! ! D25 D(3,2,14,16) 93.1562 -DE/DX = 0.0 ! ! D26 D(17,2,14,15) 54.163 -DE/DX = 0.0 ! ! D27 D(17,2,14,16) -54.1628 -DE/DX = 0.0 ! ! D28 D(1,3,10,11) 159.8314 -DE/DX = 0.0 ! ! D29 D(1,3,10,12) -81.7768 -DE/DX = 0.0 ! ! D30 D(1,3,10,13) 37.554 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 89.0807 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -152.5275 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -33.1966 -DE/DX = 0.0 ! ! D34 D(5,3,10,11) -54.5483 -DE/DX = 0.0 ! ! D35 D(5,3,10,12) 63.8435 -DE/DX = 0.0 ! ! D36 D(5,3,10,13) -176.8256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681104 0.605677 -0.000291 2 6 0 0.087572 -0.327080 0.919039 3 6 0 0.856071 0.605818 -0.000297 4 1 0 -1.157417 0.167440 -0.898344 5 1 0 1.332458 0.167668 -0.898353 6 6 0 -1.498328 1.705758 0.601435 7 1 0 -1.077848 2.123801 1.526657 8 1 0 -1.585752 2.553615 -0.103722 9 1 0 -2.527417 1.384578 0.826498 10 6 0 1.673098 1.706049 0.601423 11 1 0 2.702247 1.385058 0.826479 12 1 0 1.760360 2.553922 -0.103734 13 1 0 1.252547 2.124014 1.526648 14 8 0 0.087701 -1.748631 0.356507 15 1 0 -0.715751 -2.244513 0.784382 16 1 0 0.891243 -2.244367 0.784379 17 1 0 0.087577 -0.342890 2.003375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518574 0.000000 3 C 1.537175 1.518574 0.000000 4 H 1.106989 2.257748 2.247843 0.000000 5 H 2.247843 2.257748 1.106989 2.489875 0.000000 6 C 1.496699 2.597765 2.667423 2.175311 3.553651 7 H 2.189446 2.781047 2.894115 3.116778 3.939124 8 H 2.150243 3.484889 3.125237 2.551220 3.852289 9 H 2.167750 3.126741 3.569041 2.516626 4.399388 10 C 2.667423 2.597765 1.496699 3.553651 2.175311 11 H 3.569041 3.126741 2.167750 4.399388 2.516625 12 H 3.125237 3.484889 2.150243 3.852288 2.551220 13 H 2.894115 2.781046 2.189446 3.939124 3.116778 14 O 2.502226 1.528807 2.502226 2.606971 2.606971 15 H 2.956433 2.083269 3.348243 2.973912 3.584044 16 H 3.348244 2.083269 2.956435 3.584045 2.973915 17 H 2.346344 1.084451 2.346344 3.198503 3.198503 6 7 8 9 10 6 C 0.000000 7 H 1.098908 0.000000 8 H 1.106232 1.760920 0.000000 9 H 1.101288 1.771418 1.765981 0.000000 10 C 3.171426 2.932281 3.440305 4.218806 0.000000 11 H 4.218806 3.914730 4.540676 5.229664 1.101288 12 H 3.440304 3.301303 3.346112 4.540675 1.106232 13 H 2.932281 2.330395 3.301304 3.914729 1.098908 14 O 3.808974 4.209927 4.639135 4.108130 3.808974 15 H 4.031196 4.445701 4.956578 4.056379 4.620282 16 H 4.620282 4.848627 5.472189 4.985805 4.031198 17 H 2.945759 2.769484 3.953433 3.347743 2.945759 11 12 13 14 15 11 H 0.000000 12 H 1.765981 0.000000 13 H 1.771419 1.760921 0.000000 14 O 4.108130 4.639135 4.209927 0.000000 15 H 4.985806 5.472189 4.848627 1.036586 0.000000 16 H 4.056381 4.956580 4.445701 1.036585 1.606994 17 H 3.347743 3.953432 2.769484 2.165244 2.397384 16 17 16 H 0.000000 17 H 2.397382 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206140 0.768588 -0.447855 2 6 0 -0.719772 0.000000 0.478442 3 6 0 0.206140 -0.768588 -0.447855 4 1 0 -0.238770 1.244938 -1.342600 5 1 0 -0.238770 -1.244938 -1.342600 6 6 0 1.310774 1.585713 0.145608 7 1 0 1.735699 1.165198 1.067674 8 1 0 2.153331 1.673056 -0.565882 9 1 0 0.991384 2.614832 0.373068 10 6 0 1.310774 -1.585713 0.145608 11 1 0 0.991384 -2.614832 0.373067 12 1 0 2.153331 -1.673056 -0.565882 13 1 0 1.735698 -1.165198 1.067674 14 8 0 -2.145499 0.000000 -0.073423 15 1 0 -2.638087 0.803498 0.358152 16 1 0 -2.638088 -0.803496 0.358155 17 1 0 -0.727458 0.000000 1.562866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2532230 2.9422391 1.9805911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.41464 -1.29369 -1.09999 -1.07402 -0.95997 Alpha occ. eigenvalues -- -0.94015 -0.88916 -0.85319 -0.79313 -0.71860 Alpha occ. eigenvalues -- -0.70414 -0.67763 -0.67193 -0.64467 -0.62641 Alpha occ. eigenvalues -- -0.61036 -0.58301 -0.56428 Alpha virt. eigenvalues -- -0.20209 -0.10254 -0.10167 -0.06717 -0.05311 Alpha virt. eigenvalues -- -0.03847 -0.01040 0.00361 0.00489 0.04187 Alpha virt. eigenvalues -- 0.04360 0.06855 0.07098 0.07244 0.07470 Alpha virt. eigenvalues -- 0.10480 0.11061 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41464 -1.29369 -1.09999 -1.07402 -0.95997 1 1 C 1S 0.07068 0.46923 0.29827 0.04201 -0.25209 2 1PX -0.03880 -0.04627 0.07694 0.22645 0.01978 3 1PY -0.02947 -0.15212 0.18420 0.14586 0.10396 4 1PZ 0.01523 0.07931 0.04083 0.00070 0.18846 5 2 C 1S 0.20848 0.43716 0.00000 -0.34758 0.39607 6 1PX -0.14374 0.18414 0.00000 0.07053 -0.19943 7 1PY 0.00000 0.00000 0.13980 0.00000 0.00000 8 1PZ -0.05279 -0.14230 0.00000 0.05586 0.31094 9 3 C 1S 0.07068 0.46923 -0.29827 0.04201 -0.25209 10 1PX -0.03880 -0.04627 -0.07694 0.22645 0.01978 11 1PY 0.02947 0.15212 0.18420 -0.14586 -0.10396 12 1PZ 0.01523 0.07931 -0.04083 0.00070 0.18846 13 4 H 1S 0.02969 0.15387 0.14104 0.01125 -0.17357 14 5 H 1S 0.02969 0.15387 -0.14104 0.01125 -0.17357 15 6 C 1S 0.01150 0.19167 0.46706 0.43414 0.17108 16 1PX -0.00939 -0.07044 -0.05706 0.01834 0.05878 17 1PY -0.00672 -0.07289 -0.00608 -0.00235 0.05251 18 1PZ -0.00093 -0.02033 -0.03220 -0.01173 0.08694 19 7 H 1S 0.00572 0.08545 0.18014 0.19934 0.12588 20 8 H 1S 0.00287 0.06611 0.19384 0.20303 0.07259 21 9 H 1S 0.00461 0.06411 0.21057 0.18882 0.10397 22 10 C 1S 0.01150 0.19167 -0.46706 0.43414 0.17108 23 1PX -0.00939 -0.07044 0.05706 0.01834 0.05878 24 1PY 0.00672 0.07289 -0.00608 0.00235 -0.05251 25 1PZ -0.00093 -0.02033 0.03220 -0.01173 0.08694 26 11 H 1S 0.00461 0.06411 -0.21057 0.18882 0.10397 27 12 H 1S 0.00287 0.06611 -0.19384 0.20303 0.07259 28 13 H 1S 0.00572 0.08545 -0.18014 0.19934 0.12588 29 14 O 1S 0.85171 -0.16280 0.00000 0.06980 -0.10064 30 1PX -0.02502 0.15908 0.00000 -0.28643 0.30449 31 1PY 0.00000 0.00000 0.06609 0.00000 0.00000 32 1PZ 0.17380 -0.02789 0.00000 -0.02164 0.20757 33 15 H 1S 0.27713 -0.06088 0.02881 0.06592 -0.03828 34 16 H 1S 0.27713 -0.06088 -0.02881 0.06592 -0.03827 35 17 H 1S 0.07497 0.13218 0.00000 -0.12247 0.35653 6 7 8 9 10 O O O O O Eigenvalues -- -0.94015 -0.88916 -0.85319 -0.79313 -0.71860 1 1 C 1S 0.08557 -0.02517 0.35796 0.10547 -0.02290 2 1PX -0.08305 -0.04729 -0.10288 -0.00992 0.02926 3 1PY 0.02225 0.10102 0.16850 0.19926 -0.27468 4 1PZ 0.00102 -0.14340 -0.08341 -0.29419 0.03884 5 2 C 1S 0.00000 -0.12470 0.00000 -0.02099 -0.10723 6 1PX 0.00000 -0.31744 0.00000 -0.27268 -0.09378 7 1PY 0.21216 0.00000 0.18909 0.00000 0.00000 8 1PZ 0.00000 -0.29467 0.00000 0.16456 -0.34620 9 3 C 1S -0.08558 -0.02517 -0.35796 0.10547 -0.02290 10 1PX 0.08305 -0.04729 0.10288 -0.00992 0.02926 11 1PY 0.02225 -0.10102 0.16850 -0.19926 0.27468 12 1PZ -0.00101 -0.14340 0.08341 -0.29419 0.03884 13 4 H 1S 0.06517 0.09583 0.27018 0.25992 -0.13330 14 5 H 1S -0.06517 0.09583 -0.27018 0.25992 -0.13330 15 6 C 1S -0.11043 0.09341 -0.20449 -0.01434 0.01809 16 1PX -0.05119 0.04976 -0.21997 -0.05448 0.19729 17 1PY -0.02236 0.08160 -0.09872 0.07684 -0.11379 18 1PZ -0.01507 -0.02924 -0.12694 -0.16345 0.09286 19 7 H 1S -0.06141 0.01980 -0.17886 -0.12405 0.13901 20 8 H 1S -0.06572 0.07946 -0.14660 0.03765 0.06103 21 9 H 1S -0.05473 0.07588 -0.12688 0.02849 -0.08466 22 10 C 1S 0.11044 0.09341 0.20449 -0.01434 0.01809 23 1PX 0.05119 0.04976 0.21997 -0.05448 0.19729 24 1PY -0.02236 -0.08160 -0.09872 -0.07684 0.11379 25 1PZ 0.01507 -0.02924 0.12694 -0.16345 0.09286 26 11 H 1S 0.05473 0.07588 0.12688 0.02849 -0.08466 27 12 H 1S 0.06572 0.07946 0.14660 0.03765 0.06103 28 13 H 1S 0.06141 0.01980 0.17886 -0.12405 0.13901 29 14 O 1S 0.00000 0.19168 0.00000 -0.23306 -0.15919 30 1PX 0.00000 0.63778 0.00000 0.02060 0.12417 31 1PY 0.77925 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0.09910 -0.11293 0.17457 15 6 C 1S -0.03464 0.00752 -0.00883 -0.03092 -0.01874 16 1PX -0.03022 -0.19359 0.43073 -0.08908 -0.04835 17 1PY -0.36677 -0.09039 0.01675 0.49809 -0.22080 18 1PZ -0.19936 0.36441 -0.04242 0.11282 0.43465 19 7 H 1S -0.04118 0.17473 0.09124 -0.09672 0.32017 20 8 H 1S 0.03177 -0.25498 0.24024 -0.08173 -0.24444 21 9 H 1S -0.26528 0.03405 -0.08045 0.35007 -0.08236 22 10 C 1S -0.03464 -0.00752 -0.00883 0.03092 -0.01874 23 1PX -0.03022 0.19358 0.43073 0.08908 -0.04835 24 1PY 0.36677 -0.09039 -0.01675 0.49809 0.22080 25 1PZ -0.19936 -0.36441 -0.04243 -0.11282 0.43466 26 11 H 1S -0.26528 -0.03405 -0.08045 -0.35007 -0.08236 27 12 H 1S 0.03177 0.25498 0.24024 0.08173 -0.24444 28 13 H 1S -0.04118 -0.17473 0.09124 0.09672 0.32017 29 14 O 1S 0.09812 0.00000 0.02108 0.00000 0.00463 30 1PX 0.20814 0.00000 -0.12648 0.00000 0.01332 31 1PY 0.00000 -0.08165 0.00000 -0.02380 0.00000 32 1PZ -0.03900 0.00000 -0.22744 0.00000 -0.02726 33 15 H 1S -0.09236 -0.05073 -0.00894 -0.01461 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Eigenvalues -- -0.10167 -0.06717 -0.05311 -0.03847 -0.01040 1 1 C 1S -0.07063 -0.03509 -0.18826 -0.32649 -0.14302 2 1PX 0.39728 -0.09151 0.33659 0.03043 -0.23999 3 1PY -0.17021 0.10304 0.11792 0.58384 -0.09072 4 1PZ -0.35738 0.06806 -0.28512 -0.04161 -0.24718 5 2 C 1S -0.00001 0.00000 0.48375 0.00000 -0.17158 6 1PX 0.00002 0.00000 0.33566 0.00000 0.11348 7 1PY 0.53459 -0.12725 0.00000 0.24411 0.00000 8 1PZ 0.00000 0.00000 -0.35198 0.00000 -0.28267 9 3 C 1S 0.07062 0.03509 -0.18826 0.32649 -0.14302 10 1PX -0.39727 0.09151 0.33659 -0.03043 -0.23999 11 1PY -0.17021 0.10304 -0.11792 0.58384 0.09072 12 1PZ 0.35738 -0.06806 -0.28512 0.04161 -0.24718 13 4 H 1S 0.01588 -0.00191 0.01690 -0.02045 -0.20193 14 5 H 1S -0.01587 0.00191 0.01690 0.02045 -0.20193 15 6 C 1S -0.00186 0.00844 -0.01857 -0.01285 0.15193 16 1PX -0.01479 -0.00932 0.02733 0.03051 -0.27381 17 1PY 0.00607 -0.00805 0.02652 0.03692 -0.18761 18 1PZ 0.01395 -0.00660 0.01586 0.01179 -0.14489 19 7 H 1S 0.01278 0.00204 0.02763 0.04122 0.04953 20 8 H 1S -0.07775 0.01624 -0.07873 -0.01522 0.02095 21 9 H 1S 0.05360 -0.02283 0.01431 -0.09596 0.00858 22 10 C 1S 0.00186 -0.00844 -0.01857 0.01285 0.15194 23 1PX 0.01479 0.00932 0.02733 -0.03051 -0.27381 24 1PY 0.00607 -0.00805 -0.02652 0.03692 0.18762 25 1PZ -0.01395 0.00660 0.01586 -0.01179 -0.14489 26 11 H 1S -0.05360 0.02283 0.01431 0.09596 0.00858 27 12 H 1S 0.07775 -0.01624 -0.07873 0.01522 0.02095 28 13 H 1S -0.01278 -0.00204 0.02763 -0.04122 0.04953 29 14 O 1S 0.00000 0.00000 0.03129 0.00000 0.00768 30 1PX 0.00002 0.00000 -0.08359 0.00000 0.01088 31 1PY 0.09718 0.53833 0.00000 -0.07564 0.00000 32 1PZ -0.00001 0.00000 0.05060 0.00000 0.04373 33 15 H 1S -0.15194 -0.56665 -0.06375 0.05543 -0.00967 34 16 H 1S 0.15198 0.56665 -0.06375 -0.05543 -0.00967 35 17 H 1S 0.00000 0.00000 -0.06261 0.00000 0.42984 26 27 28 29 30 V V V V V Eigenvalues -- 0.00361 0.00489 0.04187 0.04360 0.06855 1 1 C 1S 0.15638 0.29683 -0.30716 0.25879 -0.06623 2 1PX 0.15911 0.31414 0.07091 -0.15340 0.01103 3 1PY 0.13337 0.13690 -0.19982 0.10410 -0.06882 4 1PZ 0.11782 0.18569 0.20970 -0.30818 0.10299 5 2 C 1S -0.27494 0.00000 -0.06485 0.00000 -0.03365 6 1PX -0.08999 0.00000 -0.01659 0.00000 -0.02572 7 1PY 0.00000 -0.07211 0.00000 -0.03289 0.00000 8 1PZ -0.43820 0.00000 -0.15153 0.00000 -0.00403 9 3 C 1S 0.15638 -0.29683 -0.30715 -0.25879 -0.06623 10 1PX 0.15912 -0.31414 0.07090 0.15341 0.01103 11 1PY -0.13337 0.13690 0.19982 0.10411 0.06882 12 1PZ 0.11782 -0.18569 0.20970 0.30819 0.10299 13 4 H 1S -0.02482 -0.02347 0.48231 -0.52606 0.12860 14 5 H 1S -0.02483 0.02347 0.48230 0.52607 0.12860 15 6 C 1S -0.11408 -0.19215 0.05667 -0.01608 -0.04322 16 1PX 0.20320 0.35002 -0.06782 -0.00354 -0.01303 17 1PY 0.15334 0.25416 -0.14411 0.04870 0.19173 18 1PZ 0.09270 0.16598 0.02960 -0.06841 -0.39218 19 7 H 1S -0.01458 -0.03882 -0.13888 0.12830 0.44117 20 8 H 1S -0.02715 -0.05300 0.04774 -0.04616 -0.26208 21 9 H 1S -0.02376 -0.01757 0.08138 -0.02123 -0.08177 22 10 C 1S -0.11408 0.19215 0.05667 0.01608 -0.04322 23 1PX 0.20320 -0.35002 -0.06782 0.00354 -0.01302 24 1PY -0.15335 0.25416 0.14410 0.04870 -0.19173 25 1PZ 0.09270 -0.16598 0.02960 0.06842 -0.39218 26 11 H 1S -0.02376 0.01757 0.08138 0.02123 -0.08176 27 12 H 1S -0.02715 0.05300 0.04774 0.04616 -0.26208 28 13 H 1S -0.01458 0.03882 -0.13887 -0.12830 0.44117 29 14 O 1S -0.01371 0.00000 -0.00444 0.00000 -0.00202 30 1PX -0.04100 0.00000 -0.02949 0.00000 -0.00403 31 1PY 0.00000 0.02683 0.00000 0.00730 0.00000 32 1PZ 0.01814 0.00000 0.01834 0.00000 0.00131 33 15 H 1S -0.02224 -0.01611 -0.01856 -0.00049 -0.00234 34 16 H 1S -0.02224 0.01611 -0.01856 0.00049 -0.00234 35 17 H 1S 0.61736 0.00000 0.15355 0.00000 0.01315 31 32 33 34 35 V V V V V Eigenvalues -- 0.07098 0.07244 0.07470 0.10480 0.11061 1 1 C 1S 0.03556 0.02984 0.02916 -0.01501 0.00083 2 1PX -0.04645 0.04465 -0.02419 -0.04660 0.06122 3 1PY 0.03691 -0.05376 0.08308 -0.03471 0.03738 4 1PZ -0.00442 -0.03637 -0.09469 -0.01696 0.04173 5 2 C 1S -0.01678 0.00000 0.00000 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22 10 C 1S 0.01984 0.01766 -0.00242 0.23084 0.32016 23 1PX -0.03470 -0.05538 -0.03432 -0.36555 -0.32453 24 1PY 0.02311 0.01434 0.00781 0.28160 0.33239 25 1PZ -0.01074 0.01876 0.01511 -0.17349 -0.25299 26 11 H 1S 0.00247 0.01599 0.01063 -0.00934 -0.02101 27 12 H 1S 0.00874 -0.06678 -0.03756 -0.01076 0.03927 28 13 H 1S -0.00689 0.01845 0.01003 0.01031 -0.01863 29 14 O 1S -0.25567 0.00000 -0.09771 -0.00602 0.05202 30 1PX -0.61011 0.00000 -0.25201 -0.00401 0.04821 31 1PY 0.00000 0.07441 0.00000 0.01754 -0.01113 32 1PZ -0.39017 0.00000 -0.07731 0.01029 0.06402 33 15 H 1S 0.01964 -0.01117 0.00059 0.03043 -0.08433 34 16 H 1S 0.01964 0.01117 0.00059 -0.00007 -0.03686 35 17 H 1S -0.03980 0.00000 0.75824 0.00482 0.03136 11 12 13 14 15 11 1PY 0.97650 12 1PZ -0.02041 1.02296 13 4 H 1S -0.01013 0.01178 0.82069 14 5 H 1S -0.33319 -0.64497 -0.01830 0.82069 15 6 C 1S -0.01200 0.00072 -0.00083 0.02797 1.08021 16 1PX -0.00052 0.00751 0.00633 -0.03858 0.04568 17 1PY 0.04927 -0.01310 -0.00568 -0.03201 0.03667 18 1PZ 0.02123 -0.01057 0.01378 -0.01640 0.02589 19 7 H 1S -0.01315 0.00318 0.06384 0.00283 0.50205 20 8 H 1S -0.02044 0.01122 -0.00190 0.00039 0.49270 21 9 H 1S 0.07108 -0.01911 -0.00564 -0.00693 0.50165 22 10 C 1S -0.22115 0.18548 0.02797 -0.00083 -0.01786 23 1PX 0.31825 -0.27283 -0.03858 0.00633 0.00621 24 1PY -0.12947 0.17496 0.03201 0.00568 -0.01442 25 1PZ 0.15209 -0.02439 -0.01640 0.01378 -0.00523 26 11 H 1S -0.01906 0.00986 -0.00693 -0.00564 0.00442 27 12 H 1S 0.00221 -0.03283 0.00039 -0.00190 0.00297 28 13 H 1S 0.01249 0.00049 0.00283 0.06384 0.00095 29 14 O 1S 0.02658 0.00026 -0.02112 -0.02112 0.01179 30 1PX 0.02613 -0.01033 -0.02840 -0.02840 0.02460 31 1PY 0.00161 0.01583 0.00462 -0.00462 0.00088 32 1PZ 0.03396 0.00221 -0.04210 -0.04210 0.01417 33 15 H 1S -0.01355 0.03686 0.02476 0.01731 -0.00240 34 16 H 1S -0.02343 -0.00523 0.01731 0.02476 -0.00893 35 17 H 1S 0.01580 -0.03675 0.04424 0.04424 -0.00607 16 17 18 19 20 16 1PX 1.08717 17 1PY -0.09140 1.13352 18 1PZ -0.07209 -0.04895 1.17834 19 7 H 1S 0.29380 -0.35331 0.70489 0.82479 20 8 H 1S 0.61977 0.04838 -0.56166 0.04005 0.80269 21 9 H 1S -0.28000 0.77357 0.16185 0.03022 0.04072 22 10 C 1S 0.00621 0.01442 -0.00523 0.00095 0.00297 23 1PX -0.02077 -0.00957 -0.01158 -0.00068 -0.00261 24 1PY 0.00957 0.00628 -0.00508 0.01064 0.00647 25 1PZ -0.01158 0.00508 -0.01577 0.00110 -0.00326 26 11 H 1S 0.00055 0.00090 0.00449 -0.00110 -0.00221 27 12 H 1S -0.00261 -0.00647 -0.00326 0.00175 0.00428 28 13 H 1S -0.00068 -0.01064 0.00110 0.02799 0.00175 29 14 O 1S -0.02562 -0.01314 -0.00216 -0.00117 -0.01075 30 1PX -0.03811 -0.02658 -0.00524 0.00288 -0.01382 31 1PY -0.00090 -0.00138 -0.00106 0.00042 -0.00145 32 1PZ -0.03067 -0.01534 -0.00034 -0.00115 -0.01434 33 15 H 1S 0.01171 0.00275 0.00041 0.00342 0.00602 34 16 H 1S 0.02631 0.00963 -0.00036 0.00084 0.01582 35 17 H 1S -0.00006 0.00453 0.00932 0.01201 -0.00295 21 22 23 24 25 21 9 H 1S 0.81784 22 10 C 1S 0.00442 1.08021 23 1PX 0.00055 0.04568 1.08717 24 1PY -0.00090 -0.03667 0.09140 1.13352 25 1PZ 0.00449 0.02589 -0.07209 0.04895 1.17834 26 11 H 1S 0.00549 0.50165 -0.28000 -0.77357 0.16185 27 12 H 1S -0.00221 0.49270 0.61977 -0.04838 -0.56166 28 13 H 1S -0.00110 0.50205 0.29380 0.35331 0.70489 29 14 O 1S 0.00459 0.01179 -0.02562 0.01314 -0.00216 30 1PX 0.00423 0.02460 -0.03811 0.02658 -0.00524 31 1PY 0.00041 -0.00088 0.00090 -0.00138 0.00106 32 1PZ 0.00600 0.01417 -0.03067 0.01534 -0.00034 33 15 H 1S -0.00344 -0.00893 0.02631 -0.00963 -0.00036 34 16 H 1S -0.00606 -0.00240 0.01171 -0.00275 0.00041 35 17 H 1S 0.00748 -0.00607 -0.00006 -0.00453 0.00932 26 27 28 29 30 26 11 H 1S 0.81784 27 12 H 1S 0.04072 0.80269 28 13 H 1S 0.03022 0.04005 0.82479 29 14 O 1S 0.00459 -0.01075 -0.00117 1.79248 30 1PX 0.00423 -0.01382 0.00288 0.04512 1.38250 31 1PY -0.00041 0.00145 -0.00042 0.00000 0.00000 32 1PZ 0.00600 -0.01434 -0.00115 -0.27939 0.03233 33 15 H 1S -0.00606 0.01582 0.00084 0.31959 -0.39308 34 16 H 1S -0.00344 0.00602 0.00342 0.31959 -0.39308 35 17 H 1S 0.00748 -0.00295 0.01201 0.00404 -0.03164 31 32 33 34 35 31 1PY 1.38853 32 1PZ 0.00000 1.61565 33 15 H 1S 0.64888 0.41685 0.63814 34 16 H 1S -0.64888 0.41685 0.02820 0.63814 35 17 H 1S 0.00000 -0.07921 0.01189 0.01189 0.80289 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09622 2 1PX 0.00000 0.97668 3 1PY 0.00000 0.00000 0.97650 4 1PZ 0.00000 0.00000 0.00000 1.02296 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15780 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 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0.00000 1.09622 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97668 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97650 12 1PZ 0.00000 1.02296 13 4 H 1S 0.00000 0.00000 0.82069 14 5 H 1S 0.00000 0.00000 0.00000 0.82069 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.08021 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.08717 17 1PY 0.00000 1.13352 18 1PZ 0.00000 0.00000 1.17834 19 7 H 1S 0.00000 0.00000 0.00000 0.82479 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.80269 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.81784 22 10 C 1S 0.00000 1.08021 23 1PX 0.00000 0.00000 1.08717 24 1PY 0.00000 0.00000 0.00000 1.13352 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.17834 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.81784 27 12 H 1S 0.00000 0.80269 28 13 H 1S 0.00000 0.00000 0.82479 29 14 O 1S 0.00000 0.00000 0.00000 1.79248 30 1PX 0.00000 0.00000 0.00000 0.00000 1.38250 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.38853 32 1PZ 0.00000 1.61565 33 15 H 1S 0.00000 0.00000 0.63814 34 16 H 1S 0.00000 0.00000 0.00000 0.63814 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80289 Gross orbital populations: 1 1 1 C 1S 1.09622 2 1PX 0.97668 3 1PY 0.97650 4 1PZ 1.02296 5 2 C 1S 1.15780 6 1PX 0.63708 7 1PY 1.26351 8 1PZ 1.04808 9 3 C 1S 1.09622 10 1PX 0.97668 11 1PY 0.97650 12 1PZ 1.02296 13 4 H 1S 0.82069 14 5 H 1S 0.82069 15 6 C 1S 1.08021 16 1PX 1.08717 17 1PY 1.13352 18 1PZ 1.17834 19 7 H 1S 0.82479 20 8 H 1S 0.80269 21 9 H 1S 0.81784 22 10 C 1S 1.08021 23 1PX 1.08717 24 1PY 1.13352 25 1PZ 1.17834 26 11 H 1S 0.81784 27 12 H 1S 0.80269 28 13 H 1S 0.82479 29 14 O 1S 1.79248 30 1PX 1.38250 31 1PY 1.38853 32 1PZ 1.61565 33 15 H 1S 0.63814 34 16 H 1S 0.63814 35 17 H 1S 0.80289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.072359 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.106481 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072359 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.820687 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820687 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.479227 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 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 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.824793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.802694 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817841 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.479227 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.817841 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824793 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.179158 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.638137 