Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9284. 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 25-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\CP2215_phot ocyclic_sm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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 = 0 Multiplicity = 1 C -0.03195 -0.65495 0. C 1.40911 -0.52061 -0.38352 C 2.18063 0.53552 -0.05172 C 1.64946 1.69548 0.75215 C 0.11683 1.71323 0.84571 C -0.43282 0.30931 1.12657 H -0.65867 -0.4676 -0.89808 H 1.80656 -1.34547 -0.97418 H 2.08944 1.64145 1.77016 H -0.20438 2.41619 1.63543 H -1.53208 0.33964 1.23075 H -0.24597 -1.69867 0.30532 H -0.03837 -0.06098 2.09222 H -0.3089 2.09558 -0.10242 H 2.00358 2.65299 0.31733 C 4.46526 1.76412 -0.27853 C 3.57594 0.57111 -0.48189 C 4.3804 -0.53954 -0.59649 C 4.56467 -1.23852 0.70494 C 5.03007 -0.03954 1.62484 C 5.39008 1.30563 0.91539 H 5.08091 2.01021 -1.15998 H 5.2146 -0.56929 -1.28885 H 3.64904 -1.69322 1.11799 H 4.21116 0.15843 2.33983 H 6.42013 1.22397 0.52477 H 3.90715 2.67896 -0.02172 H 5.39857 2.10133 1.67878 H 5.90447 -0.36333 2.21215 H 5.32803 -2.02992 0.66055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4973 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5361 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.111 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1083 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3493 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5079 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5356 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1103 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1096 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5336 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.105 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1074 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.1046 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1069 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.5018 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.5783 calculate D2E/DX2 analytically ! ! R19 R(16,22) 1.103 calculate D2E/DX2 analytically ! ! R20 R(16,27) 1.102 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3762 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4887 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.0845 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.5813 calculate D2E/DX2 analytically ! ! R25 R(19,24) 1.1026 calculate D2E/DX2 analytically ! ! R26 R(19,30) 1.1005 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5628 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.105 calculate D2E/DX2 analytically ! ! R29 R(20,29) 1.102 calculate D2E/DX2 analytically ! ! R30 R(21,26) 1.1046 calculate D2E/DX2 analytically ! ! R31 R(21,28) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5011 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.7074 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.9325 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8614 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.7986 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 105.8159 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.8868 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.9609 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.1484 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.1244 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 119.5306 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 118.3447 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.1377 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 108.1651 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 110.0275 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.889 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 109.4154 calculate D2E/DX2 analytically ! ! A18 A(9,4,15) 105.9503 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.9949 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 109.9395 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.6044 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 110.3222 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.577 calculate D2E/DX2 analytically ! ! A24 A(10,5,14) 106.2899 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.2917 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 110.2497 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.683 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 110.4141 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 109.7728 calculate D2E/DX2 analytically ! ! A30 A(11,6,13) 106.3523 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 102.6299 calculate D2E/DX2 analytically ! ! A32 A(17,16,22) 113.5501 calculate D2E/DX2 analytically ! ! A33 A(17,16,27) 113.0238 calculate D2E/DX2 analytically ! ! A34 A(21,16,22) 110.0162 calculate D2E/DX2 analytically ! ! A35 A(21,16,27) 111.2014 calculate D2E/DX2 analytically ! ! A36 A(22,16,27) 106.4815 calculate D2E/DX2 analytically ! ! A37 A(3,17,16) 123.0375 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 124.285 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 107.8319 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 112.2402 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 121.6649 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 116.7444 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 100.8939 calculate D2E/DX2 analytically ! ! A44 A(18,19,24) 114.729 calculate D2E/DX2 analytically ! ! A45 A(18,19,30) 112.8462 calculate D2E/DX2 analytically ! ! A46 A(20,19,24) 109.8261 calculate D2E/DX2 analytically ! ! A47 A(20,19,30) 111.3825 calculate D2E/DX2 analytically ! ! A48 A(24,19,30) 107.1328 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 117.152 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 107.1064 calculate D2E/DX2 analytically ! ! A51 A(19,20,29) 108.7116 calculate D2E/DX2 analytically ! ! A52 A(21,20,25) 108.0738 calculate D2E/DX2 analytically ! ! A53 A(21,20,29) 108.1833 calculate D2E/DX2 analytically ! ! A54 A(25,20,29) 107.208 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 117.2882 calculate D2E/DX2 analytically ! ! A56 A(16,21,26) 107.4804 calculate D2E/DX2 analytically ! ! A57 A(16,21,28) 108.5774 calculate D2E/DX2 analytically ! ! A58 A(20,21,26) 108.1612 calculate D2E/DX2 analytically ! ! A59 A(20,21,28) 107.9744 calculate D2E/DX2 analytically ! ! A60 A(26,21,28) 106.9158 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -16.3795 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 164.332 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 105.5262 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -73.7622 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -139.0771 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 41.6345 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 45.5601 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 167.754 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -75.4588 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -75.6888 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,11) 46.5052 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 163.2923 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 168.3329 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,11) -69.4732 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,13) 47.314 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0928 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -179.723 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 179.339 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,17) -0.4767 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -14.0145 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 107.9616 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -136.7336 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 165.8033 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,9) -72.2205 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,15) 43.0842 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 173.6275 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) -34.0613 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,16) -6.1952 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 146.1159 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 43.6597 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 165.9992 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -77.5163 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -77.3459 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,10) 44.9936 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,14) 161.478 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,6) 166.7181 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,10) -70.9424 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,14) 45.5421 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -60.0892 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,11) 177.8139 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,13) 60.8761 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,1) 177.7938 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,11) 55.6969 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,13) -61.2409 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 61.1029 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,11) -60.994 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,13) -177.9318 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,3) 104.9267 calculate D2E/DX2 analytically ! ! D49 D(21,16,17,18) -51.2883 calculate D2E/DX2 analytically ! ! D50 D(22,16,17,3) -136.3679 calculate D2E/DX2 analytically ! ! D51 D(22,16,17,18) 67.4171 calculate D2E/DX2 analytically ! ! D52 D(27,16,17,3) -14.9356 calculate D2E/DX2 analytically ! ! D53 D(27,16,17,18) -171.1506 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,20) -7.928 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,26) 114.0885 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,28) -130.5918 calculate D2E/DX2 analytically ! ! D57 D(22,16,21,20) -129.0867 calculate D2E/DX2 analytically ! ! D58 D(22,16,21,26) -7.0701 calculate D2E/DX2 analytically ! ! D59 D(22,16,21,28) 108.2495 calculate D2E/DX2 analytically ! ! D60 D(27,16,21,20) 113.1918 calculate D2E/DX2 analytically ! ! D61 D(27,16,21,26) -124.7917 calculate D2E/DX2 analytically ! ! D62 D(27,16,21,28) -9.472 calculate D2E/DX2 analytically ! ! D63 D(3,17,18,19) -61.5891 calculate D2E/DX2 analytically ! ! D64 D(3,17,18,23) 152.9823 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 94.2565 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,23) -51.1721 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -51.9772 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,24) 65.9858 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,30) -170.9225 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 95.2837 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,24) -146.7533 calculate D2E/DX2 analytically ! ! D72 D(23,18,19,30) -23.6617 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -10.6494 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,25) 110.8606 calculate D2E/DX2 analytically ! ! D75 D(18,19,20,29) -133.6052 calculate D2E/DX2 analytically ! ! D76 D(24,19,20,21) -132.1317 calculate D2E/DX2 analytically ! ! D77 D(24,19,20,25) -10.6217 calculate D2E/DX2 analytically ! ! D78 D(24,19,20,29) 104.9125 calculate D2E/DX2 analytically ! ! D79 D(30,19,20,21) 109.3484 calculate D2E/DX2 analytically ! ! D80 D(30,19,20,25) -129.1416 calculate D2E/DX2 analytically ! ! D81 D(30,19,20,29) -13.6073 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) 40.4791 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,26) -81.185 calculate D2E/DX2 analytically ! ! D84 D(19,20,21,28) 163.4517 calculate D2E/DX2 analytically ! ! D85 D(25,20,21,16) -80.5256 calculate D2E/DX2 analytically ! ! D86 D(25,20,21,26) 157.8102 calculate D2E/DX2 analytically ! ! D87 D(25,20,21,28) 42.447 calculate D2E/DX2 analytically ! ! D88 D(29,20,21,16) 163.7053 calculate D2E/DX2 analytically ! ! D89 D(29,20,21,26) 42.0412 calculate D2E/DX2 analytically ! ! D90 D(29,20,21,28) -73.3221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031949 -0.654952 0.000000 2 6 0 1.409111 -0.520610 -0.383516 3 6 0 2.180627 0.535516 -0.051724 4 6 0 1.649458 1.695483 0.752150 5 6 0 0.116827 1.713235 0.845705 6 6 0 -0.432823 0.309311 1.126567 7 1 0 -0.658673 -0.467596 -0.898075 8 1 0 1.806558 -1.345469 -0.974177 9 1 0 2.089436 1.641455 1.770159 10 1 0 -0.204380 2.416189 1.635427 11 1 0 -1.532080 0.339641 1.230751 12 1 0 -0.245970 -1.698671 0.305317 13 1 0 -0.038370 -0.060979 2.092218 14 1 0 -0.308901 2.095581 -0.102420 15 1 0 2.003576 2.652991 0.317333 16 6 0 4.465262 1.764125 -0.278532 17 6 0 3.575936 0.571114 -0.481891 18 6 0 4.380397 -0.539543 -0.596492 19 6 0 4.564667 -1.238522 0.704936 20 6 0 5.030072 -0.039541 1.624843 21 6 0 5.390083 1.305633 0.915387 22 1 0 5.080910 2.010215 -1.159982 23 1 0 5.214598 -0.569290 -1.288849 24 1 0 3.649039 -1.693221 1.117993 25 1 0 4.211164 0.158430 2.339827 26 1 0 6.420132 1.223966 0.524773 27 1 0 3.907153 2.678961 -0.021724 28 1 0 5.398573 2.101332 1.678783 29 1 0 5.904465 -0.363325 2.212147 30 1 0 5.328030 -2.029919 0.660547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497260 0.000000 3 C 2.513042 1.349342 0.000000 4 C 2.986202 2.501714 1.507938 0.000000 5 C 2.519060 2.858504 2.540014 1.535586 0.000000 6 C 1.536117 2.522269 2.875702 2.529339 1.533624 7 H 1.111046 2.131505 3.127966 3.567860 2.897964 8 H 2.192246 1.089604 2.128133 3.500325 3.939902 9 H 3.592662 3.126609 2.133231 1.110334 2.179668 10 H 3.483714 3.912068 3.474431 2.176307 1.104979 11 H 2.180449 3.463596 3.932849 3.491354 2.180347 12 H 1.108320 2.145137 3.317747 3.913130 3.473434 13 H 2.174907 2.904431 3.142649 2.780235 2.173871 14 H 2.766338 3.142457 2.938388 2.173830 1.107418 15 H 3.896992 3.303986 2.156676 1.109634 2.173049 16 C 5.114139 3.817210 2.603935 2.999295 4.491702 17 C 3.840871 2.428306 1.460547 2.549192 3.877162 18 C 4.453978 2.978969 2.508289 3.777857 5.033187 19 C 4.686829 3.414331 3.066495 4.136310 5.340034 20 C 5.351906 4.168488 3.355727 3.898776 5.274396 21 C 5.837830 4.568419 3.439330 3.764426 5.289445 22 H 5.881326 4.526597 3.437239 3.940833 5.362191 23 H 5.403214 3.911998 3.457753 4.690959 5.979424 24 H 3.984669 2.940548 2.914059 3.951643 4.914733 25 H 4.913287 3.966005 3.159872 3.383133 4.627463 26 H 6.740554 5.383202 4.333557 4.799308 6.330406 27 H 5.160617 4.075336 2.752480 2.581336 4.006449 28 H 6.317118 5.200333 3.975124 3.883198 5.361108 29 H 6.341897 5.193305 4.449719 4.947258 6.298890 30 H 5.572812 4.327356 4.122491 5.236306 6.418888 6 7 8 9 10 6 C 0.000000 7 H 2.180314 0.000000 8 H 3.488015 2.617979 0.000000 9 H 2.924142 4.372605 4.066093 0.000000 10 H 2.179463 3.865389 5.000398 2.424862 0.000000 11 H 1.104600 2.438518 4.341406 3.886008 2.497719 12 H 2.177466 1.770317 2.444326 4.330857 4.324696 13 H 1.106883 3.080903 3.802164 2.744005 2.524397 14 H 2.171756 2.706526 4.132306 3.076492 1.770262 15 H 3.476167 4.278183 4.206483 1.772366 2.582347 16 C 5.299247 5.623088 4.149964 3.139543 5.088613 17 C 4.327335 4.379959 2.654493 2.902937 4.709366 18 C 5.182333 5.048599 2.723382 3.950480 5.893895 19 C 5.248663 5.517903 3.230793 3.944076 6.080011 20 C 5.496653 6.237801 4.341819 3.390310 5.781886 21 C 5.911302 6.558996 4.841533 3.426030 5.748896 22 H 6.206660 6.257072 4.692176 4.203644 5.992780 23 H 6.204800 5.887135 3.509446 4.900159 6.843230 24 H 4.546626 4.911524 2.809420 3.738682 5.657192 25 H 4.802227 5.881431 4.361934 2.650588 5.009060 26 H 6.939866 7.415886 5.489436 4.525507 6.821958 27 H 5.076338 5.613874 4.638502 2.755242 4.440710 28 H 6.125476 7.066103 5.641029 3.342189 5.611960 29 H 6.464684 7.263548 5.283002 4.332314 6.736193 30 H 6.235110 6.380499 3.942278 5.019832 7.164205 11 12 13 14 15 11 H 0.000000 12 H 2.581709 0.000000 13 H 1.770252 2.432724 0.000000 14 H 2.521277 3.816616 3.088750 0.000000 15 H 4.322821 4.898731 3.832153 2.415460 0.000000 16 C 6.346275 5.876014 5.406862 4.788895 2.684220 17 C 5.392453 4.514265 4.482052 4.190460 2.728605 18 C 6.250533 4.853876 5.194582 5.401620 4.083703 19 C 6.319605 4.849089 4.949657 5.959843 4.674751 20 C 6.584901 5.685990 5.089990 6.003900 4.256641 21 C 6.996352 6.415849 5.720198 5.842805 3.693436 22 H 7.227590 6.654216 6.408875 5.493249 3.473558 23 H 7.258940 5.799540 6.267668 6.246454 4.824270 24 H 5.566798 3.978890 4.148531 5.613352 4.715736 25 H 5.852157 5.239666 4.262392 5.490730 3.897020 26 H 8.032317 7.281956 6.769063 6.814174 4.646624 27 H 6.051972 6.043099 5.248159 4.256989 1.933711 28 H 7.165071 6.941707 5.865737 5.978961 3.699173 29 H 7.533890 6.576245 5.951729 7.071729 5.282558 30 H 7.280182 5.595122 5.892763 7.026867 5.753211 16 17 18 19 20 16 C 0.000000 17 C 1.501842 0.000000 18 C 2.327055 1.376172 0.000000 19 C 3.161167 2.379271 1.488705 0.000000 20 C 2.682360 2.631680 2.367786 1.581261 0.000000 21 C 1.578275 2.404794 2.590351 2.682970 1.562827 22 H 1.102967 2.189924 2.703610 3.781365 3.458227 23 H 2.650862 2.153350 1.084497 2.201241 2.967202 24 H 3.817033 2.773479 2.192103 1.102607 2.213325 25 H 3.081984 2.921629 3.022875 2.179291 1.104991 26 H 2.181419 3.086914 2.920226 3.088536 2.176895 27 H 1.101980 2.182768 3.303496 4.038197 3.370813 28 H 2.194507 3.214356 3.631498 3.577485 2.173025 29 H 3.577825 3.681449 3.200358 2.198343 1.101964 30 H 4.002625 3.337719 2.167804 1.100456 2.231647 21 22 23 24 25 21 C 0.000000 22 H 2.213409 0.000000 23 H 2.899101 2.586180 0.000000 24 H 3.473530 4.577648 3.083356 0.000000 25 H 2.175995 4.053915 3.834546 2.288553 0.000000 26 H 1.104649 2.291310 2.821047 4.067044 3.051119 27 H 2.227844 1.766510 3.723728 4.525655 3.467336 28 H 1.102716 2.857936 3.996612 4.215921 2.371031 29 H 2.175223 4.205138 3.574257 2.837736 1.776457 30 H 3.345848 4.438252 2.438534 1.772465 2.975944 26 27 28 29 30 26 H 0.000000 27 H 2.954781 0.000000 28 H 1.773441 2.334462 0.000000 29 H 2.373318 4.270239 2.571952 0.000000 30 H 3.434951 4.965676 4.255469 2.348888 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689955 1.204801 -0.202281 2 6 0 1.250854 1.106972 -0.603783 3 6 0 0.506564 -0.010469 -0.469309 4 6 0 1.069190 -1.283711 0.110504 5 6 0 2.602207 -1.280504 0.199242 6 6 0 3.119047 0.062159 0.730406 7 1 0 3.316987 1.199073 -1.119462 8 1 0 0.830958 2.015351 -1.034797 9 1 0 0.632606 -1.426243 1.121405 10 1 0 2.943835 -2.107057 0.848148 11 1 0 4.219172 0.040426 0.827322 12 1 0 2.880075 2.180672 0.287518 13 1 0 2.720101 0.241160 1.747259 14 1 0 3.032788 -1.473770 -0.802567 15 1 0 0.736352 -2.154758 -0.490979 16 6 0 -1.748729 -1.233214 -0.915435 17 6 0 -0.889394 -0.001632 -0.898754 18 6 0 -1.720948 1.091272 -0.809707 19 6 0 -1.916206 1.537594 0.597031 20 6 0 -2.348390 0.180452 1.283886 21 6 0 -2.678989 -1.021978 0.341922 22 1 0 -2.362201 -1.330216 -1.826906 23 1 0 -2.558721 1.225736 -1.485126 24 1 0 -1.009983 1.932087 1.085781 25 1 0 -1.521742 -0.123872 1.951002 26 1 0 -3.712451 -0.896071 -0.027338 27 1 0 -1.167544 -2.165483 -0.829068 28 1 0 -2.664837 -1.943025 0.948103 29 1 0 -3.227705 0.370641 1.920249 30 1 0 -2.698650 2.304903 0.697135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7786474 0.6225113 0.5553763 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.083277667136 2.276744216957 -0.382255380419 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 2.363771158022 2.091873678876 -1.140985381586 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 0.957266482835 -0.019783258468 -0.886866057897 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 C4 Shell 4 SP 6 bf 13 - 16 2.020476691628 -2.425861951734 0.208822259045 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 C5 Shell 5 SP 6 bf 17 - 20 4.917458727737 -2.419801461542 0.376512995948 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 C6 Shell 6 SP 6 bf 21 - 24 5.894143876638 0.117463155827 1.380267523445 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 25 - 25 6.268196268944 2.265919708118 -2.115477443151 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 26 - 26 1.570282646134 3.808460507123 -1.955482545454 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 27 - 27 1.195451409692 -2.695208751696 2.119147961195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.563041713575 -3.981760646413 1.602768136448 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 H11 Shell 11 S 6 bf 29 - 29 7.973078912475 0.076394427783 1.563412676310 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 30 - 30 5.442552901044 4.120873547118 0.543329457949 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 31 - 31 5.140245715876 0.455725529045 3.301841887518 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 H14 Shell 14 S 6 bf 32 - 32 5.731138961143 -2.785022463003 -1.516632141189 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 H15 Shell 15 S 6 bf 33 - 33 1.391504544679 -4.071903394059 -0.927816280771 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 C16 Shell 16 SP 6 bf 34 - 37 -3.304618587036 -2.330437368915 -1.729922166372 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 C17 Shell 17 SP 6 bf 38 - 41 -1.680710904864 -0.003083269217 -1.698398606406 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 C18 Shell 18 SP 6 bf 42 - 45 -3.252120562837 2.062205200717 -1.530125293756 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 C19 Shell 19 SP 6 bf 46 - 49 -3.621104707601 2.905630634144 1.128225295504 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 C20 Shell 20 SP 6 bf 50 - 53 -4.437814440427 0.341004206666 2.426192004534 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 C21 Shell 21 SP 6 bf 54 - 57 -5.062555308991 -1.931258959086 0.646138437667 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 H22 Shell 22 S 6 bf 58 - 58 -4.463913210451 -2.513744815038 -3.452352528034 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 H23 Shell 23 S 6 bf 59 - 59 -4.835281511056 2.316304906619 -2.806482219884 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 H24 Shell 24 S 6 bf 60 - 60 -1.908590719415 3.651115232625 2.051827877343 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 H25 Shell 25 S 6 bf 61 - 61 -2.875675498864 -0.234084761075 3.686859475525 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 H26 Shell 26 S 6 bf 62 - 62 -7.015515897606 -1.693328774776 -0.051661766007 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 H27 Shell 27 S 6 bf 63 - 63 -2.206337628347 -4.092170304060 -1.566711944073 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 H28 Shell 28 S 6 bf 64 - 64 -5.035811969884 -3.671784336694 1.791655059987 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 H29 Shell 29 S 6 bf 65 - 65 -6.099478190760 0.700410258263 3.628745482041 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 H30 Shell 30 S 6 bf 66 - 66 -5.099709000613 4.355635184773 1.317395076013 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 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1579770572 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.670317227463E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.99D-04 Max=3.72D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.27D-05 Max=1.83D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-08 Max=6.00D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.07D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46853 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.11482 0.33563 0.28877 0.12383 0.34892 2 1PX -0.02758 -0.03626 0.03466 -0.10111 -0.01008 3 1PY -0.03108 -0.07993 -0.01793 0.04728 0.02428 4 1PZ 0.00604 0.02624 0.03285 -0.05222 -0.00152 5 2 C 1S 0.17731 0.27470 0.00898 0.38450 0.17731 6 1PX -0.03288 0.06425 0.13653 -0.07397 0.10759 7 1PY -0.06101 -0.07545 0.08815 -0.03953 0.05898 8 1PZ 0.01621 0.04126 0.02229 -0.00649 0.00883 9 3 C 1S 0.28426 0.22754 -0.30518 0.29489 -0.07486 10 1PX -0.04474 0.13600 0.06648 -0.01403 -0.00701 11 1PY 0.00600 0.00149 0.08439 0.18921 0.10027 12 1PZ 0.00160 0.03005 0.01053 -0.05456 -0.04585 13 4 C 1S 0.19612 0.29193 -0.27504 -0.16763 -0.31420 14 1PX -0.01230 0.07939 0.07917 -0.08838 -0.04588 15 1PY 0.04558 0.05859 -0.02389 0.08444 0.01988 16 1PZ -0.01794 -0.00636 0.04183 -0.03685 -0.01094 17 5 C 1S 0.13592 0.35505 0.02098 -0.31270 -0.24003 18 1PX -0.03265 -0.03728 0.09962 0.00401 0.08651 19 1PY 0.02840 0.08087 0.06708 0.00776 0.06405 20 1PZ -0.00063 0.00873 0.02635 -0.02426 0.00368 21 6 C 1S 0.11926 0.36460 0.26323 -0.17437 0.10901 22 1PX -0.02943 -0.06235 0.01143 -0.00647 0.01637 23 1PY -0.00757 -0.01356 0.05722 0.10070 0.14078 24 1PZ -0.02383 -0.06520 -0.03045 -0.00959 -0.03137 25 7 H 1S 0.04424 0.13400 0.12603 0.04811 0.15393 26 8 H 1S 0.06767 0.07839 0.01147 0.17913 0.08150 27 9 H 1S 0.08675 0.11054 -0.11665 -0.08255 -0.13802 28 10 H 1S 0.04905 0.13258 0.00722 -0.15243 -0.11933 29 11 H 1S 0.04119 0.13686 0.12424 -0.08428 0.05547 30 12 H 1S 0.04022 0.12321 0.13306 0.05760 0.16785 31 13 H 1S 0.05077 0.14994 0.10642 -0.07390 0.04176 32 14 H 1S 0.05599 0.14709 0.01169 -0.12895 -0.09654 33 15 H 1S 0.08742 0.09998 -0.14686 -0.09171 -0.13177 34 16 C 1S 0.30928 -0.14468 -0.23842 -0.22846 0.32988 35 1PX 0.01485 0.02477 -0.07575 0.06330 -0.04468 36 1PY 0.08774 -0.04412 -0.01159 0.04745 -0.00332 37 1PZ 0.05253 -0.02649 0.02092 -0.04919 0.01858 38 17 C 1S 0.38753 -0.10185 -0.25847 0.17166 0.07228 39 1PX -0.05662 0.12014 -0.08652 0.10765 -0.07194 40 1PY 0.01344 -0.01140 0.10025 0.15156 -0.09483 41 1PZ 0.06459 -0.00828 0.00123 0.02446 -0.04057 42 18 C 1S 0.32741 -0.16838 0.08149 0.19510 -0.10779 43 1PX 0.03593 0.01284 -0.07363 0.07219 0.01669 44 1PY -0.10125 0.04137 0.08734 0.00220 -0.08067 45 1PZ 0.07462 -0.04062 0.10210 0.03126 -0.10293 46 19 C 1S 0.27789 -0.16251 0.33101 0.14180 -0.32271 47 1PX 0.00867 0.00923 -0.03431 0.04211 0.00285 48 1PY -0.08867 0.04871 -0.03513 0.01812 0.00251 49 1PZ -0.04719 0.02196 0.02462 -0.05549 -0.00572 50 20 C 1S 0.27567 -0.17219 0.30433 -0.11614 -0.13007 51 1PX 0.02352 -0.00452 -0.00201 0.03843 -0.03427 52 1PY 0.00163 -0.00166 0.06645 0.09945 -0.12860 53 1PZ -0.07849 0.04430 -0.00778 0.00762 -0.01968 54 21 C 1S 0.28220 -0.17256 0.05363 -0.30953 0.23685 55 1PX 0.05824 -0.02274 -0.03748 -0.00829 0.02082 56 1PY 0.05383 -0.03391 0.07340 0.02540 -0.06707 57 1PZ -0.02775 0.01050 0.09313 0.01393 -0.08625 58 22 H 1S 0.11618 -0.06095 -0.09484 -0.10263 0.15566 59 23 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 60 24 H 1S 0.11003 -0.05489 0.13398 0.07798 -0.14498 61 25 H 1S 0.11712 -0.06604 0.12305 -0.05044 -0.06264 62 26 H 1S 0.11404 -0.07395 0.03188 -0.13847 0.10877 63 27 H 1S 0.12043 -0.03656 -0.13427 -0.11448 0.13084 64 28 H 1S 0.10468 -0.06373 0.01901 -0.15019 0.11287 65 29 H 1S 0.09925 -0.06661 0.14506 -0.05873 -0.06282 66 30 H 1S 0.09555 -0.06122 0.15267 0.05331 -0.14796 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S -0.00438 0.29537 0.02718 -0.20582 0.09214 2 1PX 0.10606 0.00404 0.16991 -0.07558 -0.04031 3 1PY -0.04116 0.10739 -0.06098 -0.07720 0.08737 4 1PZ 0.06310 -0.05492 0.13929 0.01233 -0.11820 5 2 C 1S -0.24530 -0.05931 -0.27531 0.16543 0.07119 6 1PX 0.02797 0.21654 -0.02896 -0.13171 0.07306 7 1PY 0.05761 0.09179 -0.07775 -0.05961 0.12015 8 1PZ -0.00394 0.03216 0.03485 -0.02148 -0.04961 9 3 C 1S -0.21203 -0.15853 0.15843 0.09230 -0.13258 10 1PX -0.12558 0.07732 -0.17692 0.06280 -0.08159 11 1PY -0.02711 -0.19633 -0.16720 0.14842 0.04760 12 1PZ -0.02483 0.08095 0.01389 -0.04610 -0.07881 13 4 C 1S -0.13502 0.28860 0.02371 -0.22346 -0.11989 14 1PX 0.06309 -0.07918 -0.20763 0.04722 0.11890 15 1PY -0.05241 -0.08381 0.07335 0.06777 -0.09260 16 1PZ 0.02690 0.00209 -0.02415 -0.03097 -0.01528 17 5 C 1S 0.15242 -0.16533 -0.29035 0.09021 0.23288 18 1PX 0.09410 -0.16653 0.02540 0.12366 0.06424 19 1PY 0.03277 -0.05430 0.13590 0.03867 -0.13189 20 1PZ 0.03763 -0.05306 0.05710 0.02627 -0.06247 21 6 C 1S 0.24913 -0.20898 0.29147 0.09725 -0.19315 22 1PX 0.03794 -0.04498 0.07883 0.01834 -0.01853 23 1PY -0.03958 0.15295 0.13462 -0.11735 -0.08111 24 1PZ 0.01208 -0.06481 0.07688 0.04340 -0.09901 25 7 H 1S 0.00362 0.15703 0.00115 -0.12253 0.08747 26 8 H 1S -0.08803 -0.03549 -0.16731 0.07967 0.08362 27 9 H 1S -0.05874 0.15149 0.04157 -0.13282 -0.08016 28 10 H 1S 0.08387 -0.09918 -0.16663 0.05540 0.15608 29 11 H 1S 0.13457 -0.12543 0.18037 0.05864 -0.10360 30 12 H 1S 0.00378 0.17234 0.03388 -0.13684 0.05321 31 13 H 1S 0.10661 -0.10304 0.16877 0.05084 -0.14616 32 14 H 1S 0.06696 -0.07668 -0.16803 0.04937 0.16906 33 15 H 1S -0.05398 0.18856 0.02453 -0.11698 -0.02084 34 16 C 1S 0.11674 0.21123 0.01507 0.31518 0.12987 35 1PX 0.05446 0.02142 0.16299 -0.01507 0.14984 36 1PY 0.09125 -0.08745 0.01855 -0.16466 0.06616 37 1PZ -0.08455 -0.05614 -0.02512 -0.06278 -0.11726 38 17 C 1S 0.25430 -0.15952 0.17111 -0.14103 0.17847 39 1PX -0.17680 -0.09116 0.15346 0.10168 -0.06102 40 1PY 0.07294 -0.14162 -0.13608 -0.17262 -0.09144 41 1PZ -0.03745 -0.01618 0.04825 -0.00467 -0.05361 42 18 C 1S 0.36066 -0.02293 -0.21213 -0.26697 -0.13300 43 1PX 0.02283 -0.10546 0.07433 -0.02269 0.08367 44 1PY -0.07526 0.09535 -0.04737 0.12616 -0.14143 45 1PZ -0.02990 0.07559 0.03220 0.12289 -0.06273 46 19 C 1S 0.05276 0.25112 0.00219 0.29180 -0.12720 47 1PX 0.04095 -0.02156 0.00296 0.00243 -0.00936 48 1PY 0.03580 0.08303 -0.04429 0.13801 -0.12806 49 1PZ -0.14647 0.01433 0.14093 0.12885 0.15904 50 20 C 1S -0.34742 -0.11021 0.19095 -0.09181 0.29963 51 1PX 0.04680 0.04305 0.04333 0.04691 0.04576 52 1PY 0.08962 0.13591 0.04871 0.15487 0.05023 53 1PZ -0.04941 -0.01642 0.09789 0.00767 0.16189 54 21 C 1S -0.28932 -0.14853 -0.18791 -0.07700 -0.29045 55 1PX 0.04230 0.05108 0.07323 0.05051 0.12658 56 1PY -0.01668 -0.03799 0.05953 -0.09172 0.12955 57 1PZ -0.13231 -0.10898 0.06390 -0.13635 0.04734 58 22 H 1S 0.06901 0.11872 -0.03668 0.18728 0.06137 59 23 H 1S 0.16234 0.01594 -0.14840 -0.14765 -0.09230 60 24 H 1S 0.00942 0.12102 0.02790 0.19839 -0.04762 61 25 H 1S -0.17108 -0.05576 0.13539 -0.04355 0.20456 62 26 H 1S -0.13002 -0.07548 -0.13508 -0.04137 -0.20545 63 27 H 1S 0.01740 0.15646 0.04991 0.20744 0.06208 64 28 H 1S -0.16542 -0.08271 -0.09341 -0.03360 -0.18259 65 29 H 1S -0.18741 -0.06209 0.10538 -0.04491 0.17732 66 30 H 1S 0.01433 0.15648 -0.01011 0.19569 -0.09892 11 12 13 14 15 O O O O O Eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 1 1 C 1S -0.15922 -0.07757 0.02508 0.01344 0.05038 2 1PX -0.18073 -0.10283 -0.14904 -0.07001 0.12218 3 1PY -0.09832 0.18167 -0.11501 0.06568 -0.01054 4 1PZ 0.08200 0.06980 0.04599 0.04876 0.09887 5 2 C 1S 0.18438 0.16469 -0.02551 0.00158 -0.10829 6 1PX -0.01291 -0.07520 0.13705 0.04166 -0.08428 7 1PY -0.04127 0.35349 -0.12482 0.04170 -0.12892 8 1PZ 0.04005 -0.05694 0.15826 0.02033 0.04836 9 3 C 1S -0.07201 -0.21273 -0.04846 -0.00487 0.00255 10 1PX 0.28107 -0.16271 0.13032 -0.05103 0.01170 11 1PY 0.06980 0.10613 0.00697 -0.02507 0.12286 12 1PZ 0.08288 0.01014 0.16378 -0.00478 -0.02251 13 4 C 1S 0.10157 0.09975 -0.01633 0.02523 0.03099 14 1PX 0.00595 -0.05385 0.12512 0.05931 0.12777 15 1PY 0.03945 -0.26027 0.19272 0.03479 -0.03138 16 1PZ 0.08793 0.22498 0.12219 0.08472 0.07307 17 5 C 1S -0.13837 -0.05201 0.03169 0.01795 0.00900 18 1PX -0.12253 -0.04942 -0.12028 -0.08263 -0.14008 19 1PY 0.12256 -0.12089 0.14156 -0.01467 -0.02205 20 1PZ 0.10959 0.23416 0.03639 0.10768 -0.00549 21 6 C 1S 0.12363 0.07502 -0.03355 -0.01486 -0.02640 22 1PX -0.07733 0.04126 -0.25581 -0.10774 -0.08508 23 1PY -0.00002 -0.00949 -0.01705 -0.00095 0.11287 24 1PZ 0.14803 0.27497 -0.05655 0.09220 -0.03399 25 7 H 1S -0.18178 -0.11080 -0.07176 -0.04886 0.01517 26 8 H 1S 0.06020 0.30167 -0.15593 0.00382 -0.11150 27 9 H 1S 0.09310 0.21978 0.01925 0.03583 0.03036 28 10 H 1S -0.10654 0.11484 -0.06760 0.04243 -0.01682 29 11 H 1S 0.01702 0.07908 -0.19223 -0.07544 -0.07688 30 12 H 1S -0.12611 0.07786 -0.06139 0.05284 0.06327 31 13 H 1S 0.15983 0.19099 0.00930 0.07669 0.00024 32 14 H 1S -0.17162 -0.15983 -0.05689 -0.07807 -0.02743 33 15 H 1S -0.00076 0.11356 -0.18852 -0.06881 -0.02595 34 16 C 1S 0.12698 -0.02757 0.01751 -0.03376 -0.00392 35 1PX -0.05928 0.03185 -0.06293 -0.09206 -0.20863 36 1PY -0.02520 -0.02155 0.15634 0.32093 -0.14471 37 1PZ -0.16438 0.08620 0.15366 -0.13343 -0.27414 38 17 C 1S -0.18651 0.04894 0.01180 0.16810 0.04016 39 1PX -0.23044 -0.01045 -0.20161 -0.04354 0.01940 40 1PY 0.01255 0.06561 0.01318 -0.09769 0.30056 41 1PZ -0.10986 0.04666 0.11995 -0.05880 -0.13983 42 18 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-0.04445 0.17083 -0.08046 0.03560 -0.21340 10 1PX 0.06868 -0.00175 0.04583 -0.11960 -0.28361 11 1PY -0.11777 0.07646 -0.06466 -0.02430 -0.22694 12 1PZ 0.05278 -0.03106 0.02619 -0.03847 -0.04728 13 4 C 1S -0.09826 -0.18273 0.05459 -0.01170 0.21795 14 1PX 0.04024 0.07173 -0.11800 0.05963 0.00938 15 1PY -0.09098 0.14453 -0.00927 0.07822 0.02893 16 1PZ -0.07902 0.22251 0.15571 0.11871 0.15132 17 5 C 1S -0.02378 -0.06452 0.08921 -0.06012 -0.07298 18 1PX -0.00729 -0.04260 -0.05418 0.03054 0.09985 19 1PY 0.14353 0.15834 -0.00034 0.03997 0.00758 20 1PZ -0.24219 -0.34911 -0.11512 -0.11722 -0.09272 21 6 C 1S -0.05445 -0.09088 0.05927 -0.03443 0.01140 22 1PX -0.13924 -0.02717 0.41918 -0.12532 -0.14729 23 1PY 0.01107 -0.08504 -0.07320 -0.01421 0.02914 24 1PZ 0.06627 0.02526 -0.17596 0.02472 -0.02243 25 7 H 1S 0.15334 0.05183 0.28592 -0.00073 0.14725 26 8 H 1S 0.13986 0.06070 -0.07109 0.02623 -0.01880 27 9 H 1S 0.15056 -0.03820 -0.21359 -0.06993 -0.26146 28 10 H 1S 0.25960 0.35580 0.02548 0.12301 0.08554 29 11 H 1S 0.16713 0.08226 -0.41778 0.13132 0.11450 30 12 H 1S -0.01629 -0.05702 -0.27866 0.02273 0.08908 31 13 H 1S -0.08314 0.04163 0.28805 -0.04343 -0.04579 32 14 H 1S -0.19028 -0.23558 -0.14390 -0.06728 -0.06147 33 15 H 1S -0.06204 0.35922 0.00682 0.14611 -0.04171 34 16 C 1S -0.09501 -0.03499 -0.06592 -0.12390 0.00184 35 1PX -0.18576 0.01793 0.00481 0.19065 0.09740 36 1PY 0.12094 0.03594 0.02036 -0.09617 0.01149 37 1PZ -0.10584 0.01358 0.04027 0.26643 0.00839 38 17 C 1S 0.22999 -0.19433 0.07410 -0.04237 0.01289 39 1PX -0.07608 0.03132 0.02577 -0.10241 -0.10254 40 1PY 0.15553 -0.17036 0.02803 -0.01129 0.17865 41 1PZ 0.07219 -0.05199 0.02157 -0.06139 0.00076 42 18 C 1S -0.16858 0.17158 -0.04277 0.09937 -0.14778 43 1PX -0.16313 0.12839 -0.01875 -0.08410 -0.07952 44 1PY 0.17712 -0.14199 0.03133 0.04808 0.06208 45 1PZ -0.09917 0.06203 -0.01117 -0.04074 -0.03359 46 19 C 1S 0.06461 -0.05354 0.01853 -0.05066 0.07638 47 1PX -0.15701 0.05486 -0.05298 -0.10577 0.21746 48 1PY -0.00492 0.04752 0.00222 -0.04475 -0.03114 49 1PZ -0.09450 0.06026 -0.02107 0.03032 -0.01758 50 20 C 1S -0.02798 0.05252 0.00171 -0.11648 0.12247 51 1PX 0.19574 -0.17341 0.04811 0.21861 -0.16966 52 1PY -0.06877 0.07777 -0.03034 -0.11214 0.03326 53 1PZ -0.00397 -0.00961 0.00757 -0.07222 0.09862 54 21 C 1S -0.02073 0.04461 -0.01682 -0.13043 0.08586 55 1PX 0.11568 0.07577 -0.02453 -0.13757 -0.03120 56 1PY -0.09005 -0.13325 0.03677 0.24623 -0.05443 57 1PZ 0.09176 0.07395 -0.04382 -0.19372 -0.03036 58 22 H 1S -0.11440 0.04376 0.07706 0.37188 0.05452 59 23 H 1S -0.07451 0.01165 0.00855 -0.18284 0.03348 60 24 H 1S 0.13011 -0.04923 0.04077 0.12180 -0.20040 61 25 H 1S -0.15471 0.11834 -0.04167 -0.07313 0.01169 62 26 H 1S 0.16086 0.07681 -0.03113 -0.13229 -0.07933 63 27 H 1S 0.27652 0.00029 0.04977 -0.13214 -0.02726 64 28 H 1S -0.11644 -0.17006 0.06086 0.36278 -0.07198 65 29 H 1S 0.18811 -0.17458 0.03694 0.28695 -0.24861 66 30 H 1S -0.15661 0.04797 -0.05034 -0.01515 0.11743 56 57 58 59 60 V V V V V Eigenvalues -- 0.23203 0.23445 0.23703 0.23981 0.24057 1 1 C 1S 0.00284 -0.18912 0.04764 -0.06833 -0.11609 2 1PX 0.01450 0.00675 0.00796 -0.04200 -0.02647 3 1PY -0.04425 0.01006 0.00872 0.02477 -0.06449 4 1PZ -0.01236 0.05618 -0.01137 0.05395 0.00184 5 2 C 1S -0.01840 0.27279 -0.06275 -0.10189 0.07100 6 1PX 0.01572 -0.05201 0.02030 0.07945 -0.00350 7 1PY 0.07801 -0.15997 0.01888 -0.11108 0.12321 8 1PZ -0.01088 0.00810 0.00691 0.05622 -0.02799 9 3 C 1S -0.00144 -0.22971 0.04405 -0.00546 0.06216 10 1PX 0.05295 -0.20161 0.03672 0.01167 -0.00061 11 1PY 0.07351 -0.12028 0.02918 0.01190 -0.01579 12 1PZ -0.02889 0.01849 -0.01464 -0.02123 -0.00782 13 4 C 1S 0.22838 0.05550 0.05322 0.00212 0.02671 14 1PX -0.08760 0.03112 -0.02535 0.00119 0.02749 15 1PY -0.06131 0.08213 -0.03052 0.02349 -0.02892 16 1PZ 0.16094 -0.05389 0.06082 0.03430 0.06979 17 5 C 1S -0.09625 0.01859 -0.03635 -0.10567 -0.16463 18 1PX 0.01709 0.05703 -0.00709 -0.05148 -0.05641 19 1PY 0.09390 -0.07098 0.03276 0.03647 0.06392 20 1PZ -0.10334 0.04099 -0.02558 0.06474 -0.01876 21 6 C 1S -0.00620 0.03253 -0.00330 -0.03773 0.14560 22 1PX -0.04287 -0.03844 -0.00043 0.03467 0.03130 23 1PY -0.01874 0.03767 -0.01491 -0.01622 -0.01135 24 1PZ 0.04925 -0.04464 0.01230 -0.10307 0.06382 25 7 H 1S -0.02018 0.15939 -0.04202 0.09519 0.08345 26 8 H 1S -0.04922 -0.10883 0.04102 0.19829 -0.15148 27 9 H 1S -0.29988 0.01798 -0.09513 -0.04075 -0.07819 28 10 H 1S 0.17804 -0.08737 0.05839 0.06466 0.16452 29 11 H 1S 0.03633 0.00956 0.00189 -0.00636 -0.12274 30 12 H 1S 0.03508 0.09255 -0.03360 0.00338 0.12443 31 13 H 1S -0.04448 -0.00783 -0.00364 0.11330 -0.13395 32 14 H 1S -0.01005 -0.00951 0.01182 0.13528 0.11720 33 15 H 1S -0.08541 -0.02108 -0.01498 0.05392 0.00955 34 16 C 1S 0.38560 0.04815 0.10387 0.18422 0.07188 35 1PX -0.00054 -0.10318 -0.07936 -0.00021 -0.02090 36 1PY -0.12856 0.18640 -0.08638 -0.11901 -0.04047 37 1PZ -0.16615 -0.01997 -0.00763 -0.07965 -0.01672 38 17 C 1S -0.07619 -0.26603 0.08026 0.08908 -0.00526 39 1PX 0.13564 0.24961 -0.06876 -0.04943 -0.04999 40 1PY 0.00542 -0.17467 0.05424 0.11813 0.02939 41 1PZ 0.04434 -0.04899 -0.00399 0.01094 -0.00131 42 18 C 1S 0.09571 0.28466 -0.09848 -0.01269 -0.13538 43 1PX 0.02084 0.16742 -0.02641 -0.15381 0.09558 44 1PY -0.08868 -0.20170 0.08046 0.13749 -0.01911 45 1PZ -0.02859 0.07762 0.02597 0.00847 -0.00508 46 19 C 1S -0.00685 -0.18196 -0.07642 -0.28542 0.34816 47 1PX -0.17699 -0.17005 0.07637 0.08437 0.00786 48 1PY 0.08795 0.01484 -0.09246 -0.23841 0.11986 49 1PZ -0.05237 0.03308 -0.02016 -0.02073 0.08898 50 20 C 1S 0.12248 -0.08651 0.11707 -0.30036 -0.32823 51 1PX 0.20483 0.04489 -0.14500 -0.04302 -0.05424 52 1PY -0.02304 0.01429 -0.04224 0.12307 -0.03613 53 1PZ 0.09988 -0.12409 0.03883 -0.17753 -0.20493 54 21 C 1S 0.05952 -0.15814 -0.47919 0.11359 -0.07509 55 1PX -0.12614 0.11940 0.28775 -0.01770 0.05688 56 1PY 0.02778 -0.01923 0.15868 0.00442 0.05496 57 1PZ 0.02625 0.09760 -0.03632 0.12699 0.04616 58 22 H 1S -0.36239 -0.09096 -0.12731 -0.16337 -0.07179 59 23 H 1S -0.04994 -0.03567 0.05169 -0.10957 0.17255 60 24 H 1S 0.14271 0.23004 0.02977 0.18138 -0.30192 61 25 H 1S -0.26256 0.08015 -0.01984 0.32599 0.34171 62 26 H 1S -0.11804 0.22390 0.49753 -0.04902 0.08878 63 27 H 1S -0.30395 0.14411 -0.09478 -0.18493 -0.05966 64 28 H 1S -0.00680 0.03058 0.40827 -0.12229 0.05132 65 29 H 1S 0.02657 0.13159 -0.19783 0.20529 0.26380 66 30 H 1S -0.15663 -0.00178 0.15167 0.35634 -0.29315 61 62 63 64 65 V V V V V Eigenvalues -- 0.24097 0.24169 0.24452 0.24578 0.25032 1 1 C 1S -0.24688 -0.25565 -0.28490 -0.07658 -0.07329 2 1PX -0.10587 -0.09684 -0.09013 -0.05136 0.01296 3 1PY -0.09902 -0.02179 -0.22939 0.05489 -0.03861 4 1PZ 0.01073 0.13707 0.06240 -0.10396 0.02891 5 2 C 1S 0.02095 -0.09152 0.07044 -0.13659 0.03927 6 1PX 0.03880 0.14791 0.03259 0.07628 0.04957 7 1PY 0.16528 -0.16622 0.31712 -0.23091 0.07310 8 1PZ -0.04635 0.07567 -0.08993 0.11803 -0.01400 9 3 C 1S 0.08687 0.00229 0.12664 -0.04791 0.11796 10 1PX 0.06168 -0.07343 0.14479 -0.05058 -0.08323 11 1PY 0.03673 0.01152 0.03907 0.01159 -0.01159 12 1PZ 0.02476 -0.00167 0.01274 -0.04061 -0.02817 13 4 C 1S -0.03987 -0.20339 -0.09431 -0.10505 -0.01170 14 1PX 0.06697 0.09231 -0.06369 -0.03444 0.03122 15 1PY -0.04427 0.12120 -0.02558 0.14950 -0.02386 16 1PZ -0.04936 -0.12200 0.04531 0.03087 0.01519 17 5 C 1S -0.28217 -0.08524 0.35072 0.23458 -0.02371 18 1PX -0.13685 -0.08115 0.10284 0.04040 0.00349 19 1PY 0.07702 0.00532 -0.09013 -0.17935 0.02142 20 1PZ 0.04771 0.18394 -0.07046 -0.13275 0.00225 21 6 C 1S 0.32207 -0.14339 -0.13245 0.38347 -0.03256 22 1PX 0.10806 0.04566 -0.02427 0.06909 -0.01929 23 1PY -0.00012 0.00432 0.09950 0.09985 0.00049 24 1PZ 0.10224 -0.24450 -0.01951 0.20795 -0.01938 25 7 H 1S 0.20485 0.28455 0.25251 0.01472 0.05340 26 8 H 1S -0.14733 0.26250 -0.30295 0.32248 -0.08011 27 9 H 1S 0.08411 0.25680 0.00741 0.05818 0.00285 28 10 H 1S 0.22955 -0.02655 -0.25251 -0.17914 0.02269 29 11 H 1S -0.29811 0.05097 0.10266 -0.28275 0.03242 30 12 H 1S 0.23645 0.12151 0.31319 0.05607 0.05478 31 13 H 1S -0.25907 0.27932 0.07480 -0.38216 0.02570 32 14 H 1S 0.26894 0.20627 -0.32452 -0.27645 0.01549 33 15 H 1S -0.03066 0.17957 0.06730 0.17883 0.00542 34 16 C 1S -0.11024 0.13299 0.05653 0.10441 -0.04964 35 1PX 0.00612 0.04958 0.00164 0.02670 0.02805 36 1PY 0.03363 -0.07078 -0.07017 -0.06156 -0.03189 37 1PZ 0.03496 -0.01317 -0.02114 -0.02173 0.03064 38 17 C 1S 0.02504 -0.06410 0.08585 -0.01845 -0.02123 39 1PX -0.01051 -0.00001 -0.02804 -0.01131 -0.20148 40 1PY -0.03007 0.01985 0.05070 0.03239 0.03432 41 1PZ -0.00495 -0.00635 0.02021 0.00119 -0.07168 42 18 C 1S 0.09381 -0.01939 -0.00161 -0.05537 -0.34989 43 1PX -0.08836 0.03348 -0.09897 0.03476 0.32946 44 1PY 0.03511 -0.05925 0.07191 -0.01143 0.02606 45 1PZ -0.02941 -0.02099 -0.04455 0.02960 0.29190 46 19 C 1S -0.15178 0.16829 -0.02098 0.00628 -0.18660 47 1PX 0.03234 -0.01456 0.05132 -0.02302 -0.18209 48 1PY -0.06022 0.11702 -0.04043 0.00496 -0.07725 49 1PZ -0.02439 0.01041 0.00133 -0.01715 -0.13036 50 20 C 1S 0.15983 0.12890 -0.01868 0.00162 0.01849 51 1PX 0.00215 0.04770 -0.01690 0.02211 0.06686 52 1PY 0.01245 -0.05971 0.01054 -0.00059 0.02895 53 1PZ 0.09619 0.09032 -0.00583 0.00949 0.02694 54 21 C 1S 0.02689 -0.05487 -0.00484 0.00184 0.05544 55 1PX -0.01052 -0.02794 0.00439 -0.02164 -0.03879 56 1PY -0.03013 0.03367 0.01712 0.01758 0.00695 57 1PZ -0.03697 -0.04185 0.00742 0.00664 -0.00739 58 22 H 1S 0.09730 -0.07058 -0.04734 -0.06644 0.04943 59 23 H 1S -0.15520 0.03856 -0.09538 0.08224 0.60444 60 24 H 1S 0.10636 -0.13180 -0.00909 0.01275 0.30118 61 25 H 1S -0.15029 -0.17317 0.02567 -0.02130 -0.06263 62 26 H 1S -0.02922 0.00338 0.00858 -0.01521 -0.07025 63 27 H 1S 0.08786 -0.17189 -0.08706 -0.13202 -0.00122 64 28 H 1S -0.01828 0.07986 0.01144 0.01124 -0.02006 65 29 H 1S -0.14182 -0.07254 -0.00064 0.00953 0.01512 66 30 H 1S 0.15476 -0.17483 0.06533 -0.02068 0.04354 66 V Eigenvalues -- 0.25248 1 1 C 1S -0.17879 2 1PX -0.07372 3 1PY -0.06029 4 1PZ 0.02670 5 2 C 1S -0.30364 6 1PX 0.25990 7 1PY -0.02931 8 1PZ 0.08377 9 3 C 1S 0.12180 10 1PX 0.00698 11 1PY 0.32445 12 1PZ -0.09106 13 4 C 1S 0.36307 14 1PX -0.13681 15 1PY -0.11496 16 1PZ 0.00797 17 5 C 1S 0.03212 18 1PX 0.09696 19 1PY -0.00602 20 1PZ 0.01813 21 6 C 1S -0.03306 22 1PX -0.02043 23 1PY 0.05795 24 1PZ -0.04469 25 7 H 1S 0.14754 26 8 H 1S 0.33124 27 9 H 1S -0.26695 28 10 H 1S -0.04412 29 11 H 1S 0.03369 30 12 H 1S 0.13335 31 13 H 1S 0.04164 32 14 H 1S -0.03292 33 15 H 1S -0.32003 34 16 C 1S -0.18897 35 1PX -0.03839 36 1PY 0.07801 37 1PZ 0.04242 38 17 C 1S -0.06181 39 1PX -0.04450 40 1PY -0.15250 41 1PZ -0.01724 42 18 C 1S 0.05812 43 1PX 0.06423 44 1PY -0.04640 45 1PZ 0.00262 46 19 C 1S 0.02806 47 1PX -0.00979 48 1PY 0.02356 49 1PZ 0.02844 50 20 C 1S -0.02748 51 1PX -0.02543 52 1PY -0.00603 53 1PZ -0.02696 54 21 C 1S -0.00073 55 1PX 0.03232 56 1PY -0.01871 57 1PZ -0.01837 58 22 H 1S 0.11823 59 23 H 1S 0.00104 60 24 H 1S -0.03178 61 25 H 1S 0.05310 62 26 H 1S 0.01519 63 27 H 1S 0.20524 64 28 H 1S -0.00895 65 29 H 1S 0.01292 66 30 H 1S -0.03498 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08079 2 1PX 0.03470 1.02038 3 1PY 0.03149 0.00528 1.06166 4 1PZ -0.00859 -0.04645 0.05096 1.08915 5 2 C 1S 0.23323 -0.47160 -0.05035 -0.11851 1.11406 6 1PX 0.41384 -0.64509 -0.07345 -0.20307 -0.01634 7 1PY 0.00257 -0.03472 0.09002 0.00932 0.05705 8 1PZ 0.12638 -0.22869 0.00117 0.08795 -0.02340 9 3 C 1S -0.00389 0.01580 0.01004 0.00405 0.32823 10 1PX -0.00564 0.00327 0.00160 0.02037 0.28359 11 1PY -0.00261 0.02941 0.00208 -0.01127 0.41210 12 1PZ 0.00214 0.01593 -0.03003 -0.05348 -0.04227 13 4 C 1S -0.01787 0.01482 0.01197 -0.00186 -0.00390 14 1PX -0.00638 -0.00735 0.01139 -0.01089 -0.00097 15 1PY -0.01880 0.02328 0.00721 0.00439 -0.01370 16 1PZ 0.00628 -0.01111 -0.00044 0.00022 0.00299 17 5 C 1S -0.00484 -0.00138 0.00861 0.00829 -0.02145 18 1PX -0.00089 -0.00046 0.01228 0.00885 0.01083 19 1PY -0.00458 -0.00930 0.01819 -0.00967 -0.01501 20 1PZ 0.01401 0.01119 0.00467 0.00844 -0.00394 21 6 C 1S 0.19999 0.10699 -0.33763 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.860421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854448 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878162 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867821 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 0.867718 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866795 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863268 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.259875 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.013711 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.213107 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.227300 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.250365 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.245683 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857137 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861440 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856918 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.869327 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.872765 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.862963 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.877461 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877364 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871797 Mulliken charges: 1 1 C -0.251975 2 C -0.186654 3 C 0.014067 4 C -0.269830 5 C -0.245666 6 C -0.248280 7 H 0.139579 8 H 0.145552 9 H 0.141956 10 H 0.121838 11 H 0.122230 12 H 0.132179 13 H 0.132282 14 H 0.133205 15 H 0.136732 16 C -0.259875 17 C -0.013711 18 C -0.213107 19 C -0.227300 20 C -0.250365 21 C -0.245683 22 H 0.142863 23 H 0.138560 24 H 0.143082 25 H 0.130673 26 H 0.127235 27 H 0.137037 28 H 0.122539 29 H 0.122636 30 H 0.128203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019783 2 C -0.041102 3 C 0.014067 4 C 0.008857 5 C 0.009377 6 C 0.006231 16 C 0.020025 17 C -0.013711 18 C -0.074547 19 C 0.043985 20 C 0.002944 21 C 0.004091 APT charges: 1 1 C -0.251975 2 C -0.186654 3 C 0.014067 4 C -0.269830 5 C -0.245666 6 C -0.248280 7 H 0.139579 8 H 0.145552 9 H 0.141956 10 H 0.121838 11 H 0.122230 12 H 0.132179 13 H 0.132282 14 H 0.133205 15 H 0.136732 16 C -0.259875 17 C -0.013711 18 C -0.213107 19 C -0.227300 20 C -0.250365 21 C -0.245683 22 H 0.142863 23 H 0.138560 24 H 0.143082 25 H 0.130673 26 H 0.127235 27 H 0.137037 28 H 0.122539 29 H 0.122636 30 H 0.128203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019783 2 C -0.041102 3 C 0.014067 4 C 0.008857 5 C 0.009377 6 C 0.006231 16 C 0.020025 17 C -0.013711 18 C -0.074547 19 C 0.043985 20 C 0.002944 21 C 0.004091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2700 Y= -0.8729 Z= 1.0449 Tot= 1.3881 N-N= 4.131579770572D+02 E-N=-7.424926954234D+02 KE=-4.349035335899D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096570 -1.161533 2 O -1.066180 -1.131143 3 O -0.966870 -1.029375 4 O -0.958477 -1.017591 5 O -0.934410 -0.999520 6 O -0.901188 -0.959225 7 O -0.804000 -0.855845 8 O -0.781642 -0.832467 9 O -0.757510 -0.813230 10 O -0.732967 -0.789991 11 O -0.666306 -0.721172 12 O -0.631686 -0.680791 13 O -0.594302 -0.633494 14 O -0.577187 -0.625190 15 O -0.553247 -0.580146 16 O -0.548535 -0.596553 17 O -0.537876 -0.580159 18 O -0.527631 -0.573564 19 O -0.507878 -0.546069 20 O -0.496863 -0.517153 21 O -0.477746 -0.526509 22 O -0.477088 -0.515531 23 O -0.468535 -0.483755 24 O -0.462699 -0.501893 25 O -0.445107 -0.508435 26 O -0.435711 -0.472851 27 O -0.426468 -0.455667 28 O -0.415968 -0.482826 29 O -0.409993 -0.470450 30 O -0.405936 -0.446080 31 O -0.395823 -0.448420 32 O -0.354077 -0.425738 33 O -0.282946 -0.362812 34 V 0.007711 -0.330748 35 V 0.076095 -0.290248 36 V 0.141911 -0.229169 37 V 0.145411 -0.234306 38 V 0.149520 -0.223352 39 V 0.154152 -0.215229 40 V 0.155696 -0.213658 41 V 0.168283 -0.224220 42 V 0.172567 -0.228501 43 V 0.178348 -0.230888 44 V 0.182608 -0.237352 45 V 0.188438 -0.217431 46 V 0.197529 -0.234341 47 V 0.204341 -0.260566 48 V 0.206898 -0.270708 49 V 0.211843 -0.255777 50 V 0.214443 -0.263314 51 V 0.218285 -0.253918 52 V 0.223946 -0.252084 53 V 0.225479 -0.249583 54 V 0.227542 -0.250515 55 V 0.230471 -0.238513 56 V 0.232032 -0.267985 57 V 0.234445 -0.235718 58 V 0.237026 -0.267256 59 V 0.239810 -0.259284 60 V 0.240570 -0.276965 61 V 0.240974 -0.272812 62 V 0.241693 -0.261238 63 V 0.244525 -0.254357 64 V 0.245782 -0.259633 65 V 0.250317 -0.250402 66 V 0.252477 -0.245675 Total kinetic energy from orbitals=-4.349035335899D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.614 0.142 73.158 0.372 -0.764 46.203 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055931 0.000018239 -0.000013104 2 6 -0.000032226 -0.000013512 0.000045180 3 6 -0.000008152 -0.000041936 0.000093380 4 6 -0.000008870 -0.000067716 0.000169971 5 6 0.000025945 0.000036969 -0.000072981 6 6 -0.000137750 0.000084791 -0.000113942 7 1 0.000005349 -0.000005660 0.000002475 8 1 -0.000003202 0.000000128 0.000002080 9 1 -0.000037562 -0.000017743 -0.000028429 10 1 0.000003174 0.000001207 -0.000020923 11 1 0.000019103 0.000012415 -0.000028225 12 1 -0.000005477 0.000007226 0.000001832 13 1 -0.000036874 0.000019688 -0.000031559 14 1 0.000029520 -0.000009985 0.000015237 15 1 -0.000007033 -0.000049673 0.000049285 16 6 -0.000044211 -0.000003036 0.000002134 17 6 -0.000014228 -0.000032759 0.000049051 18 6 0.000008250 -0.000001168 0.000009019 19 6 0.000101240 0.000004002 -0.000011517 20 6 0.000131549 0.000016353 -0.000037737 21 6 0.000036305 0.000027005 -0.000055997 22 1 -0.000011850 0.000000672 0.000001262 23 1 -0.000004640 0.000002584 -0.000000380 24 1 0.000014956 0.000000325 0.000001789 25 1 0.000019345 -0.000001321 -0.000001687 26 1 -0.000003742 0.000005750 -0.000008007 27 1 -0.000004960 -0.000003445 0.000004027 28 1 0.000004204 0.000001723 -0.000004921 29 1 0.000010165 0.000005587 -0.000012429 30 1 0.000007599 0.000003289 -0.000004882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169971 RMS 0.000041179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392572 RMS 0.000092225 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00108 0.00266 0.00306 0.00414 Eigenvalues --- 0.00650 0.01250 0.01460 0.01579 0.01633 Eigenvalues --- 0.02192 0.02585 0.02674 0.03006 0.03015 Eigenvalues --- 0.03031 0.03094 0.03243 0.03367 0.03402 Eigenvalues --- 0.03498 0.03559 0.03830 0.03927 0.04524 Eigenvalues --- 0.04856 0.05492 0.05613 0.05734 0.05945 Eigenvalues --- 0.06160 0.06268 0.06605 0.06824 0.06946 Eigenvalues --- 0.07392 0.07636 0.07743 0.07810 0.08661 Eigenvalues --- 0.09264 0.09518 0.09590 0.10023 0.10629 Eigenvalues --- 0.11201 0.13462 0.14583 0.15279 0.15404 Eigenvalues --- 0.15865 0.18124 0.21306 0.23546 0.23713 Eigenvalues --- 0.24450 0.24966 0.25288 0.25322 0.25341 Eigenvalues --- 0.25344 0.25423 0.25454 0.25489 0.25615 Eigenvalues --- 0.26095 0.26240 0.27156 0.27189 0.27521 Eigenvalues --- 0.27607 0.28987 0.31003 0.32111 0.32617 Eigenvalues --- 0.35187 0.36521 0.37671 0.40146 0.41123 Eigenvalues --- 0.43632 0.44772 0.59867 0.70239 RFO step: Lambda=-1.15855590D-04 EMin= 9.87926027D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04064371 RMS(Int)= 0.00061216 Iteration 2 RMS(Cart)= 0.00097129 RMS(Int)= 0.00005395 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82941 0.00009 0.00000 0.00026 0.00030 2.82971 R2 2.90284 -0.00005 0.00000 0.00004 0.00005 2.90289 R3 2.09957 -0.00001 0.00000 0.00039 0.00039 2.09996 R4 2.09442 -0.00001 0.00000 0.00025 0.00025 2.09467 R5 2.54989 0.00010 0.00000 -0.00008 -0.00007 2.54982 R6 2.05905 0.00000 0.00000 0.00029 0.00029 2.05935 R7 2.84959 0.00005 0.00000 -0.00010 -0.00012 2.84947 R8 2.76003 0.00026 0.00000 -0.00081 -0.00081 2.75922 R9 2.90184 0.00001 0.00000 -0.00064 -0.00068 2.90115 R10 2.09823 -0.00004 0.00000 -0.00033 -0.00033 2.09790 R11 2.09690 -0.00006 0.00000 0.00007 0.00007 2.09697 R12 2.89813 -0.00008 0.00000 0.00005 0.00006 2.89819 R13 2.08811 -0.00002 0.00000 -0.00014 -0.00014 2.08797 R14 2.09272 -0.00003 0.00000 -0.00015 -0.00015 2.09257 R15 2.08739 -0.00002 0.00000 0.00013 0.00013 2.08752 R16 2.09171 -0.00005 0.00000 -0.00006 -0.00006 2.09164 R17 2.83807 0.00003 0.00000 0.00039 0.00039 2.83846 R18 2.98251 -0.00007 0.00000 -0.00091 -0.00092 2.98159 R19 2.08431 -0.00001 0.00000 -0.00023 -0.00023 2.08408 R20 2.08244 0.00000 0.00000 0.00125 0.00125 2.08369 R21 2.60059 0.00011 0.00000 -0.00036 -0.00035 2.60024 R22 2.81324 0.00003 0.00000 -0.00081 -0.00081 2.81243 R23 2.04940 0.00000 0.00000 0.00058 0.00058 2.04998 R24 2.98815 0.00006 0.00000 0.00045 0.00045 2.98860 R25 2.08363 -0.00001 0.00000 0.00007 0.00007 2.08370 R26 2.07956 0.00000 0.00000 -0.00011 -0.00011 2.07945 R27 2.95332 -0.00006 0.00000 -0.00002 -0.00002 2.95330 R28 2.08813 -0.00002 0.00000 -0.00020 -0.00020 2.08793 R29 2.08241 0.00000 0.00000 0.00001 0.00001 2.08242 R30 2.08748 0.00000 0.00000 0.00009 0.00009 2.08758 R31 2.08383 0.00000 0.00000 0.00007 0.00007 2.08390 A1 1.96351 0.00004 0.00000 0.00618 0.00600 1.96951 A2 1.89730 -0.00005 0.00000 -0.00318 -0.00312 1.89418 A3 1.91868 0.00003 0.00000 -0.00071 -0.00066 1.91802 A4 1.91744 -0.00002 0.00000 -0.00137 -0.00132 1.91612 A5 1.91635 0.00000 0.00000 -0.00105 -0.00099 1.91536 A6 1.84684 0.00000 0.00000 -0.00031 -0.00034 1.84649 A7 2.16223 0.00003 0.00000 0.00240 0.00219 2.16443 A8 2.00645 -0.00002 0.00000 -0.00162 -0.00153 2.00492 A9 2.11444 -0.00001 0.00000 -0.00088 -0.00079 2.11365 A10 2.13147 -0.00010 0.00000 -0.00279 -0.00306 2.12842 A11 2.08620 0.00011 0.00000 0.00037 0.00049 2.08669 A12 2.06551 -0.00001 0.00000 0.00239 0.00251 2.06801 A13 1.97463 0.00002 0.00000 -0.00521 -0.00553 1.96909 A14 1.88784 0.00000 0.00000 -0.00002 0.00008 1.88792 A15 1.92034 0.00000 0.00000 0.00321 0.00331 1.92366 A16 1.91792 0.00010 0.00000 0.00155 0.00161 1.91953 A17 1.90966 -0.00012 0.00000 0.00155 0.00167 1.91133 A18 1.84918 0.00000 0.00000 -0.00081 -0.00085 1.84833 A19 1.93723 0.00008 0.00000 -0.00256 -0.00279 1.93443 A20 1.91881 0.00000 0.00000 0.00098 0.00109 1.91990 A21 1.91296 -0.00006 0.00000 0.00000 0.00003 1.91299 A22 1.92549 -0.00003 0.00000 0.00014 0.00021 1.92570 A23 1.91248 -0.00001 0.00000 0.00100 0.00107 1.91355 A24 1.85511 0.00001 0.00000 0.00058 0.00054 1.85565 A25 1.92495 0.00000 0.00000 0.00336 0.00320 1.92815 A26 1.92422 0.00001 0.00000 -0.00119 -0.00110 1.92312 A27 1.91433 -0.00001 0.00000 -0.00026 -0.00025 1.91407 A28 1.92709 0.00002 0.00000 -0.00061 -0.00056 1.92653 A29 1.91590 -0.00003 0.00000 -0.00095 -0.00090 1.91500 A30 1.85620 0.00000 0.00000 -0.00052 -0.00054 1.85565 A31 1.79123 0.00019 0.00000 0.00234 0.00233 1.79356 A32 1.98182 -0.00001 0.00000 0.00057 0.00057 1.98239 A33 1.97264 -0.00011 0.00000 -0.00358 -0.00357 1.96907 A34 1.92014 -0.00020 0.00000 0.00038 0.00038 1.92053 A35 1.94083 0.00009 0.00000 -0.00043 -0.00043 1.94040 A36 1.85845 0.00003 0.00000 0.00076 0.00076 1.85921 A37 2.14741 -0.00011 0.00000 0.00031 0.00026 2.14767 A38 2.16918 0.00039 0.00000 0.00542 0.00539 2.17457 A39 1.88202 -0.00022 0.00000 0.00014 0.00010 1.88212 A40 1.95896 0.00016 0.00000 0.00086 0.00085 1.95981 A41 2.12345 -0.00002 0.00000 -0.00168 -0.00167 2.12178 A42 2.03757 -0.00016 0.00000 -0.00161 -0.00162 2.03596 A43 1.76093 -0.00001 0.00000 -0.00146 -0.00148 1.75945 A44 2.00240 -0.00001 0.00000 -0.00071 -0.00071 2.00169 A45 1.96954 0.00002 0.00000 0.00120 0.00121 1.97074 A46 1.91683 0.00005 0.00000 0.00035 0.00036 1.91719 A47 1.94399 -0.00005 0.00000 0.00010 0.00010 1.94409 A48 1.86982 0.00000 0.00000 0.00044 0.00044 1.87026 A49 2.04469 -0.00005 0.00000 0.00030 0.00029 2.04498 A50 1.86936 0.00001 0.00000 0.00011 0.00011 1.86947 A51 1.89738 0.00003 0.00000 -0.00025 -0.00024 1.89713 A52 1.88624 0.00004 0.00000 -0.00008 -0.00007 1.88617 A53 1.88816 -0.00002 0.00000 -0.00026 -0.00026 1.88790 A54 1.87113 -0.00001 0.00000 0.00018 0.00018 1.87131 A55 2.04706 0.00003 0.00000 0.00001 0.00000 2.04707 A56 1.87589 -0.00003 0.00000 0.00014 0.00014 1.87603 A57 1.89503 0.00001 0.00000 0.00013 0.00014 1.89517 A58 1.88777 -0.00004 0.00000 -0.00002 -0.00002 1.88775 A59 1.88451 0.00003 0.00000 0.00001 0.00001 1.88452 A60 1.86603 0.00000 0.00000 -0.00031 -0.00031 1.86573 D1 -0.28588 -0.00002 0.00000 0.02287 0.02290 -0.26298 D2 2.86813 0.00011 0.00000 0.03124 0.03127 2.89941 D3 1.84178 -0.00006 0.00000 0.02298 0.02297 1.86475 D4 -1.28739 0.00007 0.00000 0.03135 0.03134 -1.25605 D5 -2.42735 -0.00006 0.00000 0.02043 0.02046 -2.40690 D6 0.72666 0.00006 0.00000 0.02880 0.02883 0.75549 D7 0.79517 -0.00010 0.00000 -0.03145 -0.03147 0.76371 D8 2.92786 -0.00006 0.00000 -0.03076 -0.03077 2.89709 D9 -1.31701 -0.00005 0.00000 -0.03225 -0.03223 -1.34924 D10 -1.32102 -0.00004 0.00000 -0.03060 -0.03059 -1.35161 D11 0.81167 0.00000 0.00000 -0.02992 -0.02990 0.78177 D12 2.84999 0.00000 0.00000 -0.03140 -0.03136 2.81863 D13 2.93796 -0.00003 0.00000 -0.02883 -0.02885 2.90911 D14 -1.21254 0.00001 0.00000 -0.02814 -0.02816 -1.24070 D15 0.82579 0.00001 0.00000 -0.02963 -0.02962 0.79616 D16 0.00162 0.00012 0.00000 0.01828 0.01832 0.01994 D17 -3.13676 0.00035 0.00000 0.02738 0.02741 -3.10935 D18 3.13006 -0.00001 0.00000 0.00942 0.00945 3.13950 D19 -0.00832 0.00022 0.00000 0.01851 0.01853 0.01021 D20 -0.24460 -0.00012 0.00000 -0.04808 -0.04804 -0.29264 D21 1.88429 0.00003 0.00000 -0.04953 -0.04955 1.83474 D22 -2.38645 0.00003 0.00000 -0.04878 -0.04874 -2.43519 D23 2.89381 -0.00034 0.00000 -0.05707 -0.05703 2.83678 D24 -1.26049 -0.00020 0.00000 -0.05853 -0.05854 -1.31903 D25 0.75196 -0.00020 0.00000 -0.05778 -0.05773 0.69423 D26 3.03037 -0.00027 0.00000 -0.03074 -0.03076 2.99961 D27 -0.59448 -0.00015 0.00000 -0.01489 -0.01489 -0.60937 D28 -0.10813 -0.00005 0.00000 -0.02198 -0.02198 -0.13011 D29 2.55020 0.00007 0.00000 -0.00613 -0.00611 2.54410 D30 0.76201 0.00006 0.00000 0.03666 0.03664 0.79865 D31 2.89723 0.00008 0.00000 0.03580 0.03578 2.93301 D32 -1.35292 0.00006 0.00000 0.03707 0.03709 -1.31583 D33 -1.34994 -0.00003 0.00000 0.03912 0.03914 -1.31081 D34 0.78529 -0.00001 0.00000 0.03825 0.03827 0.82356 D35 2.81832 -0.00003 0.00000 0.03953 0.03958 2.85791 D36 2.90978 -0.00002 0.00000 0.03832 0.03829 2.94807 D37 -1.23818 0.00000 0.00000 0.03746 0.03742 -1.20075 D38 0.79486 -0.00002 0.00000 0.03873 0.03873 0.83359 D39 -1.04875 0.00006 0.00000 0.00214 0.00223 -1.04652 D40 3.10344 0.00003 0.00000 0.00179 0.00185 3.10529 D41 1.06249 0.00003 0.00000 0.00335 0.00338 1.06587 D42 3.10309 0.00002 0.00000 0.00253 0.00259 3.10568 D43 0.97209 -0.00001 0.00000 0.00218 0.00221 0.97431 D44 -1.06886 -0.00001 0.00000 0.00374 0.00375 -1.06511 D45 1.06645 0.00003 0.00000 0.00115 0.00117 1.06762 D46 -1.06455 0.00000 0.00000 0.00080 0.00079 -1.06375 D47 -3.10549 0.00000 0.00000 0.00236 0.00233 -3.10317 D48 1.83132 0.00036 0.00000 0.02406 0.02404 1.85536 D49 -0.89515 0.00011 0.00000 0.00914 0.00914 -0.88601 D50 -2.38007 0.00024 0.00000 0.02624 0.02623 -2.35384 D51 1.17665 -0.00001 0.00000 0.01132 0.01133 1.18798 D52 -0.26068 0.00019 0.00000 0.02493 0.02492 -0.23576 D53 -2.98714 -0.00006 0.00000 0.01001 0.01002 -2.97712 D54 -0.13837 0.00007 0.00000 -0.00677 -0.00677 -0.14514 D55 1.99122 0.00001 0.00000 -0.00667 -0.00667 1.98455 D56 -2.27926 0.00000 0.00000 -0.00689 -0.00689 -2.28615 D57 -2.25299 0.00007 0.00000 -0.00892 -0.00892 -2.26191 D58 -0.12340 0.00001 0.00000 -0.00883 -0.00883 -0.13223 D59 1.88931 0.00000 0.00000 -0.00905 -0.00905 1.88026 D60 1.97557 0.00010 0.00000 -0.00983 -0.00983 1.96574 D61 -2.17803 0.00004 0.00000 -0.00974 -0.00974 -2.18776 D62 -0.16532 0.00003 0.00000 -0.00996 -0.00996 -0.17527 D63 -1.07493 -0.00024 0.00000 -0.01456 -0.01458 -1.08951 D64 2.67004 -0.00016 0.00000 -0.01007 -0.01009 2.65996 D65 1.64509 -0.00013 0.00000 -0.00094 -0.00094 1.64415 D66 -0.89312 -0.00006 0.00000 0.00355 0.00355 -0.88957 D67 -0.90717 -0.00006 0.00000 -0.00844 -0.00845 -0.91562 D68 1.15167 -0.00001 0.00000 -0.00926 -0.00926 1.14241 D69 -2.98316 -0.00001 0.00000 -0.00824 -0.00824 -2.99140 D70 1.66301 -0.00009 0.00000 -0.01277 -0.01278 1.65023 D71 -2.56133 -0.00004 0.00000 -0.01359 -0.01360 -2.57492 D72 -0.41297 -0.00004 0.00000 -0.01257 -0.01257 -0.42555 D73 -0.18587 -0.00003 0.00000 0.00722 0.00721 -0.17866 D74 1.93488 -0.00001 0.00000 0.00741 0.00740 1.94228 D75 -2.33185 0.00000 0.00000 0.00755 0.00754 -2.32431 D76 -2.30613 -0.00003 0.00000 0.00867 0.00867 -2.29747 D77 -0.18538 -0.00001 0.00000 0.00886 0.00886 -0.17653 D78 1.83107 0.00000 0.00000 0.00900 0.00900 1.84007 D79 1.90849 -0.00003 0.00000 0.00783 0.00782 1.91631 D80 -2.25395 -0.00001 0.00000 0.00802 0.00801 -2.24593 D81 -0.23749 0.00000 0.00000 0.00816 0.00816 -0.22933 D82 0.70649 -0.00005 0.00000 -0.00090 -0.00090 0.70559 D83 -1.41695 0.00001 0.00000 -0.00108 -0.00108 -1.41803 D84 2.85277 0.00001 0.00000 -0.00071 -0.00071 2.85206 D85 -1.40544 -0.00005 0.00000 -0.00119 -0.00119 -1.40663 D86 2.75431 0.00001 0.00000 -0.00137 -0.00137 2.75294 D87 0.74084 0.00001 0.00000 -0.00100 -0.00100 0.73984 D88 2.85720 -0.00005 0.00000 -0.00123 -0.00123 2.85596 D89 0.73376 0.00000 0.00000 -0.00141 -0.00141 0.73235 D90 -1.27971 0.00000 0.00000 -0.00104 -0.00104 -1.28075 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.177351 0.001800 NO RMS Displacement 0.040531 0.001200 NO Predicted change in Energy=-6.086115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049288 -0.653028 -0.005228 2 6 0 1.398647 -0.528413 -0.366075 3 6 0 2.175194 0.519463 -0.020303 4 6 0 1.645404 1.669201 0.798909 5 6 0 0.111372 1.721166 0.829890 6 6 0 -0.476305 0.329700 1.095516 7 1 0 -0.657131 -0.481099 -0.919474 8 1 0 1.795406 -1.351251 -0.960293 9 1 0 2.042562 1.570896 1.830924 10 1 0 -0.227081 2.434795 1.602546 11 1 0 -1.578222 0.382069 1.153266 12 1 0 -0.270604 -1.691372 0.313411 13 1 0 -0.130475 -0.040139 2.079759 14 1 0 -0.266957 2.106596 -0.136810 15 1 0 2.041051 2.630710 0.411183 16 6 0 4.449762 1.761399 -0.273981 17 6 0 3.567251 0.560113 -0.459012 18 6 0 4.378958 -0.543701 -0.585761 19 6 0 4.594218 -1.238175 0.712828 20 6 0 5.078834 -0.034055 1.616365 21 6 0 5.410248 1.311696 0.894202 22 1 0 5.039109 2.018147 -1.170094 23 1 0 5.202686 -0.564899 -1.291327 24 1 0 3.688442 -1.691950 1.148127 25 1 0 4.279947 0.160715 2.354348 26 1 0 6.429578 1.235678 0.475221 27 1 0 3.885725 2.668126 0.000836 28 1 0 5.435214 2.109216 1.655387 29 1 0 5.971931 -0.351356 2.178536 30 1 0 5.357454 -2.028711 0.654584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497416 0.000000 3 C 2.514614 1.349306 0.000000 4 C 2.985191 2.499517 1.507873 0.000000 5 C 2.521910 2.854472 2.535010 1.535224 0.000000 6 C 1.536143 2.527459 2.882969 2.526636 1.533656 7 H 1.111251 2.129486 3.135554 3.588635 2.915621 8 H 2.191474 1.089759 2.127767 3.498632 3.934523 9 H 3.562741 3.106207 2.133106 1.110158 2.180400 10 H 3.485857 3.911401 3.474631 2.176733 1.104905 11 H 2.179718 3.463975 3.935006 3.489132 2.180018 12 H 1.108454 2.144895 3.313772 3.898750 3.472474 13 H 2.174717 2.925530 3.168521 2.777799 2.173214 14 H 2.771321 3.125711 2.914904 2.173479 1.107338 15 H 3.914825 3.316153 2.159060 1.109670 2.173993 16 C 5.113036 3.815890 2.603923 3.004000 4.476804 17 C 3.841482 2.428244 1.460117 2.550674 3.866835 18 C 4.467476 2.988436 2.511302 3.779757 5.034479 19 C 4.734992 3.446660 3.078709 4.141949 5.372830 20 C 5.413902 4.209303 3.378785 3.918898 5.326821 21 C 5.871597 4.589907 3.453915 3.782981 5.315062 22 H 5.863776 4.514906 3.430755 3.939032 5.326418 23 H 5.407869 3.915116 3.457897 4.691966 5.970522 24 H 4.047248 2.981575 2.923268 3.948834 4.954399 25 H 4.997205 4.022125 3.193376 3.411120 4.704891 26 H 6.765630 5.397228 4.342614 4.814669 6.346749 27 H 5.149217 4.066699 2.746473 2.579498 3.978669 28 H 6.361399 5.228506 3.995370 3.910221 5.401419 29 H 6.412091 5.236537 4.473078 4.970398 6.360845 30 H 5.617893 4.354859 4.132245 5.241631 6.450867 6 7 8 9 10 6 C 0.000000 7 H 2.179514 0.000000 8 H 3.494655 2.602645 0.000000 9 H 2.902772 4.366201 4.048570 0.000000 10 H 2.179591 3.879171 4.999274 2.439213 0.000000 11 H 1.104671 2.426875 4.341992 3.870736 2.498222 12 H 2.176864 1.770359 2.450796 4.277379 4.323080 13 H 1.106849 3.076884 3.830136 2.716513 2.522373 14 H 2.172513 2.731478 4.109522 3.081043 1.770498 15 H 3.478511 4.328302 4.218685 1.771686 2.569465 16 C 5.309559 5.614785 4.147917 3.203362 5.084061 17 C 4.338202 4.375106 2.654059 2.930898 4.707591 18 C 5.211824 5.047522 2.732610 3.971226 5.905568 19 C 5.321173 5.551057 3.262740 3.956256 6.125947 20 C 5.591349 6.287418 4.376651 3.441054 5.852192 21 C 5.971294 6.581537 4.857729 3.505131 5.791596 22 H 6.197067 6.225447 4.681716 4.264439 5.966062 23 H 6.224810 5.872201 3.512476 4.929143 6.845074 24 H 4.629790 4.962372 2.853962 3.717700 5.706825 25 H 4.922921 5.958572 4.409743 2.696011 5.103915 26 H 6.992624 7.423877 5.498041 4.603935 6.857103 27 H 5.068912 5.603761 4.631263 2.819643 4.419853 28 H 6.198887 7.103261 5.662581 3.439578 5.671894 29 H 6.573927 7.318399 5.319342 4.388146 6.820715 30 H 6.307874 6.406871 3.969253 5.032838 7.211696 11 12 13 14 15 11 H 0.000000 12 H 2.591212 0.000000 13 H 1.769921 2.422022 0.000000 14 H 2.521449 3.824563 3.088735 0.000000 15 H 4.325067 4.902418 3.825325 2.429381 0.000000 16 C 6.346351 5.877798 5.455658 4.731322 2.650857 17 C 5.395093 4.516077 4.525355 4.146875 2.715493 18 C 6.274493 4.872790 5.262467 5.367510 4.066521 19 C 6.396732 4.902184 5.062263 5.961577 4.645204 20 C 6.686106 5.749859 5.229883 6.019427 4.216820 21 C 7.054788 6.451962 5.825171 5.824561 3.650287 22 H 7.201654 6.644875 6.443810 5.406462 3.444419 23 H 7.270040 5.813865 6.331050 6.195707 4.806911 24 H 5.660330 4.046084 4.263865 5.632513 4.684269 25 H 5.984124 5.320072 4.423524 5.537749 3.858681 26 H 8.081662 7.313429 6.872885 6.780609 4.605365 27 H 6.033976 6.031418 5.271289 4.192735 1.890134 28 H 7.240404 6.985824 5.981364 5.977184 3.652443 29 H 7.654665 6.651584 6.111135 7.094088 5.240999 30 H 7.359629 5.648472 6.008569 7.025744 5.724332 16 17 18 