Entering Link 1 = C:\G09W\l1.exe PID= 3288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E1\E1 cyclohexene TS-MO PM6 2.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ultrafin e pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5/1,2,3; 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=1,7=6,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.47155 0.74646 -0.25288 C 1.53551 -0.60681 -0.25165 C -0.35322 -1.44413 0.51816 C -1.21313 -0.78159 -0.29424 C -1.28955 0.65816 -0.29608 C -0.50594 1.41045 0.51437 H 1.89205 1.34544 0.54433 H 1.34356 -1.19012 -1.14393 H -0.1879 -2.50968 0.42937 H -1.75555 -1.30426 -1.08238 H -1.8859 1.11819 -1.08452 H -0.08437 1.03921 1.44223 H 0.02048 -1.0283 1.44808 H 2.017 -1.16071 0.54413 H 1.22012 1.30826 -1.14374 H -0.45082 2.48673 0.42043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.7628 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.2226 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3195 calculate D2E/DX2 analytically ! ! R6 R(1,15) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.6791 calculate D2E/DX2 analytically ! ! R8 R(2,3) 2.2048 calculate D2E/DX2 analytically ! ! R9 R(2,4) 2.7545 calculate D2E/DX2 analytically ! ! R10 R(2,8) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.6561 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.3156 calculate D2E/DX2 analytically ! ! R13 R(2,14) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(3,4) 1.3559 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.3887 calculate D2E/DX2 analytically ! ! R16 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(3,13) 1.085 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.3872 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.4418 calculate D2E/DX2 analytically ! ! R20 R(4,8) 2.725 calculate D2E/DX2 analytically ! ! R21 R(4,10) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(5,6) 1.3553 calculate D2E/DX2 analytically ! ! R23 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R24 R(5,15) 2.7276 calculate D2E/DX2 analytically ! ! R25 R(6,7) 2.3991 calculate D2E/DX2 analytically ! ! R26 R(6,12) 1.0847 calculate D2E/DX2 analytically ! ! R27 R(6,15) 2.3956 calculate D2E/DX2 analytically ! ! R28 R(6,16) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 90.8752 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.8829 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 122.2659 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 99.0373 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 122.0035 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 133.0398 calculate D2E/DX2 analytically ! ! A7 A(5,1,7) 114.6784 calculate D2E/DX2 analytically ! ! A8 A(5,1,12) 49.0865 calculate D2E/DX2 analytically ! ! A9 A(5,1,16) 46.179 calculate D2E/DX2 analytically ! ! A10 A(7,1,12) 69.6611 calculate D2E/DX2 analytically ! ! A11 A(7,1,15) 114.1506 calculate D2E/DX2 analytically ! ! A12 A(7,1,16) 74.582 calculate D2E/DX2 analytically ! ! A13 A(12,1,15) 112.3353 calculate D2E/DX2 analytically ! ! A14 A(12,1,16) 41.6694 calculate D2E/DX2 analytically ! ! A15 A(15,1,16) 72.7305 calculate D2E/DX2 analytically ! ! A16 A(1,2,3) 109.8296 calculate D2E/DX2 analytically ! ! A17 A(1,2,4) 90.9311 calculate D2E/DX2 analytically ! ! A18 A(1,2,8) 121.9243 calculate D2E/DX2 analytically ! ! A19 A(1,2,9) 133.2525 calculate D2E/DX2 analytically ! ! A20 A(1,2,13) 98.7193 calculate D2E/DX2 analytically ! ! A21 A(1,2,14) 122.1926 calculate D2E/DX2 analytically ! ! A22 A(4,2,9) 46.4523 calculate D2E/DX2 analytically ! ! A23 A(4,2,13) 49.2265 calculate D2E/DX2 analytically ! ! A24 A(4,2,14) 115.0068 calculate D2E/DX2 analytically ! ! A25 A(8,2,9) 73.1673 calculate D2E/DX2 analytically ! ! A26 A(8,2,13) 112.9983 calculate D2E/DX2 analytically ! ! A27 A(8,2,14) 114.1315 calculate D2E/DX2 analytically ! ! A28 A(9,2,13) 42.0014 calculate D2E/DX2 analytically ! ! A29 A(9,2,14) 74.5467 calculate D2E/DX2 analytically ! ! A30 A(13,2,14) 70.0183 calculate D2E/DX2 analytically ! ! A31 A(4,3,9) 121.9364 calculate D2E/DX2 analytically ! ! A32 A(4,3,13) 123.0019 calculate D2E/DX2 analytically ! ! A33 A(4,3,14) 125.3233 calculate D2E/DX2 analytically ! ! A34 A(8,3,9) 86.508 calculate D2E/DX2 analytically ! ! A35 A(8,3,13) 108.1155 calculate D2E/DX2 analytically ! ! A36 A(8,3,14) 44.7398 calculate D2E/DX2 analytically ! ! A37 A(9,3,13) 113.2745 calculate D2E/DX2 analytically ! ! A38 A(9,3,14) 88.0578 calculate D2E/DX2 analytically ! ! A39 A(13,3,14) 66.6234 calculate D2E/DX2 analytically ! ! A40 A(2,4,5) 89.4016 calculate D2E/DX2 analytically ! ! A41 A(2,4,10) 122.5528 calculate D2E/DX2 analytically ! ! A42 A(3,4,5) 121.4895 calculate D2E/DX2 analytically ! ! A43 A(3,4,10) 120.9591 calculate D2E/DX2 analytically ! ! A44 A(5,4,8) 101.4814 calculate D2E/DX2 analytically ! ! A45 A(5,4,10) 116.8368 calculate D2E/DX2 analytically ! ! A46 A(8,4,10) 99.7601 calculate D2E/DX2 analytically ! ! A47 A(1,5,4) 88.7921 calculate D2E/DX2 analytically ! ! A48 A(1,5,11) 122.9835 calculate D2E/DX2 analytically ! ! A49 A(4,5,6) 121.5258 calculate D2E/DX2 analytically ! ! A50 A(4,5,11) 116.8218 calculate D2E/DX2 analytically ! ! A51 A(4,5,15) 100.9312 calculate D2E/DX2 analytically ! ! A52 A(6,5,11) 120.9605 calculate D2E/DX2 analytically ! ! A53 A(11,5,15) 100.2506 calculate D2E/DX2 analytically ! ! A54 A(5,6,7) 124.7753 calculate D2E/DX2 analytically ! ! A55 A(5,6,12) 123.1132 calculate D2E/DX2 analytically ! ! A56 A(5,6,16) 121.9914 calculate D2E/DX2 analytically ! ! A57 A(7,6,12) 65.8919 calculate D2E/DX2 analytically ! ! A58 A(7,6,15) 44.5454 calculate D2E/DX2 analytically ! ! A59 A(7,6,16) 88.688 calculate D2E/DX2 analytically ! ! A60 A(12,6,15) 107.3043 calculate D2E/DX2 analytically ! ! A61 A(12,6,16) 113.2658 calculate D2E/DX2 analytically ! ! A62 A(15,6,16) 86.8827 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -22.6622 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -0.0082 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 75.3055 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -21.4541 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -48.8378 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -120.6599 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,3) -0.2108 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,4) 22.4432 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,8) 97.7569 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,9) 0.9972 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,13) -26.3864 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,14) -98.2085 calculate D2E/DX2 analytically ! ! D13 D(7,1,2,3) 97.5681 calculate D2E/DX2 analytically ! ! D14 D(7,1,2,4) 120.2221 calculate D2E/DX2 analytically ! ! D15 D(7,1,2,8) -164.4643 calculate D2E/DX2 analytically ! ! D16 D(7,1,2,9) 98.7761 calculate D2E/DX2 analytically ! ! D17 D(7,1,2,13) 71.3925 calculate D2E/DX2 analytically ! ! D18 D(7,1,2,14) -0.4297 calculate D2E/DX2 analytically ! ! D19 D(12,1,2,3) 25.977 calculate D2E/DX2 analytically ! ! D20 D(12,1,2,4) 48.631 calculate D2E/DX2 analytically ! ! D21 D(12,1,2,8) 123.9447 calculate D2E/DX2 analytically ! ! D22 D(12,1,2,9) 27.1851 calculate D2E/DX2 analytically ! ! D23 D(12,1,2,13) -0.1986 calculate D2E/DX2 analytically ! ! D24 D(12,1,2,14) -72.0207 calculate D2E/DX2 analytically ! ! D25 D(15,1,2,3) -97.6076 calculate D2E/DX2 analytically ! ! D26 D(15,1,2,4) -74.9536 calculate D2E/DX2 analytically ! ! D27 D(15,1,2,8) 0.3601 calculate D2E/DX2 analytically ! ! D28 D(15,1,2,9) -96.3996 calculate D2E/DX2 analytically ! ! D29 D(15,1,2,13) -123.7832 calculate D2E/DX2 analytically ! ! D30 D(15,1,2,14) 164.3947 calculate D2E/DX2 analytically ! ! D31 D(16,1,2,3) -1.6024 calculate D2E/DX2 analytically ! ! D32 D(16,1,2,4) 21.0516 calculate D2E/DX2 analytically ! ! D33 D(16,1,2,8) 96.3652 calculate D2E/DX2 analytically ! ! D34 D(16,1,2,9) -0.3944 calculate D2E/DX2 analytically ! ! D35 D(16,1,2,13) -27.778 calculate D2E/DX2 analytically ! ! D36 D(16,1,2,14) -99.6002 calculate D2E/DX2 analytically ! ! D37 D(2,1,5,4) 0.0156 calculate D2E/DX2 analytically ! ! D38 D(2,1,5,11) -121.609 calculate D2E/DX2 analytically ! ! D39 D(7,1,5,4) -126.4683 calculate D2E/DX2 analytically ! ! D40 D(7,1,5,11) 111.9072 calculate D2E/DX2 analytically ! ! D41 D(12,1,5,4) -101.2082 calculate D2E/DX2 analytically ! ! D42 D(12,1,5,11) 137.1673 calculate D2E/DX2 analytically ! ! D43 D(16,1,5,4) -158.6378 calculate D2E/DX2 analytically ! ! D44 D(16,1,5,11) 79.7376 calculate D2E/DX2 analytically ! ! D45 D(1,2,4,5) 0.0156 calculate D2E/DX2 analytically ! ! D46 D(1,2,4,10) 121.9506 calculate D2E/DX2 analytically ! ! D47 D(9,2,4,5) 158.4597 calculate D2E/DX2 analytically ! ! D48 D(9,2,4,10) -79.6054 calculate D2E/DX2 analytically ! ! D49 D(13,2,4,5) 100.746 calculate D2E/DX2 analytically ! ! D50 D(13,2,4,10) -137.319 calculate D2E/DX2 analytically ! ! D51 D(14,2,4,5) 126.5663 calculate D2E/DX2 analytically ! ! D52 D(14,2,4,10) -111.4987 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,5) -171.2017 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,10) -1.1943 calculate D2E/DX2 analytically ! ! D55 D(13,3,4,5) 25.0553 calculate D2E/DX2 analytically ! ! D56 D(13,3,4,10) -164.9373 calculate D2E/DX2 analytically ! ! D57 D(14,3,4,5) -58.0744 calculate D2E/DX2 analytically ! ! D58 D(14,3,4,10) 111.9329 calculate D2E/DX2 analytically ! ! D59 D(4,3,8,2) 111.3823 calculate D2E/DX2 analytically ! ! D60 D(2,4,5,1) -0.0077 calculate D2E/DX2 analytically ! ! D61 D(2,4,5,6) -43.7262 calculate D2E/DX2 analytically ! ! D62 D(2,4,5,11) 126.8267 calculate D2E/DX2 analytically ! ! D63 D(2,4,5,15) 19.3245 calculate D2E/DX2 analytically ! ! D64 D(3,4,5,1) 43.6821 calculate D2E/DX2 analytically ! ! D65 D(3,4,5,6) -0.0364 calculate D2E/DX2 analytically ! ! D66 D(3,4,5,11) 170.5165 calculate D2E/DX2 analytically ! ! D67 D(3,4,5,15) 63.0143 calculate D2E/DX2 analytically ! ! D68 D(8,4,5,1) -19.4631 calculate D2E/DX2 analytically ! ! D69 D(8,4,5,6) -63.1816 calculate D2E/DX2 analytically ! ! D70 D(8,4,5,11) 107.3712 calculate D2E/DX2 analytically ! ! D71 D(8,4,5,15) -0.131 calculate D2E/DX2 analytically ! ! D72 D(10,4,5,1) -126.7183 calculate D2E/DX2 analytically ! ! D73 D(10,4,5,6) -170.4368 calculate D2E/DX2 analytically ! ! D74 D(10,4,5,11) 0.1161 calculate D2E/DX2 analytically ! ! D75 D(10,4,5,15) -107.3861 calculate D2E/DX2 analytically ! ! D76 D(4,5,6,7) 57.2967 calculate D2E/DX2 analytically ! ! D77 D(4,5,6,12) -24.6087 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,16) 170.9302 calculate D2E/DX2 analytically ! ! D79 D(11,5,6,7) -112.868 calculate D2E/DX2 analytically ! ! D80 D(11,5,6,12) 165.2266 calculate D2E/DX2 analytically ! ! D81 D(11,5,6,16) 0.7655 calculate D2E/DX2 analytically ! ! D82 D(6,5,15,1) 61.1741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471546 0.746464 -0.252883 2 6 0 1.535513 -0.606814 -0.251648 3 6 0 -0.353217 -1.444132 0.518155 4 6 0 -1.213125 -0.781586 -0.294243 5 6 0 -1.289552 0.658163 -0.296080 6 6 0 -0.505944 1.410445 0.514366 7 1 0 1.892048 1.345442 0.544332 8 1 0 1.343558 -1.190120 -1.143928 9 1 0 -0.187899 -2.509681 0.429367 10 1 0 -1.755553 -1.304258 -1.082379 11 1 0 -1.885896 1.118185 -1.084524 12 1 0 -0.084368 1.039210 1.442230 13 1 0 0.020481 -1.028299 1.448083 14 1 0 2.016995 -1.160712 0.544125 15 1 0 1.220122 1.308259 -1.143739 16 1 0 -0.450815 2.486726 0.420430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354790 0.000000 3 C 2.953468 2.204767 0.000000 4 C 3.089354 2.754518 1.355876 0.000000 5 C 2.762847 3.095664 2.441177 1.441777 0.000000 6 C 2.222613 2.970464 2.858662 2.441097 1.355283 7 H 1.082196 2.138225 3.581009 3.856106 3.361729 8 H 2.135579 1.083170 2.388742 2.724976 3.326900 9 H 3.717755 2.656094 1.081946 2.135653 3.431494 10 H 3.912505 3.465207 2.132562 1.090217 2.164837 11 H 3.478825 3.921141 3.388680 2.164785 1.090362 12 H 2.319478 2.864024 2.663303 2.757667 2.149276 13 H 2.854586 2.315612 1.085050 2.149035 2.757253 14 H 2.137769 1.082535 2.387238 3.358612 3.866200 15 H 1.082798 2.136072 3.579517 3.318100 2.727566 16 H 2.679055 3.737269 3.933284 3.431288 2.135535 6 7 8 9 10 6 C 0.000000 7 H 2.399060 0.000000 8 H 3.596322 3.095180 0.000000 9 H 3.933925 4.381937 2.561613 0.000000 10 H 3.388323 4.792921 3.101823 2.489168 0.000000 11 H 2.132166 4.120398 3.970035 4.282111 2.425948 12 H 1.084654 2.192309 3.700959 3.692051 3.828623 13 H 2.663911 3.155024 2.914659 1.809889 3.103818 14 H 3.602354 2.509267 1.817665 2.587362 4.110747 15 H 2.395633 1.817265 2.501426 4.362780 3.960259 16 H 1.081778 2.609001 4.380204 5.003328 4.281628 11 12 13 14 15 11 H 0.000000 12 H 3.104227 0.000000 13 H 3.828285 2.070174 0.000000 14 H 4.804001 3.172062 2.195619 0.000000 15 H 3.112392 2.908834 3.690011 3.095111 0.000000 16 H 2.489427 1.809326 3.692369 4.405586 2.574381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471547 -0.746463 -0.252883 2 6 0 -1.535513 0.606815 -0.251648 3 6 0 0.353218 1.444132 0.518155 4 6 0 1.213126 0.781585 -0.294243 5 6 0 1.289552 -0.658164 -0.296080 6 6 0 0.505943 -1.410446 0.514366 7 1 0 -1.892049 -1.345441 0.544332 8 1 0 -1.343557 1.190121 -1.143928 9 1 0 0.187901 2.509681 0.429367 10 1 0 1.755554 1.304257 -1.082379 11 1 0 1.885895 -1.118186 -1.084524 12 1 0 0.084367 -1.039210 1.442230 13 1 0 -0.020480 1.028299 1.448083 14 1 0 -2.016994 1.160713 0.544125 15 1 0 -1.220123 -1.308258 -1.143739 16 1 0 0.450813 -2.486726 0.420430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3315667 3.7555171 2.3948008 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.780819954614 -1.410610921642 -0.477879572582 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 -2.901698286614 1.146713964132 -0.475545760807 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 0.667485253413 2.729013186612 0.979171085466 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 2.292475001650 1.476981565406 -0.556038645438 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 2.436899207557 -1.243749845190 -0.559510072344 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 0.956093702779 -2.665355769455 0.972010913149 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 -3.575454360593 -2.542514748311 1.028638446447 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 -2.538955139736 2.249002303382 -2.161710594659 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 0.355080909759 4.742609195173 0.811386081580 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 3.317516055766 2.464687789447 -2.045399840906 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 3.563825443624 -2.113066224477 -2.049453303461 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 0.159431006751 -1.963822734146 2.725419761713 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 -0.038702169809 1.943203191004 2.736480328768 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 -3.811566676159 