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.638137 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.802886 Mulliken charges: 1 1 C -0.072359 2 C -0.106481 3 C -0.072359 4 H 0.179313 5 H 0.179313 6 C -0.479227 7 H 0.175207 8 H 0.197306 9 H 0.182159 10 C -0.479227 11 H 0.182159 12 H 0.197306 13 H 0.175207 14 O -0.179158 15 H 0.361863 16 H 0.361863 17 H 0.197114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106955 2 C 0.090632 3 C 0.106955 6 C 0.075445 10 C 0.075445 14 O 0.544568 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3496 Y= 0.0000 Z= 1.6713 Tot= 6.5659 N-N= 1.665484920124D+02 E-N=-2.804698832433D+02 KE=-2.195773832330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.414641 -0.920826 2 O -1.293693 -1.076998 3 O -1.099995 -0.969072 4 O -1.074023 -0.894507 5 O -0.959968 -0.727721 6 O -0.940152 -0.533905 7 O -0.889156 -0.525133 8 O -0.853189 -0.682401 9 O -0.793132 -0.502717 10 O -0.718604 -0.422402 11 O -0.704140 -0.503613 12 O -0.677632 -0.502577 13 O -0.671934 -0.473545 14 O -0.644667 -0.494233 15 O -0.626407 -0.495691 16 O -0.610358 -0.444574 17 O -0.583008 -0.410347 18 O -0.564275 -0.398609 19 V -0.202089 -0.219779 20 V -0.102537 -0.145652 21 V -0.101672 -0.215982 22 V -0.067171 -0.156026 23 V -0.053109 -0.192918 24 V -0.038468 -0.186860 25 V -0.010401 -0.210321 26 V 0.003614 -0.216669 27 V 0.004888 -0.180964 28 V 0.041869 -0.242559 29 V 0.043597 -0.246124 30 V 0.068550 -0.229750 31 V 0.070983 -0.231233 32 V 0.072441 -0.229032 33 V 0.074702 -0.226558 34 V 0.104796 -0.243837 35 V 0.110613 -0.238556 Total kinetic energy from orbitals=-2.195773832330D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C5H11O1(1+)|SJH115|27-Feb -2018|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=gri d=ultrafine pop=full||Title Card Required||1,1|C,-0.6811042732,0.60567 71327,-0.0002914303|C,0.0875722781,-0.3270797601,0.9190387042|C,0.8560 711519,0.6058178748,-0.0002970131|H,-1.1574171369,0.1674399525,-0.8983 437312|H,1.3324581126,0.1676683277,-0.898352723|C,-1.4983281354,1.7057 582913,0.6014346715|H,-1.0778478203,2.1238009773,1.5266565082|H,-1.585 7517873,2.553614804,-0.1037221558|H,-2.5274171229,1.3845782479,0.82649 81754|C,1.6730976477,1.7060489653,0.6014233961|H,2.7022471668,1.385057 6465,0.8264789854|H,1.7603603562,2.5539215906,-0.1037339866|H,1.252547 2924,2.1240140675,1.5266483967|O,0.0877007284,-1.7486313168,0.35650651 37|H,-0.7157505755,-2.2445130982,0.7843819076|H,0.8912432943,-2.244366 7893,0.7843790471|H,0.087577473,-0.3428901936,2.003374734||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.2157084|RMSD=3.957e-009|RMSF=1.685e-005|D ipole=0.0002298,-2.5029893,0.6388154|PG=C01 [X(C5H11O1)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 11:17:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6811042732,0.6056771327,-0.0002914303 C,0,0.0875722781,-0.3270797601,0.9190387042 C,0,0.8560711519,0.6058178748,-0.0002970131 H,0,-1.1574171369,0.1674399525,-0.8983437312 H,0,1.3324581126,0.1676683277,-0.898352723 C,0,-1.4983281354,1.7057582913,0.6014346715 H,0,-1.0778478203,2.1238009773,1.5266565082 H,0,-1.5857517873,2.553614804,-0.1037221558 H,0,-2.5274171229,1.3845782479,0.8264981754 C,0,1.6730976477,1.7060489653,0.6014233961 H,0,2.7022471668,1.3850576465,0.8264789854 H,0,1.7603603562,2.5539215906,-0.1037339866 H,0,1.2525472924,2.1240140675,1.5266483967 O,0,0.0877007284,-1.7486313168,0.3565065137 H,0,-0.7157505755,-2.2445130982,0.7843819076 H,0,0.8912432943,-2.2443667893,0.7843790471 H,0,0.087577473,-0.3428901936,2.003374734 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.107 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.4967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5186 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5288 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.107 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4967 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1062 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.1013 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1013 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1062 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0366 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0366 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.7596 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.9771 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.4873 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 123.0897 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 112.4694 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 110.3911 calculate D2E/DX2 analytically ! ! A7 A(1,2,17) 127.8999 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 110.3911 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 127.8999 calculate D2E/DX2 analytically ! ! A10 A(14,2,17) 110.7542 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 115.4873 calculate D2E/DX2 analytically ! ! A12 A(1,3,10) 123.0897 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 117.7596 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 118.9771 calculate D2E/DX2 analytically ! ! A15 A(5,3,10) 112.4694 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 114.153 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 110.5003 calculate D2E/DX2 analytically ! ! A18 A(1,6,9) 112.2115 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 105.9837 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 107.2434 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 106.257 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 112.2114 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 110.5003 calculate D2E/DX2 analytically ! ! A24 A(3,10,13) 114.153 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 106.257 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 107.2434 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 105.9838 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 107.0299 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 107.0299 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 101.6351 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,14) 2.1708 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -138.0461 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) 143.9084 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,17) 3.6915 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,10) 144.6856 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -144.6856 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 33.1967 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 152.5276 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) -89.0807 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -37.554 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 81.7769 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,9) -159.8313 calculate D2E/DX2 analytically ! ! D15 D(4,1,6,7) 176.8256 calculate D2E/DX2 analytically ! ! D16 D(4,1,6,8) -63.8435 calculate D2E/DX2 analytically ! ! D17 D(4,1,6,9) 54.5483 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,5) -2.1708 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,10) -143.9084 calculate D2E/DX2 analytically ! ! D20 D(17,2,3,5) 138.0461 calculate D2E/DX2 analytically ! ! D21 D(17,2,3,10) -3.6915 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,15) -93.156 calculate D2E/DX2 analytically ! ! D23 D(1,2,14,16) 158.5182 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,15) -158.5179 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,16) 93.1562 calculate D2E/DX2 analytically ! ! D26 D(17,2,14,15) 54.163 calculate D2E/DX2 analytically ! ! D27 D(17,2,14,16) -54.1628 calculate D2E/DX2 analytically ! ! D28 D(1,3,10,11) 159.8314 calculate D2E/DX2 analytically ! ! D29 D(1,3,10,12) -81.7768 calculate D2E/DX2 analytically ! ! D30 D(1,3,10,13) 37.554 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 89.0807 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -152.5275 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,13) -33.1966 calculate D2E/DX2 analytically ! ! D34 D(5,3,10,11) -54.5483 calculate D2E/DX2 analytically ! ! D35 D(5,3,10,12) 63.8435 calculate D2E/DX2 analytically ! ! D36 D(5,3,10,13) -176.8256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681104 0.605677 -0.000291 2 6 0 0.087572 -0.327080 0.919039 3 6 0 0.856071 0.605818 -0.000297 4 1 0 -1.157417 0.167440 -0.898344 5 1 0 1.332458 0.167668 -0.898353 6 6 0 -1.498328 1.705758 0.601435 7 1 0 -1.077848 2.123801 1.526657 8 1 0 -1.585752 2.553615 -0.103722 9 1 0 -2.527417 1.384578 0.826498 10 6 0 1.673098 1.706049 0.601423 11 1 0 2.702247 1.385058 0.826479 12 1 0 1.760360 2.553922 -0.103734 13 1 0 1.252547 2.124014 1.526648 14 8 0 0.087701 -1.748631 0.356507 15 1 0 -0.715751 -2.244513 0.784382 16 1 0 0.891243 -2.244367 0.784379 17 1 0 0.087577 -0.342890 2.003375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518574 0.000000 3 C 1.537175 1.518574 0.000000 4 H 1.106989 2.257748 2.247843 0.000000 5 H 2.247843 2.257748 1.106989 2.489875 0.000000 6 C 1.496699 2.597765 2.667423 2.175311 3.553651 7 H 2.189446 2.781047 2.894115 3.116778 3.939124 8 H 2.150243 3.484889 3.125237 2.551220 3.852289 9 H 2.167750 3.126741 3.569041 2.516626 4.399388 10 C 2.667423 2.597765 1.496699 3.553651 2.175311 11 H 3.569041 3.126741 2.167750 4.399388 2.516625 12 H 3.125237 3.484889 2.150243 3.852288 2.551220 13 H 2.894115 2.781046 2.189446 3.939124 3.116778 14 O 2.502226 1.528807 2.502226 2.606971 2.606971 15 H 2.956433 2.083269 3.348243 2.973912 3.584044 16 H 3.348244 2.083269 2.956435 3.584045 2.973915 17 H 2.346344 1.084451 2.346344 3.198503 3.198503 6 7 8 9 10 6 C 0.000000 7 H 1.098908 0.000000 8 H 1.106232 1.760920 0.000000 9 H 1.101288 1.771418 1.765981 0.000000 10 C 3.171426 2.932281 3.440305 4.218806 0.000000 11 H 4.218806 3.914730 4.540676 5.229664 1.101288 12 H 3.440304 3.301303 3.346112 4.540675 1.106232 13 H 2.932281 2.330395 3.301304 3.914729 1.098908 14 O 3.808974 4.209927 