19 20 16 C 0.000000 17 C 1.502048 0.000000 18 C 2.327166 1.375986 0.000000 19 C 3.161029 2.379434 1.488276 0.000000 20 C 2.681939 2.635357 2.366204 1.581498 0.000000 21 C 1.577790 2.406804 2.587731 2.683402 1.562818 22 H 1.102845 2.190403 2.709300 3.787737 3.460847 23 H 2.648310 2.152451 1.084804 2.200039 2.958345 24 H 3.811511 2.769363 2.191268 1.102645 2.213832 25 H 3.082067 2.929582 3.024938 2.179506 1.104887 26 H 2.181137 3.085789 2.914947 3.089491 2.176911 27 H 1.102641 2.180965 3.302001 4.033371 3.366783 28 H 2.194209 3.218647 3.629930 3.577809 2.173049 29 H 3.577090 3.683737 3.196232 2.198372 1.101970 30 H 4.006379 3.338702 2.168217 1.100395 2.231883 21 22 23 24 25 21 C 0.000000 22 H 2.213174 0.000000 23 H 2.888119 2.591058 0.000000 24 H 3.471453 4.578566 3.084495 0.000000 25 H 2.175859 4.055622 3.830001 2.288496 0.000000 26 H 1.104698 2.291882 2.805002 4.066649 3.050832 27 H 2.227594 1.767440 3.722435 4.512811 3.461436 28 H 1.102753 2.854564 3.985986 4.213952 2.370621 29 H 2.175027 4.206902 3.560518 2.841347 1.776495 30 H 3.349407 4.450601 2.439932 1.772736 2.973854 26 27 28 29 30 26 H 0.000000 27 H 2.957725 0.000000 28 H 1.773308 2.334702 0.000000 29 H 2.372637 4.267541 2.572191 0.000000 30 H 3.440619 4.965245 4.257945 2.348091 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705887 1.207509 -0.196679 2 6 0 1.261129 1.115130 -0.579299 3 6 0 0.512460 0.001590 -0.437352 4 6 0 1.073023 -1.266621 0.155181 5 6 0 2.607929 -1.284019 0.181111 6 6 0 3.159805 0.048250 0.703216 7 1 0 3.316625 1.224555 -1.124896 8 1 0 0.842342 2.023781 -1.011209 9 1 0 0.674977 -1.372500 1.186103 10 1 0 2.965869 -2.120143 0.808479 11 1 0 4.262792 0.014367 0.753916 12 1 0 2.900737 2.173668 0.310510 13 1 0 2.805975 0.219278 1.737947 14 1 0 2.994677 -1.472793 -0.839177 15 1 0 0.701810 -2.148925 -0.406165 16 6 0 -1.729590 -1.229378 -0.925556 17 6 0 -0.878725 0.007618 -0.880646 18 6 0 -1.718901 1.094499 -0.802338 19 6 0 -1.950139 1.529175 0.602137 20 6 0 -2.402111 0.165785 1.263972 21 6 0 -2.699665 -1.029964 0.302699 22 1 0 -2.313419 -1.329773 -1.855788 23 1 0 -2.543940 1.225579 -1.494384 24 1 0 -1.055764 1.917046 1.117381 25 1 0 -1.597366 -0.142447 1.955458 26 1 0 -3.721237 -0.903448 -0.098228 27 1 0 -1.141882 -2.156631 -0.822516 28 1 0 -2.702870 -1.955682 0.901947 29 1 0 -3.302287 0.349770 1.872389 30 1 0 -2.733655 2.296851 0.689570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7971537 0.6155454 0.5486701 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6579929565 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\CP2215_photocyclic_sm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002987 0.001812 -0.000625 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669708675206E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0015 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 0.000007145 -0.000028655 -0.000002135 2 6 -0.000010809 -0.000002841 -0.000026961 3 6 0.000034626 -0.000012757 0.000005728 4 6 0.000021181 0.000024186 -0.000011954 5 6 -0.000019708 0.000018310 0.000043118 6 6 -0.000030857 0.000014706 -0.000008849 7 1 -0.000001864 -0.000006824 0.000004828 8 1 -0.000003390 0.000009370 -0.000001835 9 1 -0.000013739 -0.000006597 0.000004157 10 1 0.000002235 -0.000001154 -0.000002966 11 1 0.000003330 0.000003425 -0.000008570 12 1 0.000007829 0.000003456 0.000005028 13 1 -0.000008367 0.000000465 0.000001627 14 1 -0.000004662 -0.000005768 0.000000946 15 1 0.000003446 -0.000000221 -0.000002039 16 6 0.000005692 -0.000002698 -0.000009482 17 6 -0.000007247 -0.000010339 -0.000003354 18 6 -0.000004269 -0.000001088 -0.000001859 19 6 0.000010288 -0.000003767 0.000004204 20 6 0.000004083 -0.000001142 0.000002757 21 6 0.000002339 0.000004205 0.000001266 22 1 -0.000002298 0.000003927 -0.000000313 23 1 0.000000235 0.000001259 -0.000001182 24 1 0.000004320 -0.000000706 0.000002947 25 1 -0.000000959 -0.000000751 0.000001781 26 1 0.000000311 -0.000001153 0.000000632 27 1 0.000000136 0.000003342 0.000004472 28 1 0.000001227 0.000000808 -0.000000826 29 1 0.000000732 0.000000209 -0.000001517 30 1 -0.000000987 -0.000001205 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043118 RMS 0.000010284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036314 RMS 0.000006982 Search for a local minimum. Step number 2 out of a maximum of 180 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= -6.09D-05 DEPred=-6.09D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7504D-01 Trust test= 1.00D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00099 0.00109 0.00266 0.00307 0.00413 Eigenvalues --- 0.00649 0.01246 0.01452 0.01567 0.01631 Eigenvalues --- 0.02191 0.02585 0.02675 0.03006 0.03015 Eigenvalues --- 0.03030 0.03094 0.03242 0.03367 0.03401 Eigenvalues --- 0.03498 0.03558 0.03830 0.03927 0.04521 Eigenvalues --- 0.04855 0.05490 0.05612 0.05733 0.05945 Eigenvalues --- 0.06160 0.06268 0.06605 0.06824 0.06946 Eigenvalues --- 0.07392 0.07636 0.07743 0.07810 0.08661 Eigenvalues --- 0.09265 0.09519 0.09589 0.10023 0.10614 Eigenvalues --- 0.11200 0.13457 0.14580 0.15277 0.15396 Eigenvalues --- 0.15861 0.18122 0.21305 0.23546 0.23712 Eigenvalues --- 0.24449 0.24965 0.25288 0.25322 0.25341 Eigenvalues --- 0.25344 0.25423 0.25454 0.25489 0.25615 Eigenvalues --- 0.26092 0.26240 0.27156 0.27189 0.27521 Eigenvalues --- 0.27606 0.28987 0.31003 0.32110 0.32618 Eigenvalues --- 0.35186 0.36516 0.37669 0.40142 0.41121 Eigenvalues --- 0.43638 0.44768 0.59861 0.70223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.33570270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05366 -0.05366 Iteration 1 RMS(Cart)= 0.00244576 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 0.00001 0.00002 -0.00003 -0.00002 2.82969 R2 2.90289 0.00002 0.00000 0.00008 0.00008 2.90297 R3 2.09996 0.00000 0.00002 -0.00003 -0.00001 2.09995 R4 2.09467 0.00000 0.00001 0.00004 0.00005 2.09473 R5 2.54982 0.00002 0.00000 0.00001 0.00000 2.54982 R6 2.05935 -0.00001 0.00002 0.00000 0.00001 2.05936 R7 2.84947 0.00003 -0.00001 0.00003 0.00002 2.84949 R8 2.75922 0.00001 -0.00004 -0.00002 -0.00006 2.75916 R9 2.90115 0.00004 -0.00004 0.00009 0.00005 2.90120 R10 2.09790 0.00000 -0.00002 0.00001 -0.00001 2.09789 R11 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09697 R12 2.89819 0.00001 0.00000 0.00000 0.00000 2.89819 R13 2.08797 0.00000 -0.00001 -0.00002 -0.00003 2.08794 R14 2.09257 0.00000 -0.00001 0.00001 0.00001 2.09257 R15 2.08752 0.00000 0.00001 0.00002 0.00003 2.08755 R16 2.09164 0.00000 0.00000 0.00000 -0.00001 2.09164 R17 2.83846 0.00001 0.00002 0.00002 0.00004 2.83850 R18 2.98159 0.00000 -0.00005 0.00001 -0.00003 2.98156 R19 2.08408 0.00000 -0.00001 -0.00002 -0.00003 2.08405 R20 2.08369 0.00000 0.00007 0.00003 0.00009 2.08378 R21 2.60024 0.00001 -0.00002 0.00001 -0.00001 2.60023 R22 2.81243 0.00001 -0.00004 0.00003 -0.00001 2.81242 R23 2.04998 0.00000 0.00003 0.00001 0.00004 2.05002 R24 2.98860 0.00000 0.00002 -0.00001 0.00001 2.98861 R25 2.08370 0.00000 0.00000 -0.00001 -0.00001 2.08369 R26 2.07945 0.00000 -0.00001 0.00000 -0.00001 2.07944 R27 2.95330 0.00000 0.00000 0.00000 0.00000 2.95330 R28 2.08793 0.00000 -0.00001 0.00001 0.00000 2.08793 R29 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R30 2.08758 0.00000 0.00000 0.00000 0.00001 2.08758 R31 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A1 1.96951 0.00001 0.00032 0.00036 0.00067 1.97018 A2 1.89418 0.00000 -0.00017 0.00009 -0.00008 1.89411 A3 1.91802 0.00000 -0.00004 -0.00027 -0.00030 1.91773 A4 1.91612 0.00000 -0.00007 -0.00003 -0.00010 1.91602 A5 1.91536 0.00000 -0.00005 -0.00018 -0.00022 1.91514 A6 1.84649 0.00000 -0.00002 0.00001 -0.00001 1.84648 A7 2.16443 0.00001 0.00012 0.00018 0.00028 2.16471 A8 2.00492 0.00000 -0.00008 -0.00010 -0.00018 2.00474 A9 2.11365 -0.00001 -0.00004 -0.00007 -0.00010 2.11355 A10 2.12842 -0.00001 -0.00016 -0.00009 -0.00027 2.12815 A11 2.08669 0.00000 0.00003 -0.00004 -0.00001 2.08668 A12 2.06801 0.00002 0.00013 0.00013 0.00027 2.06828 A13 1.96909 0.00001 -0.00030 0.00001 -0.00031 1.96879 A14 1.88792 0.00000 0.00000 0.00002 0.00003 1.88795 A15 1.92366 0.00000 0.00018 -0.00002 0.00017 1.92382 A16 1.91953 -0.00001 0.00009 -0.00020 -0.00011 1.91942 A17 1.91133 0.00000 0.00009 0.00005 0.00015 1.91148 A18 1.84833 0.00001 -0.00005 0.00013 0.00009 1.84842 A19 1.93443 0.00000 -0.00015 0.00017 0.00001 1.93444 A20 1.91990 0.00000 0.00006 -0.00004 0.00003 1.91993 A21 1.91299 0.00000 0.00000 -0.00003 -0.00003 1.91297 A22 1.92570 0.00000 0.00001 -0.00001 0.00001 1.92571 A23 1.91355 -0.00001 0.00006 -0.00015 -0.00009 1.91346 A24 1.85565 0.00000 0.00003 0.00004 0.00007 1.85572 A25 1.92815 0.00000 0.00017 0.00037 0.00053 1.92868 A26 1.92312 0.00000 -0.00006 -0.00017 -0.00022 1.92290 A27 1.91407 0.00000 -0.00001 -0.00002 -0.00003 1.91404 A28 1.92653 0.00000 -0.00003 -0.00016 -0.00018 1.92634 A29 1.91500 0.00000 -0.00005 -0.00003 -0.00007 1.91493 A30 1.85565 0.00000 -0.00003 -0.00002 -0.00005 1.85561 A31 1.79356 0.00001 0.00012 0.00001 0.00013 1.79369 A32 1.98239 0.00000 0.00003 0.00006 0.00009 1.98247 A33 1.96907 0.00000 -0.00019 -0.00004 -0.00023 1.96884 A34 1.92053 -0.00001 0.00002 0.00005 0.00007 1.92060 A35 1.94040 0.00000 -0.00002 -0.00007 -0.00010 1.94030 A36 1.85921 0.00000 0.00004 -0.00001 0.00004 1.85924 A37 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A38 2.17457 0.00002 0.00029 -0.00008 0.00020 2.17478 A39 1.88212 -0.00001 0.00001 0.00001 0.00002 1.88214 A40 1.95981 0.00001 0.00005 0.00006 0.00010 1.95991 A41 2.12178 0.00000 -0.00009 -0.00004 -0.00013 2.12165 A42 2.03596 -0.00001 -0.00009 -0.00002 -0.00011 2.03584 A43 1.75945 0.00000 -0.00008 0.00001 -0.00007 1.75939 A44 2.00169 0.00000 -0.00004 0.00005 0.00001 2.00170 A45 1.97074 0.00000 0.00006 -0.00002 0.00004 1.97078 A46 1.91719 0.00000 0.00002 -0.00002 0.00000 1.91719 A47 1.94409 0.00000 0.00001 0.00002 0.00002 1.94411 A48 1.87026 0.00000 0.00002 -0.00003 -0.00001 1.87025 A49 2.04498 0.00000 0.00002 -0.00006 -0.00004 2.04494 A50 1.86947 0.00000 0.00001 0.00001 0.00002 1.86949 A51 1.89713 0.00000 -0.00001 0.00001 -0.00001 1.89712 A52 1.88617 0.00000 0.00000 0.00003 0.00002 1.88620 A53 1.88790 0.00000 -0.00001 0.00000 -0.00001 1.88789 A54 1.87131 0.00000 0.00001 0.00001 0.00002 1.87133 A55 2.04707 0.00001 0.00000 -0.00003 -0.00003 2.04703 A56 1.87603 0.00000 0.00001 0.00002 0.00003 1.87605 A57 1.89517 0.00000 0.00001 0.00001 0.00001 1.89518 A58 1.88775 0.00000 0.00000 -0.00002 -0.00002 1.88773 A59 1.88452 0.00000 0.00000 0.00003 0.00003 1.88455 A60 1.86573 0.00000 -0.00002 0.00000 -0.00002 1.86571 D1 -0.26298 0.00001 0.00123 0.00215 0.00338 -0.25960 D2 2.89941 0.00001 0.00168 0.00178 0.00346 2.90287 D3 1.86475 0.00000 0.00123 0.00241 0.00364 1.86839 D4 -1.25605 0.00000 0.00168 0.00204 0.00372 -1.25233 D5 -2.40690 0.00000 0.00110 0.00232 0.00342 -2.40348 D6 0.75549 0.00000 0.00155 0.00196 0.00350 0.75899 D7 0.76371 -0.00001 -0.00169 -0.00198 -0.00367 0.76004 D8 2.89709 -0.00001 -0.00165 -0.00204 -0.00369 2.89339 D9 -1.34924 -0.00001 -0.00173 -0.00217 -0.00389 -1.35313 D10 -1.35161 -0.00001 -0.00164 -0.00231 -0.00395 -1.35556 D11 0.78177 0.00000 -0.00160 -0.00237 -0.00397 0.77779 D12 2.81863 0.00000 -0.00168 -0.00249 -0.00418 2.81445 D13 2.90911 -0.00001 -0.00155 -0.00220 -0.00375 2.90536 D14 -1.24070 0.00000 -0.00151 -0.00226 -0.00377 -1.24447 D15 0.79616 0.00000 -0.00159 -0.00239 -0.00398 0.79219 D16 0.01994 0.00000 0.00098 -0.00107 -0.00008 0.01986 D17 -3.10935 0.00001 0.00147 -0.00102 0.00046 -3.10890 D18 3.13950 0.00000 0.00051 -0.00068 -0.00017 3.13933 D19 0.01021 0.00001 0.00099 -0.00063 0.00037 0.01058 D20 -0.29264 0.00000 -0.00258 -0.00017 -0.00274 -0.29538 D21 1.83474 0.00000 -0.00266 -0.00039 -0.00305 1.83168 D22 -2.43519 0.00000 -0.00262 -0.00023 -0.00284 -2.43803 D23 2.83678 -0.00001 -0.00306 -0.00022 -0.00328 2.83351 D24 -1.31903 -0.00001 -0.00314 -0.00044 -0.00359 -1.32261 D25 0.69423 -0.00001 -0.00310 -0.00028 -0.00337 0.69085 D26 2.99961 -0.00001 -0.00165 0.00006 -0.00159 2.99802 D27 -0.60937 -0.00001 -0.00080 -0.00013 -0.00093 -0.61029 D28 -0.13011 0.00000 -0.00118 0.00011 -0.00107 -0.13117 D29 2.54410 0.00000 -0.00033 -0.00008 -0.00040 2.54370 D30 0.79865 -0.00001 0.00197 0.00021 0.00218 0.80082 D31 2.93301 0.00000 0.00192 0.00029 0.00221 2.93522 D32 -1.31583 0.00000 0.00199 0.00031 0.00230 -1.31353 D33 -1.31081 -0.00001 0.00210 0.00032 0.00242 -1.30839 D34 0.82356 0.00000 0.00205 0.00040 0.00245 0.82601 D35 2.85791 0.00000 0.00212 0.00041 0.00254 2.86045 D36 2.94807 -0.00001 0.00205 0.00024 0.00229 2.95036 D37 -1.20075 0.00000 0.00201 0.00032 0.00232 -1.19843 D38 0.83359 0.00000 0.00208 0.00033 0.00241 0.83600 D39 -1.04652 0.00001 0.00012 0.00093 0.00105 -1.04547 D40 3.10529 0.00001 0.00010 0.00100 0.00110 3.10639 D41 1.06587 0.00001 0.00018 0.00112 0.00131 1.06718 D42 3.10568 0.00001 0.00014 0.00086 0.00101 3.10669 D43 0.97431 0.00000 0.00012 0.00093 0.00105 0.97536 D44 -1.06511 0.00000 0.00020 0.00106 0.00126 -1.06385 D45 1.06762 0.00001 0.00006 0.00091 0.00097 1.06859 D46 -1.06375 0.00000 0.00004 0.00097 0.00102 -1.06274 D47 -3.10317 0.00000 0.00012 0.00110 0.00122 -3.10194 D48 1.85536 0.00001 0.00129 -0.00008 0.00121 1.85657 D49 -0.88601 0.00001 0.00049 0.00011 0.00060 -0.88541 D50 -2.35384 0.00001 0.00141 0.00002 0.00142 -2.35241 D51 1.18798 0.00000 0.00061 0.00020 0.00081 1.18879 D52 -0.23576 0.00001 0.00134 0.00002 0.00136 -0.23440 D53 -2.97712 0.00000 0.00054 0.00021 0.00075 -2.97638 D54 -0.14514 0.00000 -0.00036 -0.00020 -0.00056 -0.14570 D55 1.98455 0.00000 -0.00036 -0.00023 -0.00059 1.98396 D56 -2.28615 0.00000 -0.00037 -0.00022 -0.00059 -2.28674 D57 -2.26191 0.00000 -0.00048 -0.00029 -0.00077 -2.26268 D58 -0.13223 0.00000 -0.00047 -0.00032 -0.00080 -0.13302 D59 1.88026 0.00000 -0.00049 -0.00031 -0.00080 1.87947 D60 1.96574 0.00001 -0.00053 -0.00027 -0.00080 1.96493 D61 -2.18776 0.00000 -0.00052 -0.00031 -0.00083 -2.18859 D62 -0.17527 0.00000 -0.00053 -0.00030 -0.00083 -0.17610 D63 -1.08951 -0.00001 -0.00078 0.00006 -0.00072 -1.09023 D64 2.65996 -0.00001 -0.00054 0.00009 -0.00045 2.65950 D65 1.64415 -0.00001 -0.00005 -0.00010 -0.00015 1.64399 D66 -0.88957 0.00000 0.00019 -0.00007 0.00012 -0.88945 D67 -0.91562 0.00000 -0.00045 0.00015 -0.00030 -0.91593 D68 1.14241 0.00000 -0.00050 0.00016 -0.00034 1.14206 D69 -2.99140 0.00000 -0.00044 0.00013 -0.00031 -2.99171 D70 1.65023 0.00000 -0.00069 0.00012 -0.00057 1.64966 D71 -2.57492 0.00000 -0.00073 0.00012 -0.00061 -2.57553 D72 -0.42555 0.00000 -0.00067 0.00010 -0.00058 -0.42612 D73 -0.17866 0.00000 0.00039 -0.00026 0.00013 -0.17852 D74 1.94228 0.00000 0.00040 -0.00025 0.00015 1.94243 D75 -2.32431 0.00000 0.00040 -0.00023 0.00018 -2.32413 D76 -2.29747 0.00000 0.00047 -0.00031 0.00016 -2.29731 D77 -0.17653 0.00000 0.00048 -0.00030 0.00017 -0.17635 D78 1.84007 0.00000 0.00048 -0.00028 0.00020 1.84027 D79 1.91631 0.00000 0.00042 -0.00027 0.00015 1.91647 D80 -2.24593 0.00000 0.00043 -0.00026 0.00017 -2.24576 D81 -0.22933 0.00000 0.00044 -0.00024 0.00020 -0.22913 D82 0.70559 0.00000 -0.00005 0.00031 0.00026 0.70585 D83 -1.41803 0.00000 -0.00006 0.00032 0.00026 -1.41776 D84 2.85206 0.00000 -0.00004 0.00032 0.00028 2.85234 D85 -1.40663 0.00000 -0.00006 0.00031 0.00025 -1.40638 D86 2.75294 0.00000 -0.00007 0.00032 0.00025 2.75319 D87 0.73984 0.00000 -0.00005 0.00032 0.00027 0.74010 D88 2.85596 0.00000 -0.00007 0.00028 0.00021 2.85618 D89 0.73235 0.00000 -0.00008 0.00029 0.00022 0.73257 D90 -1.28075 0.00000 -0.00006 0.00029 0.00023 -1.28052 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012212 0.001800 NO RMS Displacement 0.002446 0.001200 NO Predicted change in Energy=-2.775592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049811 -0.653405 -0.004806 2 6 0 1.398149 -0.528491 -0.365413 3 6 0 2.175011 0.518844 -0.018699 4 6 0 1.645198 1.667843 0.801550 5 6 0 0.111139 1.721780 0.828943 6 6 0 -0.478951 0.331140 1.093548 7 1 0 -0.657371 -0.484268 -0.919752 8 1 0 1.794726 -1.350800 -0.960498 9 1 0 2.039619 1.566780 1.834343 10 1 0 -0.228225 2.436048 1.600587 11 1 0 -1.581001 0.384959 1.147561 12 1 0 -0.270122 -1.691294 0.316100 13 1 0 -0.136937 -0.038253 2.079288 14 1 0 -0.264422 2.107335 -0.138790 15 1 0 2.043202 2.629554 0.416755 16 6 0 4.449104 1.761399 -0.273604 17 6 0 3.566863 0.559777 -0.457921 18 6 0 4.378846 -0.543743 -0.585414 19 6 0 4.595725 -1.238170 0.712924 20 6 0 5.081262 -0.033910 1.615791 21 6 0 5.411440 1.311858 0.893094 22 1 0 5.037007 2.018952 -1.170416 23 1 0 5.202019 -0.564451 -1.291673 24 1 0 3.690521 -1.692016 1.149328 25 1 0 4.283313 0.160724 2.354822 26 1 0 6.430137 1.235907 0.472553 27 1 0 3.884811 2.667644 0.002472 28 1 0 5.437525 2.109415 1.654202 29 1 0 5.975182 -0.350991 2.176774 30 1 0 5.358973 -2.028629 0.653830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497408 0.000000 3 C 2.514796 1.349309 0.000000 4 C 2.985207 2.499344 1.507883 0.000000 5 C 2.522409 2.854225 2.534783 1.535252 0.000000 6 C 1.536186 2.528049 2.883720 2.526667 1.533657 7 H 1.111244 2.129416 3.136961 3.591141 2.918080 8 H 2.191353 1.089767 2.127714 3.498482 3.934122 9 H 3.560534 3.104926 2.133135 1.110154 2.180341 10 H 3.486235 3.911360 3.474666 2.176767 1.104890 11 H 2.179608 3.463931 3.935189 3.489108 2.179896 12 H 1.108482 2.144692 3.312926 3.897168 3.472383 13 H 2.174730 2.928034 3.171279 2.778378 2.173159 14 H 2.772308 3.124593 2.913514 2.173487 1.107342 15 H 3.916151 3.316795 2.159188 1.109667 2.174125 16 C 5.113098 3.815802 2.603923 3.004429 4.476061 17 C 3.841544 2.428210 1.460083 2.550858 3.866303 18 C 4.467901 2.988843 2.511402 3.779896 5.034513 19 C 4.736887 3.448325 3.079322 4.142267 5.374596 20 C 5.416459 4.211306 3.379850 3.919883 5.329512 21 C 5.873138 4.590994 3.454665 3.784136 5.316516 22 H 5.863093 4.514286 3.430422 3.939073 5.324464 23 H 5.407926 3.915186 3.457856 4.692089 5.970002 24 H 4.049793 2.983822 2.923860 3.948791 4.956675 25 H 5.000661 4.024781 3.194806 3.412288 4.708740 26 H 6.766617 5.397794 4.342994 4.815646 6.347663 27 H 5.148852 4.066215 2.746126 2.579534 3.977224 28 H 6.363674 5.230100 3.996562 3.912000 5.403860 29 H 6.414928 5.238650 4.474150 4.971488 6.363964 30 H 5.619607 4.356305 4.132738 5.241932 6.452596 6 7 8 9 10 6 C 0.000000 7 H 2.179473 0.000000 8 H 3.495373 2.601023 0.000000 9 H 2.901513 4.366416 4.047639 0.000000 10 H 2.179585 3.881304 4.999171 2.439956 0.000000 11 H 1.104685 2.425372 4.341924 3.870046 2.498440 12 H 2.176757 1.770369 2.451375 4.272588 4.322802 13 H 1.106846 3.076365 3.833328 2.715423 2.521835 14 H 2.172452 2.735090 4.107797 3.081243 1.770535 15 H 3.478794 4.333040 4.219216 1.771738 2.568712 16 C 5.310411 5.615747 4.147689 3.207326 5.083813 17 C 4.339117 4.375783 2.653932 2.932747 4.707499 18 C 5.213685 5.047653 2.733076 3.972595 5.906171 19 C 5.325405 5.552389 3.264755 3.957146 6.128485 20 C 5.596603 6.289969 4.378674 3.444062 5.855901 21 C 5.974838 6.583536 4.858618 3.510002 5.793977 22 H 6.196776 6.225342 4.680991 4.268181 5.964486 23 H 6.226137 5.871730 3.512502 4.931014 6.845123 24 H 4.634734 4.964264 2.856892 3.716783 5.709739 25 H 4.929402 5.962316 4.412382 2.698528 5.108810 26 H 6.995693 7.424977 5.498338 4.608752 6.859051 27 H 5.068739 5.605040 4.630730 2.823542 4.418673 28 H 6.203328 7.106349 5.663897 3.445675 5.675411 29 H 6.579857 7.320998 5.321495 4.391328 6.825089 30 H 6.312147 6.407621 3.971065 5.033755 7.214324 11 12 13 14 15 11 H 0.000000 12 H 2.592404 0.000000 13 H 1.769899 2.420561 0.000000 14 H 2.520844 3.825773 3.088636 0.000000 15 H 4.325174 4.902176 3.825469 2.430324 0.000000 16 C 6.346374 5.877069 5.459544 4.728126 2.649274 17 C 5.395242 4.515406 4.529151 4.144337 2.714881 18 C 6.275783 4.872628 5.267680 5.365410 4.065635 19 C 6.401203 4.902985 5.069994 5.961448 4.643531 20 C 6.691818 5.750951 5.238745 6.019952 4.214444 21 C 7.058195 6.452286 5.832182 5.823485 3.648047 22 H 7.200068 6.643890 6.446888 5.401594 3.443082 23 H 7.270530 5.813695 6.335986 6.192703 4.806092 24 H 5.665930 4.047340 4.271907 5.633462 4.682552 25 H 5.991488 5.321666 4.433297 5.539791 3.856076 26 H 8.084434 7.313444 6.879792 6.778662 4.603321 27 H 6.032991 6.030106 5.273471 4.189277 1.888016 28 H 7.245008 6.986641 5.988974 5.977209 3.650103 29 H 7.661384 6.652996 6.120891 7.094919 5.238491 30 H 7.364265 5.649298 6.016523 7.025455 5.722693 16 17 18 19 20 16 C 0.000000 17 C 1.502071 0.000000 18 C 2.327196 1.375982 0.000000 19 C 3.161037 2.379507 1.488270 0.000000 20 C 2.681897 2.635555 2.366141 1.581505 0.000000 21 C 1.577771 2.406934 2.587565 2.683374 1.562818 22 H 1.102830 2.190471 2.709762 3.788211 3.461091 23 H 2.648192 2.152386 1.084825 2.199977 2.957939 24 H 3.811333 2.769316 2.191267 1.102642 2.213835 25 H 3.081926 2.929858 3.024960 2.179526 1.104885 26 H 2.181143 3.085656 2.914489 3.089321 2.176899 27 H 1.102690 2.180862 3.301922 4.033055 3.366405 28 H 2.194203 3.218978 3.629866 3.577843 2.173071 29 H 3.577075 3.683900 3.196111 2.198373 1.101969 30 H 4.006533 3.338786 2.168239 1.100393 2.231905 21 22 23 24 25 21 C 0.000000 22 H 2.213200 0.000000 23 H 2.887490 2.591506 0.000000 24 H 3.471380 4.578812 3.084561 0.000000 25 H 2.175874 4.055659 3.829729 2.288507 0.000000 26 H 1.104702 2.292012 2.803935 4.066479 3.050870 27 H 2.227545 1.767491 3.722403 4.512169 3.460780 28 H 1.102752 2.854306 3.985373 4.214001 2.370753 29 H 2.175020 4.207195 3.559982 2.841421 1.776507 30 H 3.349456 4.451342 2.439966 1.772726 2.973833 26 27 28 29 30 26 H 0.000000 27 H 2.957961 0.000000 28 H 1.773298 2.334684 0.000000 29 H 2.372678 4.267248 2.572111 0.000000 30 H 3.440560 4.965119 4.257972 2.348094 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706304 1.208085 -0.195779 2 6 0 1.261581 1.115325 -0.578405 3 6 0 0.512662 0.002040 -0.435750 4 6 0 1.073268 -1.265713 0.157744 5 6 0 2.608247 -1.284254 0.179957 6 6 0 3.162382 0.047396 0.701251 7 1 0 3.316792 1.228239 -1.124090 8 1 0 0.842962 2.023676 -1.011128 9 1 0 0.677778 -1.369203 1.189887 10 1 0 2.967110 -2.120892 0.806084 11 1 0 4.265531 0.012871 0.748130 12 1 0 2.900025 2.173260 0.313771 13 1 0 2.812246 0.217562 1.737376 14 1 0 2.992364 -1.472786 -0.841374 15 1 0 0.699849 -2.148738 -0.400992 16 6 0 -1.728738 -1.229385 -0.925786 17 6 0 -0.878260 0.007864 -0.879760 18 6 0 -1.718805 1.094502 -0.802112 19 6 0 -1.951862 1.528828 0.602165 20 6 0 -2.404713 0.165227 1.262979 21 6 0 -2.700819 -1.030234 0.300901 22 1 0 -2.310987 -1.330261 -1.856938 23 1 0 -2.543210 1.225316 -1.494997 24 1 0 -1.058151 1.916517 1.118689 25 1 0 -1.600961 -0.143166 1.955546 26 1 0 -3.721723 -0.903480 -0.101660 27 1 0 -1.140718 -2.156364 -0.821540 28 1 0 -2.705133 -1.956127 0.899872 29 1 0 -3.305794 0.348995 1.870118 30 1 0 -2.735463 2.296503 0.688815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980743 0.6151798 0.5483068 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6283351840 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\CP2215_photocyclic_sm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000070 -0.000039 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669705757875E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 1.0015 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 0.000000783 -0.000006038 0.000000347 2 6 0.000001418 0.000001107 -0.000004482 3 6 0.000001120 -0.000001328 0.000000776 4 6 0.000002792 0.000001179 -0.000001066 5 6 -0.000000821 0.000001787 0.000004252 6 6 -0.000004968 0.000002974 -0.000000546 7 1 0.000000041 -0.000000440 0.000000401 8 1 -0.000000083 0.000000922 0.000000522 9 1 -0.000000698 0.000000089 0.000000160 10 1 0.000000483 -0.000000403 0.000000075 11 1 0.000000387 0.000000317 -0.000000551 12 1 0.000000613 0.000000298 0.000000042 13 1 -0.000000448 0.000000439 0.000000281 14 1 -0.000000467 0.000000199 0.000000353 15 1 -0.000000284 -0.000000552 -0.000000779 16 6 -0.000000065 -0.000000053 -0.000000072 17 6 -0.000000537 -0.000000763 -0.000000303 18 6 -0.000000355 0.000000232 0.000000053 19 6 0.000000280 -0.000000222 0.000000139 20 6 0.000000040 -0.000000106 0.000000081 21 6 0.000000174 0.000000232 0.000000150 22 1 -0.000000029 0.000000134 -0.000000018 23 1 0.000000012 -0.000000030 -0.000000090 24 1 0.000000321 -0.000000156 0.000000197 25 1 -0.000000113 0.000000020 0.000000034 26 1 0.000000039 0.000000020 0.000000050 27 1 0.000000358 0.000000142 0.000000010 28 1 0.000000008 0.000000013 0.000000002 29 1 -0.000000015 -0.000000017 0.000000003 30 1 0.000000014 0.000000002 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004977 RMS 0.000000615 Search for a local minimum. Step number 3 out of a maximum of 180 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= -2.92D-07 DEPred=-2.78D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.88D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00099 0.00109 0.00268 0.00295 0.00413 Eigenvalues --- 0.00649 0.01246 0.01453 0.01569 0.01630 Eigenvalues --- 0.02191 0.02585 0.02675 0.03006 0.03015 Eigenvalues --- 0.03031 0.03094 0.03244 0.03367 0.03401 Eigenvalues --- 0.03497 0.03558 0.03830 0.03927 0.04500 Eigenvalues --- 0.04855 0.05489 0.05611 0.05733 0.05945 Eigenvalues --- 0.06160 0.06268 0.06605 0.06824 0.06946 Eigenvalues --- 0.07392 0.07635 0.07742 0.07810 0.08661 Eigenvalues --- 0.09264 0.09519 0.09589 0.10023 0.10614 Eigenvalues --- 0.11200 0.13457 0.14581 0.15276 0.15398 Eigenvalues --- 0.15859 0.18122 0.21305 0.23546 0.23712 Eigenvalues --- 0.24451 0.24959 0.25288 0.25322 0.25341 Eigenvalues --- 0.25344 0.25423 0.25454 0.25489 0.25615 Eigenvalues --- 0.26081 0.26238 0.27156 0.27189 0.27521 Eigenvalues --- 0.27606 0.28987 0.31003 0.32102 0.32617 Eigenvalues --- 0.35186 0.36521 0.37669 0.40144 0.41122 Eigenvalues --- 0.43596 0.44755 0.59861 0.70220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.32467432D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10320 -0.10745 0.00425 Iteration 1 RMS(Cart)= 0.00009679 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82969 0.00000 0.00000 0.00000 0.00000 2.82969 R2 2.90297 0.00000 0.00001 0.00001 0.00001 2.90299 R3 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 R4 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 R5 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R6 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R7 2.84949 0.00000 0.00000 -0.00001 0.00000 2.84948 R8 2.75916 0.00000 0.00000 0.00000 0.00000 2.75916 R9 2.90120 0.00000 0.00001 0.00000 0.00001 2.90121 R10 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 R11 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 R12 2.89819 0.00000 0.00000 0.00000 0.00000 2.89819 R13 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 R14 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 R15 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 R16 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 R17 2.83850 0.00000 0.00000 0.00000 0.00000 2.83850 R18 2.98156 0.00000 0.00000 0.00000 0.00000 2.98156 R19 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 R20 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 R21 2.60023 0.00000 0.00000 0.00000 0.00000 2.60023 R22 2.81242 0.00000 0.00000 0.00000 0.00000 2.81242 R23 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R24 2.98861 0.00000 0.00000 0.00000 0.00000 2.98861 R25 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 R26 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 R27 2.95330 0.00000 0.00000 0.00000 0.00000 2.95330 R28 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 R29 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R30 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 R31 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A1 1.97018 0.00000 0.00004 0.00000 0.00005 1.97022 A2 1.89411 0.00000 0.00001 -0.00001 0.00000 1.89410 A3 1.91773 0.00000 -0.00003 0.00001 -0.00002 1.91770 A4 1.91602 0.00000 0.00000 -0.00001 -0.00001 1.91601 A5 1.91514 0.00000 -0.00002 0.00000 -0.00002 1.91512 A6 1.84648 0.00000 0.00000 0.00000 0.00000 1.84649 A7 2.16471 0.00000 0.00002 0.00000 0.00002 2.16472 A8 2.00474 0.00000 -0.00001 0.00000 -0.00001 2.00473 A9 2.11355 0.00000 -0.00001 0.00000 -0.00001 2.11354 A10 2.12815 0.00000 -0.00001 0.00001 0.00000 2.12815 A11 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A12 2.06828 0.00000 0.00002 -0.00001 0.00001 2.06829 A13 1.96879 0.00000 -0.00001 0.00001 0.00001 1.96879 A14 1.88795 0.00000 0.00000 0.00001 0.00001 1.88796 A15 1.92382 0.00000 0.00000 -0.00001 -0.00001 1.92381 A16 1.91942 0.00000 -0.00002 0.00001 -0.00001 1.91941 A17 1.91148 0.00000 0.00001 -0.00002 -0.00001 1.91147 A18 1.84842 0.00000 0.00001 0.00000 0.00001 1.84843 A19 1.93444 0.00000 0.00001 0.00002 0.00003 1.93448 A20 1.91993 0.00000 0.00000 -0.00001 -0.00001 1.91992 A21 1.91297 0.00000 0.00000 0.00000 0.00000 1.91296 A22 1.92571 0.00000 0.00000 -0.00001 -0.00001 1.92569 A23 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91345 A24 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A25 1.92868 0.00000 0.00004 0.00002 0.00006 1.92874 A26 1.92290 0.00000 -0.00002 0.00000 -0.00002 1.92288 A27 1.91404 0.00000 0.00000 -0.00001 -0.00001 1.91404 A28 1.92634 0.00000 -0.00002 0.00000 -0.00002 1.92632 A29 1.91493 0.00000 0.00000 -0.00001 -0.00002 1.91491 A30 1.85561 0.00000 0.00000 0.00000 0.00000 1.85561 A31 1.79369 0.00000 0.00000 0.00000 0.00000 1.79369 A32 1.98247 0.00000 0.00001 -0.00001 0.00000 1.98247 A33 1.96884 0.00000 -0.00001 0.00001 0.00000 1.96884 A34 1.92060 0.00000 0.00001 0.00000 0.00000 1.92060 A35 1.94030 0.00000 -0.00001 0.00001 0.00000 1.94030 A36 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A37 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A38 2.17478 0.00000 0.00000 0.00001 0.00000 2.17478 A39 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A40 1.95991 0.00000 0.00001 0.00000 0.00001 1.95992 A41 2.12165 0.00000 -0.00001 0.00000 -0.00001 2.12164 A42 2.03584 0.00000 0.00000 0.00000 -0.00001 2.03584 A43 1.75939 0.00000 0.00000 0.00000 0.00000 1.75939 A44 2.00170 0.00000 0.00000 0.00000 0.00001 2.00170 A45 1.97078 0.00000 0.00000 0.00000 0.00000 1.97078 A46 1.91719 0.00000 0.00000 0.00000 0.00000 1.91719 A47 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A48 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 A49 2.04494 0.00000 -0.00001 0.00000 0.00000 2.04494 A50 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A51 1.89712 0.00000 0.00000 0.00000 0.00000 1.89713 A52 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A53 1.88789 0.00000 0.00000 0.00000 0.00000 1.88789 A54 1.87133 0.00000 0.00000 0.00000 0.00000 1.87133 A55 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 A56 1.87605 0.00000 0.00000 0.00000 0.00000 1.87606 A57 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A58 1.88773 0.00000 0.00000 0.00000 0.00000 1.88773 A59 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A60 1.86571 0.00000 0.00000 0.00000 0.00000 1.86571 D1 -0.25960 0.00000 0.00025 -0.00002 0.00023 -0.25936 D2 2.90287 0.00000 0.00022 -0.00003 0.00020 2.90307 D3 1.86839 0.00000 0.00028 -0.00003 0.00025 1.86864 D4 -1.25233 0.00000 0.00025 -0.00004 0.00021 -1.25212 D5 -2.40348 0.00000 0.00027 -0.00003 0.00024 -2.40324 D6 0.75899 0.00000 0.00024 -0.00004 0.00020 0.75919 D7 0.76004 0.00000 -0.00024 -0.00002 -0.00026 0.75978 D8 2.89339 0.00000 -0.00025 -0.00001 -0.00026 2.89314 D9 -1.35313 0.00000 -0.00026 -0.00001 -0.00027 -1.35341 D10 -1.35556 0.00000 -0.00028 0.00000 -0.00028 -1.35584 D11 0.77779 0.00000 -0.00028 0.00001 -0.00028 0.77752 D12 2.81445 0.00000 -0.00030 0.00000 -0.00029 2.81416 D13 2.90536 0.00000 -0.00026 0.00000 -0.00027 2.90510 D14 -1.24447 0.00000 -0.00027 0.00001 -0.00026 -1.24473 D15 0.79219 0.00000 -0.00028 0.00000 -0.00028 0.79191 D16 0.01986 0.00000 -0.00009 0.00001 -0.00008 0.01979 D17 -3.10890 0.00000 -0.00007 0.00002 -0.00005 -3.10894 D18 3.13933 0.00000 -0.00006 0.00002 -0.00004 3.13930 D19 0.01058 0.00000 -0.00004 0.00003 -0.00001 0.01057 D20 -0.29538 0.00000 -0.00008 0.00003 -0.00004 -0.29543 D21 1.83168 0.00000 -0.00010 0.00006 -0.00004 1.83164 D22 -2.43803 0.00000 -0.00009 0.00006 -0.00003 -2.43806 D23 2.83351 0.00000 -0.00010 0.00002 -0.00007 2.83343 D24 -1.32261 0.00000 -0.00012 0.00005 -0.00007 -1.32269 D25 0.69085 0.00000 -0.00010 0.00004 -0.00006 0.69079 D26 2.99802 0.00000 -0.00003 0.00000 -0.00004 2.99799 D27 -0.61029 0.00000 -0.00003 0.00000 -0.00003 -0.61032 D28 -0.13117 0.00000 -0.00002 0.00001 -0.00001 -0.13118 D29 2.54370 0.00000 -0.00002 0.00002 0.00000 2.54370 D30 0.80082 0.00000 0.00007 -0.00007 0.00000 0.80082 D31 2.93522 0.00000 0.00008 -0.00008 0.00000 2.93522 D32 -1.31353 0.00000 0.00008 -0.00009 -0.00001 -1.31354 D33 -1.30839 0.00000 0.00008 -0.00009 -0.00001 -1.30840 D34 0.82601 0.00000 0.00009 -0.00010 -0.00001 0.82600 D35 2.86045 0.00000 0.00009 -0.00011 -0.00002 2.86043 D36 2.95036 0.00000 0.00007 -0.00009 -0.00001 2.95034 D37 -1.19843 0.00000 0.00008 -0.00010 -0.00001 -1.19844 D38 0.83600 0.00000 0.00008 -0.00011 -0.00002 0.83598 D39 -1.04547 0.00000 0.00010 0.00006 0.00016 -1.04531 D40 3.10639 0.00000 0.00011 0.00005 0.00016 3.10654 D41 1.06718 0.00000 0.00012 0.00006 0.00018 1.06736 D42 3.10669 0.00000 0.00009 0.00007 0.00016 3.10685 D43 0.97536 0.00000 0.00010 0.00006 0.00016 0.97551 D44 -1.06385 0.00000 0.00011 0.00006 0.00018 -1.06367 D45 1.06859 0.00000 0.00010 