2.193430122827 1.028247273137 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 -2.305698190133 -2.472249945086 -2.161353436419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.851913575503 -4.699232028989 0.794497599130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5565120787 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.107624612539 A.U. after 15 cycles Convg = 0.5757D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.16D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.50D-03 Max=3.00D-02 LinEq1: Iter= 2 NonCon= 48 RMS=4.32D-04 Max=4.69D-03 LinEq1: Iter= 3 NonCon= 48 RMS=7.31D-05 Max=6.49D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=1.21D-04 LinEq1: Iter= 5 NonCon= 16 RMS=2.36D-06 Max=2.13D-05 LinEq1: Iter= 6 NonCon= 0 RMS=4.62D-07 Max=3.56D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05846 -0.95829 -0.93370 -0.80526 -0.75248 Alpha occ. eigenvalues -- -0.66071 -0.62071 -0.58872 -0.53713 -0.51534 Alpha occ. eigenvalues -- -0.50794 -0.46076 -0.45476 -0.43924 -0.42901 Alpha occ. eigenvalues -- -0.33670 -0.33364 Alpha virt. eigenvalues -- 0.01637 0.03868 0.09199 0.17620 0.19503 Alpha virt. eigenvalues -- 0.20990 0.21555 0.21701 0.21988 0.22159 Alpha virt. eigenvalues -- 0.22888 0.23599 0.23732 0.23865 0.24643 Alpha virt. eigenvalues -- 0.24650 0.24899 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05846 -0.95829 -0.93370 -0.80526 -0.75248 1 1 C 1S 0.27444 0.51152 -0.11322 -0.11830 -0.40923 2 1PX 0.04013 -0.04235 -0.03017 0.04852 0.00845 3 1PY 0.06787 0.15301 0.06971 -0.07352 0.29009 4 1PZ 0.01216 -0.00220 -0.00850 0.05608 -0.00198 5 2 C 1S 0.27600 0.51585 0.08981 -0.11306 0.40952 6 1PX 0.04683 -0.02727 0.02590 0.04155 -0.03809 7 1PY -0.06272 -0.15321 0.08004 0.08146 0.28745 8 1PZ 0.01226 -0.00223 0.00937 0.05686 0.00140 9 3 C 1S 0.35363 -0.09781 0.47221 0.36056 -0.03117 10 1PX 0.04547 -0.10921 0.06105 -0.07587 -0.15426 11 1PY -0.09760 0.03664 0.00495 0.08259 0.01847 12 1PZ -0.06218 0.04029 -0.06732 0.12310 0.05994 13 4 C 1S 0.41938 -0.28665 0.30615 -0.28090 -0.17112 14 1PX -0.08495 -0.01518 -0.09345 -0.15816 -0.01228 15 1PY -0.06207 0.05993 0.20225 0.19543 -0.11097 16 1PZ 0.06408 -0.01559 0.07137 0.18405 -0.00840 17 5 C 1S 0.41828 -0.29889 -0.29675 -0.27862 0.17390 18 1PX -0.09035 -0.00538 0.07220 -0.13677 0.02654 19 1PY 0.05341 -0.05249 0.21303 -0.21310 -0.10775 20 1PZ 0.06395 -0.01864 -0.07053 0.18372 0.00411 21 6 C 1S 0.35063 -0.11837 -0.46912 0.36211 0.02708 22 1PX 0.03535 -0.10534 -0.05697 -0.06602 0.15103 23 1PY 0.10223 -0.04817 -0.00095 -0.09016 0.03301 24 1PZ -0.06159 0.04346 0.06617 0.12178 -0.06307 25 7 H 1S 0.11340 0.20527 -0.07608 -0.01028 -0.29377 26 8 H 1S 0.11925 0.19545 0.06990 -0.04878 0.27602 27 9 H 1S 0.12198 -0.01972 0.22138 0.21489 0.01329 28 10 H 1S 0.13938 -0.11578 0.13883 -0.19508 -0.10930 29 11 H 1S 0.13890 -0.12122 -0.13474 -0.19384 0.11276 30 12 H 1S 0.16302 -0.01387 -0.17150 0.23421 -0.05217 31 13 H 1S 0.16417 -0.00648 0.17109 0.23408 0.04733 32 14 H 1S 0.11421 0.20846 0.06670 -0.00673 0.29354 33 15 H 1S 0.11846 0.19225 -0.07887 -0.05179 -0.27599 34 16 H 1S 0.12046 -0.02942 -0.22041 0.21539 -0.01394 6 7 8 9 10 O O O O O Eigenvalues -- -0.66071 -0.62071 -0.58872 -0.53713 -0.51534 1 1 C 1S -0.14414 0.01795 -0.00431 -0.02436 0.01030 2 1PX 0.01792 -0.00085 -0.18595 0.13472 0.05933 3 1PY 0.10013 -0.07330 -0.05296 -0.20438 0.56376 4 1PZ 0.03868 -0.13388 0.43691 -0.20975 -0.04719 5 2 C 1S 0.14498 0.01352 -0.00406 -0.02424 0.01181 6 1PX -0.02790 -0.00683 -0.19075 0.11404 0.11384 7 1PY 0.09712 0.07036 0.03456 0.21661 -0.55527 8 1PZ -0.04417 -0.13350 0.43722 -0.20844 -0.04323 9 3 C 1S -0.24285 0.06259 -0.00904 -0.00375 0.03739 10 1PX 0.16377 0.00871 -0.08733 -0.25909 -0.01166 11 1PY -0.11107 0.35411 0.09604 0.03739 0.03281 12 1PZ -0.25373 -0.15169 0.14705 0.28875 0.16922 13 4 C 1S 0.27891 -0.00539 0.02499 -0.01714 -0.01129 14 1PX 0.06171 0.10859 0.19512 0.17437 0.13145 15 1PY 0.16159 0.31118 -0.02767 -0.27292 0.01191 16 1PZ -0.12182 -0.22911 -0.14405 -0.18878 -0.04607 17 5 C 1S -0.27874 -0.00338 0.02258 -0.01571 -0.01756 18 1PX -0.07863 0.14152 0.18963 0.14405 0.14900 19 1PY 0.15164 -0.29827 0.04979 0.28989 0.00175 20 1PZ 0.11989 -0.23098 -0.14257 -0.18753 -0.07067 21 6 C 1S 0.24342 0.06044 -0.00710 -0.00378 0.03151 22 1PX -0.15222 0.04641 -0.07761 -0.25430 -0.01400 23 1PY -0.13139 -0.34880 -0.10609 -0.06141 -0.08974 24 1PZ 0.25064 -0.15465 0.14745 0.28937 0.15772 25 7 H 1S -0.07884 -0.02691 0.28164 -0.05952 -0.26253 26 8 H 1S 0.12372 0.10980 -0.24537 0.20042 -0.17722 27 9 H 1S -0.19199 0.26472 0.06138 0.04348 0.02878 28 10 H 1S 0.25614 0.23822 0.14059 0.06181 0.07308 29 11 H 1S -0.25442 0.24019 0.13798 0.06240 0.08960 30 12 H 1S 0.24252 -0.15300 0.10068 0.23274 0.09796 31 13 H 1S -0.24430 -0.15160 0.09931 0.23088 0.11836 32 14 H 1S 0.07650 -0.02967 0.28219 -0.05904 -0.25957 33 15 H 1S -0.12061 0.11264 -0.24527 0.20120 -0.17454 34 16 H 1S 0.19433 0.26237 0.06286 0.04065 0.06716 11 12 13 14 15 O O O O O Eigenvalues -- -0.50794 -0.46076 -0.45476 -0.43924 -0.42901 1 1 C 1S 0.01471 0.00521 0.02060 0.00677 -0.00411 2 1PX 0.00745 0.08954 -0.29850 -0.14688 0.16928 3 1PY 0.03147 -0.00256 -0.07191 0.05454 0.01217 4 1PZ 0.03132 -0.24390 -0.18104 -0.03384 -0.39654 5 2 C 1S -0.01346 -0.00486 0.02070 0.00560 0.00407 6 1PX 0.00131 -0.09570 -0.30506 -0.14357 -0.16921 7 1PY -0.03353 -0.00857 0.04392 -0.06866 -0.00509 8 1PZ -0.03540 0.23865 -0.18729 -0.02891 0.39692 9 3 C 1S -0.04909 -0.04249 0.00005 0.00686 0.00104 10 1PX -0.10379 -0.12055 0.30822 0.03075 0.10626 11 1PY 0.48327 -0.06951 -0.00288 0.32737 0.07543 12 1PZ -0.07168 0.31261 0.23991 -0.06084 -0.19869 13 4 C 1S -0.05627 0.07584 0.02193 0.05033 -0.02075 14 1PX 0.16563 0.24303 0.31891 0.02567 -0.11082 15 1PY 0.02171 0.03210 0.13929 -0.41773 0.00724 16 1PZ -0.22747 -0.21217 0.28438 0.16846 0.12554 17 5 C 1S 0.05480 -0.07512 0.02237 0.05071 0.02032 18 1PX -0.15110 -0.24077 0.33541 -0.01739 0.10988 19 1PY 0.00173 0.00516 -0.10501 0.41794 0.01156 20 1PZ 0.22358 0.21707 0.27830 0.16549 -0.12694 21 6 C 1S 0.05285 0.04238 -0.00006 0.00673 -0.00111 22 1PX 0.05370 0.13269 0.30002 0.06055 -0.11402 23 1PY 0.48543 -0.05561 0.03489 -0.32025 0.06872 24 1PZ 0.09090 -0.30923 0.24305 -0.05914 0.19917 25 7 H 1S 0.00793 -0.17767 0.02538 0.00090 -0.30234 26 8 H 1S 0.00978 -0.18041 0.08966 -0.02756 -0.29311 27 9 H 1S 0.34220 -0.08458 -0.05560 0.27283 0.06120 28 10 H 1S 0.15787 0.27907 0.03138 -0.23116 -0.13771 29 11 H 1S -0.14942 -0.27964 0.03698 -0.22786 0.14142 30 12 H 1S 0.17009 -0.23185 0.07272 -0.17285 0.16717 31 13 H 1S -0.15918 0.23205 0.07061 -0.17596 -0.16535 32 14 H 1S -0.03702 0.17825 0.02343 0.00496 0.30232 33 15 H 1S -0.03095 0.18381 0.08394 -0.02356 0.29252 34 16 H 1S -0.33764 0.08434 -0.05677 0.27101 -0.06581 16 17 18 19 20 O O V V V Eigenvalues -- -0.33670 -0.33364 0.01637 0.03868 0.09199 1 1 C 1S 0.06927 -0.01892 0.02774 -0.04329 0.03940 2 1PX 0.46290 0.29567 0.15289 -0.53419 0.33548 3 1PY -0.06517 0.01976 -0.02025 0.02059 -0.01797 4 1PZ 0.16491 0.14189 0.06386 -0.20982 0.13699 5 2 C 1S 0.04661 0.05710 0.02523 0.04722 -0.04147 6 1PX 0.53843 0.02931 0.11307 0.53638 -0.33587 7 1PY 0.09392 0.05651 0.03045 0.07478 -0.05116 8 1PZ 0.21672 -0.01619 0.04946 0.21303 -0.13897 9 3 C 1S -0.03554 -0.05671 -0.05356 -0.01485 0.03467 10 1PX -0.04701 0.46243 0.46594 -0.06634 -0.34141 11 1PY 0.01577 0.17010 0.14024 -0.00766 -0.09822 12 1PZ -0.08868 0.26948 0.30157 -0.05144 -0.19561 13 4 C 1S 0.00542 0.00214 -0.00603 0.01523 0.05044 14 1PX 0.19748 0.34507 -0.29453 0.29304 0.33421 15 1PY 0.00507 0.05243 -0.06232 0.01566 0.01736 16 1PZ 0.14771 0.33120 -0.24741 0.23004 0.29690 17 5 C 1S 0.00513 0.00126 -0.00537 -0.01530 -0.04993 18 1PX 0.36263 -0.16942 -0.28472 -0.30965 -0.33264 19 1PY 0.00341 0.02094 0.03186 -0.01310 -0.01803 20 1PZ 0.31424 -0.18347 -0.23653 -0.24464 -0.29557 21 6 C 1S -0.06008 0.02397 -0.05269 0.01212 -0.03262 22 1PX 0.24701 -0.41552 0.47541 0.09711 0.34362 23 1PY -0.08930 0.08726 -0.09196 -0.00630 -0.06149 24 1PZ 0.08841 -0.27273 0.30067 0.07158 0.19288 25 7 H 1S 0.02542 -0.02321 0.03586 0.03421 0.00322 26 8 H 1S 0.00674 0.06970 0.03255 -0.02477 -0.00238 27 9 H 1S 0.00779 0.03516 0.00619 -0.00054 0.01778 28 10 H 1S -0.00130 -0.04328 -0.02397 -0.00844 -0.00444 29 11 H 1S -0.02716 0.03450 -0.02425 0.00655 0.00468 30 12 H 1S -0.08735 -0.01204 0.01150 0.05575 0.01291 31 13 H 1S -0.07900 -0.04093 0.01538 -0.05621 -0.01283 32 14 H 1S 0.00698 0.03476 0.03920 -0.03334 -0.00403 33 15 H 1S 0.04723 -0.05157 0.03022 0.02576 0.00178 34 16 H 1S 0.02863 -0.02378 0.00555 -0.00087 -0.01763 21 22 23 24 25 V V V V V Eigenvalues -- 0.17620 0.19503 0.20990 0.21555 0.21701 1 1 C 1S 0.00513 0.00851 -0.02412 0.10922 0.01958 2 1PX -0.00103 0.00501 0.16244 0.03023 0.01036 3 1PY 0.00625 -0.00617 0.02938 0.60257 -0.00824 4 1PZ 0.00103 -0.00360 -0.39662 0.01211 -0.05417 5 2 C 1S -0.00481 0.00819 -0.02457 -0.10585 0.01664 6 1PX 0.00018 0.00478 0.16690 -0.08919 0.00700 7 1PY 0.00650 0.00610 -0.01297 0.59922 0.02503 8 1PZ -0.00065 -0.00395 -0.40048 -0.01069 -0.05557 9 3 C 1S -0.01286 -0.10048 -0.02973 0.05033 0.13889 10 1PX -0.09668 -0.20215 -0.01658 -0.01667 0.14487 11 1PY 0.18326 0.01907 0.05253 -0.00003 -0.42497 12 1PZ -0.00284 0.30693 -0.01028 0.04443 0.00559 13 4 C 1S -0.21167 0.02001 0.03620 -0.02669 -0.25028 14 1PX -0.05045 -0.27077 -0.01304 -0.02992 0.11934 15 1PY 0.58064 0.01404 0.02387 -0.01192 -0.13935 16 1PZ 0.02580 0.29700 0.01320 0.02020 -0.11517 17 5 C 1S 0.21247 0.01671 0.03514 0.03311 -0.23955 18 1PX -0.01259 -0.26622 -0.00958 0.02841 0.09954 19 1PY 0.58231 -0.04405 -0.02442 -0.01239 0.15322 20 1PZ -0.02342 0.29592 0.01219 -0.01779 -0.11164 21 6 C 1S 0.01271 -0.09922 -0.02933 -0.05133 0.13343 22 1PX 0.07597 -0.19775 -0.00960 0.01419 0.09507 23 1PY 0.19087 -0.04139 -0.05334 -0.01064 0.43212 24 1PZ 0.00475 0.30326 -0.01213 -0.04333 0.01056 25 7 H 1S 0.00326 0.00118 0.40992 0.23278 0.03968 26 8 H 1S 0.00022 -0.01380 -0.36785 -0.22464 -0.07773 27 9 H 1S -0.24146 0.06948 -0.03212 -0.03306 0.31930 28 10 H 1S -0.08144 0.35331 -0.02027 0.05835 0.11162 29 11 H 1S 0.08192 0.35410 -0.02030 -0.06139 0.10804 30 12 H 1S -0.08620 -0.25249 0.04091 0.08017 -0.22679 31 13 H 1S 0.08567 -0.25488 0.03979 -0.07620 -0.22801 32 14 H 1S -0.00401 0.00156 0.41336 -0.23723 0.03415 33 15 H 1S -0.00015 -0.01426 -0.36503 0.22256 -0.07112 34 16 H 1S 0.24051 0.06795 -0.03184 0.02184 0.31896 26 27 28 29 30 V V V V V Eigenvalues -- 0.21988 0.22159 0.22888 0.23599 0.23732 1 1 C 1S -0.00487 0.07105 0.08382 0.03601 -0.50414 2 1PX -0.01550 -0.01755 -0.00367 -0.00979 0.09889 3 1PY -0.02351 0.11005 -0.06508 -0.02804 -0.13989 4 1PZ 0.00253 0.01613 -0.01549 0.01834 -0.08224 5 2 C 1S 0.00483 -0.07129 0.09009 -0.03962 0.51099 6 1PX 0.01746 0.00749 -0.01168 0.01283 -0.08751 7 1PY -0.02196 0.11114 0.05700 -0.02964 -0.14364 8 1PZ -0.00185 -0.01615 -0.01745 -0.01775 0.07938 9 3 C 1S -0.19477 -0.14428 0.42197 0.19661 0.05592 10 1PX -0.25412 0.01280 -0.05867 -0.05404 -0.00309 11 1PY 0.06682 0.15112 0.10621 0.36532 0.04396 12 1PZ 0.34811 -0.11463 0.13229 -0.02591 0.01639 13 4 C 1S 0.32864 0.34686 -0.01721 0.08931 0.05160 14 1PX -0.24159 0.11999 0.08135 -0.06122 0.03331 15 1PY 0.08390 -0.02762 -0.04224 -0.26408 -0.01588 16 1PZ 0.19370 -0.16807 -0.10417 0.11219 -0.05208 17 5 C 1S -0.33152 -0.35111 -0.02564 -0.09871 -0.05494 18 1PX 0.23557 -0.11739 0.07519 0.08557 -0.03446 19 1PY 0.11132 -0.03794 0.04293 -0.24959 -0.01728 20 1PZ -0.19904 0.16915 -0.10076 -0.10777 0.05531 21 6 C 1S 0.19789 0.14101 0.41431 -0.20440 -0.06353 22 1PX 0.24835 -0.02688 -0.04906 0.02195 0.00289 23 1PY 0.10383 0.15213 -0.10043 0.37162 0.04404 24 1PZ -0.34801 0.11067 0.13118 0.01786 -0.02142 25 7 H 1S -0.01415 -0.00424 -0.05899 -0.05836 0.36792 26 8 H 1S 0.00641 -0.01617 -0.09564 0.03084 -0.21895 27 9 H 1S 0.08819 -0.04166 -0.37337 -0.44678 -0.05688 28 10 H 1S -0.04765 -0.41894 -0.06456 0.14384 -0.07165 29 11 H 1S 0.04424 0.42379 -0.05900 -0.13100 0.07788 30 12 H 1S 0.21027 -0.28170 -0.33599 0.02324 0.03938 31 13 H 1S -0.21403 0.28598 -0.33691 -0.01112 -0.02982 32 14 H 1S 0.01329 0.00487 -0.05948 0.06114 -0.37359 33 15 H 1S -0.00555 0.01605 -0.09409 -0.02697 0.21054 34 16 H 1S -0.08162 0.04688 -0.35878 0.45409 0.06218 31 32 33 34 V V V V Eigenvalues -- 0.23865 0.24643 0.24650 0.24899 1 1 C 1S -0.03268 -0.11062 -0.36866 0.08421 2 1PX -0.00085 0.14850 -0.07991 0.00135 3 1PY 0.02630 0.18682 0.21757 -0.01986 4 1PZ -0.00095 -0.35249 0.28623 0.00919 5 2 C 1S -0.03666 -0.30005 -0.22804 -0.07116 6 1PX 0.00225 -0.11277 0.13262 -0.00137 7 1PY -0.02463 -0.14755 -0.23889 -0.00966 8 1PZ 0.00003 0.39157 -0.22365 -0.01009 9 3 C 1S 0.10350 0.04971 0.08036 0.32063 10 1PX 0.13880 -0.02412 -0.02497 -0.03095 11 1PY 0.13793 -0.00592 -0.02418 -0.10858 12 1PZ -0.23951 0.02967 0.04162 0.15878 13 4 C 1S -0.30906 0.01195 -0.00058 0.03453 14 1PX -0.03961 0.01814 0.03360 0.18796 15 1PY -0.24446 -0.00139 0.01169 0.05649 16 1PZ 0.11440 -0.01158 -0.02967 -0.25782 17 5 C 1S -0.30507 -0.00586 0.00885 -0.03409 18 1PX -0.06511 0.02109 0.02122 -0.19538 19 1PY 0.24671 -0.00811 0.00138 0.03516 20 1PZ 0.11380 -0.01746 -0.01118 0.25982 21 6 C 1S 0.11008 0.05021 0.06249 -0.32861 22 1PX 0.15428 -0.01629 -0.03107 0.04595 23 1PY -0.13242 0.01725 0.00756 -0.10550 24 1PZ -0.24314 0.02551 0.03726 -0.16236 25 7 H 1S 0.03251 0.42032 0.12588 -0.08312 26 8 H 1S 0.03202 0.55892 0.06920 0.04987 27 9 H 1S -0.19250 -0.03475 -0.03540 -0.10138 28 10 H 1S 0.38031 -0.02422 -0.03418 -0.25687 29 11 H 1S 0.37939 -0.01690 -0.02397 0.25844 30 12 H 1S 0.18018 -0.06820 -0.08335 0.39976 31 13 H 1S 0.17768 -0.06408 -0.10544 -0.39028 32 14 H 1S 0.03437 -0.03422 0.42890 0.07003 33 15 H 1S 0.02964 -0.13477 0.55315 -0.06292 34 16 H 1S -0.20612 -0.01777 -0.04040 0.10547 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11791 2 1PX -0.00338 1.02482 3 1PY -0.06269 0.00367 1.02833 4 1PZ -0.00457 -0.03877 0.00405 1.11773 5 2 C 1S 0.31537 0.03377 0.50586 0.02372 1.11780 6 1PX 0.07892 0.78778 0.02642 0.26707 -0.00896 7 1PY -0.50088 0.10943 -0.62460 0.02806 0.06207 8 1PZ 0.02187 0.26885 -0.00328 0.21566 -0.00430 9 3 C 1S -0.00397 -0.03586 -0.00007 -0.01529 -0.00351 10 1PX -0.00623 0.01613 0.01655 0.00654 -0.05871 11 1PY 0.00382 0.01179 0.00802 0.00501 -0.03046 12 1PZ -0.01063 -0.01748 0.00992 -0.00951 -0.04343 13 4 C 1S -0.00452 -0.01181 -0.00053 -0.00447 -0.00196 14 1PX 0.02122 0.17402 -0.00905 0.06810 0.02386 15 1PY 0.00410 0.02205 -0.00316 0.00986 0.00454 16 1PZ 0.01477 0.12760 -0.00725 0.04870 0.02579 17 5 C 1S -0.00201 -0.00051 0.00073 0.00639 -0.00455 18 1PX 0.02372 -0.00883 -0.02550 0.00047 0.02168 19 1PY -0.00193 -0.00058 0.00345 -0.00700 -0.00194 20 1PZ 0.02530 -0.00545 -0.02186 0.00371 0.01488 21 6 C 1S -0.00450 0.08067 -0.00126 0.02265 -0.00397 22 1PX -0.05811 -0.26348 0.03581 -0.10984 -0.00602 23 1PY 0.02335 0.07501 -0.00097 0.02461 -0.00431 24 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11 1PY 1.09583 12 1PZ -0.04820 1.06774 13 4 C 1S -0.24989 -0.28409 1.10244 14 1PX 0.35849 0.59291 0.05036 1.00384 15 1PY -0.03246 -0.15889 0.02656 0.02329 0.99086 16 1PZ -0.10829 0.10816 -0.03865 -0.01007 -0.02616 17 5 C 1S 0.01559 -0.00837 0.27186 0.03783 -0.47866 18 1PX 0.01550 -0.00816 -0.01285 0.27698 0.03097 19 1PY 0.01927 -0.00094 0.47994 0.06847 -0.65933 20 1PZ 0.00071 -0.00626 0.03130 0.16089 -0.01922 21 6 C 1S 0.02391 0.00904 -0.00314 -0.00466 0.00881 22 1PX -0.06806 -0.12521 -0.00073 0.00648 0.02420 23 1PY 0.01840 0.02766 -0.01579 -0.01710 0.02032 24 1PZ -0.04047 -0.11611 -0.00842 -0.00858 0.00001 25 7 H 1S -0.00943 -0.01431 0.00160 -0.00273 -0.00195 26 8 H 1S -0.00394 -0.01489 0.00164 0.02311 0.00483 27 9 H 1S 0.80288 -0.09060 -0.01375 0.01525 0.00000 28 10 H 1S 0.00438 0.01970 0.56704 0.39348 0.38434 29 11 H 1S -0.02424 -0.02065 -0.02089 -0.00805 0.02225 30 12 H 1S -0.01543 0.00279 -0.01873 -0.02381 0.02217 31 13 H 1S -0.34249 0.67275 0.00253 0.02570 -0.00579 32 14 H 1S -0.00168 -0.01687 0.00583 0.03033 0.00701 33 15 H 1S -0.00883 -0.01235 0.00152 -0.00027 0.00099 34 16 H 1S -0.00802 -0.00067 0.05104 0.00750 -0.07296 16 17 18 19 20 16 1PZ 1.04502 17 5 C 1S 0.02980 1.10232 18 1PX 0.15797 0.05252 1.00764 19 1PY 0.03391 -0.02089 -0.02117 0.98561 20 1PZ 0.22092 -0.03906 -0.01394 0.02495 1.04371 21 6 C 1S -0.01387 0.31223 -0.33159 -0.26836 0.27611 22 1PX -0.01227 0.30756 0.35672 -0.27210 0.66033 23 1PY -0.00204 0.28524 -0.31903 -0.10066 0.17849 24 1PZ -0.00674 -0.28360 0.57350 0.22045 0.11125 25 7 H 1S -0.00178 0.00551 0.02975 -0.00357 0.02613 26 8 H 1S 0.01586 0.00149 -0.00019 -0.00103 0.00114 27 9 H 1S -0.00309 0.05101 -0.00072 0.07324 0.01008 28 10 H 1S -0.58472 -0.02083 -0.00583 -0.02283 -0.00952 29 11 H 1S -0.00929 0.56694 0.43298 -0.33885 -0.58506 30 12 H 1S -0.01863 0.00250 0.02458 0.00855 -0.00408 31 13 H 1S -0.00382 -0.01865 -0.02136 -0.02449 -0.01871 32 14 H 1S 0.02732 0.00162 -0.00297 0.00163 -0.00182 33 15 H 1S 0.00119 0.00167 0.02241 -0.00235 0.01523 34 16 H 1S 0.01022 -0.01378 0.01461 0.00157 -0.00348 21 22 23 24 25 21 6 C 1S 1.12334 22 1PX -0.03445 0.99964 23 1PY -0.03229 -0.01557 1.09365 24 1PZ 0.03663 -0.03003 0.04533 1.06856 25 7 H 1S -0.00049 -0.02870 -0.00131 -0.01677 0.86156 26 8 H 1S 0.00424 -0.02138 0.00672 -0.01275 0.08414 27 9 H 1S 0.01129 -0.01157 0.00697 -0.00076 -0.00113 28 10 H 1S 0.03895 0.04858 0.02956 -0.02036 0.00115 29 11 H 1S -0.01133 -0.01556 -0.00612 0.01975 0.00037 30 12 H 1S 0.55340 -0.32930 0.30798 0.67164 0.01427 31 13 H 1S 0.00363 -0.00074 0.01558 0.00274 0.00506 32 14 H 1S 0.00434 -0.02283 0.00735 -0.01457 -0.02599 33 15 H 1S 0.00815 -0.01942 0.00197 -0.01507 -0.01016 34 16 H 1S 0.55352 -0.02616 -0.80939 -0.09421 0.00772 26 27 28 29 30 26 8 H 1S 0.85455 27 9 H 1S 0.00777 0.86176 28 10 H 1S 0.00710 -0.02080 0.86290 29 11 H 1S 0.00211 -0.01301 -0.01339 0.86310 30 12 H 1S 0.00210 -0.00076 0.00781 0.08397 0.84691 31 13 H 1S -0.00238 -0.00586 0.08382 0.00782 0.04713 32 14 H 1S -0.01039 0.00773 0.00039 0.00121 0.00493 33 15 H 1S -0.02576 -0.00145 0.00217 0.00703 -0.00264 34 16 H 1S -0.00146 0.00413 -0.01300 -0.02082 -0.00559 31 32 33 34 31 13 H 1S 0.84706 32 14 H 1S 0.01336 0.86151 33 15 H 1S 0.00203 0.08411 0.85441 34 16 H 1S -0.00089 -0.00121 0.00795 0.86153 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11791 2 1PX 0.00000 1.02482 3 1PY 0.00000 0.00000 1.02833 4 1PZ 0.00000 0.00000 0.00000 1.11773 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11780 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02439 7 1PY 0.00000 1.02757 8 1PZ 0.00000 0.00000 1.11725 9 3 C 1S 0.00000 0.00000 0.00000 1.12341 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99530 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.09583 12 1PZ 0.00000 1.06774 13 4 C 1S 0.00000 0.00000 1.10244 14 1PX 0.00000 0.00000 0.00000 1.00384 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99086 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04502 17 5 C 1S 0.00000 1.10232 18 1PX 0.00000 0.00000 1.00764 19 1PY 0.00000 0.00000 0.00000 0.98561 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04371 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12334 22 1PX 0.00000 0.99964 23 1PY 0.00000 0.00000 1.09365 24 1PZ 0.00000 0.00000 0.00000 1.06856 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86156 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85455 27 9 H 1S 0.00000 0.86176 28 10 H 1S 0.00000 0.00000 0.86290 29 11 H 1S 0.00000 0.00000 0.00000 0.86310 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84691 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.84706 32 14 H 1S 0.00000 0.86151 33 15 H 1S 0.00000 0.00000 0.85441 34 16 H 1S 0.00000 0.00000 0.00000 0.86153 Gross orbital populations: 1 1 1 C 1S 1.11791 2 1PX 1.02482 3 1PY 1.02833 4 1PZ 1.11773 5 2 C 1S 1.11780 6 1PX 1.02439 7 1PY 1.02757 8 1PZ 1.11725 9 3 C 1S 1.12341 10 1PX 0.99530 11 1PY 1.09583 12 1PZ 1.06774 13 4 C 1S 1.10244 14 1PX 1.00384 15 1PY 0.99086 16 1PZ 1.04502 17 5 C 1S 1.10232 18 1PX 1.00764 19 1PY 0.98561 20 1PZ 1.04371 21 6 C 1S 1.12334 22 1PX 0.99964 23 1PY 1.09365 24 1PZ 1.06856 25 7 H 1S 0.86156 26 8 H 1S 0.85455 27 9 H 1S 0.86176 28 10 H 1S 0.86290 29 11 H 1S 0.86310 30 12 H 1S 0.84691 31 13 H 1S 0.84706 32 14 H 1S 0.86151 33 15 H 1S 0.85441 34 16 H 1S 0.86153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288781 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.282283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142160 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139285 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285192 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 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 0.861557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861759 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846913 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.847064 0.000000 0.000000 0.000000 14 H 0.000000 0.861506 0.000000 0.000000 15 H 0.000000 0.000000 0.854410 0.000000 16 H 0.000000 0.000000 0.000000 0.861528 Mulliken atomic charges: 1 1 C -0.288781 2 C -0.287007 3 C -0.282283 4 C -0.142160 5 C -0.139285 6 C -0.285192 7 H 0.138443 8 H 0.145450 9 H 0.138241 10 H 0.137096 11 H 0.136899 12 H 0.153087 13 H 0.152936 14 H 0.138494 15 H 0.145590 16 H 0.138472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004748 2 C -0.003063 3 C 0.008894 4 C -0.005064 5 C -0.002386 6 C 0.006367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.288781 2 C -0.287007 3 C -0.282283 4 C -0.142160 5 C -0.139285 6 C -0.285192 7 H 0.138443 8 H 0.145450 9 H 0.138241 10 H 0.137096 11 H 0.136899 12 H 0.153087 13 H 0.152936 14 H 0.138494 15 H 0.145590 16 H 0.138472 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004748 2 C -0.003063 3 C 0.008894 4 C -0.005064 5 C -0.002386 6 C 0.006367 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2996 Y= -0.0032 Z= 0.1284 Tot= 0.3259 N-N= 1.435565120787D+02 E-N=-2.450892117184D+02 KE=-2.102288390250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058463 -1.073234 2 O -0.958289 -0.974897 3 O -0.933696 -0.943610 4 O -0.805255 -0.816423 5 O -0.752476 -0.778653 6 O -0.660709 -0.681702 7 O -0.620713 -0.612109 8 O -0.588717 -0.586109 9 O -0.537135 -0.502433 10 O -0.515339 -0.490843 11 O -0.507937 -0.505121 12 O -0.460759 -0.479475 13 O -0.454762 -0.446870 14 O -0.439239 -0.446977 15 O -0.429007 -0.459809 16 O -0.336704 -0.356234 17 O -0.333640 -0.356942 18 V 0.016370 -0.262748 19 V 0.038685 -0.252032 20 V 0.091986 -0.219924 21 V 0.176197 -0.176111 22 V 0.195027 -0.201804 23 V 0.209903 -0.237622 24 V 0.215550 -0.162011 25 V 0.217007 -0.196483 26 V 0.219878 -0.165132 27 V 0.221587 -0.241221 28 V 0.228882 -0.244815 29 V 0.235990 -0.196252 30 V 0.237316 -0.234675 31 V 0.238653 -0.203066 32 V 0.246427 -0.208732 33 V 0.246502 -0.218549 34 V 0.248993 -0.209176 Total kinetic energy from orbitals=-2.102288390250D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.747 -0.792 56.592 -12.772 -0.680 26.085 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 0.018370454 -0.006085976 -0.007156307 2 6 0.018405711 0.008150777 -0.007548635 3 6 -0.018493408 -0.008132174 0.007511476 4 6 0.000050665 -0.000061928 -0.000006405 5 6 -0.000014553 0.000039664 -0.000019674 6 6 -0.018332557 0.006160992 0.007098266 7 1 -0.000010454 -0.000004962 0.000012126 8 1 -0.000013389 -0.000002087 0.000032510 9 1 0.000018882 -0.000015278 -0.000009199 10 1 -0.000015227 -0.000002608 0.000029364 11 1 0.000032019 -0.000005494 0.000016676 12 1 -0.000007512 -0.000003119 0.000012294 13 1 0.000005890 -0.000017791 -0.000016974 14 1 0.000004927 -0.000005072 0.000024822 15 1 -0.000015150 0.000005022 0.000018542 16 1 0.000013700 -0.000019966 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.018493408 RMS 0.006084329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005680895 RMS 0.001164883 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00630 0.00082 0.00349 0.00388 0.00518 Eigenvalues --- 0.00576 0.00746 0.00888 0.01050 0.01069 Eigenvalues --- 0.01157 0.01246 0.01285 0.01423 0.01772 Eigenvalues --- 0.02024 0.02163 0.02440 0.02534 0.03359 Eigenvalues --- 0.03891 0.04327 0.04795 0.04983 0.05697 Eigenvalues --- 0.06159 0.07511 0.07803 0.18192 0.18514 Eigenvalues --- 0.20973 0.21038 0.21367 0.21698 0.22986 Eigenvalues --- 0.23058 0.26172 0.27159 0.35374 0.45592 Eigenvalues --- 0.47446 0.65533 Eigenvectors required to have negative eigenvalues: R8 R3 R11 R7 R18 1 0.33435 0.32813 0.28147 0.28136 0.18267 R9 R2 R25 D55 D77 1 0.18251 0.18056 0.18050 -0.17337 0.17038 RFO step: Lambda0=1.116109878D-02 Lambda=-1.72783667D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.01446771 RMS(Int)= 0.00044271 Iteration 2 RMS(Cart)= 0.00032117 RMS(Int)= 0.00024115 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56018 -0.00130 0.00000 0.01552 0.01548 2.57567 R2 5.22102 0.00254 0.00000 -0.05805 -0.05797 5.16306 R3 4.20013 0.00539 0.00000 -0.10321 -0.10335 4.09678 R4 2.04505 -0.00085 0.00000 -0.00076 -0.00066 2.04440 R5 4.38318 0.00282 0.00000 0.01001 0.00986 4.39304 R6 2.04619 -0.00085 0.00000 -0.00032 -0.00030 2.04589 R7 5.06268 0.00266 0.00000 -0.13624 -0.13640 4.92628 R8 4.16641 0.00568 0.00000 -0.09582 -0.09598 4.07043 R9 5.20529 0.00259 0.00000 -0.05512 -0.05507 5.15022 R10 2.04689 -0.00092 0.00000 -0.00042 -0.00037 2.04652 R11 5.01929 0.00285 0.00000 -0.12165 -0.12178 4.89751 R12 4.37587 0.00293 0.00000 0.00992 0.00975 4.38562 R13 2.04570 -0.00088 0.00000 -0.00069 -0.00058 2.04511 R14 2.56223 -0.00045 0.00000 0.01352 0.01340 2.57563 R15 4.51407 0.00298 0.00000 -0.02206 -0.02196 4.49210 R16 2.04458 -0.00149 0.00000 -0.00149 -0.00144 2.04314 R17 2.05045 0.00009 0.00000 0.00058 0.00113 2.05157 R18 4.51123 0.00326 0.00000 -0.03523 -0.03533 4.47590 R19 2.72456 0.00138 0.00000 -0.01893 -0.01890 2.70567 R20 5.14946 0.00087 0.00000 0.00819 0.00827 5.15773 R21 2.06021 -0.00001 0.00000 -0.00051 -0.00051 2.05970 R22 2.56111 -0.00035 0.00000 0.01352 0.01338 2.57449 R23 2.06049 -0.00003 0.00000 -0.00057 -0.00057 2.05992 R24 5.15435 0.00088 0.00000 0.00761 0.00767 5.16202 R25 4.53357 0.00309 0.00000 -0.04070 -0.04078 4.49279 R26 2.04970 0.00011 0.00000 0.00063 0.00125 2.05095 R27 4.52709 0.00294 0.00000 -0.02546 -0.02536 4.50173 R28 2.04426 -0.00143 0.00000 -0.00150 -0.00143 2.04283 A1 1.58607 0.00023 0.00000 -0.00399 -0.00401 1.58206 A2 1.91782 0.00021 0.00000 0.00118 0.00106 1.91888 A3 2.13394 0.00060 0.00000 -0.00567 -0.00626 2.12768 A4 1.72853 0.00041 0.00000 -0.00268 -0.00225 1.72628 A5 2.12936 -0.00012 0.00000 -0.00897 -0.00958 2.11978 A6 2.32198 -0.00023 0.00000 0.01461 0.01480 2.33678 A7 2.00152 -0.00101 0.00000 0.03577 0.03593 2.03745 A8 0.85672 -0.00063 0.00000 0.00854 0.00837 0.86509 A9 0.80598 -0.00053 0.00000 0.01707 0.01726 0.82323 A10 1.21581 -0.00037 0.00000 0.02748 0.02748 1.24329 A11 1.99230 -0.00016 0.00000 -0.00107 -0.00217 1.99013 A12 1.30170 -0.00062 0.00000 0.02017 0.02018 1.32188 A13 1.96062 -0.00116 0.00000 0.03834 0.03813 1.99875 A14 0.72727 -0.00069 0.00000 0.01610 0.01579 0.74306 A15 1.26939 -0.00041 0.00000 0.02269 0.02273 1.29212 A16 1.91689 0.00025 0.00000 0.00305 0.00295 1.91984 A17 1.58705 0.00027 0.00000 -0.00227 -0.00231 1.58474 A18 2.12798 0.00003 0.00000 -0.00851 -0.00915 2.11883 A19 2.32569 -0.00023 0.00000 0.01500 0.01517 2.34086 A20 1.72298 0.00045 0.00000 -0.00018 0.00018 1.72316 A21 2.13266 0.00060 0.00000 -0.00582 -0.00643 2.12623 A22 0.81075 -0.00056 0.00000 0.01583 0.01600 0.82675 A23 0.85916 -0.00066 0.00000 0.00817 0.00801 0.86718 A24 2.00725 -0.00106 0.00000 0.03497 0.03514 2.04238 A25 1.27701 -0.00051 0.00000 0.02197 0.02204 1.29905 A26 1.97219 -0.00129 0.00000 0.03606 0.03591 2.00810 A27 1.99197 -0.00028 0.00000 -0.00219 -0.00324 1.98873 A28 0.73306 -0.00074 0.00000 0.01404 0.01378 0.74684 A29 1.30109 -0.00065 0.00000 0.02006 0.02009 1.32118 A30 1.22205 -0.00039 0.00000 0.02665 0.02667 1.24872 A31 2.12819 0.00105 0.00000 -0.00339 -0.00352 2.12467 A32 2.14679 -0.00027 0.00000 -0.00694 -0.00756 2.13923 A33 2.18730 -0.00165 0.00000 0.01497 0.01490 2.20220 A34 1.50985 -0.00037 0.00000 -0.02423 -0.02415 1.48570 A35 1.88697 -0.00166 0.00000 0.05214 0.05213 1.93910 A36 0.78086 -0.00101 0.00000 0.00441 0.00419 0.78505 A37 1.97701 0.00000 0.00000 0.00010 -0.00004 1.97697 A38 1.53690 -0.00065 0.00000 -0.02028 -0.02018 1.51672 A39 1.16280 -0.00060 0.00000 0.04598 0.04597 1.20876 A40 1.56035 -0.00029 0.00000 0.00128 0.00131 1.56166 A41 2.13895 -0.00027 0.00000 -0.00050 -0.00067 2.13829 A42 2.12039 0.00076 0.00000 -0.00693 -0.00717 2.11322 A43 2.11113 -0.00060 0.00000 -0.00651 -0.00632 2.10481 A44 1.77118 -0.00043 0.00000 -0.00195 -0.00217 1.76902 A45 2.03919 -0.00008 0.00000 0.01139 0.01138 2.05056 A46 1.74114 0.00006 0.00000 -0.00268 -0.00254 1.73860 A47 1.54971 -0.00021 0.00000 0.00498 0.00501 1.55472 A48 2.14647 -0.00029 0.00000 -0.00359 -0.00378 2.14269 A49 2.12102 0.00074 0.00000 -0.00713 -0.00735 2.11368 A50 2.03893 -0.00008 0.00000 0.01140 0.01140 2.05032 A51 1.76158 -0.00038 0.00000 0.00207 0.00183 1.76341 A52 2.11116 -0.00058 0.00000 -0.00637 -0.00623 2.10493 A53 1.74970 0.00002 0.00000 -0.00607 -0.00593 1.74377 A54 2.17774 -0.00154 0.00000 0.01736 0.01731 2.19505 A55 2.14873 -0.00029 0.00000 -0.00705 -0.00774 2.14099 A56 2.12915 0.00097 0.00000 -0.00346 -0.00360 2.12555 A57 1.15003 -0.00054 0.00000 0.04925 0.04919 1.19922 A58 0.77746 -0.00093 0.00000 0.00549 0.00525 0.78271 A59 1.54790 -0.00064 0.00000 -0.02476 -0.02466 1.52324 A60 1.87281 -0.00154 0.00000 0.05612 0.05610 1.92891 A61 1.97686 0.00002 0.00000 0.00063 0.00054 1.97740 A62 1.51639 -0.00033 0.00000 -0.02896 -0.02886 1.48753 D1 -0.39553 0.00034 0.00000 -0.00658 -0.00668 -0.40221 D2 -0.00014 -0.00001 0.00000 -0.00037 -0.00037 -0.00052 D3 1.31433 -0.00064 0.00000 0.03420 0.03415 1.34848 D4 -0.37445 0.00030 0.00000 -0.00246 -0.00239 -0.37683 D5 -0.85238 0.00067 0.00000 -0.00828 -0.00807 -0.86045 D6 -2.10591 0.00088 0.00000 -0.03994 -0.03986 -2.14578 D7 -0.00368 0.00001 0.00000 -0.00015 -0.00014 -0.00382 D8 0.39171 -0.00034 0.00000 0.00606 0.00616 0.39787 D9 1.70618 -0.00097 0.00000 0.04063 0.04069 1.74687 D10 0.01740 -0.00003 0.00000 0.00397 0.00415 0.02155 D11 -0.46053 0.00034 0.00000 -0.00185 -0.00154 -0.46207 D12 -1.71406 0.00055 0.00000 -0.03351 -0.03333 -1.74739 D13 1.70288 -0.00052 0.00000 0.03278 0.03261 1.73549 D14 2.09827 -0.00086 0.00000 0.03899 0.03891 2.13718 D15 -2.87044 -0.00149 0.00000 0.07356 0.07344 -2.79700 D16 1.72397 -0.00055 0.00000 0.03690 0.03690 1.76087 D17 1.24603 -0.00019 0.00000 0.03108 0.03121 1.27725 D18 -0.00750 0.00003 0.00000 -0.00058 -0.00058 -0.00807 D19 0.45338 -0.00031 0.00000 0.00166 0.00133 0.45472 D20 0.84877 -0.00065 0.00000 0.00786 0.00764 0.85641 D21 2.16324 -0.00129 0.00000 0.04244 0.04216 2.20541 D22 0.47447 -0.00034 0.00000 0.00578 0.00562 0.48009 D23 -0.00347 0.00002 0.00000 -0.00004 -0.00006 -0.00353 D24 -1.25700 0.00024 0.00000 -0.03170 -0.03185 -1.28885 D25 -1.70357 0.00095 0.00000 -0.04144 -0.04149 -1.74506 D26 -1.30819 0.00060 0.00000 -0.03524 -0.03518 -1.34337 D27 0.00629 -0.00003 0.00000 -0.00066 -0.00066 0.00563 D28 -1.68249 0.00091 0.00000 -0.03732 -0.03720 -1.71969 D29 -2.16042 0.00128 0.00000 -0.04314 -0.04288 -2.20331 D30 2.86923 0.00149 0.00000 -0.07480 -0.07467 2.79456 D31 -0.02797 0.00003 0.00000 -0.00469 -0.00485 -0.03282 D32 0.36742 -0.00032 0.00000 0.00152 0.00145 0.36887 D33 1.68189 -0.00095 0.00000 0.03609 0.03598 1.71787 D34 -0.00688 -0.00001 0.00000 -0.00056 -0.00056 -0.00745 D35 -0.48482 0.00036 0.00000 -0.00638 -0.00625 -0.49107 D36 -1.73835 0.00057 0.00000 -0.03805 -0.03804 -1.77639 D37 0.00027 0.00002 0.00000 0.00071 0.00071 0.00098 D38 -2.12248 0.00038 0.00000 -0.01591 -0.01585 -2.13833 D39 -2.20729 -0.00044 0.00000 -0.00323 -0.00295 -2.21023 D40 1.95315 -0.00008 0.00000 -0.01986 -0.01951 1.93363 D41 -1.76642 -0.00042 0.00000 0.00211 0.00151 -1.76491 D42 2.39402 -0.00005 0.00000 -0.01451 -0.01506 2.37896 D43 -2.76875 -0.00001 0.00000 -0.00910 -0.00914 -2.77789 D44 1.39168 0.00035 0.00000 -0.02573 -0.02571 1.36598 D45 0.00027 0.00002 0.00000 0.00072 0.00071 0.00099 D46 2.12844 -0.00040 0.00000 0.01569 0.01565 2.14409 D47 2.76564 0.00003 0.00000 0.01014 0.01020 2.77584 D48 -1.38938 -0.00038 0.00000 0.02511 0.02513 -1.36424 D49 1.75835 0.00048 0.00000 0.00126 0.00178 1.76013 D50 -2.39667 0.00007 0.00000 0.01623 0.01671 -2.37996 D51 2.20900 0.00049 0.00000 0.00540 0.00515 2.21415 D52 -1.94602 0.00007 0.00000 0.02037 0.02008 -1.92594 D53 -2.98803 0.00138 0.00000 0.02849 0.02838 -2.95965 D54 -0.02084 0.00195 0.00000 0.01543 0.01550 -0.00534 D55 0.43730 -0.00209 0.00000 0.07405 0.07389 0.51118 D56 -2.87870 -0.00152 0.00000 0.06099 0.06100 -2.81770 D57 -1.01359 -0.00017 0.00000 0.00782 0.00754 -1.00605 D58 1.95360 0.00040 0.00000 -0.00524 -0.00534 1.94826 D59 1.94399 -0.00055 0.00000 0.00102 0.00135 1.94533 D60 -0.00013 -0.00001 0.00000 -0.00035 -0.00036 -0.00049 D61 -0.76317 -0.00099 0.00000 0.01728 0.01717 -0.74600 D62 2.21354 -0.00051 0.00000 0.00251 0.00245 2.21599 D63 0.33728 -0.00028 0.00000 0.00431 0.00421 0.34148 D64 0.76240 0.00101 0.00000 -0.01888 -0.01876 0.74364 D65 -0.00064 0.00003 0.00000 -0.00124 -0.00123 -0.00186 D66 2.97607 0.00051 0.00000 -0.01601 -0.01595 2.96012 D67 1.09981 0.00074 0.00000 -0.01421 -0.01419 1.08561 D68 -0.33970 0.00030 0.00000 -0.00481 -0.00473 -0.34442 D69 -1.10273 -0.00068 0.00000 0.01282 0.01280 -1.08992 D70 1.87398 -0.00020 0.00000 -0.00195 -0.00192 1.87206 D71 -0.00229 0.00003 0.00000 -0.00015 -0.00016 -0.00245 D72 -2.21165 0.00052 0.00000 -0.00471 -0.00464 -2.21629 D73 -2.97468 -0.00046 0.00000 0.01292 0.01289 -2.96179 D74 0.00203 0.00001 0.00000 -0.00185 -0.00183 0.00020 D75 -1.87424 0.00025 0.00000 -0.00005 -0.00007 -1.87431 D76 1.00002 0.00025 0.00000 -0.00359 -0.00327 0.99675 D77 -0.42950 0.00201 0.00000 -0.07501 -0.07483 -0.50433 D78 2.98330 -0.00127 0.00000 -0.02883 -0.02871 2.95459 D79 -1.96992 -0.00030 0.00000 0.01014 0.01028 -1.95964 D80 2.88375 0.00146 0.00000 -0.06128 -0.06129 2.82246 D81 0.01336 -0.00182 0.00000 -0.01510 -0.01516 -0.00180 D82 1.06769 0.00101 0.00000 -0.02118 -0.02169 1.04600 Item Value Threshold Converged? Maximum Force 0.005681 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.080920 0.001800 NO RMS Displacement 0.014492 0.001200 NO Predicted change in Energy= 3.942215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439857 0.750680 -0.244437 2 6 0 1.504175 -0.610785 -0.243363 3 6 0 -0.336160 -1.434611 0.514328 4 6 0 -1.215650 -0.777350 -0.293251 5 6 0 -1.290064 0.652490 -0.295919 6 6 0 -0.485826 1.400604 0.510032 7 1 0 1.890828 1.345045 0.538986 8 1 0 1.344249 -1.183920 -1.148222 9 1 0 -0.151272 -2.494745 0.409962 10 1 0 -1.755701 -1.310687 -1.075482 11 1 0 -1.882684 1.123775 -1.080090 12 1 0 -0.111682 1.039124 1.462532 13 1 0 -0.005884 -1.033390 1.467515 14 1 0 2.015973 -1.157299 0.538048 15 1 0 1.221729 1.305239 -1.148312 16 1 0 -0.407994 2.473121 0.399336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362984 0.000000 3 C 2.916412 2.153978 0.000000 4 C 3.064144 2.725377 1.362967 0.000000 5 C 2.732171 3.066985 2.433603 1.431778 0.000000 6 C 2.167920 2.928035 2.839166 2.433390 1.362361 7 H 1.081848 2.141690 3.561821 3.853231 3.360770 8 H 2.137439 1.082973 2.377119 2.729351 3.322413 9 H 3.673243 2.591650 1.081185 2.139359 3.420557 10 H 3.892487 3.436434 2.134935 1.089948 2.163007 11 H 3.446272 3.896103 3.388103 2.162943 1.090060 12 H 2.324697 2.871110 2.658731 2.757009 2.151795 13 H 2.864237 2.320771 1.085646 2.151602 2.756993 14 H 2.141162 1.082228 2.368543 3.358393 3.860145 15 H 1.082639 2.137722 3.563450 3.318000 2.731623 16 H 2.606876 3.685096 3.910084 3.420168 2.139188 6 7 8 9 10 6 C 0.000000 7 H 2.377480 0.000000 8 H 3.574737 3.088864 0.000000 9 H 3.910970 4.350955 2.526417 0.000000 10 H 3.387850 4.791304 3.103393 2.486510 0.000000 11 H 2.134557 4.112148 3.967769 4.279221 2.437775 12 H 1.085315 2.226336 3.725278 3.687507 3.829612 13 H 2.659219 3.180666 2.947473 1.809728 3.099288 14 H 3.578079 2.505471 1.815332 2.549926 4.105183 15 H 2.382214 1.815559 2.492173 4.330501 3.964021 16 H 1.081021 2.564497 4.340420 4.974507 4.278856 11 12 13 14 15 11 H 0.000000 12 H 3.099765 0.000000 13 H 3.829625 2.075219 0.000000 14 H 4.798040 3.194661 2.228714 0.000000 15 H 3.110461 2.943690 3.717361 3.088483 0.000000 16 H 2.486795 1.809568 3.687590 4.367471 2.532817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450372 -0.733825 -0.253371 2 6 0 -1.498590 0.628305 -0.253100 3 6 0 0.347068 1.430609 0.514673 4 6 0 1.223253 0.762679 -0.287729 5 6 0 1.280766 -0.667942 -0.289514 6 6 0 0.463215 -1.406179 0.512138 7 1 0 -1.912741 -1.322510 0.527693 8 1 0 -1.326808 1.199156 -1.157230 9 1 0 0.175321 2.492815 0.408924 10 1 0 1.773965 1.289287 -1.067079 11 1 0 1.872173 -1.146507 -1.070183 12 1 0 0.088019 -1.039928 1.462400 13 1 0 0.006713 1.033694 1.466116 14 1 0 -2.008276 1.181138 0.525240 15 1 0 -1.233737 -1.291278 -1.155824 16 1 0 0.373329 -2.477744 0.401354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669424 3.8339902 2.4349717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9494206176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.111386206652 A.U. after 12 cycles Convg = 0.8394D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013556459 -0.002650157 -0.005309755 2 6 0.013901537 0.004111532 -0.005553487 3 6 -0.011479098 -0.006036706 0.006133986 4 6 -0.001385347 0.001570391 -0.000887455 5 6 -0.001260362 -0.001762362 -0.000872271 6 6 -0.011393294 0.004849412 0.005834039 7 1 0.000010858 0.000061906 0.000526731 8 1 -0.000359874 -0.000201806 -0.000300177 9 1 -0.000662479 -0.000749045 0.000280934 10 1 -0.000070985 0.000280241 -0.000150433 11 1 -0.000016887 -0.000290050 -0.000155777 12 1 0.000127454 -0.000104924 -0.000067728 13 1 0.000140274 0.000116961 -0.000081557 14 1 -0.000010879 -0.000055734 0.000569576 15 1 -0.000345682 0.000209133 -0.000286192 16 1 -0.000751694 0.000651209 0.000319568 ------------------------------------------------------------------- Cartesian Forces: Max 0.013901537 RMS 0.004250955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003842575 RMS 0.000828926 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01162 0.00082 0.00350 0.00388 0.00519 Eigenvalues --- 0.00576 0.00746 0.00888 0.01063 0.01086 Eigenvalues --- 0.01156 0.01246 0.01333 0.01424 0.01768 Eigenvalues --- 0.02039 0.02162 0.02440 0.02535 0.03358 Eigenvalues --- 0.03890 0.04326 0.04793 0.04982 0.05696 Eigenvalues --- 0.06155 0.07505 0.07797 0.18176 0.18499 Eigenvalues --- 0.20962 0.21033 0.21360 0.21685 0.22979 Eigenvalues --- 0.23049 0.26168 0.27159 0.35237 0.45585 Eigenvalues --- 0.47420 0.65435 Eigenvectors required to have negative eigenvalues: R8 R3 R11 R7 R18 1 0.33691 0.33181 0.26326 0.26299 0.17724 R25 R9 D55 R2 D77 1 0.17565 0.17541 -0.17518 0.17421 0.17278 RFO step: Lambda0=5.711534972D-03 Lambda=-5.78345260D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01305494 RMS(Int)= 0.00052770 Iteration 2 RMS(Cart)= 0.00035049 RMS(Int)= 0.00033167 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00033167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57567 0.00102 0.00000 0.02383 0.02370 2.59936 R2 5.16306 0.00215 0.00000 -0.05487 -0.05475 5.10830 R3 4.09678 0.00365 0.00000 -0.11722 -0.11744 3.97933 R4 2.04440 -0.00020 0.00000 0.00070 0.00089 2.04528 R5 4.39304 0.00193 0.00000 -0.00137 -0.00158 4.39146 R6 2.04589 -0.00036 0.00000 0.00044 0.00048 2.04637 R7 4.92628 0.00233 0.00000 -0.11671 -0.11680 4.80948 R8 4.07043 0.00384 0.00000 -0.10814 -0.10838 3.96205 R9 5.15022 0.00220 0.00000 -0.05025 -0.05016 5.10005 R10 2.04652 -0.00041 0.00000 0.00041 0.00048 2.04701 R11 4.89751 0.00245 0.00000 -0.10170 -0.10180 4.79571 R12 4.38562 0.00200 0.00000 -0.00064 -0.00085 4.38477 R13 2.04511 -0.00023 0.00000 0.00067 0.00087 2.04599 R14 2.57563 0.00097 0.00000 0.02083 0.02080 2.59644 R15 4.49210 0.00206 0.00000 -0.02625 -0.02618 4.46592 R16 2.04314 -0.00070 0.00000 0.00061 0.00066 2.04380 R17 2.05157 -0.00007 0.00000 0.00073 0.00129 2.05286 R18 4.47590 0.00222 0.00000 -0.03290 -0.03306 4.44283 R19 2.70567 -0.00005 0.00000 -0.02816 -0.02803 2.67764 R20 5.15773 0.00086 0.00000 0.01958 0.01967 5.17740 R21 2.05970 0.00001 0.00000 -0.00064 -0.00064 2.05907 R22 2.57449 0.00106 0.00000 0.02085 0.02078 2.59527 R23 2.05992 0.00000 0.00000 -0.00068 -0.00068 2.05923 R24 5.16202 0.00088 0.00000 0.01819 0.01827 5.18029 R25 4.49279 0.00211 0.00000 -0.03956 -0.03969 4.45310 R26 2.05095 -0.00007 0.00000 0.00084 0.00149 2.05244 R27 4.50173 0.00202 0.00000 -0.02992 -0.02986 4.47187 R28 2.04283 -0.00067 0.00000 0.00055 0.00058 2.04342 A1 1.58206 -0.00012 0.00000 -0.00504 -0.00505 1.57701 A2 1.91888 0.00005 0.00000 0.00081 0.00067 1.91956 A3 2.12768 0.00044 0.00000 -0.01174 -0.01246 2.11522 A4 1.72628 0.00021 0.00000 -0.00283 -0.00242 1.72385 A5 2.11978 -0.00007 0.00000 -0.01122 -0.01205 2.10774 A6 2.33678 -0.00027 0.00000 0.01185 0.01202 2.34880 A7 2.03745 -0.00050 0.00000 0.04381 0.04403 2.08148 A8 0.86509 -0.00024 0.00000 0.00944 0.00922 0.87431 A9 0.82323 -0.00016 0.00000 0.01620 0.01631 0.83954 A10 1.24329 -0.00030 0.00000 0.03272 0.03282 1.27612 A11 1.99013 -0.00003 0.00000 -0.00052 -0.00214 1.98799 A12 1.32188 -0.00043 0.00000 0.02843 0.02862 1.35050 A13 1.99875 -0.00083 0.00000 0.04293 0.04281 2.04156 A14 0.74306 -0.00048 0.00000 0.01389 0.01359 0.75665 A15 1.29212 -0.00031 0.00000 0.02846 0.02860 1.32072 A16 1.91984 0.00006 0.00000 0.00144 0.00133 1.92117 A17 1.58474 -0.00010 0.00000 -0.00479 -0.00482 1.57992 A18 2.11883 -0.00001 0.00000 -0.01121 -0.01201 2.10682 A19 2.34086 -0.00028 0.00000 0.01091 0.01104 2.35190 A20 1.72316 0.00023 0.00000 -0.00111 -0.00077 1.72239 A21 2.12623 0.00045 0.00000 -0.01168 -0.01236 2.11387 A22 0.82675 -0.00019 0.00000 0.01468 0.01477 0.84152 A23 0.86718 -0.00026 0.00000 0.00883 0.00863 0.87580 A24 2.04238 -0.00055 0.00000 0.04263 0.04285 2.08523 A25 1.29905 -0.00036 0.00000 0.02694 0.02713 1.32618 A26 2.00810 -0.00090 0.00000 0.03999 0.03993 2.04803 A27 1.98873 -0.00007 0.00000 -0.00076 -0.00226 1.98647 A28 0.74684 -0.00051 0.00000 0.01196 0.01170 0.75854 A29 1.32118 -0.00045 0.00000 0.02878 0.02897 1.35015 A30 1.24872 -0.00032 0.00000 0.03141 0.03154 1.28026 A31 2.12467 0.00062 0.00000 -0.00920 -0.00955 2.11512 A32 2.13923 -0.00015 0.00000 -0.00987 -0.01093 2.12830 A33 2.20220 -0.00120 0.00000 0.01999 0.01983 2.22203 A34 1.48570 -0.00010 0.00000 -0.00759 -0.00748 1.47822 A35 1.93910 -0.00104 0.00000 0.05327 0.05329 1.99239 A36 0.78505 -0.00055 0.00000 0.00547 0.00516 0.79021 A37 1.97697 0.00013 0.00000 -0.00017 -0.00102 1.97596 A38 1.51672 -0.00025 0.00000 -0.00266 -0.00244 1.51428 A39 1.20876 -0.00043 0.00000 0.04522 0.04535 1.25412 A40 1.56166 0.00008 0.00000 0.00311 0.00313 1.56480 A41 2.13829 -0.00017 0.00000 0.00610 0.00580 2.14408 A42 2.11322 0.00069 0.00000 -0.00853 -0.00879 2.10443 A43 2.10481 -0.00033 0.00000 -0.00606 -0.00575 2.09906 A44 1.76902 0.00000 0.00000 -0.00128 -0.00159 1.76743 A45 2.05056 -0.00027 0.00000 0.01313 0.01305 2.06362 A46 1.73860 0.00003 0.00000 0.00505 0.00519 1.74379 A47 1.55472 0.00014 0.00000 0.00672 0.00674 1.56146 A48 2.14269 -0.00018 0.00000 0.00298 0.00265 2.14534 A49 2.11368 0.00068 0.00000 -0.00867 -0.00890 2.10477 A50 2.05032 -0.00028 0.00000 0.01310 0.01304 2.06336 A51 1.76341 0.00004 0.00000 0.00245 0.00212 1.76553 A52 2.10493 -0.00033 0.00000 -0.00603 -0.00576 2.09917 A53 1.74377 0.00000 0.00000 0.00155 0.00170 1.74547 A54 2.19505 -0.00114 0.00000 0.02249 0.02235 2.21740 A55 2.14099 -0.00018 0.00000 -0.01013 -0.01129 2.12970 A56 2.12555 0.00059 0.00000 -0.00910 -0.00947 2.11608 A57 1.19922 -0.00039 0.00000 0.04909 0.04918 1.24840 A58 0.78271 -0.00050 0.00000 0.00646 0.00613 0.78884 A59 1.52324 -0.00023 0.00000 -0.00711 -0.00688 1.51635 A60 1.92891 -0.00096 0.00000 0.05767 0.05768 1.98659 A61 1.97740 0.00014 0.00000 0.00024 -0.00059 1.97681 A62 1.48753 -0.00008 0.00000 -0.01141 -0.01130 1.47622 D1 -0.40221 0.00007 0.00000 -0.00646 -0.00653 -0.40874 D2 -0.00052 -0.00001 0.00000 -0.00019 -0.00019 -0.00071 D3 1.34848 -0.00071 0.00000 0.03687 0.03682 1.38530 D4 -0.37683 0.00010 0.00000 -0.00231 -0.00214 -0.37898 D5 -0.86045 0.00031 0.00000 -0.00840 -0.00814 -0.86860 D6 -2.14578 0.00056 0.00000 -0.04497 -0.04478 -2.19056 D7 -0.00382 0.00001 0.00000 0.00060 0.00062 -0.00320 D8 0.39787 -0.00006 0.00000 0.00687 0.00695 0.40482 D9 1.74687 -0.00076 0.00000 0.04393 0.04397 1.79084 D10 0.02155 0.00004 0.00000 0.00475 0.00501 0.02656 D11 -0.46207 0.00025 0.00000 -0.00134 -0.00099 -0.46306 D12 -1.74739 0.00051 0.00000 -0.03791 -0.03763 -1.78502 D13 1.73549 -0.00047 0.00000 0.03962 0.03936 1.77485 D14 2.13718 -0.00054 0.00000 0.04589 0.04570 2.18288 D15 -2.79700 -0.00124 0.00000 0.08295 0.08271 -2.71429 D16 1.76087 -0.00043 0.00000 0.04377 0.04375 1.80462 D17 1.27725 -0.00023 0.00000 0.03768 0.03775 1.31500 D18 -0.00807 0.00003 0.00000 0.00111 0.00111 -0.00697 D19 0.45472 -0.00023 0.00000 0.00252 0.00216 0.45688 D20 0.85641 -0.00030 0.00000 0.00878 0.00850 0.86490 D21 2.20541 -0.00100 0.00000 0.04585 0.04551 2.25092 D22 0.48009 -0.00019 0.00000 0.00666 0.00655 0.48664 D23 -0.00353 0.00002 0.00000 0.00058 0.00055 -0.00298 D24 -1.28885 0.00027 0.00000 -0.03599 -0.03609 -1.32494 D25 -1.74506 0.00074 0.00000 -0.04516 -0.04517 -1.79023 D26 -1.34337 0.00067 0.00000 -0.03889 -0.03883 -1.38220 D27 0.00563 -0.00003 0.00000 -0.00183 -0.00182 0.00381 D28 -1.71969 0.00077 0.00000 -0.04101 -0.04078 -1.76047 D29 -2.20331 0.00098 0.00000 -0.04710 -0.04678 -2.25009 D30 2.79456 0.00124 0.00000 -0.08367 -0.08342 2.71114 D31 -0.03282 -0.00003 0.00000 -0.00315 -0.00338 -0.03620 D32 0.36887 -0.00010 0.00000 0.00312 0.00296 0.37183 D33 1.71787 -0.00080 0.00000 0.04019 0.03997 1.75784 D34 -0.00745 0.00000 0.00000 0.00100 0.00101 -0.00644 D35 -0.49107 0.00021 0.00000 -0.00508 -0.00499 -0.49606 D36 -1.77639 0.00047 0.00000 -0.04165 -0.04163 -1.81802 D37 0.00098 0.00001 0.00000 0.00037 0.00037 0.00136 D38 -2.13833 0.00033 0.00000 -0.02227 -0.02226 -2.16059 D39 -2.21023 -0.00024 0.00000 0.00042 0.00083 -2.20940 D40 1.93363 0.00008 0.00000 -0.02221 -0.02180 1.91184 D41 -1.76491 -0.00041 0.00000 0.00123 0.00068 -1.76423 D42 2.37896 -0.00009 0.00000 -0.02140 -0.02195 2.35702 D43 -2.77789 0.00007 0.00000 -0.00641 -0.00656 -2.78445 D44 1.36598 0.00039 0.00000 -0.02905 -0.02919 1.33679 D45 0.00099 0.00001 0.00000 0.00037 0.00037 0.00136 D46 2.14409 -0.00033 0.00000 0.02157 0.02159 2.16568 D47 2.77584 -0.00006 0.00000 0.00756 0.00770 2.78354 D48 -1.36424 -0.00040 0.00000 0.02876 0.02892 -1.33532 D49 1.76013 0.00043 0.00000 0.00172 0.00219 1.76232 D50 -2.37996 0.00009 0.00000 0.02292 0.02341 -2.35655 D51 2.21415 0.00027 0.00000 0.00036 -0.00001 2.21413 D52 -1.92594 -0.00008 0.00000 0.02156 0.02120 -1.90474 D53 -2.95965 0.00065 0.00000 0.00672 0.00676 -2.95289 D54 -0.00534 0.00114 0.00000 -0.00121 -0.00100 -0.00635 D55 0.51118 -0.00166 0.00000 0.07959 0.07926 0.59045 D56 -2.81770 -0.00117 0.00000 0.07166 0.07150 -2.74619 D57 -1.00605 -0.00024 0.00000 0.01222 0.01194 -0.99411 D58 1.94826 0.00025 0.00000 0.00428 0.00418 1.95243 D59 1.94533 -0.00044 0.00000 0.00264 0.00307 1.94841 D60 -0.00049 -0.00001 0.00000 -0.00019 -0.00020 -0.00069 D61 -0.74600 -0.00069 0.00000 0.02301 0.02284 -0.72316 D62 2.21599 -0.00024 0.00000 0.01250 0.01243 2.22842 D63 0.34148 -0.00017 0.00000 0.00436 0.00423 0.34572 D64 0.74364 0.00071 0.00000 -0.02404 -0.02385 0.71979 D65 -0.00186 0.00002 0.00000 -0.00084 -0.00082 -0.00268 D66 2.96012 0.00048 0.00000 -0.01134 -0.01122 2.94890 D67 1.08561 0.00055 0.00000 -0.01948 -0.01942 1.06619 D68 -0.34442 0.00018 0.00000 -0.00433 -0.00423 -0.34865 D69 -1.08992 -0.00051 0.00000 0.01887 0.01881 -1.07112 D70 1.87206 -0.00006 0.00000 0.00836 0.00840 1.88047 D71 -0.00245 0.00002 0.00000 0.00022 0.00020 -0.00224 D72 -2.21629 0.00024 0.00000 -0.01444 -0.01435 -2.23064 D73 -2.96179 -0.00044 0.00000 0.00877 0.00868 -2.95311 D74 0.00020 0.00001 0.00000 -0.00174 -0.00172 -0.00153 D75 -1.87431 0.00008 0.00000 -0.00988 -0.00992 -1.88423 D76 0.99675 0.00028 0.00000 -0.00757 -0.00722 0.98953 D77 -0.50433 0.00161 0.00000 -0.08116 -0.08082 -0.58515 D78 2.95459 -0.00057 0.00000 -0.00640 -0.00643 2.94816 D79 -1.95964 -0.00020 0.00000 0.00133 0.00149 -1.95816 D80 2.82246 0.00113 0.00000 -0.07227 -0.07211 2.75035 D81 -0.00180 -0.00105 0.00000 0.00249 0.00228 0.00047 D82 1.04600 0.00073 0.00000 -0.02546 -0.02612 1.01988 Item Value Threshold Converged? Maximum Force 0.003843 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.058950 0.001800 NO RMS Displacement 0.013104 0.001200 NO Predicted change in Energy= 2.683659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408662 0.756949 -0.234593 2 6 0 1.474445 -0.617000 -0.233391 3 6 0 -0.314113 -1.422480 0.506954 4 6 0 -1.219298 -0.770669 -0.295289 5 6 0 -1.291435 0.644437 -0.298552 6 6 0 -0.460126 1.388554 0.502281 7 1 0 1.895673 1.342141 0.534682 8 1 0 1.351050 -1.177571 -1.152041 9 1 0 -0.127806 -2.481961 0.395129 10 1 0 -1.762573 -1.316320 -1.066243 11 1 0 -1.886135 1.128309 -1.072918 12 1 0 -0.136210 1.039186 1.478312 13 1 0 -0.029641 -1.038309 1.482452 14 1 0 2.020967 -1.150306 0.534147 15 1 0 1.228952 1.302086 -1.152845 16 1 0 -0.378521 2.460246 0.383578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375523 0.000000 3 C 2.875371 2.096628 0.000000 4 C 3.040308 2.698832 1.373976 0.000000 5 C 2.703197 3.040651 2.424076 1.416947 0.000000 6 C 2.105772 2.882017 2.814828 2.423779 1.373360 7 H 1.082318 2.146066 3.539358 3.854330 3.367302 8 H 2.141822 1.083229 2.363263 2.739760 3.321277 9 H 3.639755 2.537779 1.081533 2.143957 3.407285 10 H 3.879022 3.414817 2.141087 1.089611 2.157750 11 H 3.419998 3.878711 3.387296 2.157660 1.089698 12 H 2.323861 2.875254 2.652355 2.755778 2.155834 13 H 2.870524 2.320322 1.086328 2.155755 2.756036 14 H 2.145577 1.082690 2.351046 3.366215 3.858303 15 H 1.082893 2.142091 3.543903 3.320488 2.741290 16 H 2.545069 3.644664 3.885220 3.406842 2.143799 6 7 8 9 10 6 C 0.000000 7 H 2.356479 0.000000 8 H 3.549949 3.080682 0.000000 9 H 3.886233 4.328706 2.506428 0.000000 10 H 3.387178 4.797201 3.117893 2.483302 0.000000 11 H 2.140673 4.114872 3.975262 4.275620 2.447759 12 H 1.086102 2.260700 3.747628 3.683996 3.829912 13 H 2.652493 3.204940 2.977626 1.809983 3.094542 14 H 3.550021 2.495595 1.814597 2.531769 4.111446 15 H 2.366412 1.814902 2.482662 4.307670 3.976527 16 H 1.081329 2.538690 4.310830 4.948575 4.275515 11 12 13 14 15 11 H 0.000000 12 H 3.094989 0.000000 13 H 3.830238 2.080230 0.000000 14 H 4.800020 3.215390 2.262039 0.000000 15 H 3.120954 2.975865 3.742499 3.080172 0.000000 16 H 2.483613 1.810129 3.683630 4.337776 2.507170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431041 -0.717655 -0.254605 2 6 0 -1.458400 0.657596 -0.255009 3 6 0 0.341683 1.413444 0.509350 4 6 0 1.239180 0.735873 -0.280085 5 6 0 1.271768 -0.680698 -0.281634 6 6 0 0.409108 -1.400576 0.508119 7 1 0 -1.944696 -1.288320 0.508227 8 1 0 -1.306830 1.213677 -1.172171 9 1 0 0.186612 2.477616 0.394439 10 1 0 1.807990 1.265438 -1.043806 11 1 0 1.863245 -1.181694 -1.047533 12 1 0 0.081765 -1.041418 1.479443 13 1 0 0.033267 1.038246 1.481057 14 1 0 -2.000247 1.206654 0.504697 15 1 0 -1.254098 -1.268424 -1.170030 16 1 0 0.299207 -2.469675 0.388860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4128269 3.9105919 2.4755439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3345051479 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.113119724603 A.U. after 15 cycles Convg = 0.2270D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359377 0.007065446 -0.000202585 2 6 0.001481277 -0.007005890 -0.000302915 3 6 0.004222838 -0.002812785 0.003607848 4 6 -0.004646637 0.007080202 -0.003827518 5 6 -0.003998975 -0.007631930 -0.003828652 6 6 0.004333839 0.003296433 0.003495448 7 1 0.000803889 0.000060170 0.000386824 8 1 0.000248937 -0.000158315 -0.000777829 9 1 -0.000890991 -0.000924895 0.000411276 10 1 -0.000365921 0.000208690 0.000098105 11 1 -0.000358681 -0.000247188 0.000109997 12 1 -0.000592328 0.000055919 0.000366277 13 1 -0.000565703 -0.000103884 0.000374732 14 1 0.000747103 0.000029252 0.000409182 15 1 0.000265150 0.000227678 -0.000793665 16 1 -0.001043173 0.000861099 0.000473475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007631930 RMS 0.002759621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006901324 RMS 0.000900711 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02977 0.00083 0.00351 0.00388 0.00519 Eigenvalues --- 0.00576 0.00746 0.00888 0.01059 0.01111 Eigenvalues --- 0.01155 0.01246 0.01416 0.01460 0.01755 Eigenvalues --- 0.02055 0.02157 0.02438 0.02536 0.03353 Eigenvalues --- 0.03884 0.04322 0.04787 0.04976 0.05690 Eigenvalues --- 0.06141 0.07484 0.07778 0.18128 0.18456 Eigenvalues --- 0.20928 0.21021 0.21340 0.21641 0.22950 Eigenvalues --- 0.23015 0.26155 0.27158 0.34751 0.45558 Eigenvalues --- 0.47325 0.65061 Eigenvectors required to have negative eigenvalues: R8 R3 R11 R7 D55 1 0.33924 0.33667 0.22797 0.22744 -0.17636 D77 R18 R25 D30 D15 1 0.17526 0.16954 0.16913 0.16056 -0.16003 RFO step: Lambda0=8.112002716D-05 Lambda=-5.64636417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00731008 RMS(Int)= 0.00004884 Iteration 2 RMS(Cart)= 0.00003785 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59936 0.00690 0.00000 0.00974 0.00975 2.60912 R2 5.10830 0.00121 0.00000 0.02747 0.02747 5.13577 R3 3.97933 -0.00043 0.00000 0.02035 0.02036 3.99969 R4 2.04528 0.00091 0.00000 0.00104 0.00104 2.04632 R5 4.39146 0.00054 0.00000 0.01956 0.01957 4.41103 R6 2.04637 0.00027 0.00000 0.00078 0.00079 2.04716 R7 4.80948 0.00065 0.00000 0.04428 0.04427 4.85376 R8 3.96205 -0.00037 0.00000 0.02925 0.02926 3.99131 R9 5.10005 0.00123 0.00000 0.03223 0.03224 5.13229 R10 2.04701 0.00022 0.00000 0.00048 0.00048 2.04749 R11 4.79571 0.00062 0.00000 0.05149 0.05150 4.84721 R12 4.38477 0.00056 0.00000 0.02276 0.02277 4.40754 R13 2.04599 0.00087 0.00000 0.00071 0.00070 2.04668 R14 2.59644 0.00492 0.00000 0.00970 0.00968 2.60612 R15 4.46592 0.00019 0.00000 0.02698 0.02697 4.49289 R16 2.04380 0.00032 0.00000 0.00095 0.00093 2.04474 R17 2.05286 -0.00019 0.00000 -0.00129 -0.00130 2.05157 R18 4.44283 -0.00011 0.00000 0.03724 0.03726 4.48010 R19 2.67764 -0.00321 0.00000 -0.01120 -0.01122 2.66642 R20 5.17740 0.00097 0.00000 0.03377 0.03377 5.21117 R21 2.05907 0.00001 0.00000 0.00028 0.00028 2.05935 R22 2.59527 0.00508 0.00000 0.01013 0.01012 2.60539 R23 2.05923 0.00001 0.00000 0.00021 0.00021 2.05944 R24 5.18029 0.00104 0.00000 0.03217 0.03216 5.21245 R25 4.45310 -0.00016 0.00000 0.03120 0.03121 4.48431 R26 2.05244 -0.00019 0.00000 -0.00108 -0.00109 2.05135 R27 4.47187 0.00011 0.00000 0.02470 0.02470 4.49657 R28 2.04342 0.00031 0.00000 0.00104 0.00104 2.04446 A1 1.57701 -0.00100 0.00000 -0.00108 -0.00106 1.57595 A2 1.91956 -0.00013 0.00000 -0.00144 -0.00143 1.91813 A3 2.11522 0.00015 0.00000 -0.00416 -0.00418 2.11104 A4 1.72385 -0.00008 0.00000 -0.00088 -0.00088 1.72297 A5 2.10774 -0.00031 0.00000 -0.00203 -0.00203 2.10571 A6 2.34880 -0.00019 0.00000 -0.00679 -0.00677 2.34203 A7 2.08148 0.00096 0.00000 0.00575 0.00575 2.08723 A8 0.87431 0.00073 0.00000 -0.00381 -0.00381 0.87050 A9 0.83954 0.00092 0.00000 -0.00516 -0.00515 0.83439 A10 1.27612 0.00000 0.00000 0.00776 0.00778 1.28390 A11 1.98799 0.00019 0.00000 0.00305 0.00302 1.99101 A12 1.35050 0.00006 0.00000 0.00970 0.00970 1.36020 A13 2.04156 0.00014 0.00000 0.00122 0.00123 2.04278 A14 0.75665 0.00000 0.00000 -0.00579 -0.00579 0.75087 A15 1.32072 0.00015 0.00000 0.00645 0.00645 1.32717 A16 1.92117 -0.00017 0.00000 -0.00264 -0.00262 1.91855 A17 1.57992 -0.00098 0.00000 -0.00312 -0.00311 1.57681 A18 2.10682 -0.00039 0.00000 -0.00154 -0.00155 2.10526 A19 2.35190 -0.00021 0.00000 -0.00879 -0.00876 2.34313 A20 1.72239 -0.00010 0.00000 -0.00019 -0.00020 1.72219 A21 2.11387 0.00015 0.00000 -0.00349 -0.00348 2.11039 A22 0.84152 0.00088 0.00000 -0.00625 -0.00623 0.83529 A23 0.87580 0.00071 0.00000 -0.00463 -0.00461 0.87119 A24 2.08523 0.00093 0.00000 0.00418 0.00417 2.08940 A25 1.32618 0.00020 0.00000 0.00311 0.00310 1.32928 A26 2.04803 0.00017 0.00000 -0.00256 -0.00256 2.04547 A27 1.98647 0.00028 0.00000 0.00396 0.00396 1.99042 A28 0.75854 0.00001 0.00000 -0.00677 -0.00674 0.75180 A29 1.35015 0.00006 0.00000 0.01051 0.01050 1.36065 A30 1.28026 0.00000 0.00000 0.00579 0.00581 1.28607 A31 2.11512 0.00004 0.00000 -0.00424 -0.00431 2.11081 A32 2.12830 -0.00039 0.00000 -0.00253 -0.00255 2.12575 A33 2.22203 -0.00060 0.00000 -0.00407 -0.00405 2.21798 A34 1.47822 0.00038 0.00000 0.01481 0.01484 1.49306 A35 1.99239 0.00059 0.00000 -0.00423 -0.00422 1.98817 A36 0.79021 0.00029 0.00000 -0.00468 -0.00465 0.78556 A37 1.97596 0.00031 0.00000 0.00175 0.00174 1.97769 A38 1.51428 0.00044 0.00000 0.01791 0.01793 1.53220 A39 1.25412 0.00039 0.00000 -0.00046 -0.00047 1.25365 A40 1.56480 0.00098 0.00000 0.00131 0.00130 1.56610 A41 2.14408 -0.00007 0.00000 0.00772 0.00773 2.15181 A42 2.10443 0.00079 0.00000 0.00295 0.00295 2.10739 A43 2.09906 -0.00009 0.00000 -0.00291 -0.00293 2.09613 A44 1.76743 0.00083 0.00000 -0.00010 -0.00010 1.76733 A45 2.06362 -0.00064 0.00000 0.00202 0.00197 2.06559 A46 1.74379 -0.00003 0.00000 0.01037 0.01037 1.75416 A47 1.56146 0.00101 0.00000 0.00288 0.00287 1.56433 A48 2.14534 -0.00007 0.00000 0.00685 0.00685 2.15219 A49 2.10477 0.00083 0.00000 0.00269 0.00269 2.10746 A50 2.06336 -0.00066 0.00000 0.00210 0.00204 2.06540 A51 1.76553 0.00090 0.00000 0.00059 0.00058 1.76611 A52 2.09917 -0.00011 0.00000 -0.00289 -0.00290 2.09628 A53 1.74547 -0.00004 0.00000 0.00924 0.00924 1.75471 A54 2.21740 -0.00061 0.00000 -0.00176 -0.00176 2.21565 A55 2.12970 -0.00045 0.00000 -0.00321 -0.00325 2.12646 A56 2.11608 0.00008 0.00000 -0.00461 -0.00469 2.11139 A57 1.24840 0.00040 0.00000 0.00275 0.00276 1.25116 A58 0.78884 0.00030 0.00000 -0.00401 -0.00399 0.78485 A59 1.51635 0.00049 0.00000 0.01650 0.01653 1.53288 A60 1.98659 0.00062 0.00000 -0.00116 -0.00115 1.98544 A61 1.97681 0.00032 0.00000 0.00135 0.00129 1.97810 A62 1.47622 0.00039 0.00000 0.01597 0.01601 1.49223 D1 -0.40874 -0.00066 0.00000 0.00316 0.00316 -0.40558 D2 -0.00071 0.00000 0.00000 0.00046 0.00046 -0.00025 D3 1.38530 -0.00068 0.00000 0.00107 0.00107 1.38637 D4 -0.37898 -0.00040 0.00000 0.00480 0.00477 -0.37420 D5 -0.86860 -0.00055 0.00000 0.00575 0.00574 -0.86286 D6 -2.19056 -0.00049 0.00000 -0.00089 -0.00089 -2.19145 D7 -0.00320 0.00001 0.00000 0.00200 0.00201 -0.00120 D8 0.40482 0.00066 0.00000 -0.00070 -0.00069 0.40413 D9 1.79084 -0.00002 0.00000 -0.00008 -0.00008 1.79076 D10 0.02656 0.00026 0.00000 0.00364 0.00362 0.03018 D11 -0.46306 0.00011 0.00000 0.00459 0.00459 -0.45847 D12 -1.78502 0.00017 0.00000 -0.00205 -0.00205 -1.78707 D13 1.77485 -0.00014 0.00000 0.00772 0.00772 1.78258 D14 2.18288 0.00051 0.00000 0.00502 0.00502 2.18790 D15 -2.71429 -0.00017 0.00000 0.00564 0.00563 -2.70866 D16 1.80462 0.00011 0.00000 0.00936 0.00933 1.81395 D17 1.31500 -0.00004 0.00000 0.01031 0.01030 1.32530 D18 -0.00697 0.00002 0.00000 0.00367 0.00367 -0.00330 D19 0.45688 -0.00010 0.00000 -0.00083 -0.00082 0.45605 D20 0.86490 0.00056 0.00000 -0.00353 -0.00352 0.86138 D21 2.25092 -0.00012 0.00000 -0.00292 -0.00291 2.24800 D22 0.48664 0.00016 0.00000 0.00081 0.00079 0.48743 D23 -0.00298 0.00001 0.00000 0.00176 0.00176 -0.00122 D24 -1.32494 0.00007 0.00000 -0.00488 -0.00488 -1.32982 D25 -1.79023 -0.00001 0.00000 -0.00033 -0.00033 -1.79055 D26 -1.38220 0.00065 0.00000 -0.00303 -0.00302 -1.38523 D27 0.00381 -0.00003 0.00000 -0.00242 -0.00242 0.00140 D28 -1.76047 0.00025 0.00000 0.00131 0.00129 -1.75918 D29 -2.25009 0.00010 0.00000 0.00226 0.00226 -2.24783 D30 2.71114 0.00016 0.00000 -0.00438 -0.00438 2.70676 D31 -0.03620 -0.00025 0.00000 