4.639135 4.108130 3.808974 15 H 4.031196 4.445701 4.956578 4.056379 4.620282 16 H 4.620282 4.848627 5.472189 4.985805 4.031198 17 H 2.945759 2.769484 3.953433 3.347743 2.945759 11 12 13 14 15 11 H 0.000000 12 H 1.765981 0.000000 13 H 1.771419 1.760921 0.000000 14 O 4.108130 4.639135 4.209927 0.000000 15 H 4.985806 5.472189 4.848627 1.036586 0.000000 16 H 4.056381 4.956580 4.445701 1.036585 1.606994 17 H 3.347743 3.953432 2.769484 2.165244 2.397384 16 17 16 H 0.000000 17 H 2.397382 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206140 0.768588 -0.447855 2 6 0 -0.719772 0.000000 0.478442 3 6 0 0.206140 -0.768588 -0.447855 4 1 0 -0.238770 1.244938 -1.342600 5 1 0 -0.238770 -1.244938 -1.342600 6 6 0 1.310774 1.585713 0.145608 7 1 0 1.735699 1.165198 1.067674 8 1 0 2.153331 1.673056 -0.565882 9 1 0 0.991384 2.614832 0.373068 10 6 0 1.310774 -1.585713 0.145608 11 1 0 0.991384 -2.614832 0.373067 12 1 0 2.153331 -1.673056 -0.565882 13 1 0 1.735698 -1.165198 1.067674 14 8 0 -2.145499 0.000000 -0.073423 15 1 0 -2.638087 0.803498 0.358152 16 1 0 -2.638088 -0.803496 0.358155 17 1 0 -0.727458 0.000000 1.562866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2532230 2.9422391 1.9805911 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.389548896474 1.452420277446 -0.846322727102 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 C2 Shell 2 SP 6 bf 5 - 8 -1.360172899845 -0.000000101059 0.904123887859 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 C3 Shell 3 SP 6 bf 9 - 12 0.389548550229 -1.452420306367 -0.846322930689 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 H4 Shell 4 S 6 bf 13 - 13 -0.451209257651 2.352591019050 -2.537146754473 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 H5 Shell 5 S 6 bf 14 - 14 -0.451209052454 -2.352591327387 -2.537146993611 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 15 - 18 2.477004103767 2.996563024732 0.275160134961 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 19 - 19 3.279995632680 2.201904190141 2.017611191406 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 H8 Shell 8 S 6 bf 20 - 20 4.069206460125 3.161618151321 -1.069361360886 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 H9 Shell 9 S 6 bf 21 - 21 1.873443755187 4.941316526690 0.704995952677 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 C10 Shell 10 SP 6 bf 22 - 25 2.477003963275 -2.996563181420 0.275160169400 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 H11 Shell 11 S 6 bf 26 - 26 1.873443663618 -4.941316789421 0.704994880306 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 H12 Shell 12 S 6 bf 27 - 27 4.069206505315 -3.161617436443 -1.069361202026 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 3.279994587038 -2.201904372683 2.017611552295 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 O14 Shell 14 SP 6 bf 29 - 32 -4.054405599405 -0.000000345030 -0.138750110673 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -4.985262556311 1.518391362607 0.676809314002 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 -4.985264436216 -1.518386961215 0.676814736234 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 H17 Shell 17 S 6 bf 35 - 35 -1.374696189492 0.000000117591 2.953388362888 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 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.5484920124 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\9reac.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=896000. 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) = 0.215708431050 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 1.0098 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 35 NOA= 18 NOB= 18 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. 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=11111111111111111 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=879587. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 54 RMS=2.20D-01 Max=1.88D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.23D-02 Max=9.23D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=3.96D-03 Max=2.26D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=5.49D-04 Max=2.87D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=6.17D-05 Max=4.36D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=8.07D-06 Max=5.75D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 52 RMS=1.20D-06 Max=6.90D-06 NDo= 54 LinEq1: Iter= 7 NonCon= 14 RMS=1.57D-07 Max=8.92D-07 NDo= 54 LinEq1: Iter= 8 NonCon= 3 RMS=1.81D-08 Max=1.11D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.68D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.41464 -1.29369 -1.09999 -1.07402 -0.95997 Alpha occ. eigenvalues -- -0.94015 -0.88916 -0.85319 -0.79313 -0.71860 Alpha occ. eigenvalues -- -0.70414 -0.67763 -0.67193 -0.64467 -0.62641 Alpha occ. eigenvalues -- -0.61036 -0.58301 -0.56428 Alpha virt. eigenvalues -- -0.20209 -0.10254 -0.10167 -0.06717 -0.05311 Alpha virt. eigenvalues -- -0.03847 -0.01040 0.00361 0.00489 0.04187 Alpha virt. eigenvalues -- 0.04360 0.06855 0.07098 0.07244 0.07470 Alpha virt. eigenvalues -- 0.10480 0.11061 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41464 -1.29369 -1.09999 -1.07402 -0.95997 1 1 C 1S 0.07068 0.46923 0.29827 0.04201 -0.25209 2 1PX -0.03880 -0.04627 0.07694 0.22645 0.01978 3 1PY -0.02947 -0.15212 0.18420 0.14586 0.10396 4 1PZ 0.01523 0.07931 0.04083 0.00070 0.18846 5 2 C 1S 0.20848 0.43716 0.00000 -0.34758 0.39607 6 1PX -0.14374 0.18414 0.00000 0.07053 -0.19943 7 1PY 0.00000 0.00000 0.13980 0.00000 0.00000 8 1PZ -0.05279 -0.14230 0.00000 0.05586 0.31094 9 3 C 1S 0.07068 0.46923 -0.29827 0.04201 -0.25209 10 1PX -0.03880 -0.04627 -0.07694 0.22645 0.01978 11 1PY 0.02947 0.15212 0.18420 -0.14586 -0.10396 12 1PZ 0.01523 0.07931 -0.04083 0.00070 0.18846 13 4 H 1S 0.02969 0.15387 0.14104 0.01125 -0.17357 14 5 H 1S 0.02969 0.15387 -0.14104 0.01125 -0.17357 15 6 C 1S 0.01150 0.19167 0.46706 0.43414 0.17108 16 1PX -0.00939 -0.07044 -0.05706 0.01834 0.05878 17 1PY -0.00672 -0.07289 -0.00608 -0.00235 0.05251 18 1PZ -0.00093 -0.02033 -0.03220 -0.01173 0.08694 19 7 H 1S 0.00572 0.08545 0.18014 0.19934 0.12588 20 8 H 1S 0.00287 0.06611 0.19384 0.20303 0.07259 21 9 H 1S 0.00461 0.06411 0.21057 0.18882 0.10397 22 10 C 1S 0.01150 0.19167 -0.46706 0.43414 0.17108 23 1PX -0.00939 -0.07044 0.05706 0.01834 0.05878 24 1PY 0.00672 0.07289 -0.00608 0.00235 -0.05251 25 1PZ -0.00093 -0.02033 0.03220 -0.01173 0.08694 26 11 H 1S 0.00461 0.06411 -0.21057 0.18882 0.10397 27 12 H 1S 0.00287 0.06611 -0.19384 0.20303 0.07259 28 13 H 1S 0.00572 0.08545 -0.18014 0.19934 0.12588 29 14 O 1S 0.85171 -0.16280 0.00000 0.06980 -0.10064 30 1PX -0.02502 0.15908 0.00000 -0.28643 0.30449 31 1PY 0.00000 0.00000 0.06609 0.00000 0.00000 32 1PZ 0.17380 -0.02789 0.00000 -0.02164 0.20757 33 15 H 1S 0.27713 -0.06088 0.02881 0.06592 -0.03828 34 16 H 1S 0.27713 -0.06088 -0.02881 0.06592 -0.03827 35 17 H 1S 0.07497 0.13218 0.00000 -0.12247 0.35653 6 7 8 9 10 O O O O O Eigenvalues -- -0.94015 -0.88916 -0.85319 -0.79313 -0.71860 1 1 C 1S 0.08557 -0.02517 0.35796 0.10547 -0.02290 2 1PX -0.08305 -0.04729 -0.10288 -0.00992 0.02926 3 1PY 0.02225 0.10102 0.16850 0.19926 -0.27468 4 1PZ 0.00102 -0.14340 -0.08341 -0.29419 0.03884 5 2 C 1S 0.00000 -0.12470 0.00000 -0.02099 -0.10723 6 1PX 0.00000 -0.31744 0.00000 -0.27268 -0.09378 7 1PY 0.21216 0.00000 0.18909 0.00000 0.00000 8 1PZ 0.00000 -0.29467 0.00000 0.16456 -0.34620 9 3 C 1S -0.08558 -0.02517 -0.35796 0.10547 -0.02290 10 1PX 0.08305 -0.04729 0.10288 -0.00992 0.02926 11 1PY 0.02225 -0.10102 0.16850 -0.19926 0.27468 12 1PZ -0.00101 -0.14340 0.08341 -0.29419 0.03884 13 4 H 1S 0.06517 0.09583 0.27018 0.25992 -0.13330 14 5 H 1S -0.06517 0.09583 -0.27018 0.25992 -0.13330 15 6 C 1S -0.11043 0.09341 -0.20449 -0.01434 0.01809 16 1PX -0.05119 0.04976 -0.21997 -0.05448 0.19729 17 1PY -0.02236 0.08160 -0.09872 0.07684 -0.11379 18 1PZ -0.01507 -0.02924 -0.12694 -0.16345 0.09286 19 7 H 1S -0.06141 0.01980 -0.17886 -0.12405 0.13901 20 8 H 1S -0.06572 0.07946 -0.14660 0.03765 0.06103 21 9 H 1S -0.05473 0.07588 -0.12688 0.02849 -0.08466 22 10 C 1S 0.11044 0.09341 0.20449 -0.01434 0.01809 23 1PX 0.05119 0.04976 0.21997 -0.05448 0.19729 24 1PY -0.02236 -0.08160 -0.09872 -0.07684 0.11379 25 1PZ 0.01507 -0.02924 0.12694 -0.16345 0.09286 26 11 H 1S 0.05473 0.07588 0.12688 0.02849 -0.08466 27 12 H 1S 0.06572 0.07946 0.14660 0.03765 0.06103 28 13 H 1S 0.06141 0.01980 0.17886 -0.12405 0.13901 29 14 O 1S 0.00000 0.19168 0.00000 -0.23306 -0.15919 30 1PX 0.00000 0.63778 0.00000 0.02060 0.12417 31 1PY 0.77925 0.00000 -0.25874 0.00000 0.00000 32 1PZ 0.00000 -0.23507 0.00000 0.54035 0.57555 33 15 H 1S 0.35818 -0.21860 -0.12626 0.11246 0.08931 34 16 H 1S -0.35818 -0.21860 0.12626 0.11246 0.08931 35 17 H 1S 0.00000 -0.23350 0.00000 0.09604 -0.31240 11 12 13 14 15 O O O O O Eigenvalues -- -0.70414 -0.67763 -0.67193 -0.64467 -0.62641 1 1 C 1S 0.08691 0.03031 -0.05352 -0.06096 0.03510 2 1PX 0.39238 -0.07958 -0.10020 -0.24078 -0.04855 3 1PY -0.03367 -0.05074 -0.23030 -0.00464 0.09632 4 1PZ -0.00059 0.31979 -0.28514 -0.12444 -0.16129 5 2 C 1S -0.08372 0.00000 0.07115 0.00000 -0.08728 6 1PX -0.13149 0.00000 0.00306 0.00000 -0.10025 7 1PY 0.00000 0.40027 0.00000 0.05006 0.00000 8 1PZ 0.23880 0.00000 0.21461 0.00000 0.13399 9 3 C 1S 0.08691 -0.03031 -0.05352 0.06096 0.03510 10 1PX 0.39238 0.07958 -0.10020 0.24078 -0.04855 11 1PY 0.03367 -0.05074 0.23030 -0.00464 -0.09632 12 1PZ -0.00059 -0.31979 -0.28514 0.12444 -0.16129 13 4 H 1S -0.06866 -0.16337 0.09910 0.11293 0.17457 14 5 H 1S -0.06866 0.16337 0.09910 -0.11293 0.17457 15 6 C 1S -0.03464 0.00752 -0.00883 -0.03092 -0.01874 16 1PX -0.03022 -0.19359 0.43073 -0.08908 -0.04835 17 1PY -0.36677 -0.09039 0.01675 0.49809 -0.22080 18 1PZ -0.19936 0.36441 -0.04242 0.11282 0.43465 19 7 H 1S -0.04118 0.17473 0.09124 -0.09672 0.32017 20 8 H 1S 0.03177 -0.25498 0.24024 -0.08173 -0.24444 21 9 H 1S -0.26528 0.03405 -0.08045 0.35007 -0.08236 22 10 C 1S -0.03464 -0.00752 -0.00883 