0.00008 0.00017 1.06876 D46 -1.06274 0.00000 0.00010 0.00007 0.00017 -1.06257 D47 -3.10194 0.00000 0.00012 0.00007 0.00019 -3.10176 D48 1.85657 0.00000 0.00002 -0.00001 0.00001 1.85658 D49 -0.88541 0.00000 0.00002 -0.00002 0.00000 -0.88541 D50 -2.35241 0.00000 0.00004 -0.00002 0.00001 -2.35240 D51 1.18879 0.00000 0.00004 -0.00003 0.00001 1.18879 D52 -0.23440 0.00000 0.00003 -0.00002 0.00001 -0.23438 D53 -2.97638 0.00000 0.00003 -0.00003 0.00000 -2.97637 D54 -0.14570 0.00000 -0.00003 0.00003 0.00000 -0.14570 D55 1.98396 0.00000 -0.00003 0.00003 0.00000 1.98396 D56 -2.28674 0.00000 -0.00003 0.00003 0.00000 -2.28674 D57 -2.26268 0.00000 -0.00004 0.00004 -0.00001 -2.26269 D58 -0.13302 0.00000 -0.00004 0.00004 0.00000 -0.13303 D59 1.87947 0.00000 -0.00004 0.00004 0.00000 1.87946 D60 1.96493 0.00000 -0.00004 0.00004 0.00000 1.96493 D61 -2.18859 0.00000 -0.00004 0.00004 0.00000 -2.18860 D62 -0.17610 0.00000 -0.00004 0.00004 0.00000 -0.17611 D63 -1.09023 0.00000 -0.00001 0.00000 -0.00002 -1.09025 D64 2.65950 0.00000 0.00000 0.00000 -0.00001 2.65949 D65 1.64399 0.00000 -0.00001 0.00000 -0.00001 1.64399 D66 -0.88945 0.00000 0.00000 0.00000 0.00000 -0.88945 D67 -0.91593 0.00000 0.00000 0.00001 0.00001 -0.91591 D68 1.14206 0.00000 0.00000 0.00001 0.00002 1.14208 D69 -2.99171 0.00000 0.00000 0.00001 0.00001 -2.99170 D70 1.64966 0.00000 0.00000 0.00001 0.00001 1.64967 D71 -2.57553 0.00000 -0.00001 0.00001 0.00001 -2.57552 D72 -0.42612 0.00000 -0.00001 0.00001 0.00001 -0.42611 D73 -0.17852 0.00000 -0.00002 0.00000 -0.00002 -0.17854 D74 1.94243 0.00000 -0.00002 -0.00001 -0.00002 1.94241 D75 -2.32413 0.00000 -0.00001 -0.00001 -0.00002 -2.32415 D76 -2.29731 0.00000 -0.00002 0.00000 -0.00003 -2.29734 D77 -0.17635 0.00000 -0.00002 -0.00001 -0.00003 -0.17638 D78 1.84027 0.00000 -0.00002 -0.00001 -0.00003 1.84025 D79 1.91647 0.00000 -0.00002 -0.00001 -0.00002 1.91644 D80 -2.24576 0.00000 -0.00002 -0.00001 -0.00003 -2.24579 D81 -0.22913 0.00000 -0.00001 -0.00001 -0.00002 -0.22916 D82 0.70585 0.00000 0.00003 -0.00002 0.00001 0.70587 D83 -1.41776 0.00000 0.00003 -0.00002 0.00001 -1.41775 D84 2.85234 0.00000 0.00003 -0.00002 0.00001 2.85235 D85 -1.40638 0.00000 0.00003 -0.00001 0.00002 -1.40637 D86 2.75319 0.00000 0.00003 -0.00002 0.00002 2.75321 D87 0.74010 0.00000 0.00003 -0.00002 0.00001 0.74012 D88 2.85618 0.00000 0.00003 -0.00001 0.00001 2.85619 D89 0.73257 0.00000 0.00003 -0.00001 0.00001 0.73258 D90 -1.28052 0.00000 0.00003 -0.00002 0.00001 -1.28051 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.520359D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1112 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,17) 1.4601 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5353 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1102 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1097 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5337 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1073 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1047 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1068 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5021 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5778 -DE/DX = 0.0 ! ! R19 R(16,22) 1.1028 -DE/DX = 0.0 ! ! R20 R(16,27) 1.1027 -DE/DX = 0.0 ! ! R21 R(17,18) 1.376 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4883 -DE/DX = 0.0 ! ! R23 R(18,23) 1.0848 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5815 -DE/DX = 0.0 ! ! R25 R(19,24) 1.1026 -DE/DX = 0.0 ! ! R26 R(19,30) 1.1004 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5628 -DE/DX = 0.0 ! ! R28 R(20,25) 1.1049 -DE/DX = 0.0 ! ! R29 R(20,29) 1.102 -DE/DX = 0.0 ! ! R30 R(21,26) 1.1047 -DE/DX = 0.0 ! ! R31 R(21,28) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8776 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7798 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.7293 -DE/DX = 0.0 ! ! A6 A(7,1,12) 105.7957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.0286 -DE/DX = 0.0 ! ! A8 A(1,2,8) 114.863 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.0974 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.934 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.5581 -DE/DX = 0.0 ! ! A12 A(4,3,17) 118.5039 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8031 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.1717 -DE/DX = 0.0 ! ! A15 A(3,4,15) 110.227 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.9748 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.5197 -DE/DX = 0.0 ! ! A18 A(9,4,15) 105.9066 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8353 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.0038 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.6049 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.3348 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.6333 -DE/DX = 0.0 ! ! A24 A(10,5,14) 106.3249 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.5053 -DE/DX = 0.0 ! ! A26 A(1,6,11) 110.1739 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.6666 -DE/DX = 0.0 ! ! A28 A(5,6,11) 110.3713 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.7172 -DE/DX = 0.0 ! ! A30 A(11,6,13) 106.3184 -DE/DX = 0.0 ! ! A31 A(17,16,21) 102.7708 -DE/DX = 0.0 ! ! A32 A(17,16,22) 113.5874 -DE/DX = 0.0 ! ! A33 A(17,16,27) 112.8059 -DE/DX = 0.0 ! ! A34 A(21,16,22) 110.0424 -DE/DX = 0.0 ! ! A35 A(21,16,27) 111.1712 -DE/DX = 0.0 ! ! A36 A(22,16,27) 106.5269 -DE/DX = 0.0 ! ! A37 A(3,17,16) 123.0531 -DE/DX = 0.0 ! ! A38 A(3,17,18) 124.6056 -DE/DX = 0.0 ! ! A39 A(16,17,18) 107.8388 -DE/DX = 0.0 ! ! A40 A(17,18,19) 112.2947 -DE/DX = 0.0 ! ! A41 A(17,18,23) 121.5614 -DE/DX = 0.0 ! ! A42 A(19,18,23) 116.6453 -DE/DX = 0.0 ! ! A43 A(18,19,20) 100.8054 -DE/DX = 0.0 ! ! A44 A(18,19,24) 114.6889 -DE/DX = 0.0 ! ! A45 A(18,19,30) 112.9176 -DE/DX = 0.0 ! ! A46 A(20,19,24) 109.8469 -DE/DX = 0.0 ! ! A47 A(20,19,30) 111.3895 -DE/DX = 0.0 ! ! A48 A(24,19,30) 107.1576 -DE/DX = 0.0 ! ! A49 A(19,20,21) 117.1662 -DE/DX = 0.0 ! ! A50 A(19,20,25) 107.1138 -DE/DX = 0.0 ! ! A51 A(19,20,29) 108.6972 -DE/DX = 0.0 ! ! A52 A(21,20,25) 108.0711 -DE/DX = 0.0 ! ! A53 A(21,20,29) 108.1682 -DE/DX = 0.0 ! ! A54 A(25,20,29) 107.2194 -DE/DX = 0.0 ! ! A55 A(16,21,20) 117.2864 -DE/DX = 0.0 ! ! A56 A(16,21,26) 107.4899 -DE/DX = 0.0 ! ! A57 A(16,21,28) 108.586 -DE/DX = 0.0 ! ! A58 A(20,21,26) 108.1592 -DE/DX = 0.0 ! ! A59 A(20,21,28) 107.9765 -DE/DX = 0.0 ! ! A60 A(26,21,28) 106.8972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.8738 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.3223 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 107.0508 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -71.7531 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -137.709 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 43.4871 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.5472 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 165.7792 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -77.5288 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.6678 -DE/DX = 0.0 ! ! D11 D(7,1,6,11) 44.5642 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 161.2562 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 166.465 -DE/DX = 0.0 ! ! D14 D(12,1,6,11) -71.3029 -DE/DX = 0.0 ! ! D15 D(12,1,6,13) 45.389 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.1379 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -178.1266 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 179.8705 -DE/DX = 0.0 ! ! D19 D(8,2,3,17) 0.606 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -16.9241 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 104.9478 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -139.6889 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 162.3479 -DE/DX = 0.0 ! ! D24 D(17,3,4,9) -75.7803 -DE/DX = 0.0 ! ! D25 D(17,3,4,15) 39.5831 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 171.774 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) -34.9673 -DE/DX = 0.0 ! ! D28 D(4,3,17,16) -7.5158 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 145.743 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 45.8838 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 168.1759 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -75.2597 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -74.965 -DE/DX = 0.0 ! ! D34 D(9,4,5,10) 47.3271 -DE/DX = 0.0 ! ! D35 D(9,4,5,14) 163.8915 -DE/DX = 0.0 ! ! D36 D(15,4,5,6) 169.0429 -DE/DX = 0.0 ! ! D37 D(15,4,5,10) -68.665 -DE/DX = 0.0 ! ! D38 D(15,4,5,14) 47.8994 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.901 -DE/DX = 0.0 ! ! D40 D(4,5,6,11) 177.9829 -DE/DX = 0.0 ! ! D41 D(4,5,6,13) 61.145 -DE/DX = 0.0 ! ! D42 D(10,5,6,1) 178.0 -DE/DX = 0.0 ! ! D43 D(10,5,6,11) 55.8839 -DE/DX = 0.0 ! ! D44 D(10,5,6,13) -60.954 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 61.2257 -DE/DX = 0.0 ! ! D46 D(14,5,6,11) -60.8904 -DE/DX = 0.0 ! ! D47 D(14,5,6,13) -177.7283 -DE/DX = 0.0 ! ! D48 D(21,16,17,3) 106.3736 -DE/DX = 0.0 ! ! D49 D(21,16,17,18) -50.7303 -DE/DX = 0.0 ! ! D50 D(22,16,17,3) -134.7834 -DE/DX = 0.0 ! ! D51 D(22,16,17,18) 68.1126 -DE/DX = 0.0 ! ! D52 D(27,16,17,3) -13.4299 -DE/DX = 0.0 ! ! D53 D(27,16,17,18) -170.5339 -DE/DX = 0.0 ! ! D54 D(17,16,21,20) -8.3478 -DE/DX = 0.0 ! ! D55 D(17,16,21,26) 113.6726 -DE/DX = 0.0 ! ! D56 D(17,16,21,28) -131.0203 -DE/DX = 0.0 ! ! D57 D(22,16,21,20) -129.6421 -DE/DX = 0.0 ! ! D58 D(22,16,21,26) -7.6217 -DE/DX = 0.0 ! ! D59 D(22,16,21,28) 107.6854 -DE/DX = 0.0 ! ! D60 D(27,16,21,20) 112.5824 -DE/DX = 0.0 ! ! D61 D(27,16,21,26) -125.3972 -DE/DX = 0.0 ! ! D62 D(27,16,21,28) -10.0901 -DE/DX = 0.0 ! ! D63 D(3,17,18,19) -62.4658 -DE/DX = 0.0 ! ! D64 D(3,17,18,23) 152.3783 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 94.194 -DE/DX = 0.0 ! ! D66 D(16,17,18,23) -50.9619 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -52.4788 -DE/DX = 0.0 ! ! D68 D(17,18,19,24) 65.4354 -DE/DX = 0.0 ! ! D69 D(17,18,19,30) -171.4125 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 94.5187 -DE/DX = 0.0 ! ! D71 D(23,18,19,24) -147.5671 -DE/DX = 0.0 ! ! D72 D(23,18,19,30) -24.4151 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -10.2287 -DE/DX = 0.0 ! ! D74 D(18,19,20,25) 111.2932 -DE/DX = 0.0 ! ! D75 D(18,19,20,29) -133.1626 -DE/DX = 0.0 ! ! D76 D(24,19,20,21) -131.6262 -DE/DX = 0.0 ! ! D77 D(24,19,20,25) -10.1043 -DE/DX = 0.0 ! ! D78 D(24,19,20,29) 105.44 -DE/DX = 0.0 ! ! D79 D(30,19,20,21) 109.8055 -DE/DX = 0.0 ! ! D80 D(30,19,20,25) -128.6726 -DE/DX = 0.0 ! ! D81 D(30,19,20,29) -13.1284 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) 40.4423 -DE/DX = 0.0 ! ! D83 D(19,20,21,26) -81.2317 -DE/DX = 0.0 ! ! D84 D(19,20,21,28) 163.4269 -DE/DX = 0.0 ! ! D85 D(25,20,21,16) -80.5798 -DE/DX = 0.0 ! ! D86 D(25,20,21,26) 157.7462 -DE/DX = 0.0 ! ! D87 D(25,20,21,28) 42.4048 -DE/DX = 0.0 ! ! D88 D(29,20,21,16) 163.647 -DE/DX = 0.0 ! ! D89 D(29,20,21,26) 41.973 -DE/DX = 0.0 ! ! D90 D(29,20,21,28) -73.3684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049811 -0.653405 -0.004806 2 6 0 1.398149 -0.528491 -0.365413 3 6 0 2.175011 0.518844 -0.018699 4 6 0 1.645198 1.667843 0.801550 5 6 0 0.111139 1.721780 0.828943 6 6 0 -0.478951 0.331140 1.093548 7 1 0 -0.657371 -0.484268 -0.919752 8 1 0 1.794726 -1.350800 -0.960498 9 1 0 2.039619 1.566780 1.834343 10 1 0 -0.228225 2.436048 1.600587 11 1 0 -1.581001 0.384959 1.147561 12 1 0 -0.270122 -1.691294 0.316100 13 1 0 -0.136937 -0.038253 2.079288 14 1 0 -0.264422 2.107335 -0.138790 15 1 0 2.043202 2.629554 0.416755 16 6 0 4.449104 1.761399 -0.273604 17 6 0 3.566863 0.559777 -0.457921 18 6 0 4.378846 -0.543743 -0.585414 19 6 0 4.595725 -1.238170 0.712924 20 6 0 5.081262 -0.033910 1.615791 21 6 0 5.411440 1.311858 0.893094 22 1 0 5.037007 2.018952 -1.170416 23 1 0 5.202019 -0.564451 -1.291673 24 1 0 3.690521 -1.692016 1.149328 25 1 0 4.283313 0.160724 2.354822 26 1 0 6.430137 1.235907 0.472553 27 1 0 3.884811 2.667644 0.002472 28 1 0 5.437525 2.109415 1.654202 29 1 0 5.975182 -0.350991 2.176774 30 1 0 5.358973 -2.028629 0.653830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497408 0.000000 3 C 2.514796 1.349309 0.000000 4 C 2.985207 2.499344 1.507883 0.000000 5 C 2.522409 2.854225 2.534783 1.535252 0.000000 6 C 1.536186 2.528049 2.883720 2.526667 1.533657 7 H 1.111244 2.129416 3.136961 3.591141 2.918080 8 H 2.191353 1.089767 2.127714 3.498482 3.934122 9 H 3.560534 3.104926 2.133135 1.110154 2.180341 10 H 3.486235 3.911360 3.474666 2.176767 1.104890 11 H 2.179608 3.463931 3.935189 3.489108 2.179896 12 H 1.108482 2.144692 3.312926 3.897168 3.472383 13 H 2.174730 2.928034 3.171279 2.778378 2.173159 14 H 2.772308 3.124593 2.913514 2.173487 1.107342 15 H 3.916151 3.316795 2.159188 1.109667 2.174125 16 C 5.113098 3.815802 2.603923 3.004429 4.476061 17 C 3.841544 2.428210 1.460083 2.550858 3.866303 18 C 4.467901 2.988843 2.511402 3.779896 5.034513 19 C 4.736887 3.448325 3.079322 4.142267 5.374596 20 C 5.416459 4.211306 3.379850 3.919883 5.329512 21 C 5.873138 4.590994 3.454665 3.784136 5.316516 22 H 5.863093 4.514286 3.430422 3.939073 5.324464 23 H 5.407926 3.915186 3.457856 4.692089 5.970002 24 H 4.049793 2.983822 2.923860 3.948791 4.956675 25 H 5.000661 4.024781 3.194806 3.412288 4.708740 26 H 6.766617 5.397794 4.342994 4.815646 6.347663 27 H 5.148852 4.066215 2.746126 2.579534 3.977224 28 H 6.363674 5.230100 3.996562 3.912000 5.403860 29 H 6.414928 5.238650 4.474150 4.971488 6.363964 30 H 5.619607 4.356305 4.132738 5.241932 6.452596 6 7 8 9 10 6 C 0.000000 7 H 2.179473 0.000000 8 H 3.495373 2.601023 0.000000 9 H 2.901513 4.366416 4.047639 0.000000 10 H 2.179585 3.881304 4.999171 2.439956 0.000000 11 H 1.104685 2.425372 4.341924 3.870046 2.498440 12 H 2.176757 1.770369 2.451375 4.272588 4.322802 13 H 1.106846 3.076365 3.833328 2.715423 2.521835 14 H 2.172452 2.735090 4.107797 3.081243 1.770535 15 H 3.478794 4.333040 4.219216 1.771738 2.568712 16 C 5.310411 5.615747 4.147689 3.207326 5.083813 17 C 4.339117 4.375783 2.653932 2.932747 4.707499 18 C 5.213685 5.047653 2.733076 3.972595 5.906171 19 C 5.325405 5.552389 3.264755 3.957146 6.128485 20 C 5.596603 6.289969 4.378674 3.444062 5.855901 21 C 5.974838 6.583536 4.858618 3.510002 5.793977 22 H 6.196776 6.225342 4.680991 4.268181 5.964486 23 H 6.226137 5.871730 3.512502 4.931014 6.845123 24 H 4.634734 4.964264 2.856892 3.716783 5.709739 25 H 4.929402 5.962316 4.412382 2.698528 5.108810 26 H 6.995693 7.424977 5.498338 4.608752 6.859051 27 H 5.068739 5.605040 4.630730 2.823542 4.418673 28 H 6.203328 7.106349 5.663897 3.445675 5.675411 29 H 6.579857 7.320998 5.321495 4.391328 6.825089 30 H 6.312147 6.407621 3.971065 5.033755 7.214324 11 12 13 14 15 11 H 0.000000 12 H 2.592404 0.000000 13 H 1.769899 2.420561 0.000000 14 H 2.520844 3.825773 3.088636 0.000000 15 H 4.325174 4.902176 3.825469 2.430324 0.000000 16 C 6.346374 5.877069 5.459544 4.728126 2.649274 17 C 5.395242 4.515406 4.529151 4.144337 2.714881 18 C 6.275783 4.872628 5.267680 5.365410 4.065635 19 C 6.401203 4.902985 5.069994 5.961448 4.643531 20 C 6.691818 5.750951 5.238745 6.019952 4.214444 21 C 7.058195 6.452286 5.832182 5.823485 3.648047 22 H 7.200068 6.643890 6.446888 5.401594 3.443082 23 H 7.270530 5.813695 6.335986 6.192703 4.806092 24 H 5.665930 4.047340 4.271907 5.633462 4.682552 25 H 5.991488 5.321666 4.433297 5.539791 3.856076 26 H 8.084434 7.313444 6.879792 6.778662 4.603321 27 H 6.032991 6.030106 5.273471 4.189277 1.888016 28 H 7.245008 6.986641 5.988974 5.977209 3.650103 29 H 7.661384 6.652996 6.120891 7.094919 5.238491 30 H 7.364265 5.649298 6.016523 7.025455 5.722693 16 17 18 19 20 16 C 0.000000 17 C 1.502071 0.000000 18 C 2.327196 1.375982 0.000000 19 C 3.161037 2.379507 1.488270 0.000000 20 C 2.681897 2.635555 2.366141 1.581505 0.000000 21 C 1.577771 2.406934 2.587565 2.683374 1.562818 22 H 1.102830 2.190471 2.709762 3.788211 3.461091 23 H 2.648192 2.152386 1.084825 2.199977 2.957939 24 H 3.811333 2.769316 2.191267 1.102642 2.213835 25 H 3.081926 2.929858 3.024960 2.179526 1.104885 26 H 2.181143 3.085656 2.914489 3.089321 2.176899 27 H 1.102690 2.180862 3.301922 4.033055 3.366405 28 H 2.194203 3.218978 3.629866 3.577843 2.173071 29 H 3.577075 3.683900 3.196111 2.198373 1.101969 30 H 4.006533 3.338786 2.168239 1.100393 2.231905 21 22 23 24 25 21 C 0.000000 22 H 2.213200 0.000000 23 H 2.887490 2.591506 0.000000 24 H 3.471380 4.578812 3.084561 0.000000 25 H 2.175874 4.055659 3.829729 2.288507 0.000000 26 H 1.104702 2.292012 2.803935 4.066479 3.050870 27 H 2.227545 1.767491 3.722403 4.512169 3.460780 28 H 1.102752 2.854306 3.985373 4.214001 2.370753 29 H 2.175020 4.207195 3.559982 2.841421 1.776507 30 H 3.349456 4.451342 2.439966 1.772726 2.973833 26 27 28 29 30 26 H 0.000000 27 H 2.957961 0.000000 28 H 1.773298 2.334684 0.000000 29 H 2.372678 4.267248 2.572111 0.000000 30 H 3.440560 4.965119 4.257972 2.348094 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706304 1.208085 -0.195779 2 6 0 1.261581 1.115325 -0.578405 3 6 0 0.512662 0.002040 -0.435750 4 6 0 1.073268 -1.265713 0.157744 5 6 0 2.608247 -1.284254 0.179957 6 6 0 3.162382 0.047396 0.701251 7 1 0 3.316792 1.228239 -1.124090 8 1 0 0.842962 2.023676 -1.011128 9 1 0 0.677778 -1.369203 1.189887 10 1 0 2.967110 -2.120892 0.806084 11 1 0 4.265531 0.012871 0.748130 12 1 0 2.900025 2.173260 0.313771 13 1 0 2.812246 0.217562 1.737376 14 1 0 2.992364 -1.472786 -0.841374 15 1 0 0.699849 -2.148738 -0.400992 16 6 0 -1.728738 -1.229385 -0.925786 17 6 0 -0.878260 0.007864 -0.879760 18 6 0 -1.718805 1.094502 -0.802112 19 6 0 -1.951862 1.528828 0.602165 20 6 0 -2.404713 0.165227 1.262979 21 6 0 -2.700819 -1.030234 0.300901 22 1 0 -2.310987 -1.330261 -1.856938 23 1 0 -2.543210 1.225316 -1.494997 24 1 0 -1.058151 1.916517 1.118689 25 1 0 -1.600961 -0.143166 1.955546 26 1 0 -3.721723 -0.903480 -0.101660 27 1 0 -1.140718 -2.156364 -0.821540 28 1 0 -2.705133 -1.956127 0.899872 29 1 0 -3.305794 0.348995 1.870118 30 1 0 -2.735463 2.296503 0.688815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980743 0.6151798 0.5483068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09615 -1.06640 -0.96724 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78163 -0.75735 -0.73318 Alpha occ. eigenvalues -- -0.66641 -0.63148 -0.59456 -0.57734 -0.55347 Alpha occ. eigenvalues -- -0.54799 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47703 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40972 -0.40589 Alpha occ. eigenvalues -- -0.39601 -0.35395 -0.28274 Alpha virt. eigenvalues -- 0.00777 0.07588 0.14206 0.14540 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17834 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20398 0.20680 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22375 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23203 0.23450 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24103 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09615 -1.06640 -0.96724 -0.95829 -0.93448 1 1 C 1S 0.11400 0.33413 0.28738 0.13412 0.34904 2 1PX -0.02704 -0.03568 0.03870 -0.10110 -0.00935 3 1PY -0.03103 -0.07995 -0.02027 0.04785 0.02439 4 1PZ 0.00586 0.02519 0.03266 -0.04956 -0.00208 5 2 C 1S 0.17577 0.27525 -0.00106 0.38616 0.17688 6 1PX -0.03244 0.06327 0.13996 -0.06963 0.10805 7 1PY -0.06089 -0.07619 0.08821 -0.03663 0.05914 8 1PZ 0.01565 0.04009 0.02056 -0.00563 0.00691 9 3 C 1S 0.28298 0.22977 -0.31213 0.28712 -0.07566 10 1PX -0.04409 0.13584 0.06731 -0.01183 -0.00650 11 1PY 0.00483 0.00096 0.07814 0.19135 0.09931 12 1PZ -0.00004 0.02972 0.01192 -0.05561 -0.04715 13 4 C 1S 0.19633 0.29376 -0.26750 -0.17550 -0.31267 14 1PX -0.01161 0.07963 0.08207 -0.08680 -0.04557 15 1PY 0.04464 0.05802 -0.02587 0.08508 0.01942 16 1PZ -0.01989 -0.00983 0.04238 -0.03305 -0.00935 17 5 C 1S 0.13644 0.35494 0.03091 -0.31273 -0.23910 18 1PX -0.03253 -0.03669 0.10094 0.00606 0.08684 19 1PY 0.02859 0.08109 0.06575 0.00966 0.06207 20 1PZ 0.00057 0.01095 0.02418 -0.02457 0.00034 21 6 C 1S 0.11882 0.36330 0.27016 -0.16768 0.10838 22 1PX -0.03020 -0.06502 0.01060 -0.00495 0.01686 23 1PY -0.00731 -0.01254 0.05493 0.10292 0.14093 24 1PZ -0.02264 -0.06220 -0.02988 -0.01005 -0.03048 25 7 H 1S 0.04386 0.13306 0.12598 0.05331 0.15491 26 8 H 1S 0.06686 0.07881 0.00642 0.17994 0.08185 27 9 H 1S 0.08565 0.11258 -0.11171 -0.08456 -0.13756 28 10 H 1S 0.04919 0.13245 0.01211 -0.15267 -0.11868 29 11 H 1S 0.04114 0.13645 0.12744 -0.08086 0.05540 30 12 H 1S 0.03999 0.12287 0.13211 0.06220 0.16771 31 13 H 1S 0.05036 0.14942 0.10960 -0.07197 0.04137 32 14 H 1S 0.05643 0.14695 0.01525 -0.12832 -0.09605 33 15 H 1S 0.08873 0.09981 -0.14447 -0.09721 -0.12995 34 16 C 1S 0.31054 -0.14310 -0.23314 -0.23311 0.32963 35 1PX 0.01273 0.02634 -0.07795 0.06222 -0.04597 36 1PY 0.08742 -0.04375 -0.01314 0.04821 -0.00398 37 1PZ 0.05315 -0.02619 0.02024 -0.04630 0.01786 38 17 C 1S 0.38760 -0.10009 -0.26295 0.16597 0.07044 39 1PX -0.05851 0.12110 -0.09008 0.10389 -0.06997 40 1PY 0.01207 -0.01120 0.09581 0.15391 -0.09570 41 1PZ 0.06182 -0.00618 0.00026 0.02661 -0.04299 42 18 C 1S 0.32770 -0.16848 0.07634 0.19699 -0.11013 43 1PX 0.03413 0.01395 -0.07859 0.06920 0.01931 44 1PY -0.10175 0.04138 0.08581 0.00418 -0.07955 45 1PZ 0.07432 -0.04046 0.10006 0.03509 -0.10336 46 19 C 1S 0.27776 -0.16347 0.32622 0.15004 -0.32386 47 1PX 0.00968 0.00842 -0.03605 0.04186 0.00256 48 1PY -0.08825 0.04864 -0.03602 0.01732 0.00220 49 1PZ -0.04786 0.02259 0.02440 -0.05326 -0.00470 50 20 C 1S 0.27573 -0.17296 0.30641 -0.10638 -0.12755 51 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03360 52 1PY 0.00229 -0.00220 0.06366 0.10056 -0.12957 53 1PZ -0.07781 0.04407 -0.00753 0.00935 -0.02159 54 21 C 1S 0.28294 -0.17246 0.06097 -0.30554 0.23972 55 1PX 0.05882 -0.02287 -0.04017 -0.00997 0.02377 56 1PY 0.05421 -0.03424 0.07179 0.02739 -0.06632 57 1PZ -0.02570 0.00912 0.09201 0.01637 -0.08523 58 22 H 1S 0.11663 -0.06014 -0.09276 -0.10445 0.15548 59 23 H 1S 0.11704 -0.06940 0.03734 0.05358 -0.02876 60 24 H 1S 0.10976 -0.05566 0.13128 0.08064 -0.14575 61 25 H 1S 0.11671 -0.06664 0.12438 -0.04658 -0.06119 62 26 H 1S 0.11453 -0.07392 0.03499 -0.13638 0.10995 63 27 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13026 64 28 H 1S 0.10488 -0.06372 0.02267 -0.14851 0.11446 65 29 H 1S 0.09943 -0.06693 0.14597 -0.05399 -0.06156 66 30 H 1S 0.09552 -0.06150 0.15064 0.05732 -0.14841 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78163 -0.75735 -0.73318 1 1 C 1S -0.00213 0.29485 0.02471 -0.20252 0.09548 2 1PX 0.10775 0.00386 0.17385 -0.07460 -0.04234 3 1PY -0.04215 0.10786 -0.06436 -0.07650 0.09082 4 1PZ 0.06023 -0.05100 0.13492 0.00990 -0.11642 5 2 C 1S -0.24470 -0.06185 -0.27387 0.16587 0.06774 6 1PX 0.02895 0.21664 -0.03216 -0.13038 0.07675 7 1PY 0.05728 0.09043 -0.07909 -0.05807 0.12149 8 1PZ -0.00502 0.03158 0.03403 -0.02183 -0.05104 9 3 C 1S -0.21116 -0.15729 0.16128 0.09057 -0.13472 10 1PX -0.12641 0.07499 -0.17835 0.06160 -0.08228 11 1PY -0.02730 -0.19693 -0.16368 0.14826 0.04231 12 1PZ -0.02625 0.08445 0.01300 -0.05022 -0.08108 13 4 C 1S -0.13623 0.28917 0.02139 -0.22744 -0.11648 14 1PX 0.06212 -0.08255 -0.20580 0.04881 0.11669 15 1PY -0.05298 -0.08187 0.07505 0.06464 -0.09687 16 1PZ 0.02495 0.00710 -0.01999 -0.03647 -0.02155 17 5 C 1S 0.14925 -0.16874 -0.28942 0.09297 0.23255 18 1PX 0.09615 -0.16931 0.03020 0.12709 0.05799 19 1PY 0.03175 -0.05056 0.13462 0.03533 -0.13330 20 1PZ 0.03456 -0.04466 0.05636 0.01855 -0.06676 21 6 C 1S 0.25008 -0.20605 0.29213 0.09497 -0.19438 22 1PX 0.03788 -0.04579 0.08372 0.02002 -0.02362 23 1PY -0.03836 0.15561 0.13268 -0.11881 -0.07806 24 1PZ 0.01067 -0.05939 0.07569 0.03819 -0.09957 25 7 H 1S 0.00467 0.15656 0.00044 -0.11997 0.08959 26 8 H 1S -0.08789 -0.03722 -0.16642 0.08009 0.08242 27 9 H 1S -0.05905 0.15161 0.03901 -0.13594 -0.08137 28 10 H 1S 0.08249 -0.10076 -0.16620 0.05687 0.15601 29 11 H 1S 0.13492 -0.12382 0.18069 0.05812 -0.10400 30 12 H 1S 0.00483 0.17210 0.03247 -0.13510 0.05490 31 13 H 1S 0.10771 -0.10080 0.16950 0.04778 -0.14696 32 14 H 1S 0.06508 -0.07931 -0.16699 0.05280 0.16877 33 15 H 1S -0.05390 0.19037 0.02495 -0.11676 -0.01696 34 16 C 1S 0.11713 0.21095 0.01329 0.31615 0.12526 35 1PX 0.05697 0.02519 0.16347 -0.00996 0.15427 36 1PY 0.09218 -0.08756 0.01988 -0.16321 0.06925 37 1PZ -0.08196 -0.05519 -0.01979 -0.06526 -0.11070 38 17 C 1S 0.25566 -0.15897 0.17278 -0.13825 0.17954 39 1PX -0.17586 -0.08885 0.15549 0.10316 -0.06011 40 1PY 0.07169 -0.14273 -0.13411 -0.17338 -0.09033 41 1PZ -0.03981 -0.01664 0.05078 -0.00529 -0.05541 42 18 C 1S 0.35937 -0.02517 -0.21309 -0.26803 -0.12899 43 1PX 0.02519 -0.10667 0.07560 -0.02567 0.08513 44 1PY -0.07547 0.09377 -0.04766 0.12408 -0.14078 45 1PZ -0.02993 0.07489 0.03296 0.12240 -0.06307 46 19 C 1S 0.05096 0.25064 -0.00051 0.29140 -0.12973 47 1PX 0.04576 -0.02119 -0.00029 -0.00186 -0.01440 48 1PY 0.03712 0.08217 -0.04596 0.13587 -0.13044 49 1PZ -0.14472 0.01539 0.14099 0.13186 0.15507 50 20 C 1S -0.34895 -0.10954 0.19291 -0.08837 0.30012 51 1PX 0.04828 0.04397 0.03907 0.04716 0.03976 52 1PY 0.08970 0.13620 0.04607 0.15536 0.04701 53 1PZ -0.04718 -0.01345 0.10036 0.01237 0.16338 54 21 C 1S -0.28938 -0.14959 -0.18524 -0.08004 -0.28952 55 1PX 0.04684 0.05542 0.06972 0.05691 0.12379 56 1PY -0.01580 -0.03688 0.05924 -0.08956 0.13018 57 1PZ -0.13139 -0.10702 0.06846 -0.13417 0.05464 58 22 H 1S 0.06869 0.11806 -0.03737 0.18812 0.05808 59 23 H 1S 0.16119 0.01390 -0.14935 -0.14835 -0.08950 60 24 H 1S 0.00921 0.12123 0.02740 0.19773 -0.05006 61 25 H 1S -0.17170 -0.05512 0.13637 -0.04100 0.20504 62 26 H 1S -0.13001 -0.07643 -0.13361 -0.04389 -0.20495 63 27 H 1S 0.01749 0.15744 0.04924 0.20701 0.06010 64 28 H 1S -0.16543 -0.08318 -0.09171 -0.03508 -0.18181 65 29 H 1S -0.18819 -0.06193 0.10667 -0.04306 0.17733 66 30 H 1S 0.01318 0.15573 -0.01165 0.19569 -0.10026 11 12 13 14 15 O O O O O Eigenvalues -- -0.66641 -0.63148 -0.59456 -0.57734 -0.55347 1 1 C 1S -0.15996 -0.07842 0.02498 0.01555 0.05603 2 1PX -0.17728 -0.09799 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11 H 1S 0.15961 0.05318 0.42169 0.13466 0.10400 30 12 H 1S -0.02095 -0.07448 0.28247 0.03035 0.09246 31 13 H 1S -0.07126 0.05654 -0.28699 -0.04718 -0.03414 32 14 H 1S -0.22026 -0.23851 0.12718 -0.06118 -0.05257 33 15 H 1S -0.07122 0.34775 0.00468 0.14552 -0.02504 34 16 C 1S -0.08481 -0.04279 0.06401 -0.13201 -0.02601 35 1PX -0.17199 0.02834 -0.00977 0.18497 0.09668 36 1PY 0.11750 0.03159 -0.01177 -0.09496 0.02342 37 1PZ -0.10451 0.02728 -0.04726 0.27706 0.02521 38 17 C 1S 0.21275 -0.20188 -0.07739 -0.04417 0.01063 39 1PX -0.07040 0.03306 -0.01760 -0.10414 -0.11112 40 1PY 0.15171 -0.17787 -0.03321 -0.01552 0.17274 41 1PZ 0.06354 -0.05667 -0.01988 -0.06585 -0.00676 42 18 C 1S -0.15827 0.17808 0.04578 0.10078 -0.14745 43 1PX -0.15426 0.13440 0.02558 -0.08222 -0.07780 44 1PY 0.16506 -0.14696 -0.03750 0.04677 0.06392 45 1PZ -0.09277 0.06881 0.01397 -0.04061 -0.03178 46 19 C 1S 0.05887 -0.05569 -0.01910 -0.05158 0.07430 47 1PX -0.14031 0.05655 0.05100 -0.10099 0.23128 48 1PY -0.00374 0.04728 0.00164 -0.04602 -0.03761 49 1PZ -0.09054 0.06692 0.02164 0.02951 -0.00525 50 20 C 1S -0.02736 0.05184 0.00481 -0.11798 0.11082 51 1PX 0.18987 -0.18330 -0.05672 0.21332 -0.18865 52 1PY -0.06549 0.07946 0.03494 -0.10929 0.03458 53 1PZ 0.00031 -0.01721 -0.00666 -0.06791 0.08179 54 21 C 1S -0.02066 0.04278 0.02230 -0.13009 0.07812 55 1PX 0.10192 0.07303 0.02947 -0.12938 -0.01790 56 1PY -0.08249 -0.13137 -0.04973 0.24550 -0.05689 57 1PZ 0.08834 0.07056 0.05223 -0.19699 -0.03147 58 22 H 1S -0.10987 0.06444 -0.08375 0.38179 0.08218 59 23 H 1S -0.06973 0.01441 -0.00341 -0.18216 0.03478 60 24 H 1S 0.11842 -0.05262 -0.04016 0.11714 -0.21079 61 25 H 1S -0.14854 0.12797 0.04427 -0.06518 0.03460 62 26 H 1S 0.14773 0.07516 0.03742 -0.13094 -0.06550 63 27 H 1S 0.26242 -0.00865 -0.03917 -0.13038 -0.00550 64 28 H 1S -0.10574 -0.16520 -0.07757 0.36099 -0.07125 65 29 H 1S 0.18295 -0.18151 -0.04963 0.28276 -0.24823 66 30 H 1S -0.14242 0.05147 0.04753 -0.01011 0.13093 56 57 58 59 60 V V V V V Eigenvalues -- 0.23203 0.23450 0.23703 0.23982 0.24053 1 1 C 1S -0.00779 -0.19092 0.05011 -0.05238 -0.07397 2 1PX 0.01971 0.00514 0.00914 -0.03325 -0.01163 3 1PY -0.04348 0.00370 0.00979 0.02238 -0.05873 4 1PZ -0.00930 0.05515 -0.01286 0.04495 -0.01608 5 2 C 1S -0.00520 0.26899 -0.06210 -0.10059 0.08178 6 1PX 0.01849 -0.05202 0.01963 0.07442 -0.02408 7 1PY 0.06840 -0.15323 0.01950 -0.09735 0.14295 8 1PZ -0.00431 0.00736 0.00675 0.05260 -0.03948 9 3 C 1S -0.00349 -0.22748 0.04480 -0.00048 0.06086 10 1PX 0.03664 -0.19645 0.03585 0.01479 0.00710 11 1PY 0.06156 -0.11519 0.02884 0.01761 -0.01578 12 1PZ -0.03774 0.01897 -0.01533 -0.02333 -0.00680 13 4 C 1S 0.24361 0.05787 0.05474 0.01812 0.05209 14 1PX -0.07873 0.02730 -0.02262 -0.00149 0.01685 15 1PY -0.04880 0.08078 -0.02952 0.01895 -0.04230 16 1PZ 0.19529 -0.04996 0.06159 0.04309 0.08072 17 5 C 1S -0.10961 0.01634 -0.03660 -0.10218 -0.13933 18 1PX 0.01752 0.05575 -0.00675 -0.04157 -0.04074 19 1PY 0.10004 -0.06865 0.03224 0.03662 0.05895 20 1PZ 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23 H 1S -0.04976 -0.03359 0.05261 -0.10640 0.17135 60 24 H 1S 0.12025 0.23826 0.02765 0.17315 -0.29712 61 25 H 1S -0.25925 0.07164 -0.00612 0.35255 0.35299 62 26 H 1S -0.12248 0.21782 0.50144 -0.04783 0.08523 63 27 H 1S -0.30676 0.12885 -0.08550 -0.17178 -0.02605 64 28 H 1S -0.00521 0.03242 0.40679 -0.12856 0.04057 65 29 H 1S 0.00553 0.13735 -0.19018 0.22314 0.26854 66 30 H 1S -0.14371 -0.01136 0.15495 0.35121 -0.28927 61 62 63 64 65 V V V V V Eigenvalues -- 0.24103 0.24167 0.24450 0.24584 0.25044 1 1 C 1S -0.23295 -0.28864 -0.27502 0.09592 -0.06953 2 1PX -0.10216 -0.10444 -0.08315 0.06124 0.01446 3 1PY -0.09987 -0.04479 -0.23120 -0.04190 -0.03702 4 1PZ 0.00336 0.13827 0.06608 0.09876 0.02679 5 2 C 1S 0.02773 -0.09655 0.07578 0.14234 0.04081 6 1PX 0.02829 0.16123 0.02999 -0.08407 0.04675 7 1PY 0.18017 -0.13083 0.32771 0.21799 0.07042 8 1PZ -0.05421 0.06914 -0.09681 -0.11653 -0.01335 9 3 C 1S 0.08828 0.02655 0.13081 0.03833 0.11618 10 1PX 0.07086 -0.06108 0.14712 0.04388 -0.08322 11 1PY 0.03432 0.02814 0.03836 -0.01996 -0.01581 12 1PZ 0.02602 -0.00463 0.01321 0.04314 -0.02878 13 4 C 1S -0.03059 -0.19210 -0.08546 0.10377 -0.01594 14 1PX 0.05717 0.09400 -0.06224 0.03599 0.03187 15 1PY -0.05600 0.10716 -0.03358 -0.14921 -0.02092 16 1PZ -0.04252 -0.11829 0.04872 -0.03355 0.01746 17 5 C 1S -0.27042 -0.13261 0.34231 -0.25386 -0.02214 18 1PX -0.12855 -0.08908 0.09931 -0.03997 0.00278 19 1PY 0.07659 0.02345 -0.08100 0.18315 0.02021 20 1PZ 0.03832 0.19599 -0.07102 0.13672 0.00012 21 6 C 1S 0.33606 -0.11086 -0.15828 -0.36903 -0.02995 22 1PX 0.11213 0.04487 -0.03102 -0.07696 -0.01895 23 1PY -0.00099 0.00558 0.09460 -0.10318 0.00032 24 1PZ 0.11872 -0.23510 -0.02840 -0.19903 -0.01673 25 7 H 1S 0.19133 0.30836 0.24805 -0.03101 0.05033 26 8 H 1S -0.16921 0.24121 -0.31709 -0.31874 -0.07913 27 9 H 1S 0.06986 0.23851 -0.00022 -0.05130 0.00324 28 10 H 1S 0.22859 0.01397 -0.24474 0.19484 0.02235 29 11 H 1S -0.30547 0.02114 0.12332 0.27185 0.03004 30 12 H 1S 0.23088 0.15666 0.30313 -0.07735 0.05147 31 13 H 1S -0.28421 0.25107 0.09810 0.36910 0.02327 32 14 H 1S 0.24882 0.25103 -0.31487 0.29248 0.01325 33 15 H 1S -0.04124 0.17621 0.05529 -0.18124 0.01179 34 16 C 1S -0.11274 0.13839 0.05027 -0.11056 -0.04551 35 1PX 0.00011 0.04782 0.00130 -0.02929 0.02859 36 1PY 0.03374 -0.08125 -0.06684 0.06775 -0.03511 37 1PZ 0.03318 -0.01275 -0.02018 0.02214 0.02992 38 17 C 1S 0.03506 -0.05723 0.08717 0.01666 -0.01829 39 1PX -0.01313 -0.01269 -0.03068 0.01352 -0.20229 40 1PY -0.02562 0.02174 0.04958 -0.03294 0.03807 41 1PZ -0.00428 -0.00652 0.01971 -0.00217 -0.07422 42 18 C 1S 0.08711 -0.02808 -0.00149 0.05207 -0.35504 43 1PX -0.09127 0.03248 -0.09959 -0.02800 0.32161 44 1PY 0.04333 -0.05081 0.07299 0.00918 0.02957 45 1PZ -0.02738 -0.02325 -0.04712 -0.02505 0.29842 46 19 C 1S -0.16378 0.18380 -0.02064 -0.01048 -0.18364 47 1PX 0.03570 -0.00759 0.05298 0.01826 -0.17708 48 1PY -0.07188 0.11326 -0.04123 -0.00530 -0.07724 49 1PZ -0.02454 0.01993 0.00332 0.01517 -0.13643 50 20 C 1S 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86956 62 26 H 1S 0.00000 0.87279 63 27 H 1S 0.00000 0.00000 0.86265 64 28 H 1S 0.00000 0.00000 0.00000 0.87747 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87729 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87180 Gross orbital populations: 1 1 1 C 1S 1.08082 2 1PX 1.01835 3 1PY 1.05954 4 1PZ 1.09321 5 2 C 1S 1.11410 6 1PX 0.98703 7 1PY 1.04003 8 1PZ 1.04469 9 3 C 1S 1.09153 10 1PX 0.95176 11 1PY 0.96107 12 1PZ 0.98251 13 4 C 1S 1.08479 14 1PX 1.00684 15 1PY 1.05149 16 1PZ 1.12659 17 5 C 1S 1.08521 18 1PX 0.99539 19 1PY 1.03401 20 1PZ 1.13082 21 6 C 1S 1.08553 22 1PX 1.09683 23 1PY 0.98679 24 1PZ 1.07936 25 7 H 1S 0.86070 26 8 H 1S 0.85454 27 9 H 1S 0.85784 28 10 H 1S 0.87819 29 11 H 1S 0.87768 30 12 H 1S 0.86750 31 13 H 1S 0.86809 32 14 H 1S 0.86635 33 15 H 1S 0.86361 34 16 C 1S 1.09281 35 1PX 1.06038 36 1PY 1.04871 37 1PZ 1.05855 38 17 C 1S 1.10250 39 1PX 0.95193 40 1PY 0.95328 41 1PZ 1.00506 42 18 C 1S 1.12145 43 1PX 1.05357 44 1PY 1.05368 45 1PZ 0.98551 46 19 C 1S 1.08782 47 1PX 1.12222 48 1PY 1.01916 49 1PZ 0.99746 50 20 C 1S 1.10093 51 1PX 1.12360 52 1PY 0.98060 53 1PZ 1.04525 54 21 C 1S 1.09981 55 1PX 1.07358 56 1PY 1.05169 57 1PZ 1.02047 58 22 H 1S 0.85699 59 23 H 1S 0.86143 60 24 H 1S 0.85722 61 25 H 1S 0.86956 62 26 H 1S 0.87279 63 27 H 1S 0.86265 64 28 H 1S 0.87747 65 29 H 1S 0.87729 66 30 H 1S 0.87180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251918 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248514 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.860698 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857838 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878187 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867503 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 0.868088 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866355 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863614 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.260451 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.012768 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214205 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.226656 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.250381 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.245550 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856988 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861435 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857220 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.869556 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.872792 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.862651 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.877468 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877292 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871800 Mulliken charges: 1 1 C -0.251918 2 C -0.185854 3 C 0.013133 4 C -0.269699 5 C -0.245436 6 C -0.248514 7 H 0.139302 8 H 0.145464 9 H 0.142162 10 H 0.121813 11 H 0.122319 12 H 0.132497 13 H 0.131912 14 H 0.133645 15 H 0.136386 16 C -0.260451 17 C -0.012768 18 C -0.214205 19 C -0.226656 20 C -0.250381 21 C -0.245550 22 H 0.143012 23 H 0.138565 24 H 0.142780 25 H 0.130444 26 H 0.127208 27 H 0.137349 28 H 0.122532 29 H 0.122708 30 H 0.128200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019882 2 C -0.040389 3 C 0.013133 4 C 0.008848 5 C 0.010023 6 C 0.005717 16 C 0.019909 17 C -0.012768 18 C -0.075640 19 C 0.044325 20 C 0.002771 21 C 0.004190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2686 Y= -0.8819 Z= 1.0071 Tot= 1.3653 N-N= 4.126283351840D+02 E-N=-7.414437899554D+02 KE=-4.348022634575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096154 -1.161049 2 O -1.066397 -1.131193 3 O -0.967240 -1.029304 4 O -0.958292 -1.017480 5 O -0.934479 -0.999429 6 O -0.901197 -0.959042 7 O -0.804244 -0.855991 8 O -0.781627 -0.832249 9 O -0.757351 -0.813070 10 O -0.733180 -0.789822 11 O -0.666411 -0.721137 12 O -0.631478 -0.680323 13 O -0.594564 -0.633734 14 O -0.577343 -0.625384 15 O -0.553470 -0.581460 16 O -0.547986 -0.594907 17 O -0.537661 -0.578955 18 O -0.527497 -0.573787 19 O -0.507915 -0.545693 20 O -0.496993 -0.516913 21 O -0.478329 -0.519592 22 O -0.477035 -0.523026 23 O -0.468458 -0.483539 24 O -0.462799 -0.501555 25 O -0.444926 -0.508189 26 O -0.435710 -0.472534 27 O -0.426418 -0.455465 28 O -0.415882 -0.483203 29 O -0.409725 -0.470497 30 O -0.405891 -0.444988 31 O -0.396012 -0.448698 32 O -0.353947 -0.425303 33 O -0.282744 -0.362601 34 V 0.007775 -0.330591 35 V 0.075882 -0.290170 36 V 0.142056 -0.228866 37 V 0.145398 -0.234367 38 V 0.149552 -0.223003 39 V 0.154243 -0.214510 40 V 0.155809 -0.213738 41 V 0.168296 -0.224354 42 V 0.172422 -0.228183 43 V 0.178340 -0.231452 44 V 0.182523 -0.236998 45 V 0.188668 -0.217085 46 V 0.197584 -0.234366 47 V 0.203977 -0.261540 48 V 0.206796 -0.270214 49 V 0.211895 -0.254220 50 V 0.214224 -0.263623 51 V 0.218397 -0.254315 52 V 0.223754 -0.251254 53 V 0.225627 -0.249318 54 V 0.227567 -0.250525 55 V 0.230531 -0.236060 56 V 0.232029 -0.269904 57 V 0.234504 -0.235708 58 V 0.237030 -0.266591 59 V 0.239821 -0.259700 60 V 0.240527 -0.275964 61 V 0.241034 -0.271941 62 V 0.241666 -0.261785 63 V 0.244500 -0.253487 64 V 0.245838 -0.259987 65 V 0.250443 -0.250488 66 V 0.252644 -0.245907 Total kinetic energy from orbitals=-4.348022634575D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C12H18|CP2215|25-Mar-2018 |0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-0.0498114986,-0. 