0.00244 0.00246 -0.03374 D32 0.37183 0.00041 0.00000 -0.00026 -0.00024 0.37159 D33 1.75784 -0.00027 0.00000 0.00036 0.00037 1.75821 D34 -0.00644 0.00001 0.00000 0.00408 0.00407 -0.00237 D35 -0.49606 -0.00014 0.00000 0.00503 0.00504 -0.49102 D36 -1.81802 -0.00008 0.00000 -0.00161 -0.00159 -1.81962 D37 0.00136 0.00001 0.00000 -0.00086 -0.00087 0.00048 D38 -2.16059 0.00009 0.00000 -0.00864 -0.00867 -2.16926 D39 -2.20940 0.00012 0.00000 0.00254 0.00255 -2.20686 D40 1.91184 0.00021 0.00000 -0.00524 -0.00525 1.90659 D41 -1.76423 -0.00063 0.00000 -0.00123 -0.00123 -1.76545 D42 2.35702 -0.00054 0.00000 -0.00902 -0.00902 2.34799 D43 -2.78445 0.00016 0.00000 0.00266 0.00267 -2.78179 D44 1.33679 0.00024 0.00000 -0.00512 -0.00513 1.33166 D45 0.00136 0.00001 0.00000 -0.00086 -0.00088 0.00048 D46 2.16568 -0.00008 0.00000 0.00602 0.00602 2.17170 D47 2.78354 -0.00015 0.00000 -0.00213 -0.00212 2.78143 D48 -1.33532 -0.00024 0.00000 0.00475 0.00478 -1.33054 D49 1.76232 0.00060 0.00000 0.00222 0.00223 1.76455 D50 -2.35655 0.00052 0.00000 0.00911 0.00913 -2.34742 D51 2.21413 -0.00011 0.00000 -0.00556 -0.00557 2.20856 D52 -1.90474 -0.00019 0.00000 0.00133 0.00132 -1.90341 D53 -2.95289 -0.00042 0.00000 -0.01653 -0.01649 -2.96938 D54 -0.00635 -0.00013 0.00000 -0.00393 -0.00393 -0.01027 D55 0.59045 -0.00038 0.00000 -0.00177 -0.00176 0.58869 D56 -2.74619 -0.00009 0.00000 0.01082 0.01080 -2.73539 D57 -0.99411 -0.00025 0.00000 0.00340 0.00340 -0.99071 D58 1.95243 0.00005 0.00000 0.01600 0.01596 1.96839 D59 1.94841 -0.00035 0.00000 -0.00207 -0.00208 1.94633 D60 -0.00069 -0.00001 0.00000 0.00044 0.00045 -0.00025 D61 -0.72316 -0.00002 0.00000 0.00057 0.00058 -0.72257 D62 2.22842 0.00032 0.00000 0.01148 0.01150 2.23992 D63 0.34572 0.00005 0.00000 -0.00075 -0.00074 0.34497 D64 0.71979 0.00003 0.00000 0.00122 0.00120 0.72099 D65 -0.00268 0.00002 0.00000 0.00135 0.00134 -0.00134 D66 2.94890 0.00036 0.00000 0.01225 0.01225 2.96116 D67 1.06619 0.00009 0.00000 0.00002 0.00002 1.06621 D68 -0.34865 -0.00007 0.00000 0.00254 0.00253 -0.34611 D69 -1.07112 -0.00009 0.00000 0.00267 0.00267 -1.06844 D70 1.88047 0.00025 0.00000 0.01358 0.01359 1.89405 D71 -0.00224 -0.00002 0.00000 0.00135 0.00135 -0.00089 D72 -2.23064 -0.00031 0.00000 -0.01059 -0.01060 -2.24124 D73 -2.95311 -0.00033 0.00000 -0.01046 -0.01046 -2.96357 D74 -0.00153 0.00001 0.00000 0.00045 0.00045 -0.00108 D75 -1.88423 -0.00026 0.00000 -0.01178 -0.01179 -1.89602 D76 0.98953 0.00021 0.00000 -0.00065 -0.00067 0.98886 D77 -0.58515 0.00037 0.00000 -0.00098 -0.00098 -0.58613 D78 2.94816 0.00047 0.00000 0.01883 0.01879 2.96695 D79 -1.95816 -0.00009 0.00000 -0.01234 -0.01232 -1.97048 D80 2.75035 0.00008 0.00000 -0.01267 -0.01263 2.73772 D81 0.00047 0.00018 0.00000 0.00715 0.00713 0.00761 D82 1.01988 0.00005 0.00000 -0.00061 -0.00061 1.01928 Item Value Threshold Converged? Maximum Force 0.006901 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.038485 0.001800 NO RMS Displacement 0.007315 0.001200 NO Predicted change in Energy=-2.466635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419608 0.760826 -0.236453 2 6 0 1.487461 -0.618188 -0.234316 3 6 0 -0.317702 -1.426508 0.506639 4 6 0 -1.223543 -0.768019 -0.298192 5 6 0 -1.294723 0.641193 -0.301100 6 6 0 -0.461362 1.390744 0.501731 7 1 0 1.910969 1.343838 0.532484 8 1 0 1.365698 -1.178180 -1.153838 9 1 0 -0.148171 -2.489757 0.399185 10 1 0 -1.774491 -1.315555 -1.062547 11 1 0 -1.897131 1.127156 -1.068320 12 1 0 -0.139734 1.041025 1.477754 13 1 0 -0.034074 -1.042582 1.481716 14 1 0 2.036371 -1.147122 0.535060 15 1 0 1.242362 1.303582 -1.157082 16 1 0 -0.397641 2.464840 0.388944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380684 0.000000 3 C 2.890478 2.112110 0.000000 4 C 3.054083 2.715893 1.379097 0.000000 5 C 2.717735 3.054676 2.425366 1.411011 0.000000 6 C 2.116544 2.894043 2.820917 2.425089 1.378715 7 H 1.082868 2.148695 3.555624 3.869771 3.386006 8 H 2.145751 1.083484 2.377537 2.757632 3.333935 9 H 3.664458 2.565031 1.082028 2.146425 3.407026 10 H 3.898212 3.436949 2.144036 1.089761 2.153797 11 H 3.439034 3.898365 3.390618 2.153719 1.089808 12 H 2.334216 2.886509 2.657716 2.757039 2.158284 13 H 2.884021 2.332369 1.085642 2.158308 2.757312 14 H 2.148464 1.083058 2.370765 3.386011 3.872135 15 H 1.083309 2.145873 3.557409 3.333153 2.758308 16 H 2.568497 3.667032 3.893948 3.406706 2.146301 6 7 8 9 10 6 C 0.000000 7 H 2.372994 0.000000 8 H 3.560678 3.082463 0.000000 9 H 3.894469 4.353651 2.534543 0.000000 10 H 3.390476 4.816546 3.144518 2.482000 0.000000 11 H 2.143821 4.136562 3.995991 4.277206 2.445795 12 H 1.085528 2.278292 3.757189 3.691856 3.831322 13 H 2.657823 3.221682 2.987288 1.810858 3.094647 14 H 3.560976 2.494116 1.817455 2.567753 4.135625 15 H 2.379481 1.817495 2.484827 4.329545 3.996275 16 H 1.081879 2.570394 4.331413 4.960884 4.277141 11 12 13 14 15 11 H 0.000000 12 H 3.094892 0.000000 13 H 3.831635 2.086288 0.000000 14 H 4.818258 3.226778 2.278998 0.000000 15 H 3.145698 2.986886 3.754601 3.082166 0.000000 16 H 2.482234 1.810876 3.691658 4.357986 2.535415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449506 -0.704489 -0.253160 2 6 0 -1.462718 0.676132 -0.253156 3 6 0 0.363895 1.413417 0.509014 4 6 0 1.252669 0.718438 -0.284077 5 6 0 1.268018 -0.692490 -0.284785 6 6 0 0.395929 -1.407318 0.508523 7 1 0 -1.972882 -1.266495 0.510272 8 1 0 -1.307704 1.229552 -1.171651 9 1 0 0.237921 2.482389 0.398493 10 1 0 1.834120 1.242643 -1.042168 11 1 0 1.859993 -1.203014 -1.044134 12 1 0 0.076558 -1.043747 1.480216 13 1 0 0.053452 1.042413 1.480919 14 1 0 -1.999567 1.227478 0.508963 15 1 0 -1.282712 -1.255150 -1.171044 16 1 0 0.291099 -2.478209 0.395982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011831 3.8668416 2.4552699 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0522243731 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.112867312546 A.U. after 12 cycles Convg = 0.8802D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139118 0.001296267 -0.000062580 2 6 0.000409646 -0.001278698 -0.000112262 3 6 0.000704555 -0.000441356 0.000573240 4 6 -0.000590504 0.000232270 -0.000521656 5 6 -0.000638886 -0.000403744 -0.000588690 6 6 0.000906447 0.000563342 0.000551904 7 1 -0.000188041 -0.000045255 0.000139378 8 1 -0.000207663 -0.000040356 -0.000012208 9 1 -0.000048272 -0.000053554 0.000036958 10 1 -0.000000994 0.000063828 -0.000063330 11 1 -0.000011453 -0.000060823 -0.000048124 12 1 0.000040822 -0.000069694 -0.000039272 13 1 0.000042127 0.000075517 -0.000043706 14 1 -0.000241111 0.000029062 0.000144011 15 1 -0.000222440 0.000041962 -0.000023138 16 1 -0.000093352 0.000091232 0.000069472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296267 RMS 0.000404874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001224363 RMS 0.000138960 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02965 0.00083 0.00351 0.00386 0.00551 Eigenvalues --- 0.00573 0.00746 0.00888 0.01098 0.01154 Eigenvalues --- 0.01158 0.01245 0.01421 0.01562 0.01874 Eigenvalues --- 0.02005 0.02157 0.02438 0.02540 0.03353 Eigenvalues --- 0.03873 0.04322 0.04767 0.04976 0.05673 Eigenvalues --- 0.06141 0.07486 0.07779 0.18130 0.18456 Eigenvalues --- 0.20930 0.21020 0.21341 0.21640 0.22946 Eigenvalues --- 0.23007 0.26154 0.27158 0.34582 0.45561 Eigenvalues --- 0.47276 0.64879 Eigenvectors required to have negative eigenvalues: R3 R8 R7 R11 D55 1 0.33586 0.33572 0.22177 0.21962 -0.17806 D77 D30 D15 R25 R18 1 0.17760 0.16465 -0.16450 0.16326 0.16187 RFO step: Lambda0=1.261994386D-06 Lambda=-1.17305717D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118153 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00122 0.00000 0.00160 0.00160 2.61071 R2 5.13577 0.00018 0.00000 -0.00018 -0.00018 5.13560 R3 3.99969 -0.00010 0.00000 -0.00189 -0.00189 3.99780 R4 2.04632 0.00008 0.00000 -0.00014 -0.00014 2.04618 R5 4.41103 -0.00002 0.00000 -0.00155 -0.00155 4.40948 R6 2.04716 0.00007 0.00000 0.00005 0.00005 2.04721 R7 4.85376 0.00005 0.00000 0.00109 0.00109 4.85484 R8 3.99131 -0.00006 0.00000 0.00374 0.00373 3.99504 R9 5.13229 0.00017 0.00000 0.00276 0.00276 5.13506 R10 2.04749 0.00004 0.00000 -0.00016 -0.00016 2.04733 R11 4.84721 0.00003 0.00000 0.00564 0.00563 4.85284 R12 4.40754 0.00000 0.00000 0.00068 0.00068 4.40821 R13 2.04668 0.00005 0.00000 -0.00036 -0.00036 2.04632 R14 2.60612 0.00070 0.00000 0.00110 0.00110 2.60722 R15 4.49289 -0.00005 0.00000 0.00022 0.00022 4.49311 R16 2.04474 0.00001 0.00000 -0.00015 -0.00015 2.04458 R17 2.05157 -0.00003 0.00000 -0.00015 -0.00015 2.05142 R18 4.48010 -0.00014 0.00000 -0.00213 -0.00213 4.47796 R19 2.66642 0.00019 0.00000 0.00037 0.00037 2.66680 R20 5.21117 0.00003 0.00000 0.00029 0.00029 5.21146 R21 2.05935 0.00001 0.00000 -0.00018 -0.00018 2.05917 R22 2.60539 0.00082 0.00000 0.00150 0.00150 2.60689 R23 2.05944 0.00001 0.00000 -0.00022 -0.00022 2.05922 R24 5.21245 0.00007 0.00000 -0.00162 -0.00162 5.21083 R25 4.48431 -0.00016 0.00000 -0.00625 -0.00625 4.47806 R26 2.05135 -0.00003 0.00000 0.00001 0.00001 2.05136 R27 4.49657 -0.00008 0.00000 -0.00061 -0.00060 4.49596 R28 2.04446 0.00004 0.00000 -0.00001 -0.00001 2.04445 A1 1.57595 -0.00011 0.00000 0.00046 0.00046 1.57641 A2 1.91813 0.00001 0.00000 -0.00034 -0.00034 1.91779 A3 2.11104 0.00000 0.00000 -0.00066 -0.00067 2.11038 A4 1.72297 -0.00001 0.00000 -0.00191 -0.00191 1.72106 A5 2.10571 -0.00002 0.00000 0.00008 0.00008 2.10579 A6 2.34203 0.00001 0.00000 -0.00051 -0.00051 2.34151 A7 2.08723 0.00011 0.00000 -0.00210 -0.00210 2.08513 A8 0.87050 0.00012 0.00000 0.00018 0.00018 0.87067 A9 0.83439 0.00015 0.00000 0.00015 0.00015 0.83454 A10 1.28390 -0.00004 0.00000 -0.00167 -0.00167 1.28222 A11 1.99101 0.00005 0.00000 0.00160 0.00160 1.99261 A12 1.36020 -0.00003 0.00000 -0.00261 -0.00261 1.35759 A13 2.04278 0.00000 0.00000 0.00115 0.00115 2.04394 A14 0.75087 0.00002 0.00000 0.00011 0.00011 0.75098 A15 1.32717 -0.00001 0.00000 0.00165 0.00165 1.32882 A16 1.91855 0.00001 0.00000 -0.00029 -0.00030 1.91825 A17 1.57681 -0.00009 0.00000 -0.00070 -0.00070 1.57611 A18 2.10526 -0.00002 0.00000 0.00033 0.00033 2.10559 A19 2.34313 0.00000 0.00000 -0.00102 -0.00102 2.34212 A20 1.72219 -0.00002 0.00000 -0.00009 -0.00009 1.72210 A21 2.11039 -0.00001 0.00000 -0.00031 -0.00032 2.11007 A22 0.83529 0.00012 0.00000 -0.00052 -0.00052 0.83477 A23 0.87119 0.00011 0.00000 -0.00037 -0.00037 0.87082 A24 2.08940 0.00009 0.00000 -0.00304 -0.00304 2.08636 A25 1.32928 -0.00001 0.00000 -0.00134 -0.00134 1.32795 A26 2.04547 -0.00001 0.00000 -0.00178 -0.00178 2.04369 A27 1.99042 0.00006 0.00000 0.00210 0.00209 1.99252 A28 0.75180 0.00002 0.00000 -0.00050 -0.00050 0.75129 A29 1.36065 -0.00003 0.00000 -0.00145 -0.00145 1.35920 A30 1.28607 -0.00004 0.00000 -0.00333 -0.00333 1.28274 A31 2.11081 -0.00001 0.00000 -0.00001 -0.00001 2.11080 A32 2.12575 -0.00006 0.00000 -0.00062 -0.00062 2.12513 A33 2.21798 -0.00009 0.00000 -0.00058 -0.00058 2.21740 A34 1.49306 0.00003 0.00000 0.00119 0.00119 1.49425 A35 1.98817 0.00006 0.00000 -0.00141 -0.00141 1.98675 A36 0.78556 0.00005 0.00000 0.00063 0.00063 0.78619 A37 1.97769 0.00009 0.00000 0.00085 0.00085 1.97854 A38 1.53220 0.00005 0.00000 0.00220 0.00220 1.53441 A39 1.25365 0.00003 0.00000 -0.00209 -0.00209 1.25156 A40 1.56610 0.00009 0.00000 -0.00042 -0.00042 1.56568 A41 2.15181 -0.00001 0.00000 0.00057 0.00057 2.15239 A42 2.10739 0.00006 0.00000 -0.00040 -0.00040 2.10698 A43 2.09613 0.00001 0.00000 0.00052 0.00052 2.09665 A44 1.76733 0.00009 0.00000 0.00024 0.00024 1.76757 A45 2.06559 -0.00006 0.00000 0.00005 0.00005 2.06564 A46 1.75416 -0.00001 0.00000 0.00067 0.00067 1.75482 A47 1.56433 0.00011 0.00000 0.00066 0.00066 1.56499 A48 2.15219 -0.00001 0.00000 0.00025 0.00025 2.15244 A49 2.10746 0.00007 0.00000 -0.00043 -0.00043 2.10703 A50 2.06540 -0.00007 0.00000 0.00018 0.00018 2.06558 A51 1.76611 0.00011 0.00000 0.00019 0.00018 1.76630 A52 2.09628 0.00000 0.00000 0.00040 0.00040 2.09668 A53 1.75471 -0.00001 0.00000 0.00020 0.00020 1.75491 A54 2.21565 -0.00009 0.00000 0.00096 0.00096 2.21660 A55 2.12646 -0.00008 0.00000 -0.00101 -0.00101 2.12544 A56 2.11139 0.00000 0.00000 -0.00031 -0.00031 2.11108 A57 1.25116 0.00004 0.00000 0.00040 0.00040 1.25155 A58 0.78485 0.00007 0.00000 0.00104 0.00104 0.78589 A59 1.53288 0.00007 0.00000 0.00075 0.00075 1.53363 A60 1.98544 0.00008 0.00000 0.00052 0.00052 1.98596 A61 1.97810 0.00009 0.00000 0.00053 0.00053 1.97863 A62 1.49223 0.00005 0.00000 0.00254 0.00254 1.49478 D1 -0.40558 -0.00012 0.00000 0.00116 0.00116 -0.40442 D2 -0.00025 0.00000 0.00000 0.00077 0.00077 0.00052 D3 1.38637 -0.00013 0.00000 -0.00099 -0.00099 1.38538 D4 -0.37420 -0.00010 0.00000 0.00159 0.00159 -0.37261 D5 -0.86286 -0.00010 0.00000 0.00127 0.00127 -0.86159 D6 -2.19145 -0.00004 0.00000 0.00520 0.00520 -2.18625 D7 -0.00120 0.00001 0.00000 0.00230 0.00230 0.00110 D8 0.40413 0.00012 0.00000 0.00190 0.00190 0.40604 D9 1.79076 -0.00001 0.00000 0.00015 0.00015 1.79090 D10 0.03018 0.00002 0.00000 0.00273 0.00273 0.03291 D11 -0.45847 0.00002 0.00000 0.00240 0.00240 -0.45607 D12 -1.78707 0.00008 0.00000 0.00634 0.00634 -1.78073 D13 1.78258 -0.00006 0.00000 -0.00140 -0.00139 1.78118 D14 2.18790 0.00005 0.00000 -0.00179 -0.00179 2.18611 D15 -2.70866 -0.00008 0.00000 -0.00355 -0.00355 -2.71221 D16 1.81395 -0.00005 0.00000 -0.00097 -0.00097 1.81298 D17 1.32530 -0.00004 0.00000 -0.00129 -0.00129 1.32401 D18 -0.00330 0.00001 0.00000 0.00265 0.00265 -0.00065 D19 0.45605 -0.00001 0.00000 0.00167 0.00167 0.45772 D20 0.86138 0.00010 0.00000 0.00128 0.00127 0.86266 D21 2.24800 -0.00003 0.00000 -0.00048 -0.00048 2.24752 D22 0.48743 0.00000 0.00000 0.00210 0.00210 0.48953 D23 -0.00122 0.00001 0.00000 0.00177 0.00177 0.00055 D24 -1.32982 0.00006 0.00000 0.00571 0.00571 -1.32411 D25 -1.79055 0.00002 0.00000 0.00176 0.00176 -1.78880 D26 -1.38523 0.00013 0.00000 0.00136 0.00136 -1.38386 D27 0.00140 0.00000 0.00000 -0.00039 -0.00039 0.00100 D28 -1.75918 0.00003 0.00000 0.00219 0.00219 -1.75699 D29 -2.24783 0.00004 0.00000 0.00186 0.00186 -2.24597 D30 2.70676 0.00009 0.00000 0.00580 0.00580 2.71256 D31 -0.03374 -0.00002 0.00000 0.00408 0.00408 -0.02966 D32 0.37159 0.00009 0.00000 0.00369 0.00368 0.37527 D33 1.75821 -0.00004 0.00000 0.00193 0.00193 1.76014 D34 -0.00237 0.00000 0.00000 0.00451 0.00451 0.00214 D35 -0.49102 0.00000 0.00000 0.00418 0.00418 -0.48683 D36 -1.81962 0.00006 0.00000 0.00812 0.00812 -1.81149 D37 0.00048 0.00001 0.00000 -0.00148 -0.00148 -0.00100 D38 -2.16926 0.00001 0.00000 -0.00233 -0.00233 -2.17159 D39 -2.20686 0.00004 0.00000 -0.00010 -0.00010 -2.20695 D40 1.90659 0.00005 0.00000 -0.00095 -0.00095 1.90564 D41 -1.76545 -0.00005 0.00000 0.00146 0.00146 -1.76399 D42 2.34799 -0.00005 0.00000 0.00061 0.00061 2.34860 D43 -2.78179 0.00005 0.00000 0.00147 0.00147 -2.78032 D44 1.33166 0.00005 0.00000 0.00061 0.00061 1.33227 D45 0.00048 0.00001 0.00000 -0.00148 -0.00148 -0.00100 D46 2.17170 0.00000 0.00000 -0.00149 -0.00149 