0.03092 -0.01874 23 1PX -0.03022 0.19358 0.43073 0.08908 -0.04835 24 1PY 0.36677 -0.09039 -0.01675 0.49809 0.22080 25 1PZ -0.19936 -0.36441 -0.04243 -0.11282 0.43466 26 11 H 1S -0.26528 -0.03405 -0.08045 -0.35007 -0.08236 27 12 H 1S 0.03177 0.25498 0.24024 0.08173 -0.24444 28 13 H 1S -0.04118 -0.17473 0.09124 0.09672 0.32017 29 14 O 1S 0.09812 0.00000 0.02108 0.00000 0.00463 30 1PX 0.20814 0.00000 -0.12648 0.00000 0.01332 31 1PY 0.00000 -0.08165 0.00000 -0.02380 0.00000 32 1PZ -0.03900 0.00000 -0.22744 0.00000 -0.02726 33 15 H 1S -0.09236 -0.05073 -0.00894 -0.01461 -0.01135 34 16 H 1S -0.09236 0.05073 -0.00894 0.01461 -0.01135 35 17 H 1S 0.11611 0.00000 0.21451 0.00000 0.07516 16 17 18 19 20 O O O V V Eigenvalues -- -0.61036 -0.58301 -0.56428 -0.20209 -0.10254 1 1 C 1S 0.03578 -0.00488 -0.05773 0.02156 -0.03488 2 1PX -0.31717 -0.12657 -0.24319 -0.08622 0.05357 3 1PY -0.07173 -0.09066 0.40567 0.04967 0.03015 4 1PZ -0.17957 0.25652 0.17053 0.03776 -0.01882 5 2 C 1S 0.00000 0.00000 0.13952 -0.21706 -0.17112 6 1PX 0.00000 0.00000 0.08925 0.57672 0.46280 7 1PY 0.22939 0.56223 0.00000 0.00000 -0.00002 8 1PZ 0.00000 0.00000 -0.21541 0.22117 0.08522 9 3 C 1S -0.03578 0.00488 -0.05773 0.02156 -0.03488 10 1PX 0.31717 0.12657 -0.24319 -0.08622 0.05360 11 1PY -0.07173 -0.09066 -0.40567 -0.04967 -0.03014 12 1PZ 0.17957 -0.25652 0.17053 0.03776 -0.01885 13 4 H 1S 0.21188 -0.16814 0.07918 0.06376 0.04288 14 5 H 1S -0.21188 0.16814 0.07918 0.06376 0.04288 15 6 C 1S -0.03545 -0.00953 0.00904 -0.03963 -0.02719 16 1PX 0.39694 0.14054 0.15689 0.06755 0.03492 17 1PY -0.08086 0.10890 -0.25420 0.04365 0.02954 18 1PZ 0.19796 -0.31054 -0.12597 0.01437 0.01420 19 7 H 1S 0.23493 -0.18950 0.05141 -0.00108 -0.00193 20 8 H 1S 0.10566 0.23099 0.14473 0.02613 -0.00224 21 9 H 1S -0.12607 -0.00722 -0.24057 -0.01107 -0.00022 22 10 C 1S 0.03545 0.00953 0.00904 -0.03963 -0.02719 23 1PX -0.39694 -0.14054 0.15689 0.06755 0.03492 24 1PY -0.08086 0.10890 0.25420 -0.04365 -0.02954 25 1PZ -0.19796 0.31054 -0.12597 0.01437 0.01420 26 11 H 1S 0.12607 0.00722 -0.24057 -0.01107 -0.00021 27 12 H 1S -0.10566 -0.23099 0.14473 0.02613 -0.00224 28 13 H 1S -0.23493 0.18950 0.05141 -0.00108 -0.00193 29 14 O 1S 0.00000 0.00000 -0.05328 0.29650 -0.12080 30 1PX 0.00000 0.00000 -0.09197 0.14486 0.52730 31 1PY -0.05297 -0.07543 0.00000 0.00000 -0.00001 32 1PZ 0.00000 0.00000 -0.02815 0.41117 -0.13406 33 15 H 1S -0.03650 -0.05748 0.05582 -0.34769 0.45555 34 16 H 1S 0.03650 0.05748 0.05582 -0.34769 0.45554 35 17 H 1S 0.00000 0.00000 -0.09877 0.04250 0.05623 21 22 23 24 25 V V V V V Eigenvalues -- -0.10167 -0.06717 -0.05311 -0.03847 -0.01040 1 1 C 1S -0.07063 -0.03509 -0.18826 -0.32649 -0.14302 2 1PX 0.39728 -0.09151 0.33659 0.03043 -0.23999 3 1PY -0.17021 0.10304 0.11792 0.58384 -0.09072 4 1PZ -0.35738 0.06806 -0.28512 -0.04161 -0.24718 5 2 C 1S -0.00001 0.00000 0.48375 0.00000 -0.17158 6 1PX 0.00002 0.00000 0.33566 0.00000 0.11348 7 1PY 0.53459 -0.12725 0.00000 0.24411 0.00000 8 1PZ 0.00000 0.00000 -0.35198 0.00000 -0.28267 9 3 C 1S 0.07062 0.03509 -0.18826 0.32649 -0.14302 10 1PX -0.39727 0.09151 0.33659 -0.03043 -0.23999 11 1PY -0.17021 0.10304 -0.11792 0.58384 0.09072 12 1PZ 0.35738 -0.06806 -0.28512 0.04161 -0.24718 13 4 H 1S 0.01588 -0.00191 0.01690 -0.02045 -0.20193 14 5 H 1S -0.01587 0.00191 0.01690 0.02045 -0.20193 15 6 C 1S -0.00186 0.00844 -0.01857 -0.01285 0.15193 16 1PX -0.01479 -0.00932 0.02733 0.03051 -0.27381 17 1PY 0.00607 -0.00805 0.02652 0.03692 -0.18761 18 1PZ 0.01395 -0.00660 0.01586 0.01179 -0.14489 19 7 H 1S 0.01278 0.00204 0.02763 0.04122 0.04953 20 8 H 1S -0.07775 0.01624 -0.07873 -0.01522 0.02095 21 9 H 1S 0.05360 -0.02283 0.01431 -0.09596 0.00858 22 10 C 1S 0.00186 -0.00844 -0.01857 0.01285 0.15194 23 1PX 0.01479 0.00932 0.02733 -0.03051 -0.27381 24 1PY 0.00607 -0.00805 -0.02652 0.03692 0.18762 25 1PZ -0.01395 0.00660 0.01586 -0.01179 -0.14489 26 11 H 1S -0.05360 0.02283 0.01431 0.09596 0.00858 27 12 H 1S 0.07775 -0.01624 -0.07873 0.01522 0.02095 28 13 H 1S -0.01278 -0.00204 0.02763 -0.04122 0.04953 29 14 O 1S 0.00000 0.00000 0.03129 0.00000 0.00768 30 1PX 0.00002 0.00000 -0.08359 0.00000 0.01088 31 1PY 0.09718 0.53833 0.00000 -0.07564 0.00000 32 1PZ -0.00001 0.00000 0.05060 0.00000 0.04373 33 15 H 1S -0.15194 -0.56665 -0.06375 0.05543 -0.00967 34 16 H 1S 0.15198 0.56665 -0.06375 -0.05543 -0.00967 35 17 H 1S 0.00000 0.00000 -0.06261 0.00000 0.42984 26 27 28 29 30 V V V V V Eigenvalues -- 0.00361 0.00489 0.04187 0.04360 0.06855 1 1 C 1S 0.15638 0.29683 -0.30716 0.25879 -0.06623 2 1PX 0.15911 0.31414 0.07091 -0.15340 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0.01608 -0.04322 23 1PX 0.20320 -0.35002 -0.06782 0.00354 -0.01302 24 1PY -0.15335 0.25416 0.14410 0.04870 -0.19173 25 1PZ 0.09270 -0.16598 0.02960 0.06842 -0.39218 26 11 H 1S -0.02376 0.01757 0.08138 0.02123 -0.08176 27 12 H 1S -0.02715 0.05300 0.04774 0.04616 -0.26208 28 13 H 1S -0.01458 0.03882 -0.13887 -0.12830 0.44117 29 14 O 1S -0.01371 0.00000 -0.00444 0.00000 -0.00202 30 1PX -0.04100 0.00000 -0.02949 0.00000 -0.00403 31 1PY 0.00000 0.02683 0.00000 0.00730 0.00000 32 1PZ 0.01814 0.00000 0.01834 0.00000 0.00131 33 15 H 1S -0.02224 -0.01611 -0.01856 -0.00049 -0.00234 34 16 H 1S -0.02224 0.01611 -0.01856 0.00049 -0.00234 35 17 H 1S 0.61736 0.00000 0.15355 0.00000 0.01315 31 32 33 34 35 V V V V V Eigenvalues -- 0.07098 0.07244 0.07470 0.10480 0.11061 1 1 C 1S 0.03556 0.02984 0.02916 -0.01501 0.00083 2 1PX -0.04645 0.04465 -0.02419 -0.04660 0.06122 3 1PY 0.03691 -0.05376 0.08308 -0.03471 0.03738 4 1PZ -0.00442 -0.03637 -0.09469 -0.01696 0.04173 5 2 C 1S -0.01678 0.00000 0.00000 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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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97650 12 1PZ 0.00000 1.02296 13 4 H 1S 0.00000 0.00000 0.82069 14 5 H 1S 0.00000 0.00000 0.00000 0.82069 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.08021 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.08717 17 1PY 0.00000 1.13352 18 1PZ 0.00000 0.00000 1.17834 19 7 H 1S 0.00000 0.00000 0.00000 0.82479 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.80269 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.81784 22 10 C 1S 0.00000 1.08021 23 1PX 0.00000 0.00000 1.08717 24 1PY 0.00000 0.00000 0.00000 1.13352 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.17834 26 11 H 1S 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 O 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.81784 27 12 H 1S 0.00000 0.80269 28 13 H 1S 0.00000 0.00000 0.82479 29 14 O 1S 0.00000 0.00000 0.00000 1.79248 30 1PX 0.00000 0.00000 0.00000 0.00000 1.38250 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 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.38853 32 1PZ 0.00000 1.61565 33 15 H 1S 0.00000 0.00000 0.63814 34 16 H 1S 0.00000 0.00000 0.00000 0.63814 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80289 Gross orbital populations: 1 1 1 C 1S 1.09622 2 1PX 0.97668 3 1PY 0.97650 4 1PZ 1.02296 5 2 C 1S 1.15780 6 1PX 0.63708 7 1PY 1.26351 8 1PZ 1.04808 9 3 C 1S 1.09622 10 1PX 0.97668 11 1PY 0.97650 12 1PZ 1.02296 13 4 H 1S 0.82069 14 5 H 1S 0.82069 15 6 C 1S 1.08021 16 1PX 1.08717 17 1PY 1.13352 18 1PZ 1.17834 19 7 H 1S 0.82479 20 8 H 1S 0.80269 21 9 H 1S 0.81784 22 10 C 1S 1.08021 23 1PX 1.08717 24 1PY 1.13352 25 1PZ 1.17834 26 11 H 1S 0.81784 27 12 H 1S 0.80269 28 13 H 1S 0.82479 29 14 O 1S 1.79248 30 1PX 1.38250 31 1PY 1.38853 32 1PZ 1.61565 33 15 H 1S 0.63814 34 16 H 1S 0.63814 35 17 H 1S 0.80289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.072359 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.106481 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072359 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.820687 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820687 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.479227 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 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 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.824793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.802694 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817841 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.479227 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.817841 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824793 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.179158 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.638137 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.638137 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.802886 Mulliken charges: 1 1 C -0.072359 2 C -0.106481 3 C -0.072359 4 H 0.179313 5 H 0.179313 6 C -0.479227 7 H 0.175207 8 H 0.197306 9 H 0.182159 10 C -0.479227 11 H 0.182159 12 H 0.197306 13 H 0.175207 14 O -0.179158 15 H 0.361863 16 H 0.361863 17 H 0.197114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106955 2 C 0.090632 3 C 0.106955 6 C 0.075445 10 C 0.075445 14 O 0.544568 APT charges: 1 1 C 0.054026 2 C 0.092732 3 C 0.054026 4 H 0.165564 5 H 0.165564 6 C -0.664074 7 H 0.204311 8 H 0.243464 9 H 0.227925 10 C -0.664073 11 H 0.227925 12 H 0.243464 13 H 0.204311 14 O -0.474570 15 H 0.376348 16 H 0.376348 17 H 0.166707 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219590 2 C 0.259438 3 C 0.219590 6 C 0.011627 10 C 0.011627 14 O 0.278125 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3496 Y= 0.0000 Z= 1.6713 Tot= 6.5659 N-N= 1.665484920124D+02 E-N=-2.804698832501D+02 KE=-2.195773832090D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.414641 -0.920826 2 O -1.293693 -1.076998 3 O -1.099995 -0.969072 4 O -1.074023 -0.894507 5 O -0.959968 -0.727721 6 O -0.940152 -0.533905 7 O -0.889156 -0.525133 8 O -0.853189 -0.682401 9 O -0.793132 -0.502717 10 O -0.718604 -0.422402 11 O -0.704140 -0.503613 12 O -0.677632 -0.502577 13 O -0.671934 -0.473545 14 O -0.644667 -0.494233 15 O -0.626407 -0.495691 16 O -0.610358 -0.444574 17 O -0.583008 -0.410347 18 O -0.564275 -0.398609 19 V -0.202089 -0.219779 20 V -0.102537 -0.145652 21 V -0.101672 -0.215982 22 V -0.067171 -0.156026 23 V -0.053109 -0.192918 24 V -0.038468 -0.186860 25 V -0.010401 -0.210321 26 V 0.003614 -0.216669 27 V 0.004888 -0.180964 28 V 0.041869 -0.242559 29 V 0.043597 -0.246124 30 V 0.068550 -0.229750 31 V 0.070983 -0.231233 32 V 0.072441 -0.229032 33 V 0.074702 -0.226558 34 V 0.104796 -0.243837 35 V 0.110613 -0.238556 Total kinetic energy from orbitals=-2.195773832090D+01 Exact polarizability: 49.137 0.000 45.588 -3.938 0.000 33.267 Approx polarizability: 33.389 0.000 29.866 -2.450 0.000 23.515 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 --- -2.2309 -2.1593 -1.7633 -0.0068 0.1700 0.3548 Low frequencies --- 95.6882 102.1716 139.2328 Diagonal vibrational polarizability: 11.0682469 100.8875886 13.3764665 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 95.6881 102.1716 139.2328 Red. masses -- 1.0330 1.0255 1.1306 Frc consts -- 0.0056 0.0063 0.0129 IR Inten -- 0.2749 0.1603 59.