6534047152,-0.0048057637|C,1.3981493682,-0.5284909358,-0.3654125286|C, 2.175011474,0.5188438343,-0.018699147|C,1.6451982678,1.6678433963,0.80 1550324|C,0.111139045,1.7217800881,0.8289433301|C,-0.478950501,0.33113 9565,1.0935478957|H,-0.6573713125,-0.484268025,-0.9197521205|H,1.79472 62406,-1.3507995695,-0.9604981306|H,2.0396187217,1.5667796367,1.834343 0575|H,-0.2282250994,2.4360481101,1.6005872662|H,-1.5810006296,0.38495 89958,1.1475612108|H,-0.2701223964,-1.6912942859,0.316100026|H,-0.1369 370004,-0.0382528728,2.0792881067|H,-0.2644224893,2.107335071,-0.13878 969|H,2.0432018357,2.6295541219,0.4167554163|C,4.4491037726,1.76139904 28,-0.2736043749|C,3.5668629753,0.5597770594,-0.4579210574|C,4.3788456 837,-0.5437430794,-0.5854137944|C,4.5957252341,-1.2381703555,0.7129242 779|C,5.0812620521,-0.0339096507,1.6157909474|C,5.4114399875,1.3118582 393,0.8930937146|H,5.0370067039,2.0189518788,-1.1704161201|H,5.2020193 467,-0.5644506563,-1.2916727657|H,3.6905208052,-1.6920163215,1.1493278 455|H,4.2833128857,0.1607240401,2.3548216747|H,6.4301368706,1.23590682 23,0.4725531727|H,3.8848110878,2.6676442365,0.0024722418|H,5.437525317 8,2.1094149156,1.654201585|H,5.9751823484,-0.3509913721,2.1767743823|H ,5.358972503,-2.0286293143,0.6538300176||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0669706|RMSD=8.835e-009|RMSF=1.235e-006|Dipole=0.1131809,0. 2641342,0.4538185|PG=C01 [X(C12H18)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 25 14:12:20 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\CP2215_photocyclic_sm.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0498114986,-0.6534047152,-0.0048057637 C,0,1.3981493682,-0.5284909358,-0.3654125286 C,0,2.175011474,0.5188438343,-0.018699147 C,0,1.6451982678,1.6678433963,0.801550324 C,0,0.111139045,1.7217800881,0.8289433301 C,0,-0.478950501,0.331139565,1.0935478957 H,0,-0.6573713125,-0.484268025,-0.9197521205 H,0,1.7947262406,-1.3507995695,-0.9604981306 H,0,2.0396187217,1.5667796367,1.8343430575 H,0,-0.2282250994,2.4360481101,1.6005872662 H,0,-1.5810006296,0.3849589958,1.1475612108 H,0,-0.2701223964,-1.6912942859,0.316100026 H,0,-0.1369370004,-0.0382528728,2.0792881067 H,0,-0.2644224893,2.107335071,-0.13878969 H,0,2.0432018357,2.6295541219,0.4167554163 C,0,4.4491037726,1.7613990428,-0.2736043749 C,0,3.5668629753,0.5597770594,-0.4579210574 C,0,4.3788456837,-0.5437430794,-0.5854137944 C,0,4.5957252341,-1.2381703555,0.7129242779 C,0,5.0812620521,-0.0339096507,1.6157909474 C,0,5.4114399875,1.3118582393,0.8930937146 H,0,5.0370067039,2.0189518788,-1.1704161201 H,0,5.2020193467,-0.5644506563,-1.2916727657 H,0,3.6905208052,-1.6920163215,1.1493278455 H,0,4.2833128857,0.1607240401,2.3548216747 H,0,6.4301368706,1.2359068223,0.4725531727 H,0,3.8848110878,2.6676442365,0.0024722418 H,0,5.4375253178,2.1094149156,1.654201585 H,0,5.9751823484,-0.3509913721,2.1767743823 H,0,5.358972503,-2.0286293143,0.6538300176 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5362 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1112 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1085 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3493 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5079 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.4601 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5353 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1102 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1097 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5337 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1073 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1068 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.5021 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.5778 calculate D2E/DX2 analytically ! ! R19 R(16,22) 1.1028 calculate D2E/DX2 analytically ! ! R20 R(16,27) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.376 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4883 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.0848 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.5815 calculate D2E/DX2 analytically ! ! R25 R(19,24) 1.1026 calculate D2E/DX2 analytically ! ! R26 R(19,30) 1.1004 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5628 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.1049 calculate D2E/DX2 analytically ! ! R29 R(20,29) 1.102 calculate D2E/DX2 analytically ! ! R30 R(21,26) 1.1047 calculate D2E/DX2 analytically ! ! R31 R(21,28) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.5243 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.8776 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.7798 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.7293 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 105.7957 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.0286 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.863 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.0974 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.934 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 119.5581 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 118.5039 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8031 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 108.1717 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 110.227 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.9748 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 109.5197 calculate D2E/DX2 analytically ! ! A18 A(9,4,15) 105.9066 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.8353 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 110.0038 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.6049 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 110.3348 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.6333 calculate D2E/DX2 analytically ! ! A24 A(10,5,14) 106.3249 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.5053 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 110.1739 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.6666 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 110.3713 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 109.7172 calculate D2E/DX2 analytically ! ! A30 A(11,6,13) 106.3184 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 102.7708 calculate D2E/DX2 analytically ! ! A32 A(17,16,22) 113.5874 calculate D2E/DX2 analytically ! ! A33 A(17,16,27) 112.8059 calculate D2E/DX2 analytically ! ! A34 A(21,16,22) 110.0424 calculate D2E/DX2 analytically ! ! A35 A(21,16,27) 111.1712 calculate D2E/DX2 analytically ! ! A36 A(22,16,27) 106.5269 calculate D2E/DX2 analytically ! ! A37 A(3,17,16) 123.0531 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 124.6056 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 107.8388 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 112.2947 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 121.5614 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 116.6453 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 100.8054 calculate D2E/DX2 analytically ! ! A44 A(18,19,24) 114.6889 calculate D2E/DX2 analytically ! ! A45 A(18,19,30) 112.9176 calculate D2E/DX2 analytically ! ! A46 A(20,19,24) 109.8469 calculate D2E/DX2 analytically ! ! A47 A(20,19,30) 111.3895 calculate D2E/DX2 analytically ! ! A48 A(24,19,30) 107.1576 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 117.1662 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 107.1138 calculate D2E/DX2 analytically ! ! A51 A(19,20,29) 108.6972 calculate D2E/DX2 analytically ! ! A52 A(21,20,25) 108.0711 calculate D2E/DX2 analytically ! ! A53 A(21,20,29) 108.1682 calculate D2E/DX2 analytically ! ! A54 A(25,20,29) 107.2194 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 117.2864 calculate D2E/DX2 analytically ! ! A56 A(16,21,26) 107.4899 calculate D2E/DX2 analytically ! ! A57 A(16,21,28) 108.586 calculate D2E/DX2 analytically ! ! A58 A(20,21,26) 108.1592 calculate D2E/DX2 analytically ! ! A59 A(20,21,28) 107.9765 calculate D2E/DX2 analytically ! ! A60 A(26,21,28) 106.8972 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -14.8738 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.3223 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 107.0508 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -71.7531 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -137.709 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 43.4871 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 43.5472 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 165.7792 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -77.5288 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -77.6678 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,11) 44.5642 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 161.2562 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 166.465 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,11) -71.3029 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,13) 45.389 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.1379 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -178.1266 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 179.8705 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,17) 0.606 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -16.9241 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 104.9478 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -139.6889 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 162.3479 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,9) -75.7803 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,15) 39.5831 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 171.774 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) -34.9673 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,16) -7.5158 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 145.743 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 45.8838 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 168.1759 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -75.2597 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -74.965 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,10) 47.3271 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,14) 163.8915 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,6) 169.0429 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,10) -68.665 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,14) 47.8994 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -59.901 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,11) 177.9829 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,13) 61.145 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,1) 178.0 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,11) 55.8839 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,13) -60.954 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 61.2257 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,11) -60.8904 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,13) -177.7283 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,3) 106.3736 calculate D2E/DX2 analytically ! ! D49 D(21,16,17,18) -50.7303 calculate D2E/DX2 analytically ! ! D50 D(22,16,17,3) -134.7834 calculate D2E/DX2 analytically ! ! D51 D(22,16,17,18) 68.1126 calculate D2E/DX2 analytically ! ! D52 D(27,16,17,3) -13.4299 calculate D2E/DX2 analytically ! ! D53 D(27,16,17,18) -170.5339 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,20) -8.3478 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,26) 113.6726 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,28) -131.0203 calculate D2E/DX2 analytically ! ! D57 D(22,16,21,20) -129.6421 calculate D2E/DX2 analytically ! ! D58 D(22,16,21,26) -7.6217 calculate D2E/DX2 analytically ! ! D59 D(22,16,21,28) 107.6854 calculate D2E/DX2 analytically ! ! D60 D(27,16,21,20) 112.5824 calculate D2E/DX2 analytically ! ! D61 D(27,16,21,26) -125.3972 calculate D2E/DX2 analytically ! ! D62 D(27,16,21,28) -10.0901 calculate D2E/DX2 analytically ! ! D63 D(3,17,18,19) -62.4658 calculate D2E/DX2 analytically ! ! D64 D(3,17,18,23) 152.3783 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 94.194 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,23) -50.9619 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -52.4788 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,24) 65.4354 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,30) -171.4125 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 94.5187 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,24) -147.5671 calculate D2E/DX2 analytically ! ! D72 D(23,18,19,30) -24.4151 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -10.2287 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,25) 111.2932 calculate D2E/DX2 analytically ! ! D75 D(18,19,20,29) -133.1626 calculate D2E/DX2 analytically ! ! D76 D(24,19,20,21) -131.6262 calculate D2E/DX2 analytically ! ! D77 D(24,19,20,25) -10.1043 calculate D2E/DX2 analytically ! ! D78 D(24,19,20,29) 105.44 calculate D2E/DX2 analytically ! ! D79 D(30,19,20,21) 109.8055 calculate D2E/DX2 analytically ! ! D80 D(30,19,20,25) -128.6726 calculate D2E/DX2 analytically ! ! D81 D(30,19,20,29) -13.1284 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) 40.4423 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,26) -81.2317 calculate D2E/DX2 analytically ! ! D84 D(19,20,21,28) 163.4269 calculate D2E/DX2 analytically ! ! D85 D(25,20,21,16) -80.5798 calculate D2E/DX2 analytically ! ! D86 D(25,20,21,26) 157.7462 calculate D2E/DX2 analytically ! ! D87 D(25,20,21,28) 42.4048 calculate D2E/DX2 analytically ! ! D88 D(29,20,21,16) 163.647 calculate D2E/DX2 analytically ! ! D89 D(29,20,21,26) 41.973 calculate D2E/DX2 analytically ! ! D90 D(29,20,21,28) -73.3684 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 -0.049811 -0.653405 -0.004806 2 6 0 1.398149 -0.528491 -0.365413 3 6 0 2.175011 0.518844 -0.018699 4 6 0 1.645198 1.667843 0.801550 5 6 0 0.111139 1.721780 0.828943 6 6 0 -0.478951 0.331140 1.093548 7 1 0 -0.657371 -0.484268 -0.919752 8 1 0 1.794726 -1.350800 -0.960498 9 1 0 2.039619 1.566780 1.834343 10 1 0 -0.228225 2.436048 1.600587 11 1 0 -1.581001 0.384959 1.147561 12 1 0 -0.270122 -1.691294 0.316100 13 1 0 -0.136937 -0.038253 2.079288 14 1 0 -0.264422 2.107335 -0.138790 15 1 0 2.043202 2.629554 0.416755 16 6 0 4.449104 1.761399 -0.273604 17 6 0 3.566863 0.559777 -0.457921 18 6 0 4.378846 -0.543743 -0.585414 19 6 0 4.595725 -1.238170 0.712924 20 6 0 5.081262 -0.033910 1.615791 21 6 0 5.411440 1.311858 0.893094 22 1 0 5.037007 2.018952 -1.170416 23 1 0 5.202019 -0.564451 -1.291673 24 1 0 3.690521 -1.692016 1.149328 25 1 0 4.283313 0.160724 2.354822 26 1 0 6.430137 1.235907 0.472553 27 1 0 3.884811 2.667644 0.002472 28 1 0 5.437525 2.109415 1.654202 29 1 0 5.975182 -0.350991 2.176774 30 1 0 5.358973 -2.028629 0.653830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497408 0.000000 3 C 2.514796 1.349309 0.000000 4 C 2.985207 2.499344 1.507883 0.000000 5 C 2.522409 2.854225 2.534783 1.535252 0.000000 6 C 1.536186 2.528049 2.883720 2.526667 1.533657 7 H 1.111244 2.129416 3.136961 3.591141 2.918080 8 H 2.191353 1.089767 2.127714 3.498482 3.934122 9 H 3.560534 3.104926 2.133135 1.110154 2.180341 10 H 3.486235 3.911360 3.474666 2.176767 1.104890 11 H 2.179608 3.463931 3.935189 3.489108 2.179896 12 H 1.108482 2.144692 3.312926 3.897168 3.472383 13 H 2.174730 2.928034 3.171279 2.778378 2.173159 14 H 2.772308 3.124593 2.913514 2.173487 1.107342 15 H 3.916151 3.316795 2.159188 1.109667 2.174125 16 C 5.113098 3.815802 2.603923 3.004429 4.476061 17 C 3.841544 2.428210 1.460083 2.550858 3.866303 18 C 4.467901 2.988843 2.511402 3.779896 5.034513 19 C 4.736887 3.448325 3.079322 4.142267 5.374596 20 C 5.416459 4.211306 3.379850 3.919883 5.329512 21 C 5.873138 4.590994 3.454665 3.784136 5.316516 22 H 5.863093 4.514286 3.430422 3.939073 5.324464 23 H 5.407926 3.915186 3.457856 4.692089 5.970002 24 H 4.049793 2.983822 2.923860 3.948791 4.956675 25 H 5.000661 4.024781 3.194806 3.412288 4.708740 26 H 6.766617 5.397794 4.342994 4.815646 6.347663 27 H 5.148852 4.066215 2.746126 2.579534 3.977224 28 H 6.363674 5.230100 3.996562 3.912000 5.403860 29 H 6.414928 5.238650 4.474150 4.971488 6.363964 30 H 5.619607 4.356305 4.132738 5.241932 6.452596 6 7 8 9 10 6 C 0.000000 7 H 2.179473 0.000000 8 H 3.495373 2.601023 0.000000 9 H 2.901513 4.366416 4.047639 0.000000 10 H 2.179585 3.881304 4.999171 2.439956 0.000000 11 H 1.104685 2.425372 4.341924 3.870046 2.498440 12 H 2.176757 1.770369 2.451375 4.272588 4.322802 13 H 1.106846 3.076365 3.833328 2.715423 2.521835 14 H 2.172452 2.735090 4.107797 3.081243 1.770535 15 H 3.478794 4.333040 4.219216 1.771738 2.568712 16 C 5.310411 5.615747 4.147689 3.207326 5.083813 17 C 4.339117 4.375783 2.653932 2.932747 4.707499 18 C 5.213685 5.047653 2.733076 3.972595 5.906171 19 C 5.325405 5.552389 3.264755 3.957146 6.128485 20 C 5.596603 6.289969 4.378674 3.444062 5.855901 21 C 5.974838 6.583536 4.858618 3.510002 5.793977 22 H 6.196776 6.225342 4.680991 4.268181 5.964486 23 H 6.226137 5.871730 3.512502 4.931014 6.845123 24 H 4.634734 4.964264 2.856892 3.716783 5.709739 25 H 4.929402 5.962316 4.412382 2.698528 5.108810 26 H 6.995693 7.424977 5.498338 4.608752 6.859051 27 H 5.068739 5.605040 4.630730 2.823542 4.418673 28 H 6.203328 7.106349 5.663897 3.445675 5.675411 29 H 6.579857 7.320998 5.321495 4.391328 6.825089 30 H 6.312147 6.407621 3.971065 5.033755 7.214324 11 12 13 14 15 11 H 0.000000 12 H 2.592404 0.000000 13 H 1.769899 2.420561 0.000000 14 H 2.520844 3.825773 3.088636 0.000000 15 H 4.325174 4.902176 3.825469 2.430324 0.000000 16 C 6.346374 5.877069 5.459544 4.728126 2.649274 17 C 5.395242 4.515406 4.529151 4.144337 2.714881 18 C 6.275783 4.872628 5.267680 5.365410 4.065635 19 C 6.401203 4.902985 5.069994 5.961448 4.643531 20 C 6.691818 5.750951 5.238745 6.019952 4.214444 21 C 7.058195 6.452286 5.832182 5.823485 3.648047 22 H 7.200068 6.643890 6.446888 5.401594 3.443082 23 H 7.270530 5.813695 6.335986 6.192703 4.806092 24 H 5.665930 4.047340 4.271907 5.633462 4.682552 25 H 5.991488 5.321666 4.433297 5.539791 3.856076 26 H 8.084434 7.313444 6.879792 6.778662 4.603321 27 H 6.032991 6.030106 5.273471 4.189277 1.888016 28 H 7.245008 6.986641 5.988974 5.977209 3.650103 29 H 7.661384 6.652996 6.120891 7.094919 5.238491 30 H 7.364265 5.649298 6.016523 7.025455 5.722693 16 17 18 19 20 16 C 0.000000 17 C 1.502071 0.000000 18 C 2.327196 1.375982 0.000000 19 C 3.161037 2.379507 1.488270 0.000000 20 C 2.681897 2.635555 2.366141 1.581505 0.000000 21 C 1.577771 2.406934 2.587565 2.683374 1.562818 22 H 1.102830 2.190471 2.709762 3.788211 3.461091 23 H 2.648192 2.152386 1.084825 2.199977 2.957939 24 H 3.811333 2.769316 2.191267 1.102642 2.213835 25 H 3.081926 2.929858 3.024960 2.179526 1.104885 26 H 2.181143 3.085656 2.914489 3.089321 2.176899 27 H 1.102690 2.180862 3.301922 4.033055 3.366405 28 H 2.194203 3.218978 3.629866 3.577843 2.173071 29 H 3.577075 3.683900 3.196111 2.198373 1.101969 30 H 4.006533 3.338786 2.168239 1.100393 2.231905 21 22 23 24 25 21 C 0.000000 22 H 2.213200 0.000000 23 H 2.887490 2.591506 0.000000 24 H 3.471380 4.578812 3.084561 0.000000 25 H 2.175874 4.055659 3.829729 2.288507 0.000000 26 H 1.104702 2.292012 2.803935 4.066479 3.050870 27 H 2.227545 1.767491 3.722403 4.512169 3.460780 28 H 1.102752 2.854306 3.985373 4.214001 2.370753 29 H 2.175020 4.207195 3.559982 2.841421 1.776507 30 H 3.349456 4.451342 2.439966 1.772726 2.973833 26 27 28 29 30 26 H 0.000000 27 H 2.957961 0.000000 28 H 1.773298 2.334684 0.000000 29 H 2.372678 4.267248 2.572111 0.000000 30 H 3.440560 4.965119 4.257972 2.348094 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706304 1.208085 -0.195779 2 6 0 1.261581 1.115325 -0.578405 3 6 0 0.512662 0.002040 -0.435750 4 6 0 1.073268 -1.265713 0.157744 5 6 0 2.608247 -1.284254 0.179957 6 6 0 3.162382 0.047396 0.701251 7 1 0 3.316792 1.228239 -1.124090 8 1 0 0.842962 2.023676 -1.011128 9 1 0 0.677778 -1.369203 1.189887 10 1 0 2.967110 -2.120892 0.806084 11 1 0 4.265531 0.012871 0.748130 12 1 0 2.900025 2.173260 0.313771 13 1 0 2.812246 0.217562 1.737376 14 1 0 2.992364 -1.472786 -0.841374 15 1 0 0.699849 -2.148738 -0.400992 16 6 0 -1.728738 -1.229385 -0.925786 17 6 0 -0.878260 0.007864 -0.879760 18 6 0 -1.718805 1.094502 -0.802112 19 6 0 -1.951862 1.528828 0.602165 20 6 0 -2.404713 0.165227 1.262979 21 6 0 -2.700819 -1.030234 0.300901 22 1 0 -2.310987 -1.330261 -1.856938 23 1 0 -2.543210 1.225316 -1.494997 24 1 0 -1.058151 1.916517 1.118689 25 1 0 -1.600961 -0.143166 1.955546 26 1 0 -3.721723 -0.903480 -0.101660 27 1 0 -1.140718 -2.156364 -0.821540 28 1 0 -2.705133 -1.956127 0.899872 29 1 0 -3.305794 0.348995 1.870118 30 1 0 -2.735463 2.296503 0.688815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980743 0.6151798 0.5483068 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.114173720202 2.282949781753 -0.369968758337 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 2.384043273285 2.107658915389 -1.093027868595 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 0.968790983078 0.003854385381 -0.823448202503 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 C4 Shell 4 SP 6 bf 13 - 16 2.028183228855 -2.391850934669 0.298092848038 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 C5 Shell 5 SP 6 bf 17 - 20 4.928872870920 -2.426888012732 0.340069343908 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 C6 Shell 6 SP 6 bf 21 - 24 5.976034968903 0.089564824569 1.325171657458 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 25 - 25 6.267829275328 2.321034473262 -2.124221938340 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 26 - 26 1.592966452455 3.824192509220 -1.910754250637 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 27 - 27 1.280814096774 -2.587419508806 2.248560323211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.607026104847 -4.007905008263 1.523277808959 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 H11 Shell 11 S 6 bf 29 - 29 8.060685400397 0.024323431295 1.413761727579 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 30 - 30 5.480252235496 4.106867096431 0.592940610136 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 31 - 31 5.314374461376 0.411131694668 3.283165383143 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 H14 Shell 14 S 6 bf 32 - 32 5.654748656396 -2.783162858419 -1.589965587339 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 H15 Shell 15 S 6 bf 33 - 33 1.322522623389 -4.060526735360 -0.757765046318 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 C16 Shell 16 SP 6 bf 34 - 37 -3.266841710236 -2.323200346050 -1.749481095127 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 C17 Shell 17 SP 6 bf 38 - 41 -1.659670436905 0.014861307713 -1.662504530227 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 C18 Shell 18 SP 6 bf 42 - 45 -3.248071566905 2.068308384320 -1.515771731730 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 C19 Shell 19 SP 6 bf 46 - 49 -3.688483842334 2.889066023396 1.137926806101 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 C20 Shell 20 SP 6 bf 50 - 53 -4.544248720086 0.312232916207 2.386684307354 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 C21 Shell 21 SP 6 bf 54 - 57 -5.103808985161 -1.946860791726 0.568620326166 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 H22 Shell 22 S 6 bf 58 - 58 -4.367132197591 -2.513828148285 -3.509104525447 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 H23 Shell 23 S 6 bf 59 - 59 -4.805971122586 2.315511706841 -2.825134479540 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 H24 Shell 24 S 6 bf 60 - 60 -1.999615192431 3.621692064905 2.114016615259 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 H25 Shell 25 S 6 bf 61 - 61 -3.025378439731 -0.270543907305 3.695446573002 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 H26 Shell 26 S 6 bf 62 - 62 -7.033037369518 -1.707330213201 -0.192109695992 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 H27 Shell 27 S 6 bf 63 - 63 -2.155644925239 -4.074937044805 -1.552486517801 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 H28 Shell 28 S 6 bf 64 - 64 -5.111960901351 -3.696544058296 1.700512242169 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 H29 Shell 29 S 6 bf 65 - 65 -6.247046126219 0.659504525179 3.534011043550 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 H30 Shell 30 S 6 bf 66 - 66 -5.169275733490 4.339761259626 1.301671099347 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 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6283351840 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\CP2215_photocyclic_sm.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=921157. 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) = 0.669705757903E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.94D-01 Max=4.18D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.03D-02 Max=3.56D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.36D-03 Max=1.43D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.93D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.77D-04 Max=2.89D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.19D-05 Max=4.60D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.57D-06 Max=7.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=1.30D-06 Max=9.90D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.00D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=1.84D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=2.