2.17021 D47 2.78143 -0.00004 0.00000 -0.00124 -0.00124 2.78019 D48 -1.33054 -0.00005 0.00000 -0.00125 -0.00125 -1.33179 D49 1.76455 0.00004 0.00000 -0.00095 -0.00095 1.76360 D50 -2.34742 0.00003 0.00000 -0.00096 -0.00096 -2.34838 D51 2.20856 -0.00003 0.00000 -0.00367 -0.00366 2.20490 D52 -1.90341 -0.00004 0.00000 -0.00368 -0.00367 -1.90709 D53 -2.96938 -0.00002 0.00000 -0.00183 -0.00183 -2.97121 D54 -0.01027 0.00000 0.00000 -0.00072 -0.00072 -0.01099 D55 0.58869 -0.00010 0.00000 -0.00266 -0.00266 0.58603 D56 -2.73539 -0.00008 0.00000 -0.00156 -0.00155 -2.73695 D57 -0.99071 -0.00004 0.00000 0.00110 0.00110 -0.98962 D58 1.96839 -0.00002 0.00000 0.00220 0.00220 1.97059 D59 1.94633 -0.00002 0.00000 -0.00090 -0.00090 1.94543 D60 -0.00025 0.00000 0.00000 0.00075 0.00075 0.00051 D61 -0.72257 0.00001 0.00000 0.00064 0.00064 -0.72194 D62 2.23992 0.00003 0.00000 0.00157 0.00157 2.24150 D63 0.34497 0.00000 0.00000 0.00115 0.00115 0.34612 D64 0.72099 0.00000 0.00000 0.00145 0.00146 0.72244 D65 -0.00134 0.00001 0.00000 0.00134 0.00134 0.00000 D66 2.96116 0.00004 0.00000 0.00228 0.00228 2.96343 D67 1.06621 0.00001 0.00000 0.00185 0.00185 1.06806 D68 -0.34611 -0.00001 0.00000 0.00129 0.00129 -0.34482 D69 -1.06844 0.00000 0.00000 0.00118 0.00118 -1.06727 D70 1.89405 0.00002 0.00000 0.00211 0.00211 1.89617 D71 -0.00089 0.00000 0.00000 0.00169 0.00169 0.00079 D72 -2.24124 -0.00003 0.00000 0.00032 0.00032 -2.24092 D73 -2.96357 -0.00002 0.00000 0.00020 0.00021 -2.96337 D74 -0.00108 0.00001 0.00000 0.00114 0.00114 0.00007 D75 -1.89602 -0.00002 0.00000 0.00072 0.00072 -1.89531 D76 0.98886 0.00002 0.00000 0.00141 0.00141 0.99027 D77 -0.58613 0.00009 0.00000 0.00102 0.00102 -0.58511 D78 2.96695 0.00005 0.00000 0.00321 0.00321 2.97015 D79 -1.97048 0.00000 0.00000 0.00048 0.00048 -1.97000 D80 2.73772 0.00007 0.00000 0.00009 0.00009 2.73781 D81 0.00761 0.00003 0.00000 0.00228 0.00228 0.00989 D82 1.01928 0.00000 0.00000 -0.00224 -0.00224 1.01704 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.005477 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-5.234161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419959 0.761847 -0.238088 2 6 0 1.488936 -0.617955 -0.234486 3 6 0 -0.318070 -1.427115 0.506694 4 6 0 -1.223490 -0.768172 -0.299236 5 6 0 -1.294265 0.641259 -0.301516 6 6 0 -0.459671 1.390152 0.502012 7 1 0 1.909406 1.345333 0.531603 8 1 0 1.366388 -1.179340 -1.152957 9 1 0 -0.149677 -2.490569 0.400298 10 1 0 -1.774646 -1.315212 -1.063663 11 1 0 -1.897404 1.127813 -1.067620 12 1 0 -0.137729 1.038195 1.477133 13 1 0 -0.034013 -1.041650 1.480949 14 1 0 2.034556 -1.145428 0.537958 15 1 0 1.241371 1.303528 -1.159120 16 1 0 -0.397758 2.464607 0.391704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381530 0.000000 3 C 2.892577 2.114086 0.000000 4 C 3.054918 2.717355 1.379679 0.000000 5 C 2.717642 3.055540 2.425764 1.411209 0.000000 6 C 2.115543 2.893440 2.820827 2.425651 1.379509 7 H 1.082793 2.148997 3.556507 3.869398 3.384275 8 H 2.146639 1.083401 2.377653 2.757783 3.334457 9 H 3.667356 2.568012 1.081947 2.146875 3.407488 10 H 3.898878 3.438702 2.144797 1.089667 2.153930 11 H 3.439033 3.899887 3.391226 2.153911 1.089690 12 H 2.333397 2.884184 2.655566 2.756326 2.158408 13 H 2.884740 2.332726 1.085562 2.158403 2.756374 14 H 2.148877 1.082866 2.369636 3.384979 3.870144 15 H 1.083334 2.146704 3.558541 3.332700 2.757451 16 H 2.569071 3.667959 3.894237 3.407359 2.146830 6 7 8 9 10 6 C 0.000000 7 H 2.369686 0.000000 8 H 3.560295 3.083275 0.000000 9 H 3.894411 4.355595 2.535819 0.000000 10 H 3.391090 4.816183 3.145239 2.482976 0.000000 11 H 2.144677 4.134808 3.997821 4.278086 2.446110 12 H 1.085533 2.275768 3.754624 3.689430 3.830623 13 H 2.655779 3.221153 2.986226 1.811229 3.095107 14 H 3.556912 2.493911 1.818459 2.568897 4.135703 15 H 2.379161 1.818396 2.486021 4.331510 3.995406 16 H 1.081876 2.568142 4.333191 4.961390 4.277961 11 12 13 14 15 11 H 0.000000 12 H 3.095198 0.000000 13 H 3.830665 2.082433 0.000000 14 H 4.817241 3.220106 2.275738 0.000000 15 H 3.145021 2.986997 3.754522 3.083278 0.000000 16 H 2.483059 1.811194 3.689527 4.355445 2.537697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454270 -0.695674 -0.254269 2 6 0 -1.459170 0.685846 -0.253136 3 6 0 0.374330 1.411590 0.509055 4 6 0 1.257891 0.709944 -0.285003 5 6 0 1.263195 -0.701255 -0.284757 6 6 0 0.385066 -1.409217 0.509423 7 1 0 -1.979563 -1.254480 0.510089 8 1 0 -1.299577 1.239338 -1.170707 9 1 0 0.256778 2.481524 0.399360 10 1 0 1.843066 1.229489 -1.043302 11 1 0 1.852341 -1.216603 -1.042879 12 1 0 0.068013 -1.041003 1.480133 13 1 0 0.060903 1.041418 1.480230 14 1 0 -1.989041 1.239412 0.511979 15 1 0 -1.289867 -1.246664 -1.172416 16 1 0 0.274692 -2.479834 0.399637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995931 3.8651237 2.4547729 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0404246024 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.112860964743 A.U. after 13 cycles Convg = 0.9188D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021548 0.000267990 0.000002705 2 6 0.000099304 -0.000267605 -0.000055743 3 6 0.000092109 -0.000065119 0.000092548 4 6 -0.000112934 0.000150756 -0.000054695 5 6 -0.000150671 -0.000218864 -0.000116320 6 6 0.000207752 0.000105968 0.000102030 7 1 -0.000032161 -0.000007960 0.000039344 8 1 -0.000083428 -0.000003083 0.000022050 9 1 0.000009516 -0.000010476 0.000013522 10 1 0.000024765 0.000032488 -0.000043650 11 1 0.000027490 -0.000031090 -0.000044073 12 1 0.000034554 -0.000019582 -0.000016525 13 1 0.000042397 0.000025217 -0.000018818 14 1 -0.000065045 0.000003083 0.000035170 15 1 -0.000098168 -0.000000371 0.000018951 16 1 -0.000017028 0.000038648 0.000023504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267990 RMS 0.000091940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226885 RMS 0.000030085 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02858 0.00154 0.00347 0.00455 0.00542 Eigenvalues --- 0.00612 0.00739 0.00887 0.01104 0.01140 Eigenvalues --- 0.01157 0.01245 0.01418 0.01488 0.01830 Eigenvalues --- 0.02014 0.02155 0.02438 0.02522 0.03353 Eigenvalues --- 0.03852 0.04322 0.04744 0.04974 0.05654 Eigenvalues --- 0.06141 0.07485 0.07779 0.18131 0.18455 Eigenvalues --- 0.20931 0.21019 0.21342 0.21641 0.22944 Eigenvalues --- 0.23001 0.26147 0.27158 0.34264 0.45554 Eigenvalues --- 0.47213 0.64640 Eigenvectors required to have negative eigenvalues: R3 R8 R7 R11 D77 1 0.34131 0.32919 0.22220 0.20598 0.18023 D55 R25 D15 R18 D30 1 -0.17778 0.17567 -0.16498 0.16259 0.15981 RFO step: Lambda0=5.692242101D-08 Lambda=-1.45540851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077834 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 0.00023 0.00000 0.00041 0.00041 2.61112 R2 5.13560 0.00003 0.00000 -0.00208 -0.00208 5.13352 R3 3.99780 -0.00003 0.00000 -0.00193 -0.00193 3.99587 R4 2.04618 0.00003 0.00000 0.00003 0.00003 2.04621 R5 4.40948 -0.00002 0.00000 -0.00081 -0.00081 4.40867 R6 2.04721 0.00001 0.00000 -0.00003 -0.00003 2.04718 R7 4.85484 0.00001 0.00000 -0.00078 -0.00078 4.85406 R8 3.99504 -0.00001 0.00000 0.00149 0.00149 3.99653 R9 5.13506 0.00003 0.00000 0.00013 0.00013 5.13519 R10 2.04733 0.00000 0.00000 -0.00015 -0.00015 2.04719 R11 4.85284 -0.00001 0.00000 0.00191 0.00191 4.85475 R12 4.40821 -0.00001 0.00000 -0.00010 -0.00010 4.40811 R13 2.04632 0.00001 0.00000 -0.00013 -0.00013 2.04619 R14 2.60722 0.00012 0.00000 0.00016 0.00016 2.60738 R15 4.49311 -0.00002 0.00000 -0.00182 -0.00182 4.49129 R16 2.04458 0.00001 0.00000 -0.00005 -0.00005 2.04454 R17 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R18 4.47796 -0.00003 0.00000 0.00061 0.00061 4.47857 R19 2.66680 -0.00009 0.00000 -0.00030 -0.00030 2.66650 R20 5.21146 -0.00001 0.00000 -0.00276 -0.00276 5.20869 R21 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R22 2.60689 0.00019 0.00000 0.00046 0.00046 2.60735 R23 2.05922 0.00000 0.00000 -0.00003 -0.00003 2.05918 R24 5.21083 0.00000 0.00000 -0.00515 -0.00515 5.20567 R25 4.47806 -0.00004 0.00000 -0.00160 -0.00160 4.47646 R26 2.05136 0.00000 0.00000 0.00010 0.00010 2.05146 R27 4.49596 -0.00003 0.00000 -0.00283 -0.00283 4.49313 R28 2.04445 0.00003 0.00000 0.00008 0.00008 2.04453 A1 1.57641 -0.00004 0.00000 0.00040 0.00040 1.57681 A2 1.91779 0.00000 0.00000 0.00001 0.00001 1.91780 A3 2.11038 0.00000 0.00000 -0.00027 -0.00027 2.11011 A4 1.72106 -0.00001 0.00000 -0.00084 -0.00084 1.72022 A5 2.10579 -0.00001 0.00000 -0.00006 -0.00006 2.10573 A6 2.34151 0.00000 0.00000 0.00010 0.00010 2.34161 A7 2.08513 0.00003 0.00000 0.00050 0.00050 2.08563 A8 0.87067 0.00003 0.00000 0.00038 0.00038 0.87105 A9 0.83454 0.00004 0.00000 0.00039 0.00039 0.83493 A10 1.28222 -0.00001 0.00000 0.00062 0.00062 1.28284 A11 1.99261 0.00001 0.00000 0.00059 0.00059 1.99320 A12 1.35759 -0.00001 0.00000 -0.00055 -0.00055 1.35704 A13 2.04394 0.00000 0.00000 -0.00022 -0.00022 2.04372 A14 0.75098 0.00001 0.00000 0.00015 0.00015 0.75113 A15 1.32882 0.00000 0.00000 0.00017 0.00017 1.32898 A16 1.91825 -0.00001 0.00000 -0.00023 -0.00023 1.91802 A17 1.57611 -0.00003 0.00000 -0.00054 -0.00054 1.57557 A18 2.10559 0.00000 0.00000 0.00021 0.00020 2.10579 A19 2.34212 -0.00001 0.00000 -0.00047 -0.00047 2.34165 A20 1.72210 -0.00001 0.00000 0.00004 0.00004 1.72213 A21 2.11007 0.00000 0.00000 -0.00003 -0.00003 2.11004 A22 0.83477 0.00003 0.00000 -0.00007 -0.00007 0.83470 A23 0.87082 0.00002 0.00000 0.00003 0.00003 0.87085 A24 2.08636 0.00002 0.00000 -0.00032 -0.00032 2.08604 A25 1.32795 0.00000 0.00000 -0.00145 -0.00145 1.32649 A26 2.04369 0.00000 0.00000 -0.00169 -0.00169 2.04200 A27 1.99252 0.00001 0.00000 0.00079 0.00079 1.99330 A28 0.75129 0.00001 0.00000 -0.00019 -0.00019 0.75110 A29 1.35920 -0.00001 0.00000 0.00005 0.00005 1.35925 A30 1.28274 -0.00001 0.00000 -0.00064 -0.00064 1.28210 A31 2.11080 0.00001 0.00000 0.00028 0.00028 2.11108 A32 2.12513 0.00000 0.00000 0.00003 0.00003 2.12516 A33 2.21740 -0.00002 0.00000 -0.00078 -0.00078 2.21662 A34 1.49425 0.00000 0.00000 0.00024 0.00024 1.49448 A35 1.98675 0.00000 0.00000 -0.00059 -0.00059 1.98616 A36 0.78619 0.00001 0.00000 0.00027 0.00027 0.78646 A37 1.97854 0.00001 0.00000 0.00010 0.00010 1.97864 A38 1.53441 0.00000 0.00000 0.00068 0.00068 1.53508 A39 1.25156 0.00000 0.00000 -0.00096 -0.00096 1.25060 A40 1.56568 0.00003 0.00000 -0.00031 -0.00031 1.56538 A41 2.15239 -0.00001 0.00000 -0.00067 -0.00067 2.15172 A42 2.10698 0.00002 0.00000 -0.00010 -0.00010 2.10688 A43 2.09665 0.00000 0.00000 0.00016 0.00016 2.09681 A44 1.76757 0.00003 0.00000 0.00016 0.00016 1.76773 A45 2.06564 -0.00002 0.00000 -0.00015 -0.00015 2.06549 A46 1.75482 -0.00001 0.00000 -0.00080 -0.00080 1.75403 A47 1.56499 0.00003 0.00000 0.00044 0.00044 1.56543 A48 2.15244 -0.00001 0.00000 -0.00123 -0.00123 2.15121 A49 2.10703 0.00002 0.00000 -0.00016 -0.00016 2.10687 A50 2.06558 -0.00002 0.00000 -0.00004 -0.00004 2.06554 A51 1.76630 0.00003 0.00000 0.00031 0.00031 1.76660 A52 2.09668 0.00000 0.00000 0.00008 0.00008 2.09676 A53 1.75491 -0.00001 0.00000 -0.00151 -0.00151 1.75340 A54 2.21660 -0.00002 0.00000 -0.00009 -0.00009 2.21651 A55 2.12544 -0.00002 0.00000 -0.00024 -0.00024 2.12521 A56 2.11108 0.00001 0.00000 0.00006 0.00006 2.11114 A57 1.25155 0.00000 0.00000 0.00095 0.00095 1.25251 A58 0.78589 0.00002 0.00000 0.00057 0.00057 0.78645 A59 1.53363 0.00001 0.00000 -0.00020 -0.00020 1.53343 A60 1.98596 0.00002 0.00000 0.00101 0.00101 1.98696 A61 1.97863 0.00001 0.00000 -0.00008 -0.00008 1.97855 A62 1.49478 0.00001 0.00000 0.00113 0.00113 1.49591 D1 -0.40442 -0.00002 0.00000 0.00057 0.00057 -0.40384 D2 0.00052 0.00000 0.00000 0.00039 0.00039 0.00091 D3 1.38538 -0.00004 0.00000 -0.00162 -0.00162 1.38376 D4 -0.37261 -0.00002 0.00000 0.00085 0.00085 -0.37177 D5 -0.86159 -0.00002 0.00000 0.00047 0.00047 -0.86112 D6 -2.18625 -0.00001 0.00000 0.00120 0.00120 -2.18505 D7 0.00110 0.00000 0.00000 0.00142 0.00142 0.00253 D8 0.40604 0.00002 0.00000 0.00124 0.00124 0.40728 D9 1.79090 -0.00001 0.00000 -0.00077 -0.00077 1.79013 D10 0.03291 0.00000 0.00000 0.00170 0.00170 0.03461 D11 -0.45607 0.00000 0.00000 0.00132 0.00132 -0.45474 D12 -1.78073 0.00002 0.00000 0.00205 0.00205 -1.77868 D13 1.78118 -0.00001 0.00000 0.00137 0.00137 1.78255 D14 2.18611 0.00001 0.00000 0.00119 0.00119 2.18730 D15 -2.71221 -0.00002 0.00000 -0.00083 -0.00083 -2.71303 D16 1.81298 -0.00001 0.00000 0.00164 0.00164 1.81463 D17 1.32401 -0.00001 0.00000 0.00127 0.00127 1.32528 D18 -0.00065 0.00001 0.00000 0.00199 0.00199 0.00134 D19 0.45772 0.00000 0.00000 0.00114 0.00114 0.45886 D20 0.86266 0.00002 0.00000 0.00096 0.00096 0.86362 D21 2.24752 -0.00001 0.00000 -0.00106 -0.00106 2.24647 D22 0.48953 0.00000 0.00000 0.00141 0.00141 0.49094 D23 0.00055 0.00000 0.00000 0.00104 0.00104 0.00159 D24 -1.32411 0.00002 0.00000 0.00177 0.00177 -1.32235 D25 -1.78880 0.00001 0.00000 0.00222 0.00222 -1.78658 D26 -1.38386 0.00004 0.00000 0.00204 0.00204 -1.38183 D27 0.00100 0.00000 0.00000 0.00002 0.00002 0.00102 D28 -1.75699 0.00001 0.00000 0.00249 0.00249 -1.75450 D29 -2.24597 0.00002 0.00000 0.00212 0.00212 -2.24385 D30 2.71256 0.00003 0.00000 0.00284 0.00284 2.71540 D31 -0.02966 0.00000 0.00000 0.00249 0.00249 -0.02717 D32 0.37527 0.00002 0.00000 0.00231 0.00231 0.37758 D33 1.76014 -0.00002 0.00000 0.00029 0.00029 1.76043 D34 0.00214 0.00000 0.00000 0.00276 0.00276 0.00490 D35 -0.48683 0.00000 0.00000 0.00239 0.00239 -0.48445 D36 -1.81149 0.00001 0.00000 0.00311 0.00311 -1.80838 D37 -0.00100 0.00001 0.00000 -0.00075 -0.00075 -0.00175 D38 -2.17159 0.00001 0.00000 -0.00052 -0.00052 -2.17211 D39 -2.20695 0.00001 0.00000 -0.00092 -0.00092 -2.20787 D40 1.90564 0.00002 0.00000 -0.00068 -0.00068 1.90496 D41 -1.76399 -0.00001 0.00000 0.00076 0.00076 -1.76324 D42 2.34860 -0.00001 0.00000 0.00099 0.00099 2.34959 D43 -2.78032 0.00001 0.00000 0.00092 0.00092 -2.77940 D44 1.33227 0.00002 0.00000 0.00116 0.00116 1.33343 D45 -0.00100 0.00001 0.00000 -0.00075 -0.00075 -0.00175 D46 2.17021 0.00000 0.00000 -0.00148 -0.00148 2.16873 D47 2.78019 -0.00001 0.00000 -0.00051 -0.00051 2.77968 D48 -1.33179 -0.00002 0.00000 -0.00124 -0.00123 -1.33303 D49 1.76360 0.00001 0.00000 -0.00025 -0.00025 1.76335 D50 -2.34838 0.00000 0.00000 -0.00098 -0.00098 -2.34936 D51 2.20490 0.00000 0.00000 -0.00130 -0.00130 2.20359 D52 -1.90709 -0.00002 0.00000 -0.00203 -0.00203 -1.90911 D53 -2.97121 0.00000 0.00000 -0.00035 -0.00035 -2.97155 D54 -0.01099 -0.00001 0.00000 -0.00094 -0.00094 -0.01194 D55 0.58603 -0.00003 0.00000 -0.00154 -0.00154 0.58449 D56 -2.73695 -0.00003 0.00000 -0.00213 -0.00213 -2.73908 D57 -0.98962 -0.00001 0.00000 0.00027 0.00027 -0.98935 D58 1.97059 -0.00002 0.00000 -0.00032 -0.00032 1.97027 D59 1.94543 0.00000 0.00000 -0.00041 -0.00041 1.94502 D60 0.00051 0.00000 0.00000 0.00038 0.00038 0.00089 D61 -0.72194 0.00000 0.00000 -0.00010 -0.00010 -0.72204 D62 2.24150 0.00000 0.00000 -0.00082 -0.00082 2.24068 D63 0.34612 0.00000 0.00000 0.00082 