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 1 0.00 0.02 0.02 0.01 0.00 0.00 0.03 0.02 0.00 5 1 0.00 0.02 -0.02 0.01 0.00 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.03 -0.01 0.02 0.01 0.01 0.00 0.02 7 1 -0.28 0.21 0.24 0.25 -0.19 -0.20 0.00 -0.02 0.02 8 1 0.17 -0.34 0.19 -0.17 0.37 -0.13 0.01 0.01 0.03 9 1 0.11 0.12 -0.34 -0.14 -0.11 0.38 0.01 0.00 0.04 10 6 0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.01 0.00 -0.02 11 1 -0.11 0.12 0.34 -0.14 0.11 0.38 -0.01 0.00 -0.04 12 1 -0.17 -0.34 -0.19 -0.17 -0.37 -0.13 -0.01 0.01 -0.03 13 1 0.28 0.21 -0.24 0.25 0.19 -0.20 0.00 -0.02 -0.02 14 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.08 0.00 15 1 0.00 -0.02 0.00 0.00 0.00 -0.02 0.17 0.34 -0.59 16 1 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.17 0.34 0.59 17 1 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 201.9695 203.6635 247.8144 Red. masses -- 2.7420 2.5073 3.0043 Frc consts -- 0.0659 0.0613 0.1087 IR Inten -- 13.5128 0.9132 10.5404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.06 0.01 -0.03 -0.06 0.00 0.16 2 6 0.00 0.14 0.00 0.08 0.00 -0.03 -0.01 0.00 0.19 3 6 -0.03 0.12 0.00 0.06 -0.01 -0.03 -0.06 0.00 0.16 4 1 0.07 0.16 0.01 0.07 -0.08 -0.09 -0.18 -0.04 0.19 5 1 -0.07 0.16 -0.01 0.07 0.08 -0.09 -0.18 0.04 0.19 6 6 0.14 -0.01 -0.02 -0.11 0.21 0.01 0.02 0.08 -0.10 7 1 0.15 -0.10 -0.06 -0.16 0.37 0.10 0.16 0.21 -0.11 8 1 0.11 -0.08 -0.06 -0.04 0.27 0.10 -0.10 0.00 -0.25 9 1 0.27 0.01 0.04 -0.30 0.19 -0.14 0.04 0.11 -0.19 10 6 -0.14 -0.01 0.02 -0.11 -0.21 0.01 0.02 -0.08 -0.10 11 1 -0.27 0.01 -0.04 -0.30 -0.19 -0.14 0.04 -0.11 -0.19 12 1 -0.11 -0.08 0.06 -0.04 -0.27 0.10 -0.10 0.00 -0.25 13 1 -0.15 -0.10 0.06 -0.16 -0.37 0.10 0.16 -0.21 -0.11 14 8 0.00 -0.22 0.00 0.05 0.00 0.05 0.10 0.00 -0.16 15 1 -0.27 -0.41 0.03 0.07 0.00 0.07 -0.03 0.00 -0.32 16 1 0.27 -0.41 -0.03 0.07 0.00 0.07 -0.03 0.00 -0.32 17 1 0.00 0.22 0.00 0.13 0.00 -0.03 -0.20 0.00 0.18 7 8 9 A A A Frequencies -- 304.2806 421.9928 520.8662 Red. masses -- 2.1256 4.1782 2.8782 Frc consts -- 0.1160 0.4384 0.4601 IR Inten -- 0.0238 0.0176 4.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.13 0.12 0.00 0.10 0.20 -0.12 0.07 2 6 0.00 0.17 0.00 -0.14 0.00 -0.12 0.00 -0.04 0.00 3 6 -0.06 -0.05 0.13 0.12 0.00 0.10 -0.20 -0.12 -0.07 4 1 0.23 -0.14 -0.25 0.26 -0.08 -0.02 0.26 -0.07 0.05 5 1 -0.23 -0.14 0.25 0.26 0.08 -0.02 -0.26 -0.07 -0.05 6 6 -0.07 -0.03 0.09 0.14 0.11 -0.03 0.10 0.12 0.02 7 1 -0.19 -0.08 0.12 0.27 0.21 -0.05 0.18 0.37 0.09 8 1 0.05 0.10 0.25 0.04 0.08 -0.16 0.08 0.28 0.03 9 1 -0.19 -0.08 0.13 0.12 0.11 -0.10 -0.20 0.07 -0.12 10 6 0.07 -0.03 -0.09 0.14 -0.11 -0.03 -0.10 0.12 -0.02 11 1 0.19 -0.08 -0.13 0.12 -0.11 -0.10 0.20 0.07 0.12 12 1 -0.05 0.10 -0.25 0.04 -0.08 -0.16 -0.08 0.28 -0.03 13 1 0.19 -0.08 -0.12 0.27 -0.21 -0.05 -0.18 0.37 -0.09 14 8 0.00 0.00 0.00 -0.32 0.00 0.01 0.00 -0.03 0.00 15 1 -0.12 -0.09 0.01 -0.20 -0.01 0.17 -0.03 -0.05 -0.01 16 1 0.12 -0.09 -0.01 -0.20 0.01 0.17 0.03 -0.05 0.01 17 1 0.00 0.46 0.00 -0.26 0.00 -0.12 0.00 -0.14 0.00 10 11 12 A A A Frequencies -- 775.9119 805.3658 826.0167 Red. masses -- 3.4044 2.0072 3.2210 Frc consts -- 1.2076 0.7671 1.2948 IR Inten -- 19.9431 0.8782 41.9380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.22 0.04 -0.06 -0.07 0.15 0.01 0.02 -0.08 2 6 0.14 0.00 -0.17 0.00 0.14 0.00 0.29 0.00 0.18 3 6 -0.15 -0.22 0.04 0.06 -0.07 -0.15 0.01 -0.02 -0.08 4 1 -0.01 0.13 -0.04 -0.01 0.02 0.15 -0.34 0.18 0.19 5 1 -0.01 -0.13 -0.04 0.01 0.02 -0.15 -0.34 -0.18 0.19 6 6 0.03 0.10 0.05 -0.04 -0.04 0.03 0.04 0.02 0.00 7 1 0.03 -0.13 -0.06 0.19 0.17 0.01 -0.15 -0.07 0.05 8 1 -0.04 -0.16 -0.08 -0.22 -0.13 -0.21 0.18 0.15 0.21 9 1 0.46 0.19 0.18 -0.07 -0.01 -0.12 -0.07 -0.03 0.07 10 6 0.03 -0.10 0.05 0.04 -0.04 -0.03 0.04 -0.02 0.00 11 1 0.46 -0.19 0.18 0.07 -0.01 0.12 -0.07 0.03 0.07 12 1 -0.04 0.16 -0.08 0.22 -0.13 0.21 0.18 -0.15 0.21 13 1 0.03 0.13 -0.06 -0.19 0.17 -0.01 -0.15 0.07 0.05 14 8 0.00 0.00 -0.01 0.00 0.03 0.00 -0.21 0.00 -0.06 15 1 0.07 0.00 0.05 -0.24 -0.06 -0.13 -0.23 -0.05 -0.14 16 1 0.07 0.00 0.05 0.24 -0.06 0.13 -0.23 0.05 -0.14 17 1 0.20 0.00 -0.14 0.00 0.56 0.00 -0.07 0.00 0.13 13 14 15 A A A Frequencies -- 926.9934 927.0486 966.1039 Red. masses -- 1.3011 1.2410 1.1029 Frc consts -- 0.6587 0.6284 0.6065 IR Inten -- 10.2830 61.8805 14.2974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 2 6 0.00 0.15 0.00 0.10 0.00 0.05 0.00 0.03 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 4 1 -0.08 0.01 0.05 0.36 -0.34 -0.35 0.35 -0.19 -0.28 5 1 0.08 0.01 -0.05 0.36 0.34 -0.35 -0.35 -0.19 0.28 6 6 -0.01 -0.04 -0.03 -0.04 -0.03 0.00 -0.03 0.02 0.05 7 1 -0.07 0.00 0.02 0.02 -0.04 -0.04 0.16 0.02 -0.05 8 1 0.02 0.05 0.04 -0.09 -0.11 -0.09 -0.18 -0.20 -0.19 9 1 -0.14 -0.07 -0.02 0.05 0.00 -0.01 0.22 0.09 0.01 10 6 0.01 -0.04 0.03 -0.04 0.03 0.00 0.03 0.02 -0.05 11 1 0.14 -0.07 0.02 0.05 0.00 -0.01 -0.22 0.09 -0.01 12 1 -0.02 0.05 -0.04 -0.09 0.11 -0.09 0.18 -0.20 0.19 13 1 0.07 0.00 -0.02 0.02 0.04 -0.04 -0.16 0.02 0.05 14 8 0.00 0.02 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 15 1 -0.24 -0.06 -0.14 -0.16 0.01 -0.25 0.07 0.01 0.05 16 1 0.24 -0.06 0.14 -0.16 -0.01 -0.25 -0.07 0.01 -0.05 17 1 0.00 -0.85 0.00 0.06 0.00 0.05 0.00 -0.33 0.00 16 17 18 A A A Frequencies -- 970.3259 1009.8044 1040.9176 Red. masses -- 1.5725 1.2419 1.3625 Frc consts -- 0.8723 0.7461 0.8698 IR Inten -- 36.9165 69.1230 59.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01 0.06 -0.05 2 6 -0.12 0.00 0.02 0.01 0.00 -0.05 0.00 0.01 0.00 3 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.03 0.01 0.06 0.05 4 1 -0.02 -0.04 -0.04 0.00 0.26 0.10 0.10 0.22 -0.01 5 1 -0.02 0.04 -0.04 0.00 -0.26 0.10 -0.10 0.22 0.01 6 6 0.05 0.07 -0.04 0.02 -0.03 0.05 0.01 -0.09 0.02 7 1 -0.21 -0.20 -0.01 0.24 0.27 0.06 0.21 0.31 0.08 8 1 0.22 0.11 0.20 -0.12 0.01 -0.13 -0.11 0.08 -0.11 9 1 0.14 0.04 0.17 -0.16 -0.03 -0.16 -0.32 -0.11 -0.22 10 6 0.05 -0.07 -0.04 0.02 0.03 0.05 -0.01 -0.09 -0.02 11 1 0.14 -0.04 0.17 -0.16 0.03 -0.16 0.32 -0.11 0.22 12 1 0.22 -0.11 0.20 -0.12 -0.01 -0.13 0.11 0.08 0.11 13 1 -0.21 0.20 -0.01 0.24 -0.27 0.06 -0.21 0.31 -0.08 14 8 0.05 0.00 0.10 0.01 0.00 0.07 0.00 -0.03 0.00 15 1 -0.21 0.06 -0.43 -0.19 0.04 -0.39 0.24 0.06 0.14 16 1 -0.21 -0.06 -0.43 -0.19 -0.04 -0.39 -0.24 0.06 -0.14 17 1 -0.12 0.00 0.02 0.09 0.00 -0.05 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 1053.1809 1086.0046 1146.5239 Red. masses -- 1.6030 1.6969 1.5429 Frc consts -- 1.0476 1.1792 1.1950 IR Inten -- 54.9227 0.5180 0.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.06 0.11 -0.03 -0.09 0.01 -0.05 0.06 2 6 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.16 0.00 3 6 0.09 0.06 -0.06 -0.11 -0.03 0.09 -0.01 -0.05 -0.06 4 1 -0.17 0.09 0.14 -0.32 0.27 0.29 -0.05 0.04 0.12 5 1 -0.17 -0.09 0.14 0.32 0.27 -0.29 0.05 0.04 -0.12 6 6 -0.08 0.05 0.05 -0.07 0.02 0.05 -0.01 0.02 -0.03 7 1 0.09 -0.11 -0.10 0.16 -0.02 -0.08 -0.12 -0.12 -0.03 8 1 -0.21 -0.30 -0.21 -0.18 -0.22 -0.17 0.05 -0.04 0.05 9 1 0.41 0.16 0.08 0.23 0.11 -0.03 0.02 0.00 0.08 10 6 -0.08 -0.05 0.05 0.07 0.02 -0.05 0.01 0.02 0.03 11 1 0.41 -0.16 0.08 -0.23 0.11 0.03 -0.02 0.00 -0.08 12 1 -0.21 0.30 -0.21 0.18 -0.22 0.17 -0.05 -0.04 -0.05 13 1 0.09 0.11 -0.10 -0.16 -0.02 0.08 0.12 -0.12 0.03 14 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 15 1 -0.05 0.01 -0.07 -0.02 -0.01 -0.02 0.54 0.12 0.33 16 1 -0.05 -0.01 -0.07 0.02 -0.01 0.02 -0.54 0.12 -0.33 17 1 -0.06 0.00 0.02 0.00 -0.07 0.00 0.00 -0.05 0.00 22 23 24 A A A Frequencies -- 1156.6420 1181.8333 1187.4663 Red. masses -- 1.4759 1.5234 1.7500 Frc consts -- 1.1633 1.2537 1.4539 IR Inten -- 1.0345 1.0878 5.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 0.07 0.03 0.05 -0.08 0.00 -0.11 2 6 0.09 0.00 -0.10 0.00 -0.05 0.00 -0.02 0.00 0.12 3 6 0.04 -0.03 0.05 -0.07 0.03 -0.05 -0.08 0.00 -0.11 4 1 -0.07 0.01 0.08 0.47 0.41 0.04 0.23 0.06 -0.20 5 1 -0.07 -0.01 0.08 -0.47 0.41 -0.04 0.23 -0.06 -0.20 6 6 -0.05 -0.04 -0.03 -0.09 -0.02 -0.08 0.06 0.03 0.06 7 1 -0.09 -0.06 -0.01 -0.16 -0.18 -0.09 0.13 0.12 0.04 8 1 -0.02 -0.03 -0.01 0.01 -0.07 0.02 -0.04 0.06 -0.05 9 1 -0.07 -0.04 0.00 -0.05 -0.03 0.01 0.08 0.06 -0.06 10 6 -0.05 0.04 -0.03 0.09 -0.02 0.08 0.06 -0.03 0.06 11 1 -0.07 0.04 0.00 0.05 -0.03 -0.01 0.08 -0.06 -0.06 12 1 -0.02 0.03 -0.01 -0.01 -0.07 -0.02 -0.04 -0.06 -0.05 13 1 -0.09 0.06 -0.01 0.16 -0.18 0.09 0.13 -0.12 0.04 14 8 0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 -0.01 15 1 0.07 0.05 -0.09 -0.07 -0.02 -0.04 0.10 -0.03 0.18 16 1 0.07 -0.05 -0.09 0.07 -0.02 0.04 0.10 0.03 0.18 17 1 -0.92 0.00 -0.12 0.00 0.06 0.00 -0.73 0.00 0.09 25 26 27 A A A Frequencies -- 1218.1035 1221.8349 1223.7443 Red. masses -- 1.0528 1.0913 1.0623 Frc consts -- 0.9203 0.9599 0.9373 IR Inten -- 102.1509 66.6238 0.6423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.02 2 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 3 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 4 1 0.02 0.02 0.01 -0.16 -0.18 -0.02 -0.01 -0.06 -0.02 5 1 -0.02 0.02 -0.01 -0.16 0.18 -0.02 0.01 -0.06 0.02 6 6 0.01 -0.04 0.01 0.00 -0.04 0.04 -0.03 -0.01 0.03 7 1 -0.31 -0.01 0.15 -0.01 -0.15 -0.03 0.23 -0.29 -0.23 8 1 -0.21 0.42 -0.19 -0.07 0.42 -0.01 0.12 0.19 0.21 9 1 0.30 0.10 -0.14 0.22 0.14 -0.40 0.03 0.11 -0.45 10 6 -0.01 -0.04 -0.01 0.00 0.04 0.04 0.03 -0.01 -0.03 11 1 -0.30 0.10 0.14 0.22 -0.14 -0.40 -0.03 0.11 0.45 12 1 0.21 0.42 0.19 -0.07 -0.42 -0.01 -0.12 0.19 -0.21 13 1 0.31 -0.01 -0.15 -0.01 0.15 -0.03 -0.23 -0.29 0.23 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.01 16 1 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1234.8774 1235.7754 1297.8311 Red. masses -- 1.0785 1.0577 2.3801 Frc consts -- 0.9690 0.9517 2.3620 IR Inten -- 47.9301 24.6516 18.