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09615 -1.06640 -0.96724 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78163 -0.75735 -0.73318 Alpha occ. eigenvalues -- -0.66641 -0.63148 -0.59456 -0.57734 -0.55347 Alpha occ. eigenvalues -- -0.54799 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47703 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40972 -0.40589 Alpha occ. eigenvalues -- -0.39601 -0.35395 -0.28274 Alpha virt. eigenvalues -- 0.00777 0.07588 0.14206 0.14540 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17834 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20398 0.20680 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22375 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23203 0.23450 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24103 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09615 -1.06640 -0.96724 -0.95829 -0.93448 1 1 C 1S 0.11400 0.33413 0.28738 0.13412 0.34904 2 1PX -0.02704 -0.03568 0.03870 -0.10110 -0.00935 3 1PY -0.03103 -0.07995 -0.02027 0.04785 0.02439 4 1PZ 0.00586 0.02519 0.03266 -0.04956 -0.00208 5 2 C 1S 0.17577 0.27525 -0.00106 0.38616 0.17688 6 1PX -0.03244 0.06327 0.13996 -0.06963 0.10805 7 1PY -0.06089 -0.07619 0.08821 -0.03663 0.05914 8 1PZ 0.01565 0.04009 0.02056 -0.00563 0.00691 9 3 C 1S 0.28298 0.22977 -0.31212 0.28712 -0.07566 10 1PX -0.04409 0.13584 0.06731 -0.01183 -0.00650 11 1PY 0.00483 0.00096 0.07814 0.19135 0.09931 12 1PZ -0.00004 0.02972 0.01192 -0.05561 -0.04715 13 4 C 1S 0.19633 0.29376 -0.26750 -0.17550 -0.31267 14 1PX -0.01161 0.07963 0.08207 -0.08680 -0.04557 15 1PY 0.04464 0.05802 -0.02587 0.08508 0.01942 16 1PZ -0.01989 -0.00983 0.04238 -0.03305 -0.00935 17 5 C 1S 0.13644 0.35494 0.03091 -0.31273 -0.23910 18 1PX -0.03253 -0.03669 0.10094 0.00606 0.08684 19 1PY 0.02859 0.08109 0.06575 0.00966 0.06207 20 1PZ 0.00057 0.01095 0.02418 -0.02457 0.00034 21 6 C 1S 0.11882 0.36330 0.27016 -0.16768 0.10838 22 1PX -0.03020 -0.06502 0.01060 -0.00495 0.01686 23 1PY -0.00731 -0.01254 0.05493 0.10292 0.14093 24 1PZ -0.02264 -0.06220 -0.02988 -0.01005 -0.03048 25 7 H 1S 0.04386 0.13306 0.12598 0.05331 0.15491 26 8 H 1S 0.06686 0.07881 0.00642 0.17994 0.08185 27 9 H 1S 0.08565 0.11258 -0.11171 -0.08456 -0.13756 28 10 H 1S 0.04919 0.13245 0.01211 -0.15267 -0.11868 29 11 H 1S 0.04114 0.13645 0.12744 -0.08086 0.05540 30 12 H 1S 0.03999 0.12287 0.13211 0.06220 0.16771 31 13 H 1S 0.05036 0.14942 0.10960 -0.07197 0.04137 32 14 H 1S 0.05643 0.14695 0.01525 -0.12832 -0.09605 33 15 H 1S 0.08873 0.09981 -0.14447 -0.09721 -0.12995 34 16 C 1S 0.31054 -0.14310 -0.23314 -0.23311 0.32963 35 1PX 0.01273 0.02634 -0.07795 0.06222 -0.04597 36 1PY 0.08742 -0.04375 -0.01314 0.04821 -0.00398 37 1PZ 0.05315 -0.02619 0.02024 -0.04630 0.01786 38 17 C 1S 0.38760 -0.10009 -0.26295 0.16597 0.07044 39 1PX -0.05851 0.12110 -0.09008 0.10389 -0.06997 40 1PY 0.01207 -0.01120 0.09581 0.15391 -0.09570 41 1PZ 0.06182 -0.00618 0.00026 0.02661 -0.04299 42 18 C 1S 0.32770 -0.16848 0.07634 0.19699 -0.11013 43 1PX 0.03413 0.01395 -0.07859 0.06920 0.01931 44 1PY -0.10175 0.04138 0.08581 0.00418 -0.07955 45 1PZ 0.07432 -0.04046 0.10006 0.03509 -0.10336 46 19 C 1S 0.27776 -0.16347 0.32622 0.15004 -0.32386 47 1PX 0.00968 0.00842 -0.03605 0.04186 0.00256 48 1PY -0.08825 0.04864 -0.03602 0.01732 0.00220 49 1PZ -0.04786 0.02259 0.02440 -0.05326 -0.00470 50 20 C 1S 0.27573 -0.17296 0.30641 -0.10638 -0.12755 51 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03360 52 1PY 0.00229 -0.00220 0.06366 0.10056 -0.12957 53 1PZ -0.07781 0.04407 -0.00753 0.00935 -0.02159 54 21 C 1S 0.28294 -0.17245 0.06097 -0.30554 0.23972 55 1PX 0.05882 -0.02287 -0.04017 -0.00997 0.02377 56 1PY 0.05421 -0.03424 0.07179 0.02739 -0.06632 57 1PZ -0.02570 0.00912 0.09201 0.01637 -0.08523 58 22 H 1S 0.11663 -0.06014 -0.09276 -0.10445 0.15548 59 23 H 1S 0.11704 -0.06940 0.03734 0.05358 -0.02876 60 24 H 1S 0.10976 -0.05566 0.13128 0.08064 -0.14575 61 25 H 1S 0.11671 -0.06664 0.12438 -0.04658 -0.06119 62 26 H 1S 0.11453 -0.07392 0.03499 -0.13638 0.10995 63 27 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13026 64 28 H 1S 0.10488 -0.06372 0.02267 -0.14851 0.11446 65 29 H 1S 0.09943 -0.06693 0.14597 -0.05399 -0.06156 66 30 H 1S 0.09552 -0.06150 0.15064 0.05732 -0.14841 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78163 -0.75735 -0.73318 1 1 C 1S -0.00213 0.29485 0.02471 -0.20252 0.09548 2 1PX 0.10775 0.00386 0.17385 -0.07460 -0.04234 3 1PY -0.04215 0.10786 -0.06436 -0.07650 0.09082 4 1PZ 0.06023 -0.05100 0.13492 0.00990 -0.11642 5 2 C 1S -0.24470 -0.06185 -0.27387 0.16587 0.06774 6 1PX 0.02895 0.21664 -0.03216 -0.13038 0.07675 7 1PY 0.05728 0.09043 -0.07909 -0.05807 0.12149 8 1PZ -0.00502 0.03158 0.03403 -0.02183 -0.05104 9 3 C 1S -0.21116 -0.15729 0.16128 0.09057 -0.13472 10 1PX -0.12641 0.07499 -0.17835 0.06160 -0.08228 11 1PY -0.02730 -0.19693 -0.16368 0.14826 0.04231 12 1PZ -0.02625 0.08445 0.01300 -0.05022 -0.08108 13 4 C 1S -0.13623 0.28917 0.02139 -0.22744 -0.11648 14 1PX 0.06212 -0.08255 -0.20580 0.04881 0.11669 15 1PY -0.05298 -0.08187 0.07505 0.06464 -0.09687 16 1PZ 0.02495 0.00710 -0.01999 -0.03647 -0.02155 17 5 C 1S 0.14925 -0.16874 -0.28942 0.09297 0.23255 18 1PX 0.09615 -0.16931 0.03020 0.12709 0.05799 19 1PY 0.03175 -0.05056 0.13462 0.03533 -0.13330 20 1PZ 0.03456 -0.04466 0.05636 0.01855 -0.06676 21 6 C 1S 0.25008 -0.20605 0.29213 0.09497 -0.19438 22 1PX 0.03788 -0.04579 0.08372 0.02002 -0.02362 23 1PY -0.03836 0.15561 0.13268 -0.11881 -0.07806 24 1PZ 0.01067 -0.05939 0.07569 0.03819 -0.09957 25 7 H 1S 0.00467 0.15656 0.00044 -0.11997 0.08959 26 8 H 1S -0.08789 -0.03722 -0.16642 0.08009 0.08242 27 9 H 1S -0.05905 0.15161 0.03901 -0.13594 -0.08137 28 10 H 1S 0.08249 -0.10076 -0.16620 0.05687 0.15601 29 11 H 1S 0.13492 -0.12382 0.18069 0.05812 -0.10400 30 12 H 1S 0.00483 0.17210 0.03247 -0.13510 0.05490 31 13 H 1S 0.10771 -0.10080 0.16950 0.04778 -0.14696 32 14 H 1S 0.06508 -0.07931 -0.16699 0.05280 0.16877 33 15 H 1S -0.05390 0.19037 0.02495 -0.11676 -0.01696 34 16 C 1S 0.11713 0.21095 0.01329 0.31615 0.12526 35 1PX 0.05697 0.02519 0.16347 -0.00996 0.15427 36 1PY 0.09218 -0.08756 0.01988 -0.16321 0.06925 37 1PZ -0.08196 -0.05519 -0.01979 -0.06526 -0.11070 38 17 C 1S 0.25566 -0.15897 0.17278 -0.13825 0.17954 39 1PX -0.17586 -0.08885 0.15549 0.10316 -0.06011 40 1PY 0.07169 -0.14273 -0.13411 -0.17338 -0.09033 41 1PZ -0.03981 -0.01664 0.05078 -0.00529 -0.05541 42 18 C 1S 0.35937 -0.02517 -0.21309 -0.26803 -0.12899 43 1PX 0.02519 -0.10667 0.07560 -0.02567 0.08513 44 1PY -0.07547 0.09377 -0.04766 0.12408 -0.14078 45 1PZ -0.02993 0.07489 0.03296 0.12240 -0.06307 46 19 C 1S 0.05096 0.25064 -0.00051 0.29140 -0.12973 47 1PX 0.04576 -0.02119 -0.00029 -0.00186 -0.01440 48 1PY 0.03712 0.08217 -0.04596 0.13587 -0.13044 49 1PZ -0.14472 0.01539 0.14099 0.13186 0.15507 50 20 C 1S -0.34895 -0.10954 0.19291 -0.08837 0.30012 51 1PX 0.04828 0.04397 0.03907 0.04716 0.03976 52 1PY 0.08970 0.13620 0.04607 0.15536 0.04701 53 1PZ -0.04718 -0.01345 0.10036 0.01237 0.16338 54 21 C 1S -0.28938 -0.14959 -0.18524 -0.08004 -0.28952 55 1PX 0.04684 0.05542 0.06972 0.05691 0.12379 56 1PY -0.01580 -0.03688 0.05924 -0.08956 0.13018 57 1PZ -0.13139 -0.10702 0.06846 -0.13417 0.05464 58 22 H 1S 0.06869 0.11806 -0.03737 0.18812 0.05808 59 23 H 1S 0.16119 0.01390 -0.14935 -0.14835 -0.08950 60 24 H 1S 0.00921 0.12123 0.02740 0.19773 -0.05006 61 25 H 1S -0.17170 -0.05512 0.13637 -0.04100 0.20504 62 26 H 1S -0.13001 -0.07643 -0.13361 -0.04389 -0.20495 63 27 H 1S 0.01749 0.15744 0.04924 0.20701 0.06010 64 28 H 1S -0.16543 -0.08318 -0.09171 -0.03508 -0.18181 65 29 H 1S -0.18819 -0.06193 0.10667 -0.04306 0.17733 66 30 H 1S 0.01318 0.15573 -0.01165 0.19569 -0.10026 11 12 13 14 15 O O O O O Eigenvalues -- -0.66641 -0.63148 -0.59456 -0.57734 -0.55347 1 1 C 1S -0.15996 -0.07842 0.02498 0.01555 0.05603 2 1PX -0.17728 -0.09799 -0.14751 -0.06469 0.11851 3 1PY -0.09938 0.17829 -0.11333 0.06780 0.00047 4 1PZ 0.08346 0.06856 0.05021 0.05226 0.10483 5 2 C 1S 0.18532 0.16498 -0.02457 -0.00230 -0.11302 6 1PX -0.01564 -0.07657 0.13626 0.03936 -0.07987 7 1PY -0.03996 0.35159 -0.12518 0.03973 -0.13122 8 1PZ 0.04064 -0.05937 0.15566 0.02075 0.05622 9 3 C 1S -0.07312 -0.21114 -0.04787 -0.00338 0.00893 10 1PX 0.27967 -0.16380 0.13138 -0.05390 0.00476 11 1PY 0.07334 0.11022 0.00778 -0.02273 0.12112 12 1PZ 0.08415 0.00820 0.16005 -0.00542 -0.02115 13 4 C 1S 0.10009 0.09868 -0.01632 0.02402 0.02191 14 1PX 0.00846 -0.05032 0.13039 0.06394 0.13103 15 1PY 0.04169 -0.25814 0.19381 0.03811 -0.01955 16 1PZ 0.09491 0.23051 0.11468 0.08990 0.08057 17 5 C 1S -0.13858 -0.05143 0.03185 0.01976 0.01673 18 1PX -0.11405 -0.03837 -0.11403 -0.07766 -0.13596 19 1PY 0.12440 -0.12093 0.14358 -0.01506 -0.02600 20 1PZ 0.11753 0.23778 0.03956 0.11401 0.01470 21 6 C 1S 0.12398 0.07450 -0.03310 -0.01739 -0.03310 22 1PX -0.06992 0.05254 -0.25508 -0.10632 -0.10124 23 1PY -0.00341 -0.01715 -0.01466 -0.00191 0.11083 24 1PZ 0.15023 0.27199 -0.04758 0.09571 -0.02142 25 7 H 1S -0.18180 -0.10538 -0.07418 -0.04636 0.01099 26 8 H 1S 0.06190 0.30160 -0.15486 0.00147 -0.11899 27 9 H 1S 0.09807 0.21712 0.02224 0.04235 0.03328 28 10 H 1S -0.10630 0.11581 -0.06861 0.04475 -0.00316 29 11 H 1S 0.01753 0.07826 -0.18988 -0.07867 -0.09117 30 12 H 1S -0.12497 0.07521 -0.05791 0.05687 0.07578 31 13 H 1S 0.15910 0.19046 0.00703 0.07545 0.00487 32 14 H 1S -0.17210 -0.16074 -0.05411 -0.07879 -0.03117 33 15 H 1S -0.00330 0.11849 -0.18968 -0.07570 -0.04100 34 16 C 1S 0.12941 -0.02750 0.01892 -0.03229 -0.00177 35 1PX -0.05395 0.02896 -0.07036 -0.09201 -0.18580 36 1PY -0.02402 -0.02266 0.15645 0.31779 -0.15547 37 1PZ -0.16561 0.08725 0.15036 -0.13954 -0.27711 38 17 C 1S -0.18534 0.05063 0.01461 0.16915 0.04123 39 1PX -0.22862 -0.01032 -0.20463 -0.03795 0.03143 40 1PY 0.01085 0.06709 0.01262 -0.09579 0.29466 41 1PZ -0.11397 0.04783 0.11406 -0.06241 -0.13721 42 18 C 1S 0.15934 -0.06347 -0.09696 -0.20001 0.06349 43 1PX -0.17378 0.16514 0.15583 0.04864 0.24073 44 1PY -0.00472 -0.04249 -0.16332 -0.15557 -0.04025 45 1PZ -0.15975 0.07585 0.17911 -0.03116 -0.17371 46 19 C 1S -0.14541 0.02038 0.03311 0.05286 -0.01557 47 1PX -0.11117 0.14849 0.22607 -0.19476 0.23065 48 1PY -0.11360 0.00667 -0.13863 0.07564 0.15459 49 1PZ -0.04243 0.04687 0.06817 0.17380 0.17952 50 20 C 1S 0.17460 -0.04196 -0.02947 -0.03218 -0.02051 51 1PX -0.03984 0.10635 0.27213 -0.28358 0.01379 52 1PY 0.02949 -0.03953 -0.02221 0.17157 0.01628 53 1PZ 0.09763 0.00337 -0.11051 -0.11560 0.32529 54 21 C 1S -0.18113 0.03451 0.03448 0.03661 -0.03476 55 1PX 0.04489 0.05731 0.18832 -0.28449 -0.19733 56 1PY 0.11444 -0.06873 0.03199 0.21424 -0.24105 57 1PZ -0.02807 0.03018 -0.07802 -0.19354 0.01181 58 22 H 1S 0.16974 -0.07204 -0.06600 0.07772 0.24187 59 23 H 1S 0.22083 -0.14716 -0.22082 -0.12197 -0.01110 60 24 H 1S -0.15828 0.10726 0.12242 -0.01074 0.21805 61 25 H 1S 0.09476 0.04428 0.07732 -0.23895 0.13856 62 26 H 1S -0.09182 -0.03375 -0.08435 0.26365 0.09033 63 27 H 1S 0.04618 0.02525 -0.11461 -0.24956 -0.00071 64 28 H 1S -0.15513 0.06597 -0.03232 -0.18295 0.13196 65 29 H 1S 0.13918 -0.08098 -0.21145 0.12356 0.11085 66 30 H 1S -0.07017 -0.05437 -0.15635 0.16661 -0.03473 16 17 18 19 20 O O O O O Eigenvalues -- -0.54799 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S -0.07138 -0.06123 -0.01604 -0.02592 0.03578 2 1PX 0.16165 -0.17347 -0.10120 0.06093 0.23247 3 1PY -0.14480 -0.26495 0.05116 0.20135 -0.19830 4 1PZ -0.16079 -0.12819 0.39886 0.06891 -0.00175 5 2 C 1S 0.06318 0.09707 0.01446 0.02008 0.00818 6 1PX -0.11693 0.16869 -0.03863 -0.08719 -0.18890 7 1PY 0.01285 0.12920 -0.00093 -0.06919 -0.29041 8 1PZ -0.13687 -0.10529 0.06512 0.02117 -0.01539 9 3 C 1S -0.06000 -0.17228 -0.03687 0.09516 -0.05174 10 1PX 0.11153 0.02825 0.04084 0.15605 0.09062 11 1PY 0.05434 -0.10429 0.03096 -0.03119 0.36954 12 1PZ -0.03796 -0.09127 -0.09504 0.03965 -0.11446 13 4 C 1S 0.11768 0.05745 -0.00418 0.01436 -0.00170 14 1PX -0.07020 0.01861 0.15851 -0.04732 0.18775 15 1PY -0.16516 -0.08219 -0.19189 0.08757 -0.26199 16 1PZ -0.10105 -0.11998 -0.39666 -0.07343 0.18640 17 5 C 1S -0.09870 -0.04944 0.00162 -0.01481 -0.02999 18 1PX 0.00829 -0.06299 -0.15764 0.05638 -0.19288 19 1PY 0.03530 0.26062 -0.11301 -0.20557 -0.15287 20 1PZ -0.20602 -0.13468 -0.30146 -0.04504 0.08654 21 6 C 1S 0.06772 0.10164 0.02868 -0.04771 -0.00795 22 1PX 0.31632 -0.06734 -0.11089 0.23090 0.02431 23 1PY 0.03228 -0.06757 0.28579 0.05983 0.21884 24 1PZ -0.14863 -0.11108 0.15827 0.12562 -0.08946 25 7 H 1S 0.12063 -0.02565 -0.28217 -0.02700 0.11002 26 8 H 1S 0.10981 0.11380 -0.00068 -0.01317 -0.12290 27 9 H 1S 0.01821 -0.04936 -0.28976 -0.03044 0.09407 28 10 H 1S -0.14934 -0.23673 -0.09909 0.10323 0.06172 29 11 H 1S 0.25345 0.00089 -0.06821 0.14996 0.00617 30 12 H 1S -0.15628 -0.25800 0.14452 0.14740 -0.08225 31 13 H 1S -0.13042 -0.01793 0.17067 0.01516 -0.04621 32 14 H 1S 0.08475 0.01797 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0.00164 -0.04602 -0.03761 49 1PZ -0.09054 0.06692 0.02164 0.02951 -0.00525 50 20 C 1S -0.02736 0.05184 0.00481 -0.11798 0.11082 51 1PX 0.18987 -0.18330 -0.05672 0.21332 -0.18865 52 1PY -0.06549 0.07946 0.03494 -0.10929 0.03458 53 1PZ 0.00031 -0.01721 -0.00666 -0.06791 0.08179 54 21 C 1S -0.02066 0.04278 0.02230 -0.13009 0.07812 55 1PX 0.10192 0.07303 0.02947 -0.12938 -0.01790 56 1PY -0.08249 -0.13137 -0.04973 0.24550 -0.05689 57 1PZ 0.08834 0.07056 0.05223 -0.19699 -0.03147 58 22 H 1S -0.10987 0.06444 -0.08375 0.38179 0.08218 59 23 H 1S -0.06973 0.01441 -0.00341 -0.18216 0.03478 60 24 H 1S 0.11842 -0.05262 -0.04016 0.11714 -0.21079 61 25 H 1S -0.14854 0.12797 0.04427 -0.06518 0.03460 62 26 H 1S 0.14773 0.07516 0.03742 -0.13094 -0.06550 63 27 H 1S 0.26242 -0.00865 -0.03917 -0.13038 -0.00550 64 28 H 1S -0.10574 -0.16520 -0.07757 0.36099 -0.07124 65 29 H 1S 0.18295 -0.18151 -0.04963 0.28276 -0.24823 66 30 H 1S -0.14242 0.05147 0.04753 -0.01011 0.13093 56 57 58 59 60 V V V V V Eigenvalues -- 0.23203 0.23450 0.23703 0.23982 0.24053 1 1 C 1S -0.00779 -0.19092 0.05011 -0.05238 -0.07397 2 1PX 0.01971 0.00514 0.00914 -0.03325 -0.01163 3 1PY -0.04348 0.00370 0.00979 0.02238 -0.05873 4 1PZ -0.00930 0.05515 -0.01286 0.04495 -0.01608 5 2 C 1S -0.00520 0.26899 -0.06210 -0.10059 0.08178 6 1PX 0.01849 -0.05202 0.01963 0.07442 -0.02408 7 1PY 0.06840 -0.15323 0.01950 -0.09735 0.14295 8 1PZ -0.00431 0.00736 0.00675 0.05260 -0.03948 9 3 C 1S -0.00349 -0.22748 0.04480 -0.00048 0.06086 10 1PX 0.03664 -0.19645 0.03585 0.01479 0.00710 11 1PY 0.06156 -0.11519 0.02884 0.01761 -0.01578 12 1PZ -0.03774 0.01897 -0.01533 -0.02333 -0.00680 13 4 C 1S 0.24361 0.05787 0.05474 0.01812 0.05209 14 1PX -0.07873 0.02730 -0.02262 -0.00149 0.01685 15 1PY -0.04880 0.08078 -0.02952 0.01895 -0.04230 16 1PZ 0.19529 -0.04996 0.06159 0.04309 0.08072 17 5 C 1S -0.10961 0.01634 -0.03660 -0.10218 -0.13932 18 1PX 0.01752 0.05575 -0.00675 -0.04157 -0.04074 19 1PY 0.10004 -0.06865 0.03224 0.03662 0.05895 20 1PZ -0.11831 0.03734 -0.02587 0.05827 -0.04280 21 6 C 1S -0.00694 0.03204 -0.00179 -0.03483 0.15392 22 1PX -0.04949 -0.03607 -0.00120 0.02475 0.02554 23 1PY -0.02225 0.03826 -0.01544 -0.01586 -0.01289 24 1PZ 0.04910 -0.04307 0.01410 -0.09192 0.09326 25 7 H 1S -0.01246 0.16053 -0.04520 0.07482 0.04089 26 8 H 1S -0.04798 -0.11097 0.03988 0.18469 -0.18461 27 9 H 1S -0.33566 0.01078 -0.09527 -0.06075 -0.10510 28 10 H 1S 0.19732 -0.08289 0.05819 0.06570 0.15581 29 11 H 1S 0.04350 0.00631 0.00199 -0.00359 -0.11935 30 12 H 1S 0.03915 0.09800 -0.03509 -0.00219 0.10028 31 13 H 1S -0.04417 -0.00564 -0.00626 0.10103 -0.16379 32 14 H 1S -0.01443 -0.00724 0.01095 0.12538 0.07686 33 15 H 1S -0.07267 -0.01879 -0.01736 0.04448 -0.01706 34 16 C 1S 0.37762 0.06187 0.09679 0.17410 0.04396 35 1PX 0.01603 -0.10191 -0.08176 -0.00127 -0.02696 36 1PY -0.13269 0.17748 -0.08301 -0.11312 -0.02461 37 1PZ -0.16051 -0.02565 -0.00948 -0.07907 -0.01313 38 17 C 1S -0.06759 -0.26798 0.08149 0.08862 -0.00090 39 1PX 0.11219 0.25694 -0.07188 -0.05224 -0.04832 40 1PY 0.02323 -0.17455 0.05284 0.11232 0.02077 41 1PZ 0.04712 -0.04395 -0.00566 0.01003 -0.00101 42 18 C 1S 0.07662 0.28753 -0.10002 -0.01271 -0.13268 43 1PX 0.00905 0.17075 -0.02716 -0.15083 0.09796 44 1PY -0.07488 -0.20526 0.08262 0.13605 -0.01689 45 1PZ -0.03446 0.08196 0.02654 0.00669 -0.00282 46 19 C 1S 0.00297 -0.18220 -0.07665 -0.27821 0.34342 47 1PX -0.15149 -0.18235 0.07928 0.08547 0.00454 48 1PY 0.08281 0.01894 -0.09556 -0.23740 0.11542 49 1PZ -0.05646 0.02683 -0.01684 -0.01519 0.09046 50 20 C 1S 0.13088 -0.08544 0.10553 -0.32388 -0.33606 51 1PX 0.18391 0.05902 -0.14976 -0.04127 -0.05054 52 1PY -0.02285 0.01374 -0.04129 0.12669 -0.03180 53 1PZ 0.11396 -0.12018 0.02556 -0.19360 -0.21301 54 21 C 1S 0.06204 -0.15625 -0.48018 0.11682 -0.06705 55 1PX -0.12754 0.10986 0.29225 -0.01894 0.05702 56 1PY 0.02737 -0.01651 0.15919 0.00169 0.04797 57 1PZ 0.01497 0.10154 -0.02290 0.13120 0.04936 58 22 H 1S -0.34905 -0.10051 -0.12389 -0.15877 -0.05421 59 23 H 1S -0.04976 -0.03359 0.05261 -0.10640 0.17135 60 24 H 1S 0.12025 0.23826 0.02765 0.17315 -0.29712 61 25 H 1S -0.25925 0.07164 -0.00612 0.35255 0.35299 62 26 H 1S -0.12248 0.21782 0.50144 -0.04783 0.08523 63 27 H 1S -0.30676 0.12885 -0.08550 -0.17178 -0.02605 64 28 H 1S -0.00521 0.03242 0.40679 -0.12856 0.04057 65 29 H 1S 0.00552 0.13735 -0.19018 0.22314 0.26854 66 30 H 1S -0.14371 -0.01136 0.15495 0.35121 -0.28927 61 62 63 64 65 V V V V V Eigenvalues -- 0.24103 0.24167 0.24450 0.24584 0.25044 1 1 C 1S -0.23295 -0.28864 -0.27502 0.09592 -0.06953 2 1PX -0.10216 -0.10444 -0.08315 0.06124 0.01446 3 1PY -0.09988 -0.04479 -0.23120 -0.04190 -0.03702 4 1PZ 0.00336 0.13827 0.06608 0.09876 0.02679 5 2 C 1S 0.02773 -0.09655 0.07578 0.14234 0.04081 6 1PX 0.02829 0.16123 0.02999 -0.08407 0.04675 7 1PY 0.18017 -0.13083 0.32771 0.21799 0.07042 8 1PZ -0.05421 0.06914 -0.09681 -0.11653 -0.01335 9 3 C 1S 0.08828 0.02655 0.13081 0.03833 0.11618 10 1PX 0.07086 -0.06108 0.14712 0.04388 -0.08322 11 1PY 0.03432 0.02814 0.03836 -0.01996 -0.01581 12 1PZ 0.02602 -0.00463 0.01321 0.04314 -0.02878 13 4 C 1S -0.03059 -0.19210 -0.08546 0.10377 -0.01594 14 1PX 0.05717 0.09400 -0.06224 0.03599 0.03187 15 1PY -0.05600 0.10716 -0.03358 -0.14921 -0.02092 16 1PZ -0.04252 -0.11829 0.04872 -0.03355 0.01746 17 5 C 1S -0.27042 -0.13261 0.34231 -0.25386 -0.02214 18 1PX -0.12855 -0.08908 0.09931 -0.03997 0.00278 19 1PY 0.07659 0.02345 -0.08100 0.18315 0.02021 20 1PZ 0.03832 0.19599 -0.07102 0.13672 0.00012 21 6 C 1S 0.33606 -0.11086 -0.15828 -0.36903 -0.02995 22 1PX 0.11213 0.04487 -0.03102 -0.07696 -0.01895 23 1PY -0.00099 0.00558 0.09460 -0.10318 0.00032 24 1PZ 0.11872 -0.23510 -0.02840 -0.19903 -0.01673 25 7 H 1S 0.19133 0.30836 0.24805 -0.03101 0.05033 26 8 H 1S -0.16921 0.24121 -0.31709 -0.31874 -0.07913 27 9 H 1S 0.06986 0.23851 -0.00022 -0.05130 0.00324 28 10 H 1S 0.22859 0.01397 -0.24474 0.19484 0.02235 29 11 H 1S -0.30547 0.02114 0.12332 0.27185 0.03004 30 12 H 1S 0.23088 0.15666 0.30313 -0.07735 0.05147 31 13 H 1S -0.28421 0.25107 0.09810 0.36910 0.02327 32 14 H 1S 0.24882 0.25103 -0.31487 0.29248 0.01325 33 15 H 1S -0.04124 0.17621 0.05529 -0.18124 0.01179 34 16 C 1S -0.11274 0.13839 0.05027 -0.11056 -0.04551 35 1PX 0.00011 0.04782 0.00130 -0.02929 0.02859 36 1PY 0.03374 -0.08125 -0.06684 0.06775 -0.03511 37 1PZ 0.03318 -0.01275 -0.02018 0.02214 0.02992 38 17 C 1S 0.03506 -0.05723 0.08717 0.01666 -0.01829 39 1PX -0.01313 -0.01269 -0.03068 0.01352 -0.20229 40 1PY -0.02562 0.02174 0.04958 -0.03294 0.03807 41 1PZ -0.00428 -0.00652 0.01971 -0.00217 -0.07422 42 18 C 1S 0.08711 -0.02808 -0.00149 0.05207 -0.35504 43 1PX -0.09127 0.03248 -0.09959 -0.02800 0.32161 44 1PY 0.04333 -0.05081 0.07299 0.00918 0.02957 45 1PZ -0.02738 -0.02325 -0.04712 -0.02505 0.29842 46 19 C 1S -0.16378 0.18380 -0.02064 -0.01048 -0.18364 47 1PX 0.03570 -0.00759 0.05298 0.01826 -0.17708 48 1PY -0.07188 0.11325 -0.04123 -0.00530 -0.07724 49 1PZ -0.02454 0.01993 0.00332 0.01517 -0.13643 50 20 C 1S 0.13822 0.08200 -0.02102 0.00229 0.01563 51 1PX -0.00602 0.03344 -0.01875 -0.02001 0.06542 52 1PY 0.01795 -0.05730 0.01092 0.00090 0.02837 53 1PZ 0.08250 0.06116 -0.00821 -0.00783 0.02850 54 21 C 1S 0.03029 -0.06147 -0.00496 0.00016 0.05636 55 1PX -0.00582 -0.01749 0.00582 0.02112 -0.03955 56 1PY -0.03023 0.04097 0.01635 -0.01958 0.00780 57 1PZ -0.03072 -0.03383 0.00766 -0.00653 -0.00853 58 22 H 1S 0.09545 -0.07651 -0.04363 0.07037 0.04656 59 23 H 1S -0.15158 0.04135 -0.09703 -0.07289 0.60685 60 24 H 1S 0.11460 -0.14995 -0.01081 -0.00629 0.29841 61 25 H 1S -0.12502 -0.11925 0.02966 0.01641 -0.06016 62 26 H 1S -0.02714 0.01501 0.00985 0.01340 -0.07181 63 27 H 1S 0.09348 -0.18179 -0.07942 0.14223 -0.00691 64 28 H 1S -0.02406 0.08377 0.01079 -0.01367 -0.01998 65 29 H 1S -0.12759 -0.03992 0.00011 -0.01164 0.01691 66 30 H 1S 0.16982 -0.17981 0.06653 0.02081 0.04348 66 V Eigenvalues -- 0.25264 1 1 C 1S -0.17208 2 1PX -0.06893 3 1PY -0.06112 4 1PZ 0.02408 5 2 C 1S -0.29557 6 1PX 0.25423 7 1PY -0.02404 8 1PZ 0.07922 9 3 C 1S 0.12123 10 1PX 0.00878 11 1PY 0.31971 12 1PZ -0.09225 13 4 C 1S 0.36797 14 1PX -0.13853 15 1PY -0.12029 16 1PZ 0.01312 17 5 C 1S 0.03006 18 1PX 0.09845 19 1PY -0.00478 20 1PZ 0.01322 21 6 C 1S -0.03502 22 1PX -0.02390 23 1PY 0.05762 24 1PZ -0.04087 25 7 H 1S 0.13972 26 8 H 1S 0.31804 27 9 H 1S -0.26654 28 10 H 1S -0.04145 29 11 H 1S 0.03637 30 12 H 1S 0.12999 31 13 H 1S 0.04131 32 14 H 1S -0.03190 33 15 H 1S -0.33348 34 16 C 1S -0.19991 35 1PX -0.04340 36 1PY 0.08544 37 1PZ 0.04189 38 17 C 1S -0.06070 39 1PX -0.04410 40 1PY -0.15391 41 1PZ -0.01821 42 18 C 1S 0.05563 43 1PX 0.06788 44 1PY -0.04516 45 1PZ 0.00667 46 19 C 1S 0.02291 47 1PX -0.01352 48 1PY 0.02172 49 1PZ 0.02541 50 20 C 1S -0.02226 51 1PX -0.02298 52 1PY -0.00559 53 1PZ -0.02441 54 21 C 1S 0.00230 55 1PX 0.03253 56 1PY -0.02133 57 1PZ -0.01873 58 22 H 1S 0.12376 59 23 H 1S 0.00609 60 24 H 1S -0.02441 61 25 H 1S 0.04658 62 26 H 1S 0.01284 63 27 H 1S 0.22204 64 28 H 1S -0.01234 65 29 H 1S 0.00956 66 30 H 1S -0.03269 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08082 2 1PX 0.03421 1.01835 3 1PY 0.03159 0.00764 1.05954 4 1PZ -0.00835 -0.04516 0.04989 1.09321 5 2 C 1S 0.23336 -0.47355 -0.04970 -0.11129 1.11410 6 1PX 0.41514 -0.64971 -0.07276 -0.19197 -0.01634 7 1PY 0.00086 -0.03241 0.09086 0.01086 0.05706 8 1PZ 0.12255 -0.22283 0.00229 0.09271 -0.02298 9 3 C 1S -0.00379 0.01617 0.00984 0.00350 0.32822 10 1PX -0.00561 0.00355 0.00159 0.02059 0.28472 11 1PY -0.00261 0.02976 0.00174 -0.01249 0.41126 12 1PZ 0.00189 0.01572 -0.02945 -0.05411 -0.04392 13 4 C 1S -0.01793 0.01471 0.01219 -0.00185 -0.00403 14 1PX -0.00647 -0.00772 0.01185 -0.01026 -0.00093 15 1PY -0.01844 0.02309 0.00692 0.00444 -0.01359 16 1PZ 0.00711 -0.01165 -0.00138 0.00074 0.00262 17 5 C 1S -0.00460 -0.00075 0.00840 0.00780 -0.02165 18 1PX -0.00013 0.00002 0.01260 0.00943 0.00986 19 1PY -0.00471 -0.00977 0.01846 -0.00940 -0.01552 20 1PZ 0.01382 0.01111 0.00406 0.00790 -0.00466 21 6 C 1S 0.20017 0.11349 -0.34322 0.25003 0.00068 22 1PX -0.14310 0.01280 0.19522 -0.13816 0.00986 23 1PY 0.32253 0.17385 -0.38841 0.36158 0.00156 24 1PZ -0.26537 -0.13549 0.37486 -0.21070 -0.00421 25 7 H 1S 0.50167 0.45815 -0.01149 -0.70609 -0.00025 26 8 H 1S -0.01980 0.02626 0.00539 0.00161 0.56755 27 9 H 1S 0.00069 -0.00545 0.00304 0.00625 0.01444 28 10 H 1S 0.03585 0.01800 -0.04922 0.03322 0.00897 29 11 H 1S -0.00991 0.00332 0.00964 -0.00276 0.03628 30 12 H 1S 0.50751 0.12881 0.72424 0.40852 -0.00561 31 13 H 1S 0.00036 -0.00180 0.00182 -0.00997 -0.00131 32 14 H 1S -0.00915 -0.00627 0.00790 -0.01183 0.00063 33 15 H 1S 0.00687 -0.00173 -0.00553 -0.00208 0.02910 34 16 C 1S -0.00428 0.00945 0.00035 -0.00127 0.02071 35 1PX -0.00628 0.01330 -0.00011 -0.00155 0.02520 36 1PY -0.00521 0.01383 -0.00111 -0.00274 0.03016 37 1PZ -0.00072 0.00030 0.00111 0.00250 0.00142 38 17 C 1S 0.02754 -0.05076 -0.00677 -0.00958 -0.02060 39 1PX 0.03461 -0.06293 -0.00590 -0.01136 -0.01907 40 1PY 0.00127 0.00072 0.00226 0.00081 -0.00170 41 1PZ 0.01066 -0.01978 -0.00800 -0.01689 -0.00192 42 18 C 1S 0.00248 -0.00404 -0.00191 -0.00227 -0.01309 43 1PX 0.00327 -0.00098 -0.00848 -0.01298 -0.01967 44 1PY 0.00302 0.00246 -0.01058 -0.01897 -0.01155 45 1PZ -0.00232 0.00058 0.00578 0.01050 0.01129 46 19 C 1S 0.00041 -0.00121 0.00031 0.00094 -0.00474 47 1PX 0.00069 -0.00221 0.00012 0.00077 -0.00519 48 1PY 0.00023 -0.00084 -0.00025 -0.00041 -0.00300 49 1PZ 0.00027 -0.00033 -0.00173 -0.00338 -0.00254 50 20 C 1S 0.00046 -0.00027 -0.00093 -0.00160 -0.00217 51 1PX -0.00022 0.00078 -0.00046 -0.00087 0.00038 52 1PY -0.00017 0.00196 -0.00188 -0.00349 0.00055 53 1PZ -0.00086 0.00071 0.00153 0.00266 0.00268 54 21 C 1S 0.00083 -0.00118 -0.00021 -0.00036 -0.00161 55 1PX 0.00128 -0.00241 0.00035 0.00062 -0.00196 56 1PY -0.00001 0.00020 -0.00005 -0.00022 -0.00032 57 1PZ -0.00145 0.00283 -0.00039 -0.00083 0.00250 58 22 H 1S 0.00379 -0.00699 -0.00172 -0.00312 -0.00564 59 23 H 1S 0.00300 -0.00615 -0.00080 -0.00187 0.00262 60 24 H 1S 0.00047 -0.00154 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4.226656 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.250381 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.245550 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856988 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861435 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857220 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.869556 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.872792 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.862651 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.877468 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877292 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871800 Mulliken charges: 1 1 C -0.251918 2 C -0.185854 3 C 0.013133 4 C -0.269699 5 C -0.245436 6 C -0.248514 7 H 0.139302 8 H 0.145464 9 H 0.142162 10 H 0.121813 11 H 0.122319 12 H 0.132497 13 H 0.131912 14 H 0.133645 15 H 0.136386 16 C -0.260451 17 C -0.012768 18 C -0.214205 19 C -0.226656 20 C -0.250381 21 C -0.245550 22 H 0.143012 23 H 0.138565 24 H 0.142780 25 H 0.130444 26 H 0.127208 27 H 0.137349 28 H 0.122532 29 H 0.122708 30 H 0.128200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019882 2 C -0.040390 3 C 0.013133 4 C 0.008848 5 C 0.010023 6 C 0.005717 16 C 0.019909 17 C -0.012768 18 C -0.075640 19 C 0.044325 20 C 0.002771 21 C 0.004190 APT charges: 1 1 C -0.294418 2 C -0.134557 3 C 0.091050 4 C -0.301514 5 C -0.218146 6 C -0.229006 7 H 0.132268 8 H 0.113563 9 H 0.126153 10 H 0.112996 11 H 0.118594 12 H 0.132793 13 H 0.115819 14 H 0.121694 15 H 0.135990 16 C -0.198046 17 C -0.124931 18 C -0.230254 19 C -0.144859 20 C -0.239626 21 C -0.206487 22 H 0.141394 23 H 0.164710 24 H 0.117491 25 H 0.100401 26 H 0.112879 27 H 0.124198 28 H 0.117892 29 H 0.119522 30 H 0.122279 Sum of APT charges = -0.00016 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029357 2 C -0.020994 3 C 0.091050 4 C -0.039371 5 C 0.016545 6 C 0.005407 16 C 0.067547 17 C -0.124931 18 C -0.065544 19 C 0.094911 20 C -0.019703 21 C 0.024284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2686 Y= -0.8819 Z= 1.0071 Tot= 1.3653 N-N= 4.126283351840D+02 E-N=-7.414437899654D+02 KE=-4.348022634802D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096154 -1.161049 2 O -1.066397 -1.131193 3 O -0.967240 -1.029304 4 O -0.958292 -1.017480 5 O -0.934479 -0.999429 6 O -0.901197 -0.959042 7 O -0.804244 -0.855991 8 O -0.781627 -0.832249 9 O -0.757351 -0.813070 10 O -0.733180 -0.789822 11 O -0.666411 -0.721137 12 O -0.631478 -0.680323 13 O -0.594564 -0.633734 14 O -0.577343 -0.625384 15 O -0.553470 -0.581460 16 O -0.547986 -0.594907 17 O -0.537661 -0.578955 18 O -0.527497 -0.573787 19 O -0.507915 -0.545693 20 O -0.496993 -0.516913 21 O -0.478329 -0.519592 22 O -0.477035 -0.523026 23 O -0.468458 -0.483539 24 O -0.462799 -0.501555 25 O -0.444926 -0.508189 26 O -0.435710 -0.472534 27 O -0.426418 -0.455465 28 O -0.415882 -0.483203 29 O -0.409725 -0.470497 30 O -0.405891 -0.444988 31 O -0.396012 -0.448698 32 O -0.353947 -0.425303 33 O -0.282744 -0.362601 34 V 0.007775 -0.330591 35 V 0.075882 -0.290170 36 V 0.142056 -0.228866 37 V 0.145398 -0.234367 38 V 0.149552 -0.223003 39 V 0.154243 -0.214510 40 V 0.155809 -0.213738 41 V 0.168296 -0.224354 42 V 0.172422 -0.228182 43 V 0.178340 -0.231452 44 V 0.182523 -0.236998 45 V 0.188668 -0.217085 46 V 0.197584 -0.234366 47 V 0.203977 -0.261540 48 V 0.206796 -0.270214 49 V 0.211895 -0.254220 50 V 0.214224 -0.263623 51 V 0.218397 -0.254315 52 V 0.223755 -0.251254 53 V 0.225627 -0.249318 54 V 0.227567 -0.250525 55 V 0.230531 -0.236060 56 V 0.232029 -0.269904 57 V 0.234504 -0.235708 58 V 0.237030 -0.266591 59 V 0.239821 -0.259700 60 V 0.240527 -0.275964 61 V 0.241034 -0.271941 62 V 0.241666 -0.261785 63 V 0.244500 -0.253487 64 V 0.245838 -0.259987 65 V 0.250443 -0.250488 66 V 0.252644 -0.245907 Total kinetic energy from orbitals=-4.348022634802D+01 Exact polarizability: 133.535 -2.100 95.205 -3.534 -0.320 64.410 Approx polarizability: 76.000 0.132 72.976 0.415 -0.988 46.201 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 --- -2.8861 -1.7313 -1.3419 0.0978 0.2171 0.4352 Low frequencies --- 37.7948 58.1928 93.0835 Diagonal vibrational polarizability: 10.9687707 10.2930277 10.0400973 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 -- 37.7948 58.1928 93.0835 Red. masses -- 2.9998 2.8475 2.5483 Frc consts -- 0.0025 0.0057 0.0130 IR Inten -- 0.1270 0.2032 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.16 0.06 0.00 -0.05 -0.01 -0.01 0.07 2 6 -0.05 0.02 0.14 0.03 0.01 0.04 0.00 0.03 0.04 3 6 0.00 -0.03 0.02 0.02 0.02 0.10 -0.04 0.05 0.03 4 6 0.07 -0.07 -0.12 0.03 0.05 0.15 -0.10 0.07 0.12 5 6 0.07 0.00 -0.17 0.03 -0.02 -0.07 -0.10 -0.04 -0.04 6 6 0.02 -0.05 -0.01 0.15 -0.04 -0.14 0.03 -0.09 -0.05 7 1 -0.05 0.22 0.16 -0.01 0.05 -0.09 0.00 0.10 0.08 8 1 -0.09 0.04 0.23 0.03 0.00 0.03 0.04 0.03 0.00 9 1 0.11 -0.19 -0.12 0.17 0.17 0.21 0.00 0.22 0.17 10 1 0.13 -0.07 -0.29 0.09 -0.03 -0.13 -0.08 -0.08 -0.11 11 1 0.03 0.00 -0.04 0.15 -0.08 -0.31 0.03 -0.15 -0.17 12 1 -0.12 -0.01 0.30 0.08 -0.03 -0.01 -0.03 -0.06 0.18 13 1 0.04 -0.20 0.03 0.31 -0.05 -0.08 0.16 -0.13 0.00 14 1 0.05 0.15 -0.20 -0.13 -0.02 -0.13 -0.22 -0.02 -0.09 15 1 0.09 -0.03 -0.19 -0.10 0.01 0.29 -0.23 0.03 0.27 16 6 -0.01 -0.06 0.10 0.05 0.00 0.02 0.04 0.01 -0.05 17 6 0.01 -0.06 0.02 0.03 0.01 0.08 -0.01 0.04 -0.05 18 6 0.00 -0.05 -0.08 0.01 0.00 0.03 -0.05 0.01 -0.07 19 6 -0.03 0.07 -0.12 -0.10 -0.01 0.01 -0.06 0.02 -0.07 20 6 -0.03 0.12 -0.02 -0.19 -0.01 -0.05 0.12 -0.01 0.00 21 6 -0.02 0.04 0.08 -0.09 0.00 -0.09 0.16 -0.07 0.06 22 1 0.00 -0.12 0.10 0.15 -0.04 -0.04 -0.05 0.04 0.00 23 1 0.02 -0.11 -0.10 0.04 -0.03 -0.02 -0.05 -0.01 -0.08 24 1 -0.04 0.12 -0.13 -0.13 -0.04 0.09 -0.09 0.14 -0.11 25 1 -0.03 0.17 0.01 -0.27 -0.02 0.04 0.21 0.09 -0.06 26 1 -0.02 0.01 0.05 -0.05 0.02 -0.20 0.10 -0.21 0.18 27 1 -0.02 -0.06 0.18 0.06 0.01 0.11 0.08 0.02 -0.15 28 1 -0.03 0.09 0.15 -0.18 0.00 -0.09 0.35 -0.06 0.09 29 1 -0.03 0.16 -0.03 -0.25 0.00 -0.15 0.16 -0.08 0.07 30 1 -0.04 0.07 -0.20 -0.09 0.01 -0.05 -0.15 -0.08 -0.08 4 5 6 A A A Frequencies -- 127.2118 155.5277 208.1805 Red. masses -- 2.1285 1.7243 2.5378 Frc consts -- 0.0203 0.0246 0.0648 IR Inten -- 0.8242 1.0264 1.2148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.07 0.04 -0.04 -0.05 -0.06 0.00 -0.08 2 6 -0.05 -0.03 -0.02 0.01 0.02 0.06 -0.13 0.01 0.20 3 6 -0.02 -0.04 0.01 0.01 0.02 0.03 -0.05 -0.05 0.11 4 6 -0.01 0.01 0.11 0.02 -0.01 -0.04 0.02 -0.06 0.02 5 6 -0.01 0.03 -0.03 0.01 -0.02 0.03 0.02 0.00 0.08 6 6 0.01 0.02 -0.03 0.01 -0.01 0.00 0.06 0.05 -0.09 7 1 -0.03 0.22 0.10 -0.03 -0.16 -0.10 -0.26 -0.11 -0.22 8 1 -0.05 -0.07 -0.11 -0.01 0.06 0.14 -0.23 0.05 0.37 9 1 0.08 0.14 0.15 -0.02 -0.09 -0.06 -0.02 -0.17 0.00 10 1 0.06 0.02 -0.09 -0.02 0.00 0.07 0.01 0.08 0.21 11 1 0.02 0.04 -0.12 0.01 -0.01 0.04 0.07 0.07 -0.23 12 1 -0.21 0.03 0.18 0.16 -0.01 -0.15 0.10 0.03 -0.21 13 1 0.10 -0.03 0.01 -0.02 0.03 -0.01 0.19 0.11 -0.05 14 1 -0.10 0.07 -0.07 0.06 -0.06 0.05 0.06 -0.15 0.12 15 1 -0.06 -0.05 0.25 0.05 0.03 -0.12 0.09 -0.04 -0.06 16 6 -0.04 -0.03 -0.01 0.02 0.00 0.03 -0.06 0.03 -0.10 17 6 -0.01 -0.06 -0.03 0.00 0.02 0.04 -0.01 -0.03 0.00 18 6 0.04 -0.01 -0.01 -0.03 0.00 -0.01 0.06 0.04 -0.04 19 6 0.12 -0.03 0.01 -0.15 0.02 -0.03 0.07 0.01 -0.03 20 6 0.13 -0.04 0.00 0.11 -0.04 0.02 0.03 0.01 -0.04 21 6 -0.10 0.08 -0.07 -0.06 0.05 -0.04 0.04 -0.01 -0.01 22 1 0.01 -0.09 -0.03 0.08 -0.06 0.00 -0.14 0.18 -0.07 23 1 0.04 0.06 0.00 0.00 -0.05 -0.06 0.12 0.14 -0.07 24 1 0.15 -0.05 -0.02 -0.26 0.24 -0.02 0.08 -0.03 -0.02 25 1 0.23 -0.16 -0.16 0.33 -0.06 -0.24 0.01 0.02 -0.01 26 1 -0.04 0.35 -0.14 -0.01 0.25 -0.10 -0.01 -0.09 0.08 27 1 -0.06 -0.04 0.09 0.03 0.01 0.11 -0.13 -0.03 -0.24 28 1 -0.36 0.04 -0.14 -0.25 0.02 -0.09 0.16 -0.01 0.00 29 1 0.25 -0.03 0.17 0.27 -0.15 0.29 0.02 0.04 -0.06 30 1 0.13 -0.02 0.06 -0.32 -0.15 -0.11 0.10 0.03 -0.01 7 8 9 A A A Frequencies -- 234.7691 254.4801 334.0012 Red. masses -- 2.2766 1.7767 2.9957 Frc consts -- 0.0739 0.0678 0.1969 IR Inten -- 0.4458 0.7048 3.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.01 0.04 0.07 0.12 -0.06 0.02 2 6 0.03 -0.12 -0.11 0.02 0.02 -0.03 0.07 0.04 0.08 3 6 0.02 -0.10 0.00 0.01 0.02 -0.08 0.01 0.05 -0.09 4 6 0.07 -0.07 0.04 -0.01 0.02 -0.08 0.05 0.11 0.01 5 6 0.08 0.01 0.01 -0.02 -0.04 0.14 0.06 0.06 -0.01 6 6 0.04 0.03 0.01 0.12 -0.02 -0.07 0.11 -0.01 0.09 7 1 0.08 0.19 0.11 0.04 0.27 0.11 0.04 -0.23 -0.03 8 1 0.02 -0.18 -0.25 0.04 0.02 -0.04 0.12 0.11 0.19 9 1 0.09 -0.06 0.05 -0.16 -0.04 -0.14 0.10 0.27 0.05 10 1 0.13 0.02 -0.02 -0.18 0.06 0.37 0.04 -0.02 -0.11 11 1 0.04 0.08 -0.02 0.14 -0.07 -0.36 0.11 -0.02 0.12 12 1 -0.22 0.02 0.13 -0.14 -0.02 0.25 0.25 -0.02 -0.11 13 1 0.05 0.00 0.02 0.40 0.00 0.02 0.09 0.00 0.08 14 1 0.06 0.05 -0.01 0.10 -0.30 0.23 0.04 0.14 -0.04 15 1 0.10 -0.09 0.06 0.07 0.04 -0.19 0.02 0.04 0.16 16 6 -0.11 0.09 -0.08 -0.01 0.00 0.02 -0.20 0.04 -0.05 17 6 0.01 0.00 0.04 -0.01 0.01 -0.03 -0.03 -0.05 -0.08 18 6 0.06 0.04 0.04 -0.05 -0.02 0.01 -0.10 -0.10 -0.04 19 6 -0.14 0.04 0.00 -0.01 -0.01 0.01 0.02 -0.06 -0.04 20 6 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.02 21 6 0.00 0.00 0.03 -0.02 0.01 0.01 -0.11 -0.01 0.05 22 1 -0.21 0.32 -0.05 -0.01 -0.04 0.02 -0.31 0.21 0.00 23 1 0.12 0.06 -0.04 -0.09 -0.07 0.04 -0.16 -0.16 0.02 24 1 -0.26 0.20 0.08 0.01 -0.02 -0.02 0.10 -0.12 -0.12 25 1 0.08 0.05 -0.06 -0.01 -0.01 0.01 0.01 -0.05 -0.02 26 1 -0.06 -0.10 0.15 -0.02 0.02 0.00 -0.15 -0.04 0.17 27 1 -0.22 0.01 -0.29 0.00 0.01 0.05 -0.31 -0.04 -0.19 28 1 0.16 -0.01 0.02 -0.05 0.00 0.01 -0.02 -0.02 0.04 29 1 0.04 -0.06 0.10 -0.01 0.00 0.02 0.04 0.04 0.08 30 1 -0.27 -0.08 -0.13 0.00 0.00 0.02 0.09 0.00 0.02 10 11 12 A A A Frequencies -- 415.0993 428.2045 456.3812 Red. masses -- 3.3900 2.7957 2.9500 Frc consts -- 0.3442 0.3020 0.3620 IR Inten -- 0.9609 11.1755 9.1658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.01 0.06 -0.03 0.01 -0.07 -0.10 0.02 2 6 0.07 0.10 -0.03 0.06 -0.11 -0.06 -0.07 -0.02 -0.01 3 6 0.06 0.10 0.08 -0.11 0.04 0.21 -0.07 -0.02 -0.11 4 6 -0.08 0.02 -0.03 -0.02 -0.03 -0.02 0.07 0.07 -0.02 5 6 -0.11 0.00 -0.01 0.00 0.10 -0.01 0.09 -0.01 0.01 6 6 -0.07 0.00 -0.05 0.10 0.03 0.05 0.06 -0.03 0.06 7 1 0.11 0.15 0.03 0.11 0.00 0.04 -0.10 -0.17 0.00 8 1 0.07 0.07 -0.09 0.16 -0.17 -0.29 -0.03 0.03 0.05 9 1 -0.16 -0.14 -0.08 -0.06 -0.45 -0.09 0.13 0.25 0.03 10 1 -0.12 0.02 0.03 0.04 0.03 -0.12 0.02 -0.04 0.01 11 1 -0.07 -0.09 -0.01 0.11 -0.02 -0.03 0.06 0.06 0.00 12 1 0.07 0.04 0.08 -0.06 0.00 -0.01 -0.04 -0.07 -0.05 13 1 -0.10 0.02 -0.06 0.18 0.04 0.07 0.11 -0.06 0.08 14 1 -0.10 -0.06 0.00 -0.04 0.21 -0.05 0.13 0.00 0.03 15 1 -0.09 0.13 -0.20 0.14 0.11 -0.36 0.05 -0.03 0.15 16 6 -0.09 0.02 0.09 0.00 0.00 0.02 0.01 0.00 0.11 17 6 0.08 -0.08 0.08 -0.10 0.07 0.06 -0.09 0.07 -0.07 18 6 0.21 0.04 -0.09 -0.13 0.06 -0.09 0.09 0.23 -0.10 19 6 0.03 -0.13 -0.07 0.05 -0.02 -0.04 -0.02 -0.07 0.00 20 6 -0.02 -0.08 0.00 0.02 -0.03 -0.04 -0.03 -0.06 0.00 21 6 -0.10 -0.07 0.08 -0.02 -0.04 -0.01 -0.02 -0.05 0.06 22 1 -0.13 0.22 0.08 0.03 -0.03 0.00 0.04 -0.24 0.12 23 1 0.40 0.22 -0.27 -0.09 0.12 -0.10 0.25 0.52 -0.21 24 1 -0.06 -0.09 0.05 0.18 -0.17 -0.15 -0.08 -0.07 0.09 25 1 0.00 -0.09 -0.02 0.04 -0.04 -0.06 -0.04 -0.05 0.03 26 1 -0.12 -0.11 0.13 -0.02 -0.05 0.00 -0.02 -0.08 0.04 27 1 -0.22 -0.07 -0.03 0.06 0.04 0.02 0.17 0.10 0.26 28 1 -0.05 -0.08 0.07 -0.01 -0.04 0.00 -0.02 -0.06 0.05 29 1 0.04 0.01 0.06 0.04 0.00 -0.02 -0.02 -0.03 0.01 30 1 -0.03 -0.16 -0.17 0.16 0.06 0.15 -0.07 -0.12 0.02 13 14 15 A A A Frequencies -- 488.6829 515.8867 550.5293 Red. masses -- 3.2239 3.7900 2.4984 Frc consts -- 0.4536 0.5943 0.4461 IR Inten -- 0.8900 0.2821 10.1256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 -0.01 -0.07 0.02 -0.07 -0.09 0.02 2 6 -0.07 0.12 -0.10 -0.02 0.04 -0.04 -0.06 0.05 -0.07 3 6 -0.01 0.11 0.12 -0.04 0.06 -0.04 -0.05 0.08 0.08 4 6 0.15 0.10 0.01 -0.02 0.10 -0.05 0.01 0.08 -0.02 5 6 0.16 -0.18 0.01 -0.04 0.06 0.00 0.00 0.03 0.00 6 6 -0.08 -0.09 -0.03 0.06 -0.02 0.06 0.05 -0.03 0.05 7 1 -0.03 0.05 0.05 -0.02 -0.17 0.01 -0.08 -0.21 0.00 8 1 -0.01 0.07 -0.23 0.06 0.06 -0.06 0.05 0.01 -0.26 9 1 0.25 0.08 0.06 -0.06 0.07 -0.07 -0.03 -0.12 -0.06 10 1 0.02 -0.10 0.20 -0.10 -0.02 -0.08 -0.04 -0.05 -0.09 11 1 -0.09 0.11 0.14 0.07 -0.05 -0.08 0.06 0.00 -0.10 12 1 -0.10 -0.10 0.14 0.04 -0.04 -0.05 0.00 -0.06 -0.06 13 1 -0.27 -0.15 -0.08 0.20 -0.02 0.10 0.19 -0.06 0.10 14 1 0.27 -0.38 0.11 -0.03 0.13 -0.02 -0.01 0.10 -0.02 15 1 0.01 0.16 0.01 0.01 0.10 -0.09 0.06 0.17 -0.21 16 6 -0.02 0.03 -0.01 -0.05 -0.17 -0.02 0.01 -0.07 -0.09 17 6 -0.02 0.01 0.12 -0.08 -0.13 0.12 0.01 -0.09 -0.04 18 6 -0.08 -0.02 -0.03 0.12 0.02 0.15 0.07 -0.06 0.01 19 6 0.04 0.01 -0.03 0.04 0.20 0.06 -0.03 -0.06 0.02 20 6 0.02 0.00 -0.05 0.04 0.04 -0.19 -0.01 0.03 0.14 21 6 -0.03 -0.03 -0.02 -0.04 -0.12 -0.05 0.10 0.11 -0.01 22 1 -0.01 0.17 -0.04 0.02 -0.14 -0.06 -0.09 0.01 -0.04 23 1 -0.09 -0.09 -0.02 0.09 0.04 0.18 0.17 0.09 -0.07 24 1 0.14 -0.09 -0.12 -0.09 0.25 0.23 -0.12 0.11 0.04 25 1 0.07 -0.03 -0.11 0.19 0.00 -0.36 -0.19 0.08 0.35 26 1 -0.05 -0.07 0.02 -0.09 -0.31 0.04 0.15 0.35 -0.10 27 1 -0.06 0.00 -0.11 -0.05 -0.17 -0.02 -0.08 -0.12 -0.15 28 1 0.02 -0.02 0.00 0.12 -0.01 0.13 -0.11 0.07 -0.09 29 1 0.07 0.01 0.01 0.13 -0.04 -0.05 -0.16 0.04 -0.07 30 1 0.13 0.08 0.08 -0.03 0.14 -0.07 -0.13 -0.13 -0.15 16 17 18 A A A Frequencies -- 626.3877 654.6110 771.9658 Red. masses -- 2.2700 2.6595 1.4317 Frc consts -- 0.5248 0.6715 0.5027 IR Inten -- 11.0408 14.7521 27.