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.14 0.12 0.08 2 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 3 6 0.00 0.01 0.02 -0.01 -0.01 -0.02 -0.14 0.12 -0.08 4 1 0.32 0.36 0.06 -0.26 -0.30 -0.06 -0.25 -0.50 -0.10 5 1 0.32 -0.36 0.06 -0.26 0.30 -0.06 0.25 -0.50 0.10 6 6 -0.05 0.01 -0.01 0.00 0.03 0.03 -0.10 -0.09 -0.05 7 1 0.14 -0.28 -0.22 0.38 -0.05 -0.17 0.08 0.22 0.03 8 1 0.14 0.00 0.19 0.19 -0.21 0.21 0.04 0.02 0.09 9 1 -0.04 0.06 -0.24 -0.17 -0.02 -0.09 0.11 -0.04 0.14 10 6 -0.05 -0.01 -0.01 0.00 -0.03 0.03 0.10 -0.09 0.05 11 1 -0.04 -0.06 -0.24 -0.17 0.02 -0.09 -0.11 -0.04 -0.14 12 1 0.14 0.00 0.19 0.19 0.21 0.21 -0.04 0.02 -0.09 13 1 0.14 0.28 -0.22 0.38 0.05 -0.17 -0.08 0.22 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.04 0.01 0.02 16 1 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.02 17 1 0.02 0.00 0.02 -0.05 0.00 -0.02 0.00 0.12 0.00 31 32 33 A A A Frequencies -- 1320.9475 1322.5493 1443.8305 Red. masses -- 1.1758 1.2380 1.2514 Frc consts -- 1.2088 1.2759 1.5370 IR Inten -- 50.2974 142.4099 75.3314 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 0.01 0.02 0.00 0.04 0.07 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 0.02 3 6 -0.05 0.04 -0.02 0.01 -0.02 0.00 0.04 -0.07 -0.01 4 1 -0.09 -0.17 -0.02 0.03 0.04 -0.01 -0.01 0.00 -0.01 5 1 0.09 -0.17 0.02 0.03 -0.04 -0.01 -0.01 0.00 -0.01 6 6 0.04 0.02 0.03 -0.07 -0.06 -0.04 -0.01 -0.01 0.00 7 1 -0.24 -0.32 -0.01 0.25 0.38 0.02 -0.01 -0.01 0.00 8 1 -0.19 -0.18 -0.27 0.17 0.17 0.26 -0.02 -0.03 -0.03 9 1 -0.35 -0.06 -0.17 0.34 0.03 0.19 -0.06 -0.01 -0.02 10 6 -0.04 0.02 -0.03 -0.07 0.06 -0.04 -0.01 0.01 0.00 11 1 0.35 -0.06 0.17 0.34 -0.03 0.19 -0.06 0.01 -0.02 12 1 0.19 -0.18 0.27 0.17 -0.17 0.26 -0.02 0.03 -0.03 13 1 0.24 -0.32 0.01 0.25 -0.38 0.02 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 15 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.53 -0.39 0.22 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.53 0.39 0.22 17 1 0.00 0.04 0.00 -0.01 0.00 0.01 -0.08 0.00 0.01 34 35 36 A A A Frequencies -- 1491.9888 2467.3264 2550.2848 Red. masses -- 3.7951 1.0729 1.0340 Frc consts -- 4.9775 3.8482 3.9623 IR Inten -- 26.7513 415.1439 370.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.27 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.16 0.00 0.18 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.14 -0.27 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.03 -0.07 0.00 0.00 -0.01 0.01 -0.01 0.01 5 1 0.00 -0.03 -0.07 0.00 0.00 0.01 0.01 0.01 0.01 6 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 -0.10 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.19 -0.04 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 0.04 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.08 0.10 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.06 0.00 0.00 0.00 0.07 0.00 0.03 0.00 -0.02 15 1 0.40 0.31 -0.12 0.36 -0.54 -0.28 -0.32 0.59 0.20 16 1 0.40 -0.31 -0.12 -0.36 -0.54 0.28 -0.32 -0.59 0.20 17 1 0.09 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 -0.10 37 38 39 A A A Frequencies -- 2666.0390 2669.3983 2676.7330 Red. masses -- 1.0840 1.0851 1.0816 Frc consts -- 4.5396 4.5556 4.5661 IR Inten -- 3.1635 214.4349 67.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 1 -0.04 0.05 -0.09 0.03 -0.04 0.07 0.10 -0.12 0.22 5 1 0.04 0.05 0.09 0.03 0.04 0.07 -0.10 -0.12 -0.22 6 6 0.03 0.00 -0.05 -0.03 0.01 0.05 0.03 -0.05 0.01 7 1 0.14 -0.12 0.24 -0.11 0.10 -0.19 -0.16 0.14 -0.37 8 1 -0.46 -0.06 0.36 0.45 0.06 -0.36 -0.04 -0.03 0.05 9 1 -0.05 0.23 0.03 0.07 -0.29 -0.04 -0.13 0.46 0.12 10 6 -0.03 0.00 0.05 -0.03 -0.01 0.05 -0.03 -0.05 -0.01 11 1 0.05 0.23 -0.03 0.07 0.29 -0.04 0.13 0.46 -0.12 12 1 0.46 -0.06 -0.36 0.45 -0.06 -0.36 0.04 -0.03 -0.05 13 1 -0.14 -0.12 -0.24 -0.11 -0.10 -0.19 0.16 0.14 0.37 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2679.9502 2699.6089 2704.9926 Red. masses -- 1.0827 1.0722 1.0714 Frc consts -- 4.5814 4.6039 4.6190 IR Inten -- 11.3958 147.2777 52.8603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.02 -0.04 -0.01 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 3 6 -0.01 0.00 -0.01 0.02 0.02 0.04 -0.01 -0.01 -0.02 4 1 0.09 -0.10 0.19 0.26 -0.28 0.52 0.16 -0.17 0.32 5 1 0.09 0.10 0.19 -0.26 -0.28 -0.52 0.16 0.17 0.32 6 6 0.02 -0.05 0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 7 1 -0.18 0.16 -0.40 0.08 -0.07 0.17 0.06 -0.05 0.12 8 1 0.02 -0.02 0.00 -0.07 0.00 0.05 -0.02 0.00 0.01 9 1 -0.13 0.44 0.12 0.05 -0.17 -0.05 0.02 -0.07 -0.02 10 6 0.02 0.05 0.02 0.01 0.02 0.02 -0.01 -0.01 -0.01 11 1 -0.13 -0.44 0.12 -0.05 -0.17 0.05 0.02 0.07 -0.02 12 1 0.02 0.02 0.00 0.07 0.00 -0.05 -0.02 0.00 0.01 13 1 -0.18 -0.16 -0.40 -0.08 -0.07 -0.17 0.06 0.05 0.12 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.05 -0.02 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.05 -0.02 17 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 -0.79 43 44 45 A A A Frequencies -- 2715.5601 2779.5792 2782.6204 Red. masses -- 1.0765 1.0323 1.0326 Frc consts -- 4.6774 4.6989 4.7108 IR Inten -- 334.9198 48.5231 63.2032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.21 -0.23 0.43 0.01 -0.01 0.02 0.00 0.00 -0.01 5 1 0.21 0.23 0.43 -0.01 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 7 1 0.05 -0.04 0.10 0.16 -0.17 0.36 -0.16 0.17 -0.36 8 1 -0.07 0.00 0.05 0.29 0.03 -0.25 -0.29 -0.03 0.25 9 1 0.03 -0.10 -0.03 -0.12 0.38 0.08 0.12 -0.38 -0.08 10 6 0.00 -0.01 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 11 1 0.03 0.10 -0.03 0.12 0.38 -0.08 0.12 0.38 -0.08 12 1 -0.07 0.00 0.05 -0.29 0.03 0.25 -0.29 0.03 0.25 13 1 0.05 0.04 0.10 -0.16 -0.17 -0.36 -0.16 -0.17 -0.36 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 17 1 -0.02 0.00 0.60 0.00 0.00 0.00 0.00 0.00 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 87.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 424.32320 613.39040 911.21344 X 1.00000 0.00000 -0.00237 Y 0.00000 1.00000 0.00000 Z 0.00237 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20412 0.14121 0.09505 Rotational constants (GHZ): 4.25322 2.94224 1.98059 Zero-point vibrational energy 357093.6 (Joules/Mol) 85.34743 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.67 147.00 200.32 290.59 293.03 (Kelvin) 356.55 437.79 607.15 749.41 1116.36 1158.74 1188.45 1333.74 1333.81 1390.01 1396.08 1452.88 1497.65 1515.29 1562.52 1649.59 1664.15 1700.39 1708.50 1752.58 1757.95 1760.69 1776.71 1778.00 1867.29 1900.55 1902.85 2077.35 2146.64 3549.93 3669.29 3835.83 3840.66 3851.22 3855.85 3884.13 3891.88 3907.08 3999.19 4003.57 Zero-point correction= 0.136010 (Hartree/Particle) Thermal correction to Energy= 0.144225 Thermal correction to Enthalpy= 0.145170 Thermal correction to Gibbs Free Energy= 0.103949 Sum of electronic and zero-point Energies= 0.351718 Sum of electronic and thermal Energies= 0.359934 Sum of electronic and thermal Enthalpies= 0.360878 Sum of electronic and thermal Free Energies= 0.319658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.503 28.968 86.756 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.306 Rotational 0.889 2.981 26.964 Vibrational 88.725 23.007 20.486 Vibration 1 0.603 1.952 3.540 Vibration 2 0.604 1.947 3.412 Vibration 3 0.615 1.914 2.814 Vibration 4 0.639 1.837 2.115 Vibration 5 0.639 1.835 2.100 Vibration 6 0.661 1.766 1.746 Vibration 7 0.695 1.666 1.393 Vibration 8 0.784 1.422 0.885 Vibration 9 0.876 1.204 0.608 Q Log10(Q) Ln(Q) Total Bot 0.153738D-47 -47.813219 -110.094005 Total V=0 0.558220D+15 14.746806 33.955775 Vib (Bot) 0.276101D-60 -60.558932 -139.442095 Vib (Bot) 1 0.214651D+01 0.331732 0.763842 Vib (Bot) 2 0.200781D+01 0.302722 0.697042 Vib (Bot) 3 0.146070D+01 0.164562 0.378917 Vib (Bot) 4 0.986508D+00 -0.005899 -0.013583 Vib (Bot) 5 0.977661D+00 -0.009812 -0.022592 Vib (Bot) 6 0.788385D+00 -0.103262 -0.237769 Vib (Bot) 7 0.623491D+00 -0.205170 -0.472421 Vib (Bot) 8 0.415461D+00 -0.381470 -0.878366 Vib (Bot) 9 0.309649D+00 -0.509130 -1.172316 Vib (V=0) 0.100252D+03 2.001092 4.607685 Vib (V=0) 1 0.270397D+01 0.432002 0.994722 Vib (V=0) 2 0.256913D+01 0.409785 0.943566 Vib (V=0) 3 0.204391D+01 0.310461 0.714864 Vib (V=0) 4 0.160598D+01 0.205741 0.473736 Vib (V=0) 5 0.159810D+01 0.203604 0.468815 Vib (V=0) 6 0.143357D+01 0.156418 0.360167 Vib (V=0) 7 0.129921D+01 0.113680 0.261758 Vib (V=0) 8 0.115008D+01 0.060729 0.139834 Vib (V=0) 9 0.108812D+01 0.036676 0.084449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.319404D+08 7.504340 17.279382 Rotational 0.174330D+06 5.241373 12.068708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021162 0.000033999 0.000030895 2 6 -0.000000020 -0.000042128 -0.000057175 3 6 0.000021221 0.000034140 0.000030958 4 1 0.000002596 -0.000006772 -0.000007348 5 1 -0.000002615 -0.000006799 -0.000007353 6 6 0.000014302 -0.000029595 -0.000017903 7 1 0.000000215 0.000006899 0.000006337 8 1 -0.000002801 0.000008859 -0.000000989 9 1 -0.000008527 0.000002020 0.000003072 10 6 -0.000014371 -0.000029664 -0.000017973 11 1 0.000008556 0.000002022 0.000003093 12 1 0.000002803 0.000008867 -0.000000977 13 1 -0.000000201 0.000006915 0.000006352 14 8 -0.000000137 -0.000001968 0.000021383 15 1 -0.000002638 -0.000000179 -0.000001013 16 1 0.000002771 -0.000000255 -0.000000947 17 1 0.000000009 0.000013641 0.000009589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057175 RMS 0.000016850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017115 RMS 0.000006202 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00042 0.00049 0.00084 0.01479 0.01606 Eigenvalues --- 0.01763 0.02087 0.02129 0.02725 0.03423 Eigenvalues --- 0.03519 0.03573 0.03625 0.03917 0.05502 Eigenvalues --- 0.05570 0.06496 0.07390 0.10242 0.10421 Eigenvalues --- 0.10598 0.11214 0.11955 0.12456 0.12512 Eigenvalues --- 0.12705 0.13550 0.15150 0.18485 0.21002 Eigenvalues --- 0.22124 0.22333 0.25385 0.25455 0.25498 Eigenvalues --- 0.25651 0.25711 0.26120 0.26168 0.27704 Eigenvalues --- 0.28135 0.29815 0.35468 0.43569 0.45542 Angle between quadratic step and forces= 56.