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.08 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 2 6 0.08 -0.07 0.06 0.01 -0.02 -0.01 0.00 0.00 0.01 3 6 -0.08 0.02 0.04 0.02 -0.04 -0.12 0.00 0.00 0.01 4 6 0.02 0.04 -0.01 -0.02 0.00 -0.05 0.00 -0.01 0.02 5 6 0.04 -0.04 -0.02 -0.03 0.03 0.00 0.01 -0.01 0.00 6 6 -0.02 0.01 -0.07 0.01 0.01 0.02 0.00 0.00 -0.01 7 1 0.18 0.31 0.04 0.06 0.04 0.04 -0.03 -0.02 -0.02 8 1 0.09 -0.03 0.12 -0.08 0.08 0.28 0.03 -0.03 -0.09 9 1 0.11 0.07 0.03 -0.01 0.28 0.00 -0.01 -0.06 0.00 10 1 -0.06 0.07 0.20 -0.07 0.02 0.01 0.03 0.00 0.00 11 1 -0.05 0.00 0.30 0.01 -0.03 -0.02 0.00 0.02 0.01 12 1 -0.01 0.02 0.15 -0.05 0.00 0.03 0.03 0.01 -0.02 13 1 -0.36 0.03 -0.16 0.06 0.03 0.03 -0.02 -0.01 -0.01 14 1 0.13 -0.26 0.07 0.01 0.03 0.01 -0.01 -0.01 -0.01 15 1 -0.03 0.02 0.06 -0.05 -0.12 0.19 0.01 0.02 -0.03 16 6 -0.05 -0.14 -0.07 0.04 -0.05 -0.01 -0.03 0.03 0.06 17 6 -0.12 -0.05 -0.06 -0.08 -0.02 0.30 0.00 0.04 -0.05 18 6 0.00 0.04 0.01 -0.04 0.06 -0.08 0.00 0.02 0.01 19 6 -0.02 0.02 0.04 0.01 -0.02 -0.05 0.06 0.05 -0.01 20 6 0.01 0.02 0.03 0.03 -0.01 0.04 0.08 -0.06 -0.05 21 6 0.04 0.01 -0.01 0.07 0.00 -0.02 0.00 -0.09 0.03 22 1 -0.11 -0.27 -0.01 0.00 0.33 -0.05 -0.13 0.12 0.10 23 1 0.10 0.31 -0.05 0.02 -0.01 -0.15 -0.19 -0.17 0.19 24 1 -0.07 0.11 0.06 0.09 -0.05 -0.16 -0.13 0.34 0.04 25 1 -0.08 0.05 0.13 -0.10 0.06 0.20 -0.22 0.01 0.27 26 1 0.05 0.13 -0.02 0.15 0.30 -0.17 0.05 0.21 -0.08 27 1 0.01 -0.09 -0.01 -0.11 -0.15 -0.33 -0.01 0.03 -0.11 28 1 -0.05 0.03 0.01 -0.23 -0.03 -0.09 -0.37 -0.13 -0.06 29 1 -0.08 0.00 -0.08 -0.09 0.00 -0.13 -0.17 0.12 -0.44 30 1 -0.08 -0.03 -0.01 0.04 -0.01 0.05 -0.22 -0.20 -0.10 19 20 21 A A A Frequencies -- 795.1910 807.2981 819.6543 Red. masses -- 1.3043 1.6703 1.7086 Frc consts -- 0.4859 0.6414 0.6763 IR Inten -- 17.2027 19.6300 22.6136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.09 0.02 0.06 0.01 0.02 0.07 0.02 2 6 -0.02 0.02 -0.05 0.00 0.08 -0.01 0.01 0.07 -0.02 3 6 0.01 0.01 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 4 6 0.00 0.02 0.05 0.02 -0.06 0.08 0.02 -0.06 0.04 5 6 0.01 0.00 0.07 0.03 -0.07 0.06 0.02 -0.06 0.04 6 6 0.03 -0.03 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 7 1 0.15 0.35 0.06 -0.02 -0.06 -0.03 0.00 -0.12 -0.01 8 1 -0.16 0.21 0.49 0.02 0.03 -0.12 0.01 0.03 -0.09 9 1 -0.17 -0.13 -0.05 -0.13 -0.20 -0.02 -0.05 -0.09 0.00 10 1 0.14 -0.12 -0.20 0.26 -0.14 -0.20 0.20 -0.11 -0.15 11 1 0.02 0.00 0.16 -0.01 -0.01 -0.11 -0.02 -0.03 -0.18 12 1 -0.29 -0.17 0.28 0.18 0.05 -0.05 0.20 0.09 -0.11 13 1 -0.12 0.10 -0.07 0.06 -0.01 0.01 0.13 -0.01 0.05 14 1 -0.17 0.23 -0.07 -0.16 0.16 -0.08 -0.09 0.12 -0.05 15 1 0.16 0.07 -0.15 0.11 0.01 -0.10 0.03 -0.03 -0.03 16 6 -0.01 0.01 0.00 0.00 -0.07 0.01 -0.08 -0.02 -0.07 17 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.00 0.07 18 6 0.00 0.00 0.00 -0.04 0.03 0.01 -0.03 0.04 -0.04 19 6 0.01 -0.01 0.00 -0.06 0.05 0.01 0.03 -0.04 0.01 20 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.06 0.00 0.03 21 6 -0.01 0.00 0.00 0.03 -0.05 0.04 -0.02 0.05 -0.05 22 1 0.02 -0.03 -0.01 -0.22 0.07 0.11 0.16 -0.36 -0.14 23 1 -0.02 -0.02 0.02 0.12 0.29 -0.12 -0.07 0.01 0.01 24 1 -0.03 0.05 0.02 0.09 -0.19 -0.02 -0.05 0.19 -0.06 25 1 -0.02 -0.02 0.03 0.09 0.10 -0.11 -0.15 -0.06 0.21 26 1 -0.02 -0.03 0.03 0.11 0.19 -0.14 -0.13 -0.14 0.21 27 1 0.00 0.02 0.04 -0.03 -0.10 -0.25 0.04 0.07 0.33 28 1 0.03 0.00 0.00 -0.29 -0.04 0.03 0.30 0.05 -0.01 29 1 -0.01 0.02 -0.03 0.02 -0.09 0.08 -0.07 0.08 -0.17 30 1 -0.03 -0.04 -0.03 0.14 0.22 0.17 -0.16 -0.20 0.00 22 23 24 A A A Frequencies -- 868.1149 890.5265 902.3066 Red. masses -- 1.5368 2.7121 1.6644 Frc consts -- 0.6824 1.2672 0.7984 IR Inten -- 29.6271 18.1878 46.7268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.03 0.00 2 6 0.04 -0.01 -0.09 -0.02 0.01 0.02 -0.03 0.02 0.03 3 6 0.00 0.03 0.09 0.01 -0.01 -0.02 0.03 -0.02 -0.03 4 6 0.02 -0.05 -0.06 -0.01 0.01 0.00 -0.02 -0.01 0.00 5 6 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 6 6 -0.08 0.02 0.06 0.04 0.00 -0.01 0.06 0.00 -0.02 7 1 0.19 -0.05 0.10 -0.06 0.03 -0.03 -0.08 0.05 -0.04 8 1 -0.15 0.17 0.47 0.04 -0.05 -0.15 0.06 -0.06 -0.21 9 1 0.23 0.17 0.06 -0.06 0.01 -0.02 -0.07 0.02 -0.02 10 1 -0.03 -0.01 0.01 -0.03 0.03 0.03 -0.04 0.04 0.03 11 1 -0.04 -0.08 -0.35 0.02 0.02 0.14 0.03 0.03 0.20 12 1 -0.09 0.05 -0.05 0.00 -0.04 0.04 -0.02 -0.06 0.06 13 1 0.32 0.04 0.16 -0.11 -0.01 -0.05 -0.14 0.01 -0.07 14 1 0.16 0.06 0.05 -0.03 -0.03 0.00 -0.04 -0.03 0.00 15 1 -0.18 -0.10 0.19 0.03 -0.01 0.00 0.01 -0.03 0.01 16 6 -0.02 0.01 0.00 -0.05 0.03 0.15 0.02 0.05 -0.04 17 6 0.02 0.00 -0.05 0.03 -0.03 0.01 0.03 -0.01 0.02 18 6 -0.05 -0.05 0.04 -0.08 -0.07 0.05 -0.07 -0.09 0.06 19 6 0.00 0.02 0.01 -0.07 -0.11 0.07 0.02 0.08 -0.03 20 6 0.02 0.00 -0.02 0.10 0.01 -0.21 0.04 0.00 0.07 21 6 -0.01 -0.02 0.01 0.10 0.14 -0.06 -0.07 -0.09 0.00 22 1 -0.04 -0.03 0.03 -0.09 0.17 0.12 0.20 -0.03 -0.13 23 1 0.19 0.27 -0.15 0.24 0.33 -0.21 0.42 0.45 -0.38 24 1 0.01 0.05 -0.03 0.00 -0.11 0.00 0.09 0.17 -0.23 25 1 -0.03 0.01 0.03 -0.08 -0.02 0.00 -0.06 0.02 0.15 26 1 0.00 0.03 0.00 0.02 -0.03 0.04 -0.07 -0.03 0.05 27 1 0.02 0.03 0.02 -0.24 -0.09 0.11 0.11 0.12 0.11 28 1 -0.07 -0.02 0.01 0.17 0.24 0.16 -0.04 -0.14 -0.11 29 1 -0.03 0.03 -0.10 -0.10 -0.10 -0.40 -0.03 0.12 -0.08 30 1 -0.01 0.01 0.04 -0.07 -0.13 0.29 0.00 0.05 0.02 25 26 27 A A A Frequencies -- 928.7111 933.5718 939.8803 Red. masses -- 1.6115 1.8421 2.1102 Frc consts -- 0.8189 0.9459 1.0983 IR Inten -- 14.8559 2.0537 11.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.03 0.00 0.08 -0.01 0.03 0.07 2 6 0.01 -0.03 0.02 0.07 -0.10 -0.03 -0.03 0.08 -0.14 3 6 -0.03 0.00 -0.02 0.01 -0.03 -0.05 0.03 0.02 0.02 4 6 0.01 0.01 0.00 0.04 0.13 0.11 -0.09 -0.12 0.05 5 6 0.01 -0.03 0.03 0.00 0.04 -0.06 0.02 0.02 -0.08 6 6 -0.03 0.00 -0.01 -0.09 -0.01 -0.06 0.16 0.01 0.02 7 1 -0.01 0.00 -0.01 -0.01 -0.28 0.05 -0.01 -0.23 0.04 8 1 0.03 -0.04 -0.04 -0.07 0.06 0.42 -0.18 0.22 0.33 9 1 -0.03 0.04 -0.02 -0.16 -0.27 -0.04 -0.03 -0.18 0.05 10 1 0.07 -0.08 -0.09 0.00 0.17 0.15 -0.03 0.20 0.23 11 1 -0.02 0.00 -0.08 -0.07 0.06 -0.19 0.12 0.18 0.39 12 1 0.03 0.04 -0.04 0.09 0.08 -0.15 0.07 0.09 -0.13 13 1 0.03 0.02 0.01 0.01 -0.26 0.02 -0.19 -0.24 -0.04 14 1 -0.03 0.07 -0.02 -0.10 -0.26 -0.03 -0.02 -0.32 0.01 15 1 0.06 0.00 -0.01 0.31 0.24 -0.32 -0.14 -0.11 0.08 16 6 0.13 -0.03 0.02 0.00 0.02 0.00 0.02 -0.04 -0.01 17 6 -0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 18 6 -0.07 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.02 -0.02 19 6 0.09 -0.05 0.04 -0.01 0.01 -0.01 0.02 -0.02 0.02 20 6 -0.03 0.06 0.01 0.01 0.00 0.01 -0.01 0.02 0.00 21 6 -0.08 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 22 1 0.03 0.38 0.00 0.04 0.02 -0.02 -0.04 0.01 0.02 23 1 0.00 0.29 0.00 0.08 0.07 -0.08 -0.06 0.05 0.05 24 1 -0.13 0.33 0.07 0.02 0.01 -0.05 -0.04 0.07 0.04 25 1 -0.01 -0.21 -0.12 -0.01 0.01 0.03 0.00 -0.05 -0.04 26 1 -0.03 -0.26 -0.12 -0.01 0.00 0.01 -0.01 -0.04 -0.03 27 1 -0.08 -0.16 -0.29 0.00 0.02 0.03 -0.01 -0.05 -0.08 28 1 0.08 0.13 0.16 0.01 -0.02 -0.02 -0.01 0.04 0.07 29 1 0.10 0.22 0.14 -0.02 0.00 -0.04 0.03 0.05 0.05 30 1 -0.20 -0.27 -0.19 0.01 0.01 0.03 -0.05 -0.07 -0.02 28 29 30 A A A Frequencies -- 971.4028 1012.1520 1019.0521 Red. masses -- 2.2427 2.6151 1.6444 Frc consts -- 1.2469 1.5784 1.0061 IR Inten -- 17.8069 1.3587 1.9884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 2 6 0.00 -0.10 -0.03 0.00 0.02 -0.01 -0.01 0.02 0.00 3 6 -0.06 -0.02 0.02 -0.04 0.03 0.00 -0.01 0.00 -0.02 4 6 -0.04 0.10 -0.05 -0.01 -0.04 0.01 0.01 -0.02 0.01 5 6 0.02 -0.16 0.04 0.02 0.01 0.00 0.00 0.02 0.00 6 6 0.11 0.00 0.05 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 7 1 -0.12 -0.07 -0.08 0.05 -0.01 0.03 0.02 -0.01 0.01 8 1 -0.24 -0.10 0.18 0.07 0.06 0.02 0.04 0.02 -0.04 9 1 -0.12 0.14 -0.07 0.02 -0.01 0.02 0.00 -0.02 0.00 10 1 -0.13 -0.43 -0.29 0.12 0.07 0.03 0.08 0.07 0.03 11 1 0.07 0.11 0.20 -0.01 0.02 -0.04 -0.01 -0.05 -0.01 12 1 -0.02 0.32 -0.35 0.04 -0.03 0.04 0.08 -0.03 0.04 13 1 -0.09 -0.03 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.01 14 1 -0.10 0.10 -0.05 0.00 -0.01 0.00 -0.03 -0.01 0.00 15 1 -0.15 0.16 -0.11 0.03 -0.07 0.05 0.04 -0.04 0.01 16 6 0.00 0.06 0.03 -0.04 -0.01 0.17 -0.05 0.09 0.01 17 6 0.00 -0.02 0.01 -0.01 -0.03 -0.05 -0.05 -0.01 0.07 18 6 0.02 -0.04 0.03 -0.01 0.00 -0.04 -0.05 -0.07 0.03 19 6 0.00 0.02 -0.03 0.06 0.16 -0.04 0.10 -0.03 -0.03 20 6 0.00 -0.03 0.00 -0.06 -0.14 0.13 -0.07 -0.02 -0.04 21 6 0.03 0.00 -0.01 0.08 0.04 -0.16 0.10 0.01 0.01 22 1 0.05 0.03 0.00 0.08 0.28 0.01 -0.21 -0.24 0.16 23 1 0.08 -0.03 -0.05 -0.01 0.08 -0.02 0.05 0.19 -0.03 24 1 0.00 -0.05 0.03 0.03 0.15 -0.05 -0.18 0.03 0.36 25 1 0.02 0.03 0.00 -0.01 -0.12 0.04 0.10 -0.02 -0.21 26 1 0.02 0.03 0.00 -0.01 -0.18 -0.02 0.13 0.14 -0.10 27 1 0.02 0.07 0.08 -0.42 -0.25 0.13 0.27 0.26 0.02 28 1 0.02 -0.05 -0.09 0.31 -0.08 -0.27 -0.04 -0.06 -0.12 29 1 -0.01 -0.06 -0.01 -0.10 -0.39 0.09 0.05 -0.05 0.13 30 1 0.06 0.07 -0.09 0.03 0.12 -0.12 0.03 -0.01 -0.54 31 32 33 A A A Frequencies -- 1030.8836 1059.7909 1066.6923 Red. masses -- 1.8253 1.3306 1.4702 Frc consts -- 1.1429 0.8805 0.9856 IR Inten -- 16.6136 3.3186 1.7580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.04 0.01 0.02 0.05 0.02 0.00 -0.08 2 6 0.10 -0.03 0.04 -0.01 -0.01 -0.05 -0.02 0.03 0.06 3 6 -0.02 0.08 -0.01 -0.06 0.01 0.03 0.02 -0.01 -0.06 4 6 -0.10 -0.03 -0.04 0.03 -0.02 -0.03 -0.04 0.00 0.07 5 6 0.08 -0.06 0.03 -0.01 0.04 0.05 0.02 -0.04 -0.08 6 6 -0.02 0.10 -0.06 -0.01 -0.04 -0.05 0.00 0.03 0.09 7 1 -0.02 -0.07 0.03 -0.11 -0.05 -0.05 0.24 0.08 0.10 8 1 0.33 0.10 0.07 -0.01 0.04 0.06 0.00 -0.04 -0.11 9 1 -0.18 0.18 -0.06 -0.04 0.15 -0.03 0.08 -0.26 0.06 10 1 0.40 0.07 -0.04 0.12 0.05 -0.01 -0.14 -0.03 0.05 11 1 0.01 0.62 -0.12 -0.02 -0.17 0.06 0.01 0.08 -0.09 12 1 -0.15 -0.02 -0.01 0.25 -0.04 0.05 -0.28 0.07 -0.06 13 1 -0.03 -0.09 -0.02 -0.09 0.02 -0.07 0.16 -0.04 0.12 14 1 -0.18 0.01 -0.08 -0.08 0.08 -0.01 0.16 -0.14 0.03 15 1 -0.23 0.00 0.03 0.21 -0.18 0.13 -0.15 0.16 -0.14 16 6 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.00 0.00 -0.01 17 6 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 19 6 -0.01 -0.02 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.00 20 6 0.01 0.01 -0.01 0.04 0.01 -0.02 0.02 0.02 -0.01 21 6 0.00 -0.01 0.01 -0.01 -0.02 0.04 0.01 -0.03 0.02 22 1 0.06 -0.01 -0.05 0.38 0.23 -0.26 0.32 0.17 -0.22 23 1 0.03 -0.02 -0.01 -0.07 0.06 0.09 -0.06 0.14 0.06 24 1 -0.02 -0.07 0.06 -0.12 -0.21 0.31 -0.12 -0.13 0.29 25 1 0.01 0.05 0.01 0.02 0.15 0.07 0.03 0.12 0.03 26 1 0.00 0.04 0.03 -0.02 0.10 0.10 0.01 0.08 0.06 27 1 -0.01 -0.01 0.04 -0.23 -0.11 0.20 -0.20 -0.10 0.17 28 1 -0.03 0.00 0.02 -0.05 -0.05 -0.02 -0.05 -0.03 0.00 29 1 0.00 0.02 -0.02 0.00 0.04 -0.08 0.00 -0.02 -0.03 30 1 0.04 0.04 -0.06 0.12 0.16 -0.22 0.09 0.11 -0.24 34 35 36 A A A Frequencies -- 1089.6330 1106.4732 1110.0555 Red. masses -- 2.3010 1.4157 2.2379 Frc consts -- 1.6096 1.0212 1.6247 IR Inten -- 5.6335 1.9748 0.7402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.07 0.03 -0.04 0.02 0.01 0.01 2 6 0.02 -0.02 -0.01 -0.07 0.03 0.02 -0.02 0.00 -0.01 3 6 0.03 -0.01 0.02 -0.09 0.01 0.00 -0.06 0.01 -0.03 4 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.02 0.02 0.00 -0.01 0.01 -0.01 0.00 6 6 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 7 1 -0.15 0.01 -0.07 0.44 -0.10 0.23 0.04 0.00 0.02 8 1 -0.02 0.00 0.05 -0.02 -0.01 -0.11 0.05 0.04 0.01 9 1 0.04 0.02 0.01 -0.23 0.16 -0.08 0.08 -0.08 0.03 10 1 -0.06 -0.04 -0.03 0.25 0.14 0.07 0.13 0.06 0.02 11 1 0.00 0.00 0.03 0.00 -0.05 -0.03 0.00 -0.14 0.01 12 1 0.07 -0.04 0.03 -0.18 0.13 -0.13 0.03 0.01 0.00 13 1 -0.05 0.06 -0.04 0.07 -0.26 0.07 0.02 0.07 0.00 14 1 0.01 0.07 0.01 -0.20 -0.17 -0.06 0.00 -0.02 0.00 15 1 -0.05 0.03 -0.01 0.27 -0.18 0.09 -0.06 0.03 -0.02 16 6 -0.13 0.02 0.04 0.01 0.06 0.01 -0.01 0.01 0.11 17 6 0.03 0.03 -0.01 -0.03 -0.04 -0.01 -0.02 0.00 -0.01 18 6 0.00 0.00 -0.05 0.05 -0.01 0.04 0.04 -0.01 0.01 19 6 0.04 -0.09 0.08 0.00 -0.03 -0.01 -0.08 -0.07 0.02 20 6 -0.05 0.18 0.03 -0.02 0.02 -0.02 0.13 0.13 0.08 21 6 0.09 -0.15 -0.08 0.01 -0.01 0.01 -0.05 -0.07 -0.18 22 1 0.30 0.02 -0.24 0.09 0.05 -0.04 -0.13 0.04 0.15 23 1 -0.06 0.05 0.06 0.03 -0.10 0.03 0.03 -0.10 -0.01 24 1 0.08 0.32 -0.29 0.11 0.09 -0.27 -0.02 -0.18 0.06 25 1 0.13 0.21 -0.14 0.04 0.07 -0.05 -0.06 -0.03 0.19 26 1 0.14 0.04 -0.20 0.05 0.00 -0.09 -0.12 -0.14 0.05 27 1 -0.13 0.01 0.19 0.04 0.07 0.04 0.38 0.19 -0.41 28 1 -0.27 0.02 0.14 -0.04 -0.03 -0.03 0.12 0.02 -0.03 29 1 -0.01 -0.33 0.20 0.01 0.00 0.03 -0.02 0.05 -0.11 30 1 -0.08 -0.17 0.06 -0.06 -0.10 0.16 0.25 0.31 -0.34 37 38 39 A A A Frequencies -- 1116.6084 1126.9037 1154.2507 Red. masses -- 1.5067 1.2737 1.1543 Frc consts -- 1.1068 0.9530 0.9061 IR Inten -- 5.2472 3.2854 0.1120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.03 0.03 -0.04 -0.01 0.00 0.00 2 6 0.02 0.01 0.03 0.00 0.00 -0.02 0.01 0.00 0.00 3 6 0.09 -0.02 0.07 -0.04 0.00 -0.01 0.01 0.00 0.00 4 6 0.03 0.02 -0.03 -0.08 -0.01 0.03 0.01 0.00 0.00 5 6 -0.03 0.03 0.00 0.06 0.03 -0.01 -0.01 0.00 0.00 6 6 0.01 -0.04 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 7 1 0.14 -0.07 0.07 -0.10 0.18 -0.12 -0.01 -0.01 0.00 8 1 -0.17 -0.14 -0.11 -0.05 -0.01 0.01 0.02 0.01 0.00 9 1 -0.34 0.30 -0.12 -0.12 -0.04 0.00 0.00 0.00 0.00 10 1 -0.20 -0.06 -0.02 -0.29 -0.15 -0.04 -0.04 -0.02 -0.01 11 1 0.01 0.27 -0.01 0.00 0.44 -0.15 0.00 0.01 0.00 12 1 -0.18 0.05 -0.07 0.41 -0.20 0.23 -0.03 0.01 -0.01 13 1 -0.04 -0.35 0.04 0.07 -0.31 0.09 -0.01 0.02 -0.01 14 1 -0.12 -0.02 -0.03 0.34 0.14 0.09 0.01 0.01 0.00 15 1 0.31 -0.19 0.12 0.14 -0.11 0.06 0.01 -0.01 0.01 16 6 -0.04 -0.06 0.00 0.01 0.03 0.01 0.06 -0.02 0.01 17 6 0.05 0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 18 6 -0.04 0.01 -0.06 0.02 -0.01 0.03 0.00 -0.01 -0.01 19 6 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.03 -0.03 0.01 20 6 0.02 0.02 0.03 0.00 0.01 0.00 -0.02 0.02 -0.03 21 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.06 0.02 0.01 22 1 -0.13 -0.13 0.07 0.02 0.02 0.00 -0.09 0.04 0.09 23 1 -0.04 0.07 -0.03 0.02 -0.03 0.02 -0.09 0.16 0.14 24 1 -0.11 -0.04 0.25 0.04 0.00 -0.10 0.02 0.10 -0.08 25 1 -0.04 -0.05 0.05 0.01 0.02 -0.01 0.12 0.50 0.02 26 1 -0.05 -0.02 0.08 0.01 0.00 -0.02 -0.18 0.22 0.38 27 1 -0.03 -0.05 -0.07 0.04 0.04 -0.02 0.09 0.00 -0.12 28 1 0.00 0.04 0.05 0.02 -0.03 -0.04 0.17 -0.19 -0.33 29 1 -0.02 -0.07 -0.01 0.01 0.04 0.00 -0.11 -0.42 -0.02 30 1 0.08 0.12 -0.16 0.00 -0.01 0.02 -0.04 -0.09 0.02 40 41 42 A A A Frequencies -- 1158.3900 1166.2306 1177.6104 Red. masses -- 1.1462 1.1799 1.3706 Frc consts -- 0.9062 0.9455 1.1198 IR Inten -- 0.5253 1.2242 0.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 0.01 -0.04 0.01 0.00 0.01 2 6 0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.02 0.01 3 6 0.01 0.00 0.01 0.02 -0.04 0.01 0.01 -0.02 -0.01 4 6 0.01 0.00 0.00 0.00 0.04 -0.05 0.06 0.00 -0.03 5 6 -0.01 0.00 0.00 0.00 0.01 0.02 -0.08 0.04 0.09 6 6 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.01 -0.02 -0.08 7 1 0.01 -0.02 0.01 -0.09 0.15 -0.10 0.31 -0.18 0.20 8 1 0.03 0.01 0.01 -0.34 -0.18 -0.05 -0.03 -0.01 -0.02 9 1 0.01 0.00 0.00 0.10 0.05 0.00 0.51 -0.23 0.13 10 1 -0.06 -0.03 -0.02 0.38 0.25 0.12 -0.16 -0.12 -0.07 11 1 0.00 0.01 0.01 0.00 0.08 -0.01 0.01 0.38 0.01 12 1 -0.05 0.02 -0.03 0.26 -0.17 0.21 0.00 0.02 -0.03 13 1 -0.02 0.02 -0.02 0.09 -0.22 0.12 -0.12 -0.28 -0.06 14 1 0.01 0.01 0.00 -0.34 -0.15 -0.08 -0.17 0.15 0.01 15 1 0.03 -0.02 0.01 -0.33 0.21 -0.11 -0.18 0.07 0.00 16 6 -0.01 -0.02 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 17 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 18 6 0.00 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.04 19 6 -0.03 -0.02 0.01 0.00 0.01 0.02 -0.01 -0.02 -0.04 20 6 -0.03 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 21 6 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 -0.01 0.03 0.00 0.02 0.00 0.02 0.05 -0.01 23 1 -0.03 0.03 0.04 -0.01 0.00 -0.02 -0.09 0.14 0.17 24 1 -0.01 -0.01 -0.01 -0.03 0.01 0.06 0.04 -0.03 -0.12 25 1 -0.05 -0.28 -0.13 -0.01 -0.02 -0.01 0.02 0.04 0.01 26 1 -0.03 0.25 0.25 -0.02 0.05 0.07 0.02 -0.05 -0.08 27 1 -0.12 -0.09 0.05 0.00 -0.02 0.00 0.01 0.01 0.01 28 1 0.14 -0.33 -0.49 0.02 -0.05 -0.07 0.01 0.03 0.03 29 1 0.16 0.54 0.09 0.01 0.01 0.01 0.00 0.06 -0.02 30 1 -0.04 -0.03 0.13 -0.01 -0.01 0.06 0.01 0.01 -0.07 43 44 45 A A A Frequencies -- 1183.7510 1198.6180 1213.1542 Red. masses -- 1.5530 1.4276 1.5095 Frc consts -- 1.2822 1.2085 1.3089 IR Inten -- 0.8250 1.0934 1.5029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.01 -0.04 0.03 -0.05 0.05 2 6 0.03 0.00 0.00 0.03 0.00 -0.01 -0.04 0.01 -0.02 3 6 0.05 0.01 0.03 -0.04 0.04 -0.02 0.01 -0.04 0.03 4 6 0.02 0.00 0.00 0.10 -0.03 0.00 0.04 0.02 0.00 5 6 -0.01 -0.02 -0.03 -0.10 -0.03 -0.01 -0.04 -0.07 -0.06 6 6 0.00 0.01 0.05 0.01 0.03 0.08 0.01 0.11 0.01 7 1 -0.22 0.12 -0.15 -0.35 0.28 -0.26 0.21 -0.04 0.17 8 1 -0.02 -0.02 0.01 0.39 0.20 0.06 -0.11 -0.04 -0.02 9 1 -0.16 0.10 -0.05 0.22 -0.14 0.04 -0.14 0.05 -0.06 10 1 0.04 0.06 0.04 -0.12 -0.05 0.00 -0.22 -0.13 -0.05 11 1 0.00 -0.07 0.01 0.01 0.16 -0.01 0.01 0.27 -0.05 12 1 -0.05 -0.02 0.03 -0.09 0.03 -0.03 0.33 -0.17 0.18 13 1 0.04 0.03 0.05 0.03 -0.23 0.11 0.06 0.49 -0.04 14 1 -0.10 -0.13 -0.04 -0.35 -0.23 -0.07 -0.23 -0.20 -0.10 15 1 0.06 -0.02 0.01 0.23 -0.16 0.10 0.12 -0.05 0.02 16 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.05 -0.01 17 6 -0.01 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.00 18 6 0.01 0.04 0.13 0.01 -0.01 -0.02 0.00 -0.01 -0.05 19 6 -0.03 -0.06 -0.12 0.00 0.01 0.02 -0.02 0.01 0.02 20 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.02 0.02 0.01 21 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.08 -0.04 0.04 0.04 0.04 -0.02 -0.08 -0.02 0.06 23 1 -0.21 0.39 0.44 0.04 -0.10 -0.08 -0.12 0.12 0.13 24 1 0.14 -0.04 -0.39 -0.02 0.00 0.07 -0.04 0.00 0.07 25 1 0.05 0.11 0.01 -0.01 -0.02 0.00 0.00 0.02 0.04 26 1 0.04 -0.11 -0.13 0.01 0.00 -0.02 0.06 -0.13 -0.20 27 1 -0.12 -0.07 0.07 0.06 0.05 -0.01 -0.03 0.03 0.09 28 1 0.02 0.05 0.04 0.00 0.00 0.00 0.01 -0.05 -0.07 29 1 0.03 0.18 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.02 30 1 0.05 0.05 -0.29 -0.01 -0.01 0.07 0.02 0.04 0.11 46 47 48 A A A Frequencies -- 1218.8562 1223.2138 1231.6033 Red. masses -- 1.3061 1.2081 1.3972 Frc consts -- 1.1432 1.0651 1.2487 IR Inten -- 3.6321 4.7092 1.1706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 3 6 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.03 -0.01 -0.01 4 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 5 6 0.01 0.01 0.01 0.01 0.02 0.02 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 7 1 -0.02 0.02 -0.02 -0.11 0.01 -0.08 0.09 0.00 0.06 8 1 0.04 0.02 0.01 0.04 0.01 0.01 -0.03 -0.01 -0.01 9 1 0.09 -0.02 0.04 -0.02 0.03 0.00 0.16 -0.07 0.05 10 1 0.04 0.02 0.00 0.08 0.05 0.02 -0.04 -0.04 -0.02 11 1 0.00 -0.03 0.01 -0.01 -0.10 0.01 0.00 0.07 -0.01 12 1 -0.03 0.03 -0.03 -0.15 0.06 -0.06 0.12 -0.04 0.03 13 1 0.00 -0.07 0.01 -0.03 -0.19 0.01 0.03 0.15 -0.01 14 1 0.02 0.02 0.01 0.14 0.11 0.04 -0.16 -0.11 -0.04 15 1 0.00 0.01 -0.03 -0.09 0.05 -0.02 0.12 -0.05 0.01 16 6 0.07 0.04 -0.06 0.02 0.06 -0.01 0.01 -0.04 -0.01 17 6 0.00 0.00 0.02 -0.01 -0.06 0.01 0.02 0.10 0.00 18 6 0.01 0.00 -0.03 0.00 -0.02 -0.04 -0.03 0.04 0.10 19 6 -0.03 -0.03 0.09 0.00 0.01 -0.01 0.05 -0.04 -0.04 20 6 0.03 0.03 -0.02 0.03 0.03 0.03 0.00 0.01 0.02 21 6 -0.02 -0.01 0.05 -0.02 -0.02 -0.03 -0.01 -0.02 -0.04 22 1 -0.33 -0.05 0.21 -0.21 -0.08 0.15 -0.20 -0.11 0.13 23 1 0.01 -0.06 -0.04 -0.10 0.12 0.10 0.27 -0.38 -0.36 24 1 0.06 0.26 -0.27 -0.11 -0.12 0.29 -0.01 -0.08 0.10 25 1 -0.07 -0.26 -0.02 0.09 0.35 0.09 0.15 0.39 0.01 26 1 0.04 -0.08 -0.09 0.11 -0.27 -0.41 -0.01 -0.08 -0.06 27 1 -0.30 -0.14 0.36 -0.13 -0.03 0.16 -0.31 -0.20 0.11 28 1 -0.03 -0.11 -0.14 0.05 -0.10 -0.16 0.02 -0.03 -0.07 29 1 -0.07 -0.21 -0.08 0.04 0.15 0.00 0.02 0.11 0.00 30 1 0.22 0.28 -0.32 -0.07 -0.10 0.32 -0.06 -0.13 -0.07 49 50 51 A A A Frequencies -- 1260.7140 1266.0101 1268.3527 Red. masses -- 1.7373 1.1280 1.1787 Frc consts -- 1.6269 1.0652 1.1172 IR Inten -- 2.7707 59.4677 2.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.04 0.05 0.02 0.00 -0.07 -0.04 0.01 2 6 0.08 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 3 6 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.10 0.01 -0.03 0.05 0.06 -0.02 -0.01 0.05 -0.03 5 6 0.10 0.06 0.01 -0.01 -0.01 0.00 0.04 0.02 0.01 6 6 -0.02 -0.13 0.04 0.00 0.03 0.00 0.00 -0.04 0.02 7 1 -0.07 -0.33 -0.06 -0.12 -0.34 -0.11 0.16 0.48 0.15 8 1 -0.11 -0.08 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 9 1 0.32 -0.17 0.10 -0.30 -0.46 -0.19 -0.09 -0.40 -0.10 10 1 -0.05 -0.06 -0.05 0.05 -0.02 -0.05 0.01 0.04 0.06 11 1 0.00 0.10 -0.05 0.00 -0.02 -0.08 0.00 -0.06 -0.06 12 1 -0.21 -0.04 0.21 -0.22 -0.10 0.30 0.30 0.14 -0.43 13 1 0.03 0.44 -0.05 -0.06 -0.05 -0.02 -0.06 0.06 -0.02 14 1 -0.32 -0.30 -0.07 0.08 0.00 0.03 -0.09 0.00 -0.04 15 1 0.23 -0.18 0.09 -0.28 -0.14 0.46 -0.12 -0.16 0.37 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 18 6 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 19 6 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.02 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 23 1 -0.07 0.12 0.10 0.04 -0.07 -0.06 -0.03 0.06 0.04 24 1 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.01 0.00 0.01 25 1 0.00 -0.06 -0.02 0.01 0.03 0.01 0.01 -0.02 -0.01 26 1 0.02 0.03 -0.03 0.00 -0.06 -0.01 -0.01 -0.03 0.01 27 1 0.05 0.05 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 28 1 0.03 0.01 0.02 -0.03 -0.03 -0.05 -0.03 0.00 0.00 29 1 -0.03 -0.02 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.02 30 1 0.00 0.00 0.08 0.02 0.02 -0.04 0.00 0.00 0.02 52 53 54 A A A Frequencies -- 1275.3322 1278.6285 1285.9979 Red. masses -- 1.0936 1.1182 1.2391 Frc consts -- 1.0480 1.0771 1.2073 IR Inten -- 17.9116 4.5161 7.9730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 7 1 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 8 1 0.02 0.01 0.00 0.02 0.01 0.00 0.04 0.03 0.00 9 1 0.03 0.00 0.01 0.01 0.03 0.01 -0.01 -0.07 -0.01 10 1 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.04 -0.06 11 1 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.09 12 1 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 13 1 0.00 0.03 0.00 0.02 0.00 0.01 0.10 -0.04 0.04 14 1 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.03 -0.05 0.02 15 1 0.01 0.00 -0.02 0.02 0.00 -0.03 0.00 -0.03 0.06 16 6 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.04 0.00 -0.04 17 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.01 18 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 19 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.04 -0.05 20 6 0.01 0.01 -0.06 -0.01 0.00 0.06 0.00 0.05 0.03 21 6 0.04 0.03 -0.01 0.05 0.04 -0.02 0.00 -0.07 -0.05 22 1 -0.06 0.12 0.01 -0.07 0.14 0.01 -0.31 0.25 0.15 23 1 0.00 0.03 0.01 -0.02 0.03 0.03 -0.05 0.10 0.10 24 1 0.07 -0.11 -0.03 -0.05 0.05 0.04 0.11 -0.36 0.07 25 1 -0.35 0.07 0.41 0.29 0.00 -0.30 -0.05 -0.24 -0.05 26 1 -0.10 -0.35 0.17 -0.16 -0.41 0.33 -0.04 0.27 0.18 27 1 0.07 0.04 0.10 0.11 0.06 0.11 0.03 0.05 0.41 28 1 -0.37 -0.07 -0.14 -0.52 -0.03 -0.10 0.05 0.15 0.25 29 1 0.31 -0.08 0.44 -0.22 0.12 -0.31 -0.06 -0.17 -0.02 30 1 -0.08 -0.06 -0.07 0.04 0.02 0.09 -0.26 -0.25 0.01 55 56 57 A A A Frequencies -- 1289.2760 1293.3073 1296.7591 Red. masses -- 1.0976 1.2661 1.1180 Frc consts -- 1.0750 1.2478 1.1077 IR Inten -- 23.4942 5.2025 73.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 -0.01 0.02 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.04 0.03 -0.02 -0.01 0.00 0.00 5 6 0.04 -0.05 -0.02 0.07 -0.05 0.00 -0.02 0.01 0.00 6 6 0.03 0.01 0.05 -0.06 0.04 -0.06 0.02 0.01 0.02 7 1 -0.01 -0.07 -0.01 -0.08 -0.01 -0.07 0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.05 0.04 0.01 0.00 0.01 0.00 9 1 0.03 0.04 0.01 0.08 -0.10 0.01 0.04 0.02 0.02 10 1 -0.22 0.19 0.42 -0.27 0.06 0.29 0.09 -0.03 -0.11 11 1 0.04 -0.08 -0.45 -0.06 -0.08 0.42 0.02 -0.02 -0.16 12 1 -0.03 -0.02 0.06 -0.09 0.02 0.00 0.01 0.00 0.00 13 1 -0.44 -0.01 -0.13 0.45 -0.10 0.14 -0.17 -0.03 -0.04 14 1 -0.21 0.43 -0.18 -0.26 0.33 -0.18 0.07 -0.10 0.06 15 1 0.03 0.01 -0.04 0.07 -0.06 0.06 0.02 0.01 -0.03 16 6 0.01 0.00 -0.01 0.01 0.02 0.01 0.02 0.06 0.02 17 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.02 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.04 0.01 21 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 22 1 -0.05 0.06 0.02 0.07 -0.23 -0.01 0.15 -0.44 -0.02 23 1 0.00 -0.01 0.00 -0.03 0.07 0.05 -0.02 0.05 0.04 24 1 0.02 -0.05 0.01 0.02 -0.03 0.00 0.21 -0.36 -0.05 25 1 0.00 -0.03 -0.02 -0.01 -0.02 0.01 0.02 -0.14 -0.08 26 1 -0.01 0.03 0.03 -0.02 -0.04 0.04 -0.03 -0.12 0.07 27 1 0.02 0.02 0.07 -0.12 -0.08 -0.17 -0.27 -0.17 -0.33 28 1 0.00 0.02 0.03 -0.06 0.00 0.00 -0.15 -0.05 -0.07 29 1 -0.02 -0.02 -0.01 0.00 -0.02 0.00 -0.09 -0.13 -0.10 30 1 -0.04 -0.04 0.00 -0.02 -0.02 -0.01 -0.27 -0.22 -0.20 58 59 60 A A A Frequencies -- 1302.0634 1310.8114 1314.9462 Red. masses -- 1.3686 1.4677 1.5974 Frc consts -- 1.3671 1.4858 1.6273 IR Inten -- 3.9536 8.8715 6.9961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 -0.04 0.08 -0.05 0.05 -0.01 0.02 2 6 0.06 0.00 0.02 -0.05 -0.03 0.00 -0.07 0.00 -0.02 3 6 0.02 0.04 0.00 -0.02 -0.04 0.01 0.03 -0.06 0.03 4 6 0.06 -0.03 0.02 0.07 -0.03 0.02 -0.04 0.00 -0.02 5 6 -0.03 -0.01 -0.02 0.01 0.05 -0.01 0.12 0.08 0.04 6 6 0.00 -0.06 -0.01 0.00 -0.11 0.02 -0.03 0.04 0.00 7 1 0.02 -0.03 0.02 0.14 -0.09 0.09 -0.03 0.05 -0.02 8 1 -0.12 -0.08 -0.01 0.54 0.27 0.07 0.31 0.17 0.04 9 1 -0.14 0.05 -0.05 -0.28 0.13 -0.10 -0.06 0.09 -0.02 10 1 -0.06 0.13 0.19 -0.09 0.06 0.10 -0.27 -0.26 -0.19 11 1 -0.01 0.17 0.23 0.00 0.18 0.07 -0.01 -0.24 -0.17 12 1 0.00 0.00 -0.02 0.13 -0.03 0.06 -0.01 0.02 -0.03 13 1 0.21 0.16 0.03 0.09 0.21 -0.01 -0.12 -0.15 0.00 14 1 0.00 0.18 -0.05 -0.09 0.02 -0.05 -0.27 -0.28 -0.04 15 1 -0.10 0.04 -0.01 -0.37 0.20 -0.07 -0.18 0.09 -0.05 16 6 -0.02 -0.03 0.01 0.02 0.03 0.00 -0.04 -0.06 0.00 17 6 -0.05 -0.02 -0.03 0.01 0.01 0.01 0.02 0.02 0.00 18 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 19 6 0.00 0.03 0.06 0.00 -0.01 -0.03 -0.01 0.02 0.07 20 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 21 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.02 0.03 22 1 0.05 0.25 -0.07 -0.01 -0.16 0.04 0.01 0.18 -0.05 23 1 0.08 -0.16 -0.13 -0.02 0.03 0.04 -0.02 0.01 -0.01 24 1 0.23 -0.30 -0.12 -0.06 0.05 0.05 0.14 -0.12 -0.10 25 1 0.09 -0.01 -0.09 -0.02 -0.04 0.01 0.09 0.12 -0.04 26 1 0.07 -0.10 -0.21 -0.04 0.05 0.11 0.07 -0.03 -0.19 27 1 0.17 0.11 0.09 -0.15 -0.10 -0.06 0.17 0.09 0.07 28 1 0.09 -0.13 -0.21 -0.05 0.06 0.09 0.13 -0.08 -0.13 29 1 -0.08 -0.01 -0.13 0.00 -0.03 0.02 -0.01 0.13 -0.07 30 1 -0.23 -0.17 -0.30 0.04 0.02 0.08 -0.10 -0.05 -0.21 61 62 63 A A A Frequencies -- 1332.0962 1339.5118 1342.9499 Red. masses -- 1.6974 1.6865 1.8938 Frc consts -- 1.7747 1.7829 2.0124 IR Inten -- 9.6594 16.3982 9.6894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.13 -0.06 0.09 -0.12 0.00 -0.05 2 6 0.02 0.01 0.00 -0.02 0.03 -0.02 0.10 0.00 0.03 3 6 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 0.07 -0.02 4 6 0.03 -0.04 0.01 0.04 -0.04 0.01 0.05 -0.08 0.02 5 6 0.05 0.05 0.02 0.02 0.05 0.00 0.05 0.03 0.02 6 6 -0.02 0.02 -0.01 -0.04 -0.08 -0.01 0.01 0.09 -0.01 7 1 -0.07 0.05 -0.04 -0.27 0.19 -0.17 0.13 -0.09 0.09 8 1 -0.15 -0.07 -0.02 -0.28 -0.11 -0.04 -0.21 -0.14 -0.02 9 1 -0.10 0.06 -0.03 -0.11 0.07 -0.04 -0.10 0.05 -0.03 10 1 -0.23 -0.14 -0.07 -0.13 -0.04 0.00 -0.30 -0.19 -0.08 11 1 -0.01 -0.09 -0.03 0.00 0.32 -0.14 -0.02 -0.43 0.10 12 1 -0.07 0.04 -0.06 -0.33 0.22 -0.28 0.16 -0.15 0.16 13 1 -0.02 -0.05 0.01 -0.01 0.24 -0.04 -0.01 -0.28 0.05 14 1 -0.16 -0.12 -0.04 -0.09 -0.05 -0.03 -0.19 -0.12 -0.04 15 1 -0.17 0.07 -0.02 -0.18 0.08 -0.03 -0.18 0.07 -0.02 16 6 0.00 -0.01 0.01 0.04 0.06 0.00 0.05 0.07 0.00 17 6 -0.05 0.00 -0.02 -0.05 -0.05 -0.02 -0.07 -0.07 -0.01 18 6 -0.01 0.03 0.09 0.00 0.02 0.00 0.00 0.01 0.00 19 6 0.02 -0.04 -0.14 0.00 0.00 0.03 0.00 0.00 0.03 20 6 0.03 0.10 0.01 -0.02 -0.03 0.00 -0.02 -0.04 0.00 21 6 -0.01 0.02 0.05 0.02 -0.02 -0.05 0.02 -0.03 -0.05 22 1 0.08 0.04 -0.05 -0.03 -0.04 0.04 -0.03 -0.06 0.05 23 1 0.07 -0.11 -0.06 0.04 -0.10 -0.08 0.04 -0.10 -0.07 24 1 -0.18 0.05 0.18 0.03 0.02 -0.05 0.03 0.02 -0.05 25 1 -0.14 -0.42 -0.02 0.03 0.14 0.02 0.03 0.14 0.02 26 1 0.04 -0.15 -0.12 -0.07 0.10 0.19 -0.07 0.10 0.21 27 1 0.00 -0.01 -0.03 -0.09 -0.04 0.01 -0.10 -0.04 0.01 28 1 -0.01 -0.15 -0.22 -0.08 0.13 0.19 -0.10 0.14 0.21 29 1 -0.11 -0.48 -0.03 0.06 0.15 0.04 0.06 0.16 0.05 30 1 0.08 0.00 0.24 0.00 0.02 -0.07 0.00 0.02 -0.06 64 65 66 A A A Frequencies -- 1403.4395 1625.3060 1758.9924 Red. masses -- 4.2329 9.1650 9.8014 Frc consts -- 4.9122 14.2644 17.8675 IR Inten -- 19.0719 1.0444 2.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 -0.01 0.00 0.06 0.03 0.01 2 6 0.00 0.03 -0.01 0.01 0.02 0.00 -0.40 -0.46 0.04 3 6 0.27 -0.15 0.14 0.13 -0.04 0.03 0.34 0.54 -0.07 4 6 -0.12 0.12 -0.07 0.01 0.00 0.00 0.00 -0.06 0.02 5 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.02 0.00 0.03 -0.02 0.00 0.00 0.10 0.00 0.11 8 1 0.45 0.23 0.06 0.02 0.01 -0.02 0.14 -0.17 0.09 9 1 0.15 0.03 0.06 0.01 0.01 0.01 0.10 -0.10 -0.01 10 1 0.21 0.09 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 11 1 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 12 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.20 -0.08 0.01 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.09 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.24 -0.09 0.01 0.02 0.00 0.00 0.14 -0.11 0.14 16 6 0.06 0.09 0.02 0.04 0.00 0.03 -0.01 0.00 0.00 17 6 -0.23 -0.18 -0.10 -0.48 0.43 -0.02 -0.03 -0.03 -0.01 18 6 -0.07 0.12 0.07 0.33 -0.44 -0.08 0.00 0.02 0.00 19 6 0.01 -0.03 -0.02 -0.04 0.02 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.07 0.15 -0.03 0.04 0.09 -0.01 0.00 0.00 -0.02 23 1 0.09 -0.36 -0.24 0.24 0.06 0.08 0.02 0.00 -0.03 24 1 -0.02 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 25 1 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 26 1 -0.04 0.03 0.13 0.00 0.00 0.02 0.00 0.00 0.00 27 1 0.05 0.06 0.03 -0.27 -0.12 0.00 0.00 0.01 0.00 28 1 -0.08 0.07 0.10 0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.02 -0.01 0.02 0.01 0.04 -0.01 0.00 0.00 0.00 30 1 0.02 0.01 -0.09 0.04 -0.03 0.30 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 2654.4583 2662.3974 2663.1148 Red. masses -- 1.0812 1.0790 1.0795 Frc consts -- 4.4886 4.5062 4.5110 IR Inten -- 15.3961 1.6043 18.6375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.03 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 -0.05 0.00 0.01 0.03 0.00 -0.01 -0.02 5 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 7 1 0.00 0.00 -0.01 -0.17 -0.02 0.25 -0.33 -0.03 0.47 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 9 1 -0.17 -0.07 0.43 0.10 0.04 -0.26 -0.07 -0.03 0.17 10 1 -0.05 0.10 -0.07 0.06 -0.13 0.08 -0.01 0.01 -0.01 11 1 -0.02 0.00 0.00 0.17 0.00 0.02 0.26 -0.01 0.03 12 1 0.00 0.00 0.00 0.05 0.22 0.10 0.11 0.43 0.21 13 1 -0.01 0.00 0.03 0.06 -0.04 -0.21 0.09 -0.05 -0.31 14 1 0.07 -0.04 -0.17 -0.08 0.05 0.20 0.00 0.00 -0.01 15 1 0.20 0.49 0.28 -0.10 -0.22 -0.12 0.07 0.16 0.09 16 6 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 21 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 22 1 -0.14 -0.04 -0.23 -0.11 -0.03 -0.18 0.05 0.01 0.08 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 24 1 0.02 0.01 0.01 0.10 0.05 0.06 -0.07 -0.03 -0.04 25 1 -0.08 0.03 -0.08 -0.22 0.09 -0.20 0.14 -0.05 0.13 26 1 0.21 -0.02 0.08 0.35 -0.03 0.13 -0.20 0.02 -0.07 27 1 -0.21 0.37 -0.03 -0.11 0.19 -0.01 0.04 -0.07 0.01 28 1 -0.01 -0.17 0.11 -0.02 -0.28 0.17 0.01 0.15 -0.09 29 1 -0.07 0.01 0.05 -0.20 0.04 0.15 0.13 -0.03 -0.09 30 1 0.02 -0.02 0.00 0.09 -0.09 -0.01 -0.06 0.06 0.01 70 71 72 A A A Frequencies -- 2670.0795 2676.0624 2684.0272 Red. masses -- 1.0831 1.0850 1.0898 Frc consts -- 4.5496 4.5779 4.6255 IR Inten -- 5.9486 7.9047 28.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.02 -0.03 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.01 5 6 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.03 0.00 -0.02 7 1 0.05 0.01 -0.07 -0.15 -0.02 0.21 -0.07 -0.01 0.10 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 9 1 0.06 0.02 -0.16 0.06 0.03 -0.15 0.04 0.01 -0.10 10 1 0.06 -0.13 0.09 -0.16 0.35 -0.24 0.05 -0.11 0.08 11 1 0.03 0.00 0.00 -0.31 0.01 -0.03 -0.29 0.01 -0.03 12 1 -0.02 -0.07 -0.03 0.06 0.24 0.11 0.03 0.13 0.06 13 1 0.01 -0.01 -0.04 -0.10 0.05 0.34 -0.07 0.04 0.25 14 1 -0.07 0.04 0.18 0.18 -0.10 -0.45 -0.04 0.03 0.10 15 1 -0.03 -0.07 -0.03 -0.09 -0.22 -0.13 -0.01 -0.01 0.00 16 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.03 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 -0.01 0.01 0.01 0.00 0.00 -0.04 0.01 -0.01 20 6 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.03 22 1 -0.17 -0.05 -0.28 -0.03 -0.01 -0.06 -0.14 -0.05 -0.24 23 1 0.04 -0.01 0.04 0.01 0.00 0.01 -0.03 0.01 -0.03 24 1 -0.25 -0.13 -0.16 -0.09 -0.04 -0.05 0.25 0.13 0.16 25 1 0.32 -0.12 0.30 0.05 -0.02 0.05 0.00 -0.01 0.00 26 1 0.05 0.00 0.02 0.13 -0.01 0.05 -0.38 0.03 -0.14 27 1 -0.21 0.35 -0.02 -0.02 0.03 0.00 -0.19 0.32 -0.02 28 1 0.00 -0.08 0.05 -0.01 -0.12 0.08 0.02 0.34 -0.21 29 1 0.33 -0.07 -0.25 0.06 -0.01 -0.05 -0.03 0.01 0.02 30 1 -0.21 0.22 0.04 -0.07 0.08 0.01 0.21 -0.22 -0.03 73 74 75 A A A Frequencies -- 2686.0214 2692.9727 2731.0720 Red. masses -- 1.0895 1.0927 1.0490 Frc consts -- 4.6312 4.6688 4.6099 IR Inten -- 68.9238 67.7083 45.1030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.01 0.02 0.00 0.00 0.01 0.03 0.04 -0.03 5 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.01 -0.13 0.01 0.00 -0.01 -0.03 0.00 0.05 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 9 1 0.05 0.02 -0.11 0.02 0.01 -0.05 -0.24 -0.06 0.66 10 1 -0.15 0.34 -0.23 -0.02 0.04 -0.03 0.04 -0.09 0.07 11 1 0.46 -0.01 0.04 0.04 0.00 0.00 -0.04 0.00 0.00 12 1 -0.04 -0.19 -0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 13 1 0.10 -0.06 -0.36 0.01 0.00 -0.02 0.01 0.00 -0.02 14 1 0.13 -0.08 -0.31 0.01 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.07 -0.16 -0.09 -0.02 -0.03 -0.02 -0.18 -0.45 -0.30 16 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 22 1 -0.09 -0.03 -0.16 -0.06 -0.02 -0.10 -0.18 -0.04 -0.29 23 1 -0.02 0.01 -0.02 0.09 -0.02 0.08 0.03 -0.01 0.03 24 1 0.15 0.08 0.09 -0.38 -0.20 -0.24 -0.01 0.00 0.00 25 1 0.04 -0.02 0.04 -0.27 0.11 -0.26 -0.02 0.01 -0.01 26 1 -0.15 0.01 -0.05 -0.22 0.01 -0.08 0.02 0.00 0.01 27 1 -0.10 0.17 -0.01 -0.08 0.13 -0.01 0.08 -0.14 0.02 28 1 0.01 0.13 -0.08 0.01 0.26 -0.16 0.00 0.04 -0.03 29 1 0.03 0.00 -0.02 -0.35 0.07 0.26 0.03 -0.01 -0.02 30 1 0.12 -0.13 -0.02 -0.30 0.32 0.05 0.01 -0.01 0.00 76 77 78 A A A Frequencies -- 2737.7032 2738.6705 2739.0985 Red. masses -- 1.0487 1.0478 1.0485 Frc consts -- 4.6308 4.6302 4.6350 IR Inten -- 35.1895 28.1474 21.4669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.36 0.00 -0.54 0.05 0.00 -0.08 -0.03 0.00 0.04 8 1 0.06 -0.14 0.06 0.04 -0.08 0.04 0.00 0.00 0.00 9 1 -0.02 0.00 0.05 -0.02 0.00 0.05 0.02 0.01 -0.05 10 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.12 0.61 0.33 0.02 0.09 0.05 -0.01 -0.05 -0.03 13 1 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 14 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.02 0.04 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.01 0.01 -0.06 -0.01 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 0.01 22 1 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.02 23 1 0.02 0.00 0.02 -0.03 0.01 -0.02 -0.06 0.01 -0.05 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 25 1 -0.08 0.03 -0.06 0.50 -0.19 0.41 0.05 -0.02 0.05 26 1 0.05 -0.01 0.02 0.02 0.00 0.01 0.63 -0.09 0.26 27 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 28 1 0.00 0.06 -0.04 0.00 -0.06 0.03 -0.01 0.59 -0.38 29 1 0.10 -0.02 -0.06 -0.59 0.12 0.38 0.01 0.00 -0.01 30 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.03 0.00 79 80 81 A A A Frequencies -- 2743.8349 2744.9963 2745.8421 Red. masses -- 1.0448 1.0533 1.0641 Frc consts -- 4.6347 4.6763 4.7272 IR Inten -- 32.0093 36.7269 72.1349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 5 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.02 0.00 0.03 0.00 0.00 0.01 0.04 0.00 -0.06 8 1 0.03 -0.07 0.03 0.15 -0.34 0.16 -0.28 0.65 -0.30 9 1 0.01 0.00 -0.03 -0.06 -0.01 0.17 -0.05 -0.01 0.15 10 1 0.18 -0.43 0.33 0.01 -0.02 0.02 0.00 0.01 -0.01 11 1 0.48 -0.01 0.02 -0.13 0.00 0.00 0.06 0.00 0.00 12 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.10 0.05 13 1 -0.14 0.06 0.37 0.04 -0.02 -0.12 -0.02 0.01 0.06 14 1 0.17 -0.08 -0.47 0.01 0.00 -0.02 -0.01 0.01 0.04 15 1 -0.01 -0.01 -0.01 -0.08 -0.18 -0.12 -0.06 -0.14 -0.09 16 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.01 0.05 0.30 0.05 0.48 0.20 0.03 0.32 23 1 0.01 0.00 0.01 -0.21 0.04 -0.18 0.15 -0.03 0.13 24 1 0.00 0.00 0.00 0.11 0.04 0.06 -0.06 -0.02 -0.03 25 1 0.01 0.00 0.01 -0.04 0.02 -0.04 0.03 -0.01 0.03 26 1 0.00 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.02 27 1 -0.03 0.04 -0.01 -0.26 0.41 -0.06 -0.17 0.27 -0.04 28 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.03 29 1 -0.01 0.00 0.01 0.04 -0.01 -0.02 -0.02 0.01 0.01 30 1 0.01 -0.01 0.00 -0.15 0.14 0.02 0.10 -0.09 -0.01 82 83 84 A A A Frequencies -- 2747.9409 2751.4081 2758.2163 Red. masses -- 1.0544 1.0542 1.0666 Frc consts -- 4.6909 4.7020 4.7811 IR Inten -- 31.4864 71.7380 82.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.00 0.08 0.03 0.00 -0.04 -0.01 0.00 0.02 8 1 0.05 -0.11 0.05 -0.14 0.31 -0.15 0.05 -0.12 0.06 9 1 -0.04 -0.01 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.13 0.30 -0.23 0.01 -0.03 0.02 0.00 0.01 -0.01 11 1 0.48 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 12 1 -0.01 -0.04 -0.02 0.01 0.07 0.04 0.00 -0.02 -0.01 13 1 -0.18 0.09 0.52 -0.01 0.00 0.02 0.00 0.00 0.00 14 1 -0.17 0.08 0.45 0.01 -0.01 -0.03 0.00 0.00 0.01 15 1 -0.01 -0.03 -0.02 0.01 0.01 0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.03 -0.01 0.02 -0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.03 -0.08 -0.01 -0.13 0.03 0.01 0.05 23 1 -0.05 0.01 -0.05 -0.32 0.07 -0.28 0.60 -0.13 0.53 24 1 0.03 0.01 0.01 0.41 0.17 0.23 0.37 0.16 0.22 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 26 1 0.00 0.00 0.00 -0.06 0.01 -0.02 0.03 0.00 0.01 27 1 -0.02 0.03 0.00 0.06 -0.09 0.01 -0.01 0.02 0.00 28 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.01 -0.01 29 1 0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 0.00 0.01 30 1 -0.03 0.03 0.00 -0.44 0.42 0.05 -0.24 0.22 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1003.707832933.680973291.48072 X 1.00000 0.00267 -0.00089 Y -0.00266 0.99993 0.01183 Z 0.00092 -0.01183 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08629 0.02952 0.02631 Rotational constants (GHZ): 1.79807 0.61518 0.54831 Zero-point vibrational energy 663951.2 (Joules/Mol) 158.68816 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.38 83.73 133.93 183.03 223.77 (Kelvin) 299.52 337.78 366.14 480.55 597.23 616.09 656.63 703.10 742.24 792.09 901.23 941.84 1110.69 1144.10 1161.52 1179.30 1249.02 1281.27 1298.22 1336.21 1343.20 1352.28 1397.63 1456.26 1466.19 1483.21 1524.80 1534.73 1567.74 1591.97 1597.12 1606.55 1621.36 1660.71 1666.66 1677.94 1694.32 1703.15 1724.54 1745.46 1753.66 1759.93 1772.00 1813.88 1821.50 1824.87 1834.92 1839.66 1850.26 1854.98 1860.78 1865.74 1873.38 1885.96 1891.91 1916.59 1927.26 1932.20 2019.23 2338.45 2530.79 3819.17 3830.59 3831.62 3841.64 3850.25 3861.71 3864.58 3874.58 3929.40 3938.94 3940.33 3940.95 3947.76 3949.43 3950.65 3953.67 3958.66 3968.45 Zero-point correction= 0.252886 (Hartree/Particle) Thermal correction to Energy= 0.264433 Thermal correction to Enthalpy= 0.265378 Thermal correction to Gibbs Free Energy= 0.214908 Sum of electronic and zero-point Energies= 0.319856 Sum of electronic and thermal Energies= 0.331404 Sum of electronic and thermal Enthalpies= 0.332348 Sum of electronic and thermal Free Energies= 0.281878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.935 45.932 106.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.650 Vibrational 164.157 39.971 34.414 Vibration 1 0.594 1.982 5.371 Vibration 2 0.596 1.974 4.518 Vibration 3 0.602 1.954 3.594 Vibration 4 0.611 1.926 2.988 Vibration 5 0.620 1.896 2.603 Vibration 6 0.641 1.828 2.060 Vibration 7 0.655 1.788 1.842 Vibration 8 0.665 1.755 1.699 Vibration 9 0.716 1.608 1.241 Vibration 10 0.779 1.437 0.909 Vibration 11 0.790 1.409 0.865 Vibration 12 0.815 1.347 0.777 Vibration 13 0.845 1.275 0.687 Vibration 14 0.871 1.215 0.620 Vibration 15 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.141085D-98 -98.850519 -227.611732 Total V=0 0.294150D+18 17.468569 40.222867 Vib (Bot) 0.156004-112 -112.806865 -259.747406 Vib (Bot) 1 0.547531D+01 0.738408 1.700248 Vib (Bot) 2 0.354933D+01 0.550147 1.266760 Vib (Bot) 3 0.220762D+01 0.343924 0.791915 Vib (Bot) 4 0.160368D+01 0.205116 0.472298 Vib (Bot) 5 0.130163D+01 0.114488 0.263619 Vib (Bot) 6 0.954751D+00 -0.020110 -0.046305 Vib (Bot) 7 0.837180D+00 -0.077181 -0.177717 Vib (Bot) 8 0.765303D+00 -0.116167 -0.267483 Vib (Bot) 9 0.558036D+00 -0.253338 -0.583332 Vib (Bot) 10 0.424585D+00 -0.372036 -0.856644 Vib (Bot) 11 0.407475D+00 -0.389899 -0.897776 Vib (Bot) 12 0.373802D+00 -0.427358 -0.984029 Vib (Bot) 13 0.339681D+00 -0.468928 -1.079747 Vib (Bot) 14 0.314065D+00 -0.502981 -1.158156 Vib (Bot) 15 0.284913D+00 -0.545288 -1.255572 Vib (V=0) 0.325254D+04 3.512223 8.087192 Vib (V=0) 1 0.599809D+01 0.778013 1.791441 Vib (V=0) 2 0.408438D+01 0.611126 1.407169 Vib (V=0) 3 0.276353D+01 0.441465 1.016510 Vib (V=0) 4 0.217981D+01 0.338419 0.779240 Vib (V=0) 5 0.189436D+01 0.277463 0.638883 Vib (V=0) 6 0.157775D+01 0.198039 0.456001 Vib (V=0) 7 0.147513D+01 0.168829 0.388743 Vib (V=0) 8 0.141416D+01 0.150499 0.346536 Vib (V=0) 9 0.124927D+01 0.096656 0.222559 Vib (V=0) 10 0.115595D+01 0.062940 0.144924 Vib (V=0) 11 0.114501D+01 0.058809 0.135412 Vib (V=0) 12 0.112428D+01 0.050875 0.117145 Vib (V=0) 13 0.110447D+01 0.043154 0.099365 Vib (V=0) 14 0.109045D+01 0.037608 0.086595 Vib (V=0) 15 0.107548D+01 0.031602 0.072765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111443D+07 6.047052 13.923852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000783 -0.000006037 0.000000346 2 6 0.000001419 0.000001104 -0.000004480 3 6 0.000001122 -0.000001326 0.000000770 4 6 0.000002792 0.000001181 -0.000001067 5 6 -0.000000821 0.000001787 0.000004253 6 6 -0.000004967 0.000002974 -0.000000546 7 1 0.000000041 -0.000000440 0.000000401 8 1 -0.000000084 0.000000922 0.000000524 9 1 -0.000000698 0.000000088 0.000000160 10 1 0.000000482 -0.000000403 0.000000075 11 1 0.000000387 0.000000317 -0.000000552 12 1 0.000000614 0.000000299 0.000000042 13 1 -0.000000448 0.000000439 0.000000281 14 1 -0.000000467 0.000000199 0.000000353 15 1 -0.000000285 -0.000000551 -0.000000778 16 6 -0.000000064 -0.000000055 -0.000000074 17 6 -0.000000543 -0.000000760 -0.000000302 18 6 -0.000000355 0.000000233 0.000000056 19 6 0.000000282 -0.000000223 0.000000139 20 6 0.000000040 -0.000000106 0.000000080 21 6 0.000000174 0.000000232 0.000000148 22 1 -0.000000028 0.000000135 -0.000000018 23 1 0.000000013 -0.000000030 -0.000000092 24 1 0.000000320 -0.000000156 0.000000197 25 1 -0.000000114 0.000000020 0.000000034 26 1 0.000000039 0.000000020 0.000000050 27 1 0.000000357 0.000000141 0.000000011 28 1 0.000000008 0.000000012 0.000000002 29 1 -0.000000015 -0.000000018 0.000000002 30 1 0.000000013 0.000000002 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004976 RMS 0.000000615 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 --- 0.00099 0.00110 0.00265 0.00305 0.00390 Eigenvalues --- 0.00648 0.01220 0.01445 0.01566 0.01634 Eigenvalues --- 0.02173 0.02591 0.02669 0.03005 0.03015 Eigenvalues --- 0.03029 0.03094 0.03241 0.03369 0.03401 Eigenvalues --- 0.03491 0.03557 0.03827 0.03929 0.04519 Eigenvalues --- 0.04841 0.05485 0.05590 0.05736 0.05953 Eigenvalues --- 0.06177 0.06250 0.06613 0.06823 0.06946 Eigenvalues --- 0.07394 0.07675 0.07701 0.07814 0.08666 Eigenvalues --- 0.09281 0.09513 0.09589 0.10024 0.10535 Eigenvalues --- 0.11206 0.13491 0.14567 0.15232 0.15333 Eigenvalues --- 0.15878 0.18103 0.21240 0.23528 0.23709 Eigenvalues --- 0.24418 0.24963 0.25294 0.25323 0.25332 Eigenvalues --- 0.25344 0.25414 0.25460 0.25487 0.25617 Eigenvalues --- 0.26081 0.26234 0.27150 0.27203 0.27514 Eigenvalues --- 0.27600 0.28992 0.31004 0.32116 0.32629 Eigenvalues --- 0.35268 0.36531 0.37612 0.40136 0.41153 Eigenvalues --- 0.43644 0.44910 0.59842 0.70224 Angle between quadratic step and forces= 70.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009944 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82969 0.00000 0.00000 0.00000 0.00000 2.82969 R2 2.90297 0.00000 0.00000 0.00001 0.00001 2.90299 R3 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 R4 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 R5 2.54982 0.00000 0.00000 0.00000 0.00000 2.54982 R6 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R7 2.84949 0.00000 0.00000 0.00000 0.00000 2.84948 R8 2.75916 0.00000 0.00000 0.00000 0.00000 2.75916 R9 2.90120 0.00000 0.00000 0.00001 0.00001 2.90121 R10 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 R11 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 R12 2.89819 0.00000 0.00000 0.00000 0.00000 2.89819 R13 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 R14 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 R15 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 R16 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 R17 2.83850 0.00000 0.00000 0.00000 0.00000 2.83850 R18 2.98156 0.00000 0.00000 0.00000 0.00000 2.98156 R19 2.08405 0.00000 0.00000 0.00000 0.00000 2.08405 R20 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 R21 2.60023 0.00000 0.00000 0.00000 0.00000 2.60023 R22 2.81242 0.00000 0.00000 0.00000 0.00000 2.81242 R23 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R24 2.98861 0.00000 0.00000 0.00000 0.00000 2.98861 R25 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 R26 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 R27 2.95330 0.00000 0.00000 0.00000 0.00000 2.95330 R28 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 R29 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R30 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 R31 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 A1 1.97018 0.00000 0.00000 0.00005 0.00005 1.97022 A2 1.89411 0.00000 0.00000 0.00000 0.00000 1.89410 A3 1.91773 0.00000 0.00000 -0.00002 -0.00002 1.91770 A4 1.91602 0.00000 0.00000 -0.00001 -0.00001 1.91601 A5 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91512 A6 1.84648 0.00000 0.00000 0.00000 0.00000 1.84648 A7 2.16471 0.00000 0.00000 0.00002 0.00002 2.16472 A8 2.00474 0.00000 0.00000 -0.00001 -0.00001 2.00473 A9 2.11355 0.00000 0.00000 -0.00001 -0.00001 2.11354 A10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A11 2.08668 0.00000 0.00000 0.00000 0.00000 2.08668 A12 2.06828 0.00000 0.00000 0.00001 0.00001 2.06829 A13 1.96879 0.00000 0.00000 0.00000 0.00000 1.96879 A14 1.88795 0.00000 0.00000 0.00001 0.00001 1.88796 A15 1.92382 0.00000 0.00000 -0.00001 -0.00001 1.92382 A16 1.91942 0.00000 0.00000 -0.00001 -0.00001 1.91942 A17 1.91148 0.00000 0.00000 -0.00001 -0.00001 1.91147 A18 1.84842 0.00000 0.00000 0.00001 0.00001 1.84843 A19 1.93444 0.00000 0.00000 0.00003 0.00003 1.93447 A20 1.91993 0.00000 0.00000 -0.00001 -0.00001 1.91992 A21 1.91297 0.00000 0.00000 0.00000 0.00000 1.91296 A22 1.92571 0.00000 0.00000 -0.00001 -0.00001 1.92569 A23 1.91346 0.00000 0.00000 -0.00001 -0.00001 1.91345 A24 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A25 1.92868 0.00000 0.00000 0.00006 0.00006 1.92874 A26 1.92290 0.00000 0.00000 -0.00002 -0.00002 1.92288 A27 1.91404 0.00000 0.00000 -0.00001 -0.00001 1.91404 A28 1.92634 0.00000 0.00000 -0.00002 -0.00002 1.92632 A29 1.91493 0.00000 0.00000 -0.00002 -0.00002 1.91491 A30 1.85561 0.00000 0.00000 0.00000 0.00000 1.85561 A31 1.79369 0.00000 0.00000 0.00000 0.00000 1.79369 A32 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A33 1.96884 0.00000 0.00000 0.00000 0.00000 1.96884 A34 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A35 1.94030 0.00000 0.00000 0.00000 0.00000 1.94030 A36 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A37 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A38 2.17478 0.00000 0.00000 0.00000 0.00000 2.17478 A39 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A40 1.95991 0.00000 0.00000 0.00001 0.00001 1.95992 A41 2.12165 0.00000 0.00000 0.00000 0.00000 2.12164 A42 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 A43 1.75939 0.00000 0.00000 0.00000 0.00000 1.75939 A44 2.00170 0.00000 0.00000 0.00000 0.00000 2.00170 A45 1.97078 0.00000 0.00000 0.00000 0.00000 1.97078 A46 1.91719 0.00000 0.00000 0.00000 0.00000 1.91719 A47 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A48 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 A49 2.04494 0.00000 0.00000 0.00000 0.00000 2.04493 A50 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A51 1.89712 0.00000 0.00000 0.00000 0.00000 1.89713 A52 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A53 1.88789 0.00000 0.00000 0.00000 0.00000 1.88789 A54 1.87133 0.00000 0.00000 0.00000 0.00000 1.87133 A55 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 A56 1.87605 0.00000 0.00000 0.00000 0.00000 1.87605 A57 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A58 1.88773 0.00000 0.00000 0.00000 0.00000 1.88773 A59 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A60 1.86571 0.00000 0.00000 0.00000 0.00000 1.86571 D1 -0.25960 0.00000 0.00000 0.00024 0.00024 -0.25936 D2 2.90287 0.00000 0.00000 0.00020 0.00020 2.90308 D3 1.86839 0.00000 0.00000 0.00025 0.00025 1.86864 D4 -1.25233 0.00000 0.00000 0.00022 0.00022 -1.25211 D5 -2.40348 0.00000 0.00000 0.00024 0.00024 -2.40323 D6 0.75899 0.00000 0.00000 0.00021 0.00021 0.75920 D7 0.76004 0.00000 0.00000 -0.00027 -0.00027 0.75978 D8 2.89339 0.00000 0.00000 -0.00026 -0.00026 2.89313 D9 -1.35313 0.00000 0.00000 -0.00028 -0.00028 -1.35341 D10 -1.35556 0.00000 0.00000 -0.00028 -0.00028 -1.35584 D11 0.77779 0.00000 0.00000 -0.00028 -0.00028 0.77751 D12 2.81445 0.00000 0.00000 -0.00030 -0.00030 2.81416 D13 2.90536 0.00000 0.00000 -0.00027 -0.00027 2.90509 D14 -1.24447 0.00000 0.00000 -0.00027 -0.00027 -1.24474 D15 0.79219 0.00000 0.00000 -0.00028 -0.00028 0.79190 D16 0.01986 0.00000 0.00000 -0.00007 -0.00007 0.01979 D17 -3.10890 0.00000 0.00000 -0.00005 -0.00005 -3.10894 D18 3.13933 0.00000 0.00000 -0.00003 -0.00003 3.13930 D19 0.01058 0.00000 0.00000 -0.00001 -0.00001 0.01057 D20 -0.29538 0.00000 0.00000 -0.00006 -0.00006 -0.29544 D21 1.83168 0.00000 0.00000 -0.00006 -0.00006 1.83162 D22 -2.43803 0.00000 0.00000 -0.00005 -0.00005 -2.43808 D23 2.83351 0.00000 0.00000 -0.00008 -0.00008 2.83342 D24 -1.32261 0.00000 0.00000 -0.00009 -0.00009 -1.32270 D25 0.69085 0.00000 0.00000 -0.00007 -0.00007 0.69078 D26 2.99802 0.00000 0.00000 -0.00003 -0.00003 2.99799 D27 -0.61029 0.00000 0.00000 -0.00002 -0.00002 -0.61032 D28 -0.13117 0.00000 0.00000 0.00000 0.00000 -0.13118 D29 2.54370 0.00000 0.00000 0.00000 0.00000 2.54370 D30 0.80082 0.00000 0.00000 0.00002 0.00002 0.80084 D31 2.93522 0.00000 0.00000 0.00001 0.00001 2.93524 D32 -1.31353 0.00000 0.00000 0.00001 0.00001 -1.31352 D33 -1.30839 0.00000 0.00000 0.00001 0.00001 -1.30838 D34 0.82601 0.00000 0.00000 0.00001 0.00001 0.82602 D35 2.86045 0.00000 0.00000 0.00000 0.00000 2.86045 D36 2.95036 0.00000 0.00000 0.00000 0.00000 2.95036 D37 -1.19843 0.00000 0.00000 0.00000 0.00000 -1.19843 D38 0.83600 0.00000 0.00000 0.00000 0.00000 0.83600 D39 -1.04547 0.00000 0.00000 0.00015 0.00015 -1.04532 D40 3.10639 0.00000 0.00000 0.00015 0.00015 3.10654 D41 1.06718 0.00000 0.00000 0.00017 0.00017 1.06735 D42 3.10669 0.00000 0.00000 0.00015 0.00015 3.10684 D43 0.97536 0.00000 0.00000 0.00015 0.00015 0.97551 D44 -1.06385 0.00000 0.00000 0.00017 0.00017 -1.06368 D45 1.06859 0.00000 0.00000 0.00016 0.00016 1.06875 D46 -1.06274 0.00000 0.00000 0.00016 0.00016 -1.06258 D47 -3.10194 0.00000 0.00000 0.00018 0.00018 -3.10177 D48 1.85657 0.00000 0.00000 0.00001 0.00001 1.85658 D49 -0.88541 0.00000 0.00000 0.00000 0.00000 -0.88541 D50 -2.35241 0.00000 0.00000 0.00001 0.00001 -2.35241 D51 1.18879 0.00000 0.00000 0.00000 0.00000 1.18879 D52 -0.23440 0.00000 0.00000 0.00001 0.00001 -0.23439 D53 -2.97638 0.00000 0.00000 0.00000 0.00000 -2.97638 D54 -0.14570 0.00000 0.00000 0.00000 0.00000 -0.14570 D55 1.98396 0.00000 0.00000 0.00000 0.00000 1.98396 D56 -2.28674 0.00000 0.00000 0.00000 0.00000 -2.28674 D57 -2.26268 0.00000 0.00000 -0.00001 -0.00001 -2.26269 D58 -0.13302 0.00000 0.00000 0.00000 0.00000 -0.13303 D59 1.87947 0.00000 0.00000 0.00000 0.00000 1.87946 D60 1.96493 0.00000 0.00000 0.00000 0.00000 1.96493 D61 -2.18859 0.00000 0.00000 0.00000 0.00000 -2.18860 D62 -0.17610 0.00000 0.00000 0.00000 0.00000 -0.17611 D63 -1.09023 0.00000 0.00000 -0.00001 -0.00001 -1.09025 D64 2.65950 0.00000 0.00000 -0.00001 -0.00001 2.65950 D65 1.64399 0.00000 0.00000 -0.00001 -0.00001 1.64399 D66 -0.88945 0.00000 0.00000 0.00000 0.00000 -0.88946 D67 -0.91593 0.00000 0.00000 0.00001 0.00001 -0.91591 D68 1.14206 0.00000 0.00000 0.00002 0.00002 1.14208 D69 -2.99171 0.00000 0.00000 0.00002 0.00002 -2.99170 D70 1.64966 0.00000 0.00000 0.00001 0.00001 1.64967 D71 -2.57553 0.00000 0.00000 0.00001 0.00001 -2.57552 D72 -0.42612 0.00000 0.00000 0.00001 0.00001 -0.42611 D73 -0.17852 0.00000 0.00000 -0.00002 -0.00002 -0.17854 D74 1.94243 0.00000 0.00000 -0.00002 -0.00002 1.94241 D75 -2.32413 0.00000 0.00000 -0.00002 -0.00002 -2.32415 D76 -2.29731 0.00000 0.00000 -0.00003 -0.00003 -2.29734 D77 -0.17635 0.00000 0.00000 -0.00003 -0.00003 -0.17638 D78 1.84027 0.00000 0.00000 -0.00003 -0.00003 1.84025 D79 1.91647 0.00000 0.00000 -0.00002 -0.00002 1.91644 D80 -2.24576 0.00000 0.00000 -0.00003 -0.00003 -2.24579 D81 -0.22913 0.00000 0.00000 -0.00002 -0.00002 -0.22916 D82 0.70585 0.00000 0.00000 0.00001 0.00001 0.70587 D83 -1.41776 0.00000 0.00000 0.00001 0.00001 -1.41775 D84 2.85234 0.00000 0.00000 0.00001 0.00001 2.85235 D85 -1.40638 0.00000 0.00000 0.00002 0.00002 -1.40637 D86 2.75319 0.00000 0.00000 0.00002 0.00002 2.75321 D87 0.74010 0.00000 0.00000 0.00001 0.00001 0.74012 D88 2.85618 0.00000 0.00000 0.00002 0.00002 2.85619 D89 0.73257 0.00000 0.00000 0.00001 0.00001 0.73258 D90 -1.28052 0.00000 0.00000 0.00001 0.00001 -1.28051 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.533099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1112 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,17) 1.4601 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5353 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1102 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1097 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5337 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1073 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1047 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1068 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5021 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5778 -DE/DX = 0.0 ! ! R19 R(16,22) 1.1028 -DE/DX = 0.0 ! ! R20 R(16,27) 1.1027 -DE/DX = 0.0 ! ! R21 R(17,18) 1.376 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4883 -DE/DX = 0.0 ! ! R23 R(18,23) 1.0848 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5815 -DE/DX = 0.0 ! ! R25 R(19,24) 1.1026 -DE/DX = 0.0 ! ! R26 R(19,30) 1.1004 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5628 -DE/DX = 0.0 ! ! R28 R(20,25) 1.1049 -DE/DX = 0.0 ! ! R29 R(20,29) 1.102 -DE/DX = 0.0 ! ! R30 R(21,26) 1.1047 -DE/DX = 0.0 ! ! R31 R(21,28) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8776 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7798 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.7293 -DE/DX = 0.0 ! ! A6 A(7,1,12) 105.7957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.0286 -DE/DX = 0.0 ! ! A8 A(1,2,8) 114.863 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.0974 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.934 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.5581 -DE/DX = 0.0 ! ! A12 A(4,3,17) 118.5039 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8031 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.1717 -DE/DX = 0.0 ! ! A15 A(3,4,15) 110.227 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.9748 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.5197 -DE/DX = 0.0 ! ! A18 A(9,4,15) 105.9066 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8353 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.0038 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.6049 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.3348 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.6333 -DE/DX = 0.0 ! ! A24 A(10,5,14) 106.3249 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.5053 -DE/DX = 0.0 ! ! A26 A(1,6,11) 110.1739 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.6666 -DE/DX = 0.0 ! ! A28 A(5,6,11) 110.3713 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.7172 -DE/DX = 0.0 ! ! A30 A(11,6,13) 106.3184 -DE/DX = 0.0 ! ! A31 A(17,16,21) 102.7708 -DE/DX = 0.0 ! ! A32 A(17,16,22) 113.5874 -DE/DX = 0.0 ! ! A33 A(17,16,27) 112.8059 -DE/DX = 0.0 ! ! A34 A(21,16,22) 110.0424 -DE/DX = 0.0 ! ! A35 A(21,16,27) 111.1712 -DE/DX = 0.0 ! ! A36 A(22,16,27) 106.5269 -DE/DX = 0.0 ! ! A37 A(3,17,16) 123.0531 -DE/DX = 0.0 ! ! A38 A(3,17,18) 124.6056 -DE/DX = 0.0 ! ! A39 A(16,17,18) 107.8388 -DE/DX = 0.0 ! ! A40 A(17,18,19) 112.2947 -DE/DX = 0.0 ! ! A41 A(17,18,23) 121.5614 -DE/DX = 0.0 ! ! A42 A(19,18,23) 116.6453 -DE/DX = 0.0 ! ! A43 A(18,19,20) 100.8054 -DE/DX = 0.0 ! ! A44 A(18,19,24) 114.6889 -DE/DX = 0.0 ! ! A45 A(18,19,30) 112.9176 -DE/DX = 0.0 ! ! A46 A(20,19,24) 109.8469 -DE/DX = 0.0 ! ! A47 A(20,19,30) 111.3895 -DE/DX = 0.0 ! ! A48 A(24,19,30) 107.1576 -DE/DX = 0.0 ! ! A49 A(19,20,21) 117.1662 -DE/DX = 0.0 ! ! A50 A(19,20,25) 107.1138 -DE/DX = 0.0 ! ! A51 A(19,20,29) 108.6972 -DE/DX = 0.0 ! ! A52 A(21,20,25) 108.0711 -DE/DX = 0.0 ! ! A53 A(21,20,29) 108.1682 -DE/DX = 0.0 ! ! A54 A(25,20,29) 107.2194 -DE/DX = 0.0 ! ! A55 A(16,21,20) 117.2864 -DE/DX = 0.0 ! ! A56 A(16,21,26) 107.4899 -DE/DX = 0.0 ! ! A57 A(16,21,28) 108.586 -DE/DX = 0.0 ! ! A58 A(20,21,26) 108.1592 -DE/DX = 0.0 ! ! A59 A(20,21,28) 107.9765 -DE/DX = 0.0 ! ! A60 A(26,21,28) 106.8972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.8738 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.3223 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 107.0508 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -71.7531 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -137.709 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 43.4871 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.5472 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 165.7792 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -77.5288 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.6678 -DE/DX = 0.0 ! ! D11 D(7,1,6,11) 44.5642 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 161.2562 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 166.465 -DE/DX = 0.0 ! ! D14 D(12,1,6,11) -71.3029 -DE/DX = 0.0 ! ! D15 D(12,1,6,13) 45.389 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.1379 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -178.1266 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 179.8705 -DE/DX = 0.0 ! ! D19 D(8,2,3,17) 0.606 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -16.9241 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 104.9478 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -139.6889 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 162.3479 -DE/DX = 0.0 ! ! D24 D(17,3,4,9) -75.7803 -DE/DX = 0.0 ! ! D25 D(17,3,4,15) 39.5831 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 171.774 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) -34.9673 -DE/DX = 0.0 ! ! D28 D(4,3,17,16) -7.5158 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 145.743 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 45.8838 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 168.1759 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -75.2597 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -74.965 -DE/DX = 0.0 ! ! D34 D(9,4,5,10) 47.3271 -DE/DX = 0.0 ! ! D35 D(9,4,5,14) 163.8915 -DE/DX = 0.0 ! ! D36 D(15,4,5,6) 169.0429 -DE/DX = 0.0 ! ! D37 D(15,4,5,10) -68.665 -DE/DX = 0.0 ! ! D38 D(15,4,5,14) 47.8994 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.901 -DE/DX = 0.0 ! ! D40 D(4,5,6,11) 177.9829 -DE/DX = 0.0 ! ! D41 D(4,5,6,13) 61.145 -DE/DX = 0.0 ! ! D42 D(10,5,6,1) 178.0 -DE/DX = 0.0 ! ! D43 D(10,5,6,11) 55.8839 -DE/DX = 0.0 ! ! D44 D(10,5,6,13) -60.954 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 61.2257 -DE/DX = 0.0 ! ! D46 D(14,5,6,11) -60.8904 -DE/DX = 0.0 ! ! D47 D(14,5,6,13) -177.7283 -DE/DX = 0.0 ! ! D48 D(21,16,17,3) 106.3736 -DE/DX = 0.0 ! ! D49 D(21,16,17,18) -50.7303 -DE/DX = 0.0 ! ! D50 D(22,16,17,3) -134.7834 -DE/DX = 0.0 ! ! D51 D(22,16,17,18) 68.1126 -DE/DX = 0.0 ! ! D52 D(27,16,17,3) -13.4299 -DE/DX = 0.0 ! ! D53 D(27,16,17,18) -170.5339 -DE/DX = 0.0 ! ! D54 D(17,16,21,20) -8.3478 -DE/DX = 0.0 ! ! D55 D(17,16,21,26) 113.6726 -DE/DX = 0.0 ! ! D56 D(17,16,21,28) -131.0203 -DE/DX = 0.0 ! ! D57 D(22,16,21,20) -129.6421 -DE/DX = 0.0 ! ! D58 D(22,16,21,26) -7.6217 -DE/DX = 0.0 ! ! D59 D(22,16,21,28) 107.6854 -DE/DX = 0.0 ! ! D60 D(27,16,21,20) 112.5824 -DE/DX = 0.0 ! ! D61 D(27,16,21,26) -125.3972 -DE/DX = 0.0 ! ! D62 D(27,16,21,28) -10.0901 -DE/DX = 0.0 ! ! D63 D(3,17,18,19) -62.4658 -DE/DX = 0.0 ! ! D64 D(3,17,18,23) 152.3783 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 94.194 -DE/DX = 0.0 ! ! D66 D(16,17,18,23) -50.9619 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -52.4788 -DE/DX = 0.0 ! ! D68 D(17,18,19,24) 65.4354 -DE/DX = 0.0 ! ! D69 D(17,18,19,30) -171.4125 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 94.5187 -DE/DX = 0.0 ! ! D71 D(23,18,19,24) -147.5671 -DE/DX = 0.0 ! ! D72 D(23,18,19,30) -24.4151 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -10.2287 -DE/DX = 0.0 ! ! D74 D(18,19,20,25) 111.2932 -DE/DX = 0.0 ! ! D75 D(18,19,20,29) -133.1626 -DE/DX = 0.0 ! ! D76 D(24,19,20,21) -131.6262 -DE/DX = 0.0 ! ! D77 D(24,19,20,25) -10.1043 -DE/DX = 0.0 ! ! D78 D(24,19,20,29) 105.44 -DE/DX = 0.0 ! ! D79 D(30,19,20,21) 109.8055 -DE/DX = 0.0 ! ! D80 D(30,19,20,25) -128.6726 -DE/DX = 0.0 ! ! D81 D(30,19,20,29) -13.1284 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) 40.4423 -DE/DX = 0.0 ! ! D83 D(19,20,21,26) -81.2317 -DE/DX = 0.0 ! ! D84 D(19,20,21,28) 163.4269 -DE/DX = 0.0 ! ! D85 D(25,20,21,16) -80.5798 -DE/DX = 0.0 ! ! D86 D(25,20,21,26) 157.7462 -DE/DX = 0.0 ! ! D87 D(25,20,21,28) 42.4048 -DE/DX = 0.0 ! ! D88 D(29,20,21,16) 163.647 -DE/DX = 0.0 ! ! D89 D(29,20,21,26) 41.973 -DE/DX = 0.0 ! ! D90 D(29,20,21,28) -73.3684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C12H18|CP2215|25-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.0498114986,-0.6534047152,-0.0048057637|C,1. 3981493682,-0.5284909358,-0.3654125286|C,2.175011474,0.5188438343,-0.0 18699147|C,1.6451982678,1.6678433963,0.801550324|C,0.111139045,1.72178 00881,0.8289433301|C,-0.478950501,0.331139565,1.0935478957|H,-0.657371 3125,-0.484268025,-0.9197521205|H,1.7947262406,-1.3507995695,-0.960498 1306|H,2.0396187217,1.5667796367,1.8343430575|H,-0.2282250994,2.436048 1101,1.6005872662|H,-1.5810006296,0.3849589958,1.1475612108|H,-0.27012 23964,-1.6912942859,0.316100026|H,-0.1369370004,-0.0382528728,2.079288 1067|H,-0.2644224893,2.107335071,-0.13878969|H,2.0432018357,2.62955412 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,-0.00000036,-0.00000014,-0.00000001,0.,-0.00000001,0.,0.00000001,0.00 000002,0.,-0.00000001,0.,0.00000002|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 25 14:12:22 2018.