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021041 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86969 0.00000 0.00000 0.00001 0.00001 2.86970 R2 2.90484 0.00001 0.00000 0.00007 0.00007 2.90491 R3 2.09191 0.00001 0.00000 0.00005 0.00005 2.09195 R4 2.82835 -0.00001 0.00000 -0.00009 -0.00009 2.82826 R5 2.86969 0.00000 0.00000 0.00001 0.00001 2.86970 R6 2.88903 0.00000 0.00000 -0.00016 -0.00016 2.88887 R7 2.04932 0.00001 0.00000 0.00009 0.00009 2.04940 R8 2.09191 0.00001 0.00000 0.00005 0.00005 2.09195 R9 2.82835 -0.00001 0.00000 -0.00010 -0.00010 2.82826 R10 2.07664 0.00001 0.00000 0.00004 0.00004 2.07667 R11 2.09048 0.00001 0.00000 0.00004 0.00004 2.09051 R12 2.08113 0.00001 0.00000 0.00003 0.00003 2.08116 R13 2.08113 0.00001 0.00000 0.00003 0.00003 2.08116 R14 2.09048 0.00001 0.00000 0.00004 0.00004 2.09051 R15 2.07664 0.00001 0.00000 0.00004 0.00004 2.07667 R16 1.95886 0.00000 0.00000 0.00002 0.00002 1.95888 R17 1.95886 0.00000 0.00000 0.00002 0.00002 1.95888 A1 2.05529 -0.00001 0.00000 -0.00009 -0.00009 2.05521 A2 2.07654 0.00001 0.00000 0.00007 0.00007 2.07661 A3 2.01563 0.00000 0.00000 -0.00015 -0.00015 2.01548 A4 2.14832 0.00000 0.00000 0.00011 0.00011 2.14843 A5 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A6 1.92669 0.00002 0.00000 0.00034 0.00034 1.92703 A7 2.23227 -0.00001 0.00000 -0.00036 -0.00036 2.23192 A8 1.92669 0.00002 0.00000 0.00034 0.00034 1.92703 A9 2.23227 -0.00001 0.00000 -0.00036 -0.00036 2.23192 A10 1.93303 -0.00001 0.00000 0.00004 0.00004 1.93307 A11 2.01563 0.00000 0.00000 -0.00015 -0.00015 2.01548 A12 2.14832 0.00000 0.00000 0.00011 0.00011 2.14843 A13 2.05529 -0.00001 0.00000 -0.00009 -0.00009 2.05521 A14 2.07654 0.00001 0.00000 0.00007 0.00007 2.07661 A15 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A16 1.99235 0.00000 0.00000 0.00004 0.00004 1.99239 A17 1.92859 0.00001 0.00000 0.00006 0.00006 1.92865 A18 1.95846 0.00000 0.00000 0.00006 0.00006 1.95852 A19 1.84977 -0.00001 0.00000 -0.00008 -0.00008 1.84968 A20 1.87175 0.00000 0.00000 -0.00004 -0.00004 1.87171 A21 1.85453 0.00000 0.00000 -0.00006 -0.00006 1.85448 A22 1.95846 0.00000 0.00000 0.00006 0.00006 1.95852 A23 1.92859 0.00001 0.00000 0.00006 0.00006 1.92865 A24 1.99235 0.00000 0.00000 0.00004 0.00004 1.99239 A25 1.85453 0.00000 0.00000 -0.00006 -0.00006 1.85448 A26 1.87175 0.00000 0.00000 -0.00004 -0.00004 1.87171 A27 1.84977 -0.00001 0.00000 -0.00008 -0.00008 1.84968 A28 1.86802 0.00000 0.00000 -0.00002 -0.00002 1.86800 A29 1.86802 0.00000 0.00000 -0.00002 -0.00002 1.86800 A30 1.77387 0.00000 0.00000 0.00004 0.00004 1.77390 D1 0.03789 -0.00001 0.00000 -0.00039 -0.00039 0.03750 D2 -2.40936 -0.00001 0.00000 -0.00051 -0.00051 -2.40987 D3 2.51168 -0.00001 0.00000 -0.00034 -0.00034 2.51133 D4 0.06443 0.00000 0.00000 -0.00046 -0.00046 0.06397 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.52524 0.00000 0.00000 0.00000 0.00000 2.52524 D7 -2.52524 0.00000 0.00000 0.00000 0.00000 -2.52524 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.57939 0.00000 0.00000 0.00025 0.00025 0.57964 D10 2.66211 0.00000 0.00000 0.00021 0.00021 2.66232 D11 -1.55475 0.00000 0.00000 0.00022 0.00022 -1.55453 D12 -0.65544 0.00000 0.00000 0.00019 0.00019 -0.65525 D13 1.42728 0.00000 0.00000 0.00016 0.00016 1.42743 D14 -2.78958 0.00000 0.00000 0.00016 0.00016 -2.78942 D15 3.08619 0.00000 0.00000 0.00025 0.00025 3.08644 D16 -1.11428 0.00000 0.00000 0.00021 0.00021 -1.11407 D17 0.95205 0.00000 0.00000 0.00022 0.00022 0.95227 D18 -0.03789 0.00001 0.00000 0.00039 0.00039 -0.03750 D19 -2.51168 0.00001 0.00000 0.00034 0.00034 -2.51133 D20 2.40936 0.00001 0.00000 0.00051 0.00051 2.40987 D21 -0.06443 0.00000 0.00000 0.00046 0.00046 -0.06397 D22 -1.62588 0.00001 0.00000 0.00011 0.00011 -1.62577 D23 2.76666 0.00000 0.00000 0.00008 0.00008 2.76675 D24 -2.76666 0.00000 0.00000 -0.00009 -0.00009 -2.76675 D25 1.62588 -0.00001 0.00000 -0.00011 -0.00011 1.62577 D26 0.94532 0.00000 0.00000 0.00001 0.00001 0.94533 D27 -0.94532 0.00000 0.00000 -0.00001 -0.00001 -0.94533 D28 2.78958 0.00000 0.00000 -0.00016 -0.00016 2.78942 D29 -1.42728 0.00000 0.00000 -0.00016 -0.00016 -1.42743 D30 0.65544 0.00000 0.00000 -0.00019 -0.00019 0.65525 D31 1.55475 0.00000 0.00000 -0.00022 -0.00022 1.55453 D32 -2.66211 0.00000 0.00000 -0.00021 -0.00021 -2.66232 D33 -0.57939 0.00000 0.00000 -0.00025 -0.00025 -0.57964 D34 -0.95205 0.00000 0.00000 -0.00022 -0.00022 -0.95227 D35 1.11428 0.00000 0.00000 -0.00021 -0.00021 1.11407 D36 -3.08619 0.00000 0.00000 -0.00025 -0.00025 -3.08644 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.708710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,4) 1.107 -DE/DX = 0.0 ! ! R4 R(1,6) 1.4967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5186 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5288 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0845 -DE/DX = 0.0 ! ! R8 R(3,5) 1.107 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4967 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1062 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1013 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1013 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1062 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0366 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0366 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.7596 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.9771 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.4873 -DE/DX = 0.0 ! ! A4 A(3,1,6) 123.0897 -DE/DX = 0.0 ! ! A5 A(4,1,6) 112.4694 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.3911 -DE/DX = 0.0 ! ! A7 A(1,2,17) 127.8999 -DE/DX = 0.0 ! ! A8 A(3,2,14) 110.3911 -DE/DX = 0.0 ! ! A9 A(3,2,17) 127.8999 -DE/DX = 0.0 ! ! A10 A(14,2,17) 110.7542 -DE/DX = 0.0 ! ! A11 A(1,3,5) 115.4873 -DE/DX = 0.0 ! ! A12 A(1,3,10) 123.0897 -DE/DX = 0.0 ! ! A13 A(2,3,5) 117.7596 -DE/DX = 0.0 ! ! A14 A(2,3,10) 118.9771 -DE/DX = 0.0 ! ! A15 A(5,3,10) 112.4694 -DE/DX = 0.0 ! ! A16 A(1,6,7) 114.153 -DE/DX = 0.0 ! ! A17 A(1,6,8) 110.5003 -DE/DX = 0.0 ! ! A18 A(1,6,9) 112.2115 -DE/DX = 0.0 ! ! A19 A(7,6,8) 105.9837 -DE/DX = 0.0 ! ! A20 A(7,6,9) 107.2434 -DE/DX = 0.0 ! ! A21 A(8,6,9) 106.257 -DE/DX = 0.0 ! ! A22 A(3,10,11) 112.2114 -DE/DX = 0.0 ! ! A23 A(3,10,12) 110.5003 -DE/DX = 0.0 ! ! A24 A(3,10,13) 114.153 -DE/DX = 0.0 ! ! A25 A(11,10,12) 106.257 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.2434 -DE/DX = 0.0 ! ! A27 A(12,10,13) 105.9838 -DE/DX = 0.0 ! ! A28 A(2,14,15) 107.0299 -DE/DX = 0.0 ! ! A29 A(2,14,16) 107.0299 -DE/DX = 0.0 ! ! A30 A(15,14,16) 101.6351 -DE/DX = 0.0 ! ! D1 D(4,1,2,14) 2.1708 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -138.0461 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) 143.9084 -DE/DX = 0.0 ! ! D4 D(6,1,2,17) 3.6915 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,3,10) 144.6856 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -144.6856 -DE/DX = 0.0 ! ! D8 D(6,1,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 33.1967 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 152.5276 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) -89.0807 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -37.554 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 81.7769 -DE/DX = 0.0 ! ! D14 D(3,1,6,9) -159.8313 -DE/DX = 0.0 ! ! D15 D(4,1,6,7) 176.8256 -DE/DX = 0.0 ! ! D16 D(4,1,6,8) -63.8435 -DE/DX = 0.0 ! ! D17 D(4,1,6,9) 54.5483 -DE/DX = 0.0 ! ! D18 D(14,2,3,5) -2.1708 -DE/DX = 0.0 ! ! D19 D(14,2,3,10) -143.9084 -DE/DX = 0.0 ! ! D20 D(17,2,3,5) 138.0461 -DE/DX = 0.0 ! ! D21 D(17,2,3,10) -3.6915 -DE/DX = 0.0 ! ! D22 D(1,2,14,15) -93.156 -DE/DX = 0.0 ! ! D23 D(1,2,14,16) 158.5182 -DE/DX = 0.0 ! ! D24 D(3,2,14,15) -158.5179 -DE/DX = 0.0 ! ! D25 D(3,2,14,16) 93.1562 -DE/DX = 0.0 ! ! D26 D(17,2,14,15) 54.163 -DE/DX = 0.0 ! ! D27 D(17,2,14,16) -54.1628 -DE/DX = 0.0 ! ! D28 D(1,3,10,11) 159.8314 -DE/DX = 0.0 ! ! D29 D(1,3,10,12) -81.7768 -DE/DX = 0.0 ! ! D30 D(1,3,10,13) 37.554 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 89.0807 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -152.5275 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -33.1966 -DE/DX = 0.0 ! ! D34 D(5,3,10,11) -54.5483 -DE/DX = 0.0 ! ! D35 D(5,3,10,12) 63.8435 -DE/DX = 0.0 ! ! D36 D(5,3,10,13) -176.8256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C5H11O1(1+)|SJH115|27-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ||Title Card Required||1,1|C,-0.6811042732,0.6056771327,-0.0002914303| C,0.0875722781,-0.3270797601,0.9190387042|C,0.8560711519,0.6058178748, -0.0002970131|H,-1.1574171369,0.1674399525,-0.8983437312|H,1.332458112 6,0.1676683277,-0.898352723|C,-1.4983281354,1.7057582913,0.6014346715| H,-1.0778478203,2.1238009773,1.5266565082|H,-1.5857517873,2.553614804, -0.1037221558|H,-2.5274171229,1.3845782479,0.8264981754|C,1.6730976477 ,1.7060489653,0.6014233961|H,2.7022471668,1.3850576465,0.8264789854|H, 1.7603603562,2.5539215906,-0.1037339866|H,1.2525472924,2.1240140675,1. 5266483967|O,0.0877007284,-1.7486313168,0.3565065137|H,-0.7157505755,- 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 11:17:54 2018.