0.00082 0.34694 D64 0.72244 0.00000 0.00000 0.00091 0.00091 0.72335 D65 0.00000 0.00000 0.00000 0.00043 0.00043 0.00043 D66 2.96343 0.00000 0.00000 -0.00029 -0.00029 2.96314 D67 1.06806 0.00000 0.00000 0.00135 0.00135 1.06941 D68 -0.34482 0.00000 0.00000 0.00055 0.00055 -0.34427 D69 -1.06727 0.00000 0.00000 0.00007 0.00007 -1.06720 D70 1.89617 0.00000 0.00000 -0.00065 -0.00065 1.89552 D71 0.00079 0.00000 0.00000 0.00099 0.00099 0.00178 D72 -2.24092 0.00000 0.00000 0.00146 0.00146 -2.23946 D73 -2.96337 0.00000 0.00000 0.00098 0.00098 -2.96239 D74 0.00007 0.00000 0.00000 0.00026 0.00026 0.00033 D75 -1.89531 0.00000 0.00000 0.00190 0.00190 -1.89341 D76 0.99027 0.00001 0.00000 0.00179 0.00179 0.99205 D77 -0.58511 0.00003 0.00000 0.00069 0.00069 -0.58442 D78 2.97015 0.00002 0.00000 0.00145 0.00145 2.97160 D79 -1.97000 0.00001 0.00000 0.00253 0.00253 -1.96747 D80 2.73781 0.00003 0.00000 0.00143 0.00143 2.73924 D81 0.00989 0.00002 0.00000 0.00219 0.00219 0.01207 D82 1.01704 0.00000 0.00000 -0.00134 -0.00134 1.01570 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004710 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-6.992394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419428 0.762249 -0.238743 2 6 0 1.489205 -0.617728 -0.234319 3 6 0 -0.318496 -1.427349 0.506906 4 6 0 -1.223271 -0.768086 -0.299634 5 6 0 -1.293685 0.641205 -0.301661 6 6 0 -0.458903 1.389676 0.502479 7 1 0 1.909374 1.346274 0.530242 8 1 0 1.365382 -1.179960 -1.152009 9 1 0 -0.150247 -2.490842 0.400917 10 1 0 -1.773642 -1.314668 -1.064959 11 1 0 -1.895927 1.128043 -1.068265 12 1 0 -0.136992 1.036795 1.477333 13 1 0 -0.033999 -1.041374 1.480828 14 1 0 2.034295 -1.144405 0.538943 15 1 0 1.238879 1.303130 -1.159846 16 1 0 -0.397507 2.464333 0.393452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381747 0.000000 3 C 2.893219 2.114873 0.000000 4 C 3.054422 2.717426 1.379765 0.000000 5 C 2.716540 3.055147 2.425632 1.411051 0.000000 6 C 2.114522 2.892692 2.820526 2.425610 1.379750 7 H 1.082807 2.149046 3.557659 3.869455 3.383603 8 H 2.146893 1.083324 2.376688 2.756321 3.333222 9 H 3.668194 2.569025 1.081923 2.147100 3.407460 10 H 3.897680 3.438293 2.144973 1.089671 2.153700 11 H 3.437076 3.899013 3.391088 2.153733 1.089673 12 H 2.332967 2.883005 2.654558 2.755940 2.158529 13 H 2.884863 2.332672 1.085559 2.158494 2.755929 14 H 2.148997 1.082796 2.369960 3.384754 3.869169 15 H 1.083319 2.146848 3.557948 3.330478 2.754724 16 H 2.568659 3.667816 3.894137 3.407460 2.147117 6 7 8 9 10 6 C 0.000000 7 H 2.368838 0.000000 8 H 3.559266 3.083464 0.000000 9 H 3.894099 4.356859 2.535177 0.000000 10 H 3.390999 4.815588 3.143119 2.483463 0.000000 11 H 2.144930 4.133179 3.996251 4.278109 2.445771 12 H 1.085584 2.276044 3.752941 3.688234 3.830306 13 H 2.654753 3.221984 2.984845 1.811264 3.095493 14 H 3.555128 2.493825 1.818798 2.569857 4.135441 15 H 2.377663 1.818742 2.486322 4.331267 3.992136 16 H 1.081916 2.567190 4.333254 4.961345 4.278031 11 12 13 14 15 11 H 0.000000 12 H 3.095520 0.000000 13 H 3.830276 2.080722 0.000000 14 H 4.815992 3.217561 2.274995 0.000000 15 H 3.141027 2.986414 3.753675 3.083666 0.000000 16 H 2.483455 1.811224 3.688428 4.354057 2.537495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456168 -0.690834 -0.254895 2 6 0 -1.456829 0.690912 -0.253112 3 6 0 0.379972 1.410478 0.509171 4 6 0 1.260368 0.705231 -0.285362 5 6 0 1.260168 -0.705819 -0.284702 6 6 0 0.379234 -1.410048 0.510111 7 1 0 -1.984064 -1.248145 0.508781 8 1 0 -1.293849 1.244493 -1.169942 9 1 0 0.266473 2.480853 0.399751 10 1 0 1.846690 1.222129 -1.044589 11 1 0 1.846578 -1.223642 -1.043234 12 1 0 0.063541 -1.039644 1.480488 13 1 0 0.064670 1.041078 1.480030 14 1 0 -1.984248 1.245678 0.512727 15 1 0 -1.291715 -1.241826 -1.173014 16 1 0 0.265453 -2.480492 0.401730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993282 3.8661200 2.4555756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469317087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.112860281897 A.U. after 11 cycles Convg = 0.8679D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006204 0.000031981 0.000032382 2 6 -0.000027859 -0.000034809 -0.000018402 3 6 0.000019207 0.000000007 0.000024477 4 6 -0.000008678 -0.000028831 -0.000003169 5 6 -0.000035748 0.000011665 -0.000024092 6 6 0.000048004 0.000013503 0.000030576 7 1 -0.000003850 0.000001348 0.000004422 8 1 0.000002352 0.000000183 -0.000004163 9 1 0.000006681 0.000002817 0.000001383 10 1 0.000002420 0.000002065 -0.000006465 11 1 0.000002305 -0.000006537 -0.000009897 12 1 0.000001295 0.000000838 -0.000010329 13 1 0.000004344 0.000000732 -0.000002404 14 1 -0.000005120 -0.000005181 -0.000003913 15 1 0.000003495 0.000004359 -0.000008313 16 1 -0.000002644 0.000005860 -0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048004 RMS 0.000016071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036801 RMS 0.000005313 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02966 0.00247 0.00348 0.00459 0.00513 Eigenvalues --- 0.00613 0.00736 0.00886 0.01098 0.01136 Eigenvalues --- 0.01160 0.01245 0.01413 0.01484 0.01807 Eigenvalues --- 0.02000 0.02149 0.02438 0.02520 0.03353 Eigenvalues --- 0.03859 0.04322 0.04744 0.04974 0.05653 Eigenvalues --- 0.06141 0.07485 0.07780 0.18131 0.18454 Eigenvalues --- 0.20932 0.21019 0.21343 0.21642 0.22944 Eigenvalues --- 0.23001 0.26150 0.27158 0.34304 0.45551 Eigenvalues --- 0.47199 0.64604 Eigenvectors required to have negative eigenvalues: R3 R8 R7 R11 D77 1 0.34472 0.33073 0.22514 0.21099 0.17775 R25 D55 R18 D15 R2 1 0.17623 -0.17448 0.16440 -0.16129 0.15946 RFO step: Lambda0=5.822852282D-09 Lambda=-6.55584391D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018975 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 0.00003 0.00000 -0.00001 -0.00001 2.61111 R2 5.13352 0.00001 0.00000 0.00005 0.00005 5.13357 R3 3.99587 -0.00001 0.00000 -0.00004 -0.00004 3.99583 R4 2.04621 0.00001 0.00000 0.00000 0.00000 2.04621 R5 4.40867 -0.00001 0.00000 -0.00011 -0.00011 4.40856 R6 2.04718 0.00001 0.00000 0.00003 0.00003 2.04720 R7 4.85406 0.00000 0.00000 -0.00004 -0.00004 4.85402 R8 3.99653 0.00000 0.00000 0.00019 0.00019 3.99672 R9 5.13519 0.00000 0.00000 -0.00030 -0.00030 5.13489 R10 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R11 4.85475 0.00000 0.00000 0.00012 0.00012 4.85488 R12 4.40811 0.00000 0.00000 0.00035 0.00035 4.40846 R13 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 R14 2.60738 0.00001 0.00000 -0.00003 -0.00003 2.60734 R15 4.49129 0.00000 0.00000 0.00088 0.00088 4.49217 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R18 4.47857 -0.00001 0.00000 -0.00069 -0.00069 4.47788 R19 2.66650 0.00003 0.00000 0.00012 0.00012 2.66662 R20 5.20869 0.00000 0.00000 -0.00004 -0.00004 5.20866 R21 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R22 2.60735 0.00004 0.00000 0.00001 0.00001 2.60736 R23 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R24 5.20567 0.00000 0.00000 0.00059 0.00059 5.20627 R25 4.47646 -0.00001 0.00000 -0.00012 -0.00012 4.47633 R26 2.05146 -0.00001 0.00000 -0.00003 -0.00003 2.05143 R27 4.49313 0.00000 0.00000 0.00013 0.00013 4.49326 R28 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 A1 1.57681 0.00000 0.00000 -0.00016 -0.00016 1.57665 A2 1.91780 0.00000 0.00000 -0.00001 -0.00001 1.91779 A3 2.11011 0.00000 0.00000 0.00004 0.00004 2.11015 A4 1.72022 0.00000 0.00000 0.00015 0.00015 1.72037 A5 2.10573 0.00000 0.00000 -0.00003 -0.00003 2.10570 A6 2.34161 0.00000 0.00000 -0.00002 -0.00002 2.34159 A7 2.08563 0.00001 0.00000 -0.00008 -0.00008 2.08555 A8 0.87105 0.00001 0.00000 -0.00001 -0.00001 0.87105 A9 0.83493 0.00001 0.00000 0.00000 0.00000 0.83493 A10 1.28284 0.00000 0.00000 -0.00019 -0.00019 1.28264 A11 1.99320 0.00000 0.00000 -0.00002 -0.00002 1.99317 A12 1.35704 0.00000 0.00000 0.00009 0.00009 1.35713 A13 2.04372 0.00000 0.00000 0.00004 0.00004 2.04376 A14 0.75113 0.00000 0.00000 0.00001 0.00001 0.75114 A15 1.32898 0.00000 0.00000 -0.00006 -0.00006 1.32892 A16 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A17 1.57557 0.00000 0.00000 0.00018 0.00018 1.57575 A18 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10578 A19 2.34165 0.00000 0.00000 0.00000 0.00000 2.34165 A20 1.72213 0.00000 0.00000 -0.00020 -0.00020 1.72193 A21 2.11004 0.00000 0.00000 0.00006 0.00006 2.11011 A22 0.83470 0.00000 0.00000 0.00002 0.00002 0.83472 A23 0.87085 0.00000 0.00000 0.00002 0.00002 0.87087 A24 2.08604 0.00000 0.00000 -0.00039 -0.00039 2.08564 A25 1.32649 0.00000 0.00000 0.00049 0.00049 1.32698 A26 2.04200 0.00000 0.00000 0.00039 0.00039 2.04239 A27 1.99330 0.00000 0.00000 -0.00002 -0.00002 1.99329 A28 0.75110 0.00000 0.00000 -0.00003 -0.00003 0.75107 A29 1.35925 0.00000 0.00000 -0.00056 -0.00056 1.35869 A30 1.28210 0.00000 0.00000 -0.00025 -0.00025 1.28185 A31 2.11108 0.00000 0.00000 0.00001 0.00001 2.11109 A32 2.12516 0.00000 0.00000 0.00005 0.00005 2.12520 A33 2.21662 0.00000 0.00000 -0.00012 -0.00012 2.21649 A34 1.49448 0.00000 0.00000 0.00016 0.00016 1.49464 A35 1.98616 0.00000 0.00000 0.00004 0.00004 1.98621 A36 0.78646 0.00000 0.00000 -0.00002 -0.00002 0.78643 A37 1.97864 0.00000 0.00000 0.00001 0.00001 1.97866 A38 1.53508 0.00000 0.00000 -0.00021 -0.00021 1.53488 A39 1.25060 0.00000 0.00000 0.00020 0.00020 1.25081 A40 1.56538 0.00000 0.00000 -0.00004 -0.00004 1.56533 A41 2.15172 0.00000 0.00000 -0.00018 -0.00018 2.15154 A42 2.10688 0.00000 0.00000 -0.00001 -0.00001 2.10687 A43 2.09681 0.00000 0.00000 0.00003 0.00003 2.09684 A44 1.76773 0.00000 0.00000 -0.00019 -0.00019 1.76754 A45 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06546 A46 1.75403 0.00000 0.00000 -0.00019 -0.00019 1.75384 A47 1.56543 0.00000 0.00000 0.00002 0.00002 1.56545 A48 2.15121 0.00000 0.00000 -0.00005 -0.00005 2.15116 A49 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A50 2.06554 0.00000 0.00000 -0.00004 -0.00004 2.06550 A51 1.76660 0.00000 0.00000 0.00014 0.00014 1.76674 A52 2.09676 0.00000 0.00000 0.00007 0.00007 2.09683 A53 1.75340 0.00000 0.00000 -0.00004 -0.00004 1.75336 A54 2.21651 0.00000 0.00000 0.00003 0.00003 2.21655 A55 2.12521 0.00000 0.00000 -0.00001 -0.00001 2.12520 A56 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A57 1.25251 0.00000 0.00000 -0.00018 -0.00018 1.25232 A58 0.78645 0.00000 0.00000 0.00000 0.00000 0.78645 A59 1.53343 0.00000 0.00000 0.00013 0.00013 1.53356 A60 1.98696 0.00000 0.00000 -0.00009 -0.00009 1.98688 A61 1.97855 0.00000 0.00000 0.00001 0.00001 1.97856 A62 1.49591 0.00000 0.00000 -0.00015 -0.00015 1.49576 D1 -0.40384 -0.00001 0.00000 -0.00044 -0.00044 -0.40429 D2 0.00091 0.00000 0.00000 -0.00021 -0.00021 0.00070 D3 1.38376 0.00000 0.00000 0.00004 0.00004 1.38380 D4 -0.37177 -0.00001 0.00000 -0.00073 -0.00073 -0.37250 D5 -0.86112 -0.00001 0.00000 -0.00029 -0.00029 -0.86141 D6 -2.18505 0.00000 0.00000 0.00012 0.00012 -2.18493 D7 0.00253 0.00000 0.00000 -0.00059 -0.00058 0.00194 D8 0.40728 0.00000 0.00000 -0.00035 -0.00035 0.40693 D9 1.79013 0.00000 0.00000 -0.00010 -0.00010 1.79003 D10 0.03461 0.00000 0.00000 -0.00087 -0.00087 0.03374 D11 -0.45474 0.00000 0.00000 -0.00043 -0.00043 -0.45518 D12 -1.77868 0.00000 0.00000 -0.00002 -0.00002 -1.77870 D13 1.78255 0.00000 0.00000 -0.00063 -0.00063 1.78191 D14 2.18730 0.00000 0.00000 -0.00040 -0.00040 2.18690 D15 -2.71303 0.00000 0.00000 -0.00015 -0.00015 -2.71318 D16 1.81463 0.00000 0.00000 -0.00092 -0.00092 1.81371 D17 1.32528 0.00000 0.00000 -0.00048 -0.00048 1.32479 D18 0.00134 0.00000 0.00000 -0.00007 -0.00007 0.00127 D19 0.45886 0.00000 0.00000 -0.00050 -0.00050 0.45837 D20 0.86362 0.00000 0.00000 -0.00026 -0.00026 0.86335 D21 2.24647 0.00000 0.00000 -0.00001 -0.00001 2.24645 D22 0.49094 0.00000 0.00000 -0.00078 -0.00078 0.49016 D23 0.00159 0.00000 0.00000 -0.00035 -0.00035 0.00124 D24 -1.32235 0.00000 0.00000 0.00006 0.00006 -1.32228 D25 -1.78658 0.00000 0.00000 -0.00067 -0.00067 -1.78725 D26 -1.38183 0.00000 0.00000 -0.00043 -0.00043 -1.38226 D27 0.00102 0.00000 0.00000 -0.00018 -0.00018 0.00084 D28 -1.75450 0.00000 0.00000 -0.00095 -0.00095 -1.75545 D29 -2.24385 0.00000 0.00000 -0.00052 -0.00052 -2.24437 D30 2.71540 0.00000 0.00000 -0.00011 -0.00011 2.71529 D31 -0.02717 0.00000 0.00000 -0.00081 -0.00081 -0.02799 D32 0.37758 0.00000 0.00000 -0.00058 -0.00058 0.37700 D33 1.76043 0.00000 0.00000 -0.00033 -0.00033 1.76010 D34 0.00490 0.00000 0.00000 -0.00110 -0.00110 0.00381 D35 -0.48445 0.00000 0.00000 -0.00066 -0.00066 -0.48511 D36 -1.80838 0.00000 0.00000 -0.00025 -0.00025 -1.80863 D37 -0.00175 0.00000 0.00000 0.00041 0.00041 -0.00135 D38 -2.17211 0.00000 0.00000 0.00047 0.00047 -2.17164 D39 -2.20787 0.00000 0.00000 0.00049 0.00049 -2.20738 D40 1.90496 0.00000 0.00000 0.00056 0.00056 1.90552 D41 -1.76324 0.00000 0.00000 0.00007 0.00007 -1.76317 D42 2.34959 0.00000 0.00000 0.00014 0.00014 2.34973 D43 -2.77940 0.00000 0.00000 0.00006 0.00005 -2.77934 D44 1.33343 0.00000 0.00000 0.00012 0.00012 1.33355 D45 -0.00175 0.00000 0.00000 0.00040 0.00040 -0.00135 D46 2.16873 0.00000 0.00000 0.00025 0.00025 2.16898 D47 2.77968 0.00000 0.00000 -0.00009 -0.00009 2.77959 D48 -1.33303 0.00000 0.00000 -0.00024 -0.00024 -1.33327 D49 1.76335 0.00000 0.00000 -0.00002 -0.00002 1.76333 D50 -2.34936 0.00000 0.00000 -0.00018 -0.00018 -2.34953 D51 2.20359 0.00000 0.00000 0.00044 0.00044 2.20403 D52 -1.90911 0.00000 0.00000 0.00029 0.00029 -1.90883 D53 -2.97155 0.00000 0.00000 0.00005 0.00005 -2.97151 D54 -0.01194 0.00000 0.00000 -0.00002 -0.00002 -0.01196 D55 0.58449 0.00000 0.00000 -0.00015 -0.00015 0.58434 D56 -2.73908 0.00000 0.00000 -0.00022 -0.00022 -2.73930 D57 -0.98935 0.00000 0.00000 -0.00040 -0.00040 -0.98974 D58 1.97027 0.00000 0.00000 -0.00046 -0.00046 1.96981 D59 1.94502 0.00000 0.00000 0.00029 0.00029 1.94531 D60 0.00089 0.00000 0.00000 -0.00021 -0.00021 0.00068 D61 -0.72204 0.00000 0.00000 -0.00021 -0.00021 -0.72224 D62 2.24068 0.00000 0.00000 -0.00028 -0.00028 2.24040 D63 0.34694 0.00000 0.00000 -0.00030 -0.00030 0.34665 D64 0.72335 0.00000 0.00000 0.00000 0.00000 0.72335 D65 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D66 2.96314 0.00000 0.00000 -0.00008 -0.00008 2.96307 D67 1.06941 0.00000 0.00000 -0.00010 -0.00010 1.06931 D68 -0.34427 0.00000 0.00000 -0.00030 -0.00030 -0.34458 D69 -1.06720 0.00000 0.00000 -0.00031 -0.00031 -1.06750 D70 1.89552 0.00000 0.00000 -0.00037 -0.00037 1.89514 D71 0.00178 0.00000 0.00000 -0.00040 -0.00040 0.00139 D72 -2.23946 0.00000 0.00000 0.00006 0.00006 -2.23941 D73 -2.96239 0.00000 0.00000 0.00005 0.00005 -2.96234 D74 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D75 -1.89341 0.00000 0.00000 -0.00004 -0.00004 -1.89345 D76 0.99205 0.00000 0.00000 -0.00017 -0.00017 0.99188 D77 -0.58442 0.00000 0.00000 0.00007 0.00007 -0.58435 D78 2.97160 0.00000 0.00000 0.00007 0.00007 2.97167 D79 -1.96747 0.00000 0.00000 -0.00009 -0.00009 -1.96757 D80 2.73924 0.00000 0.00000 0.00015 0.00015 2.73939 D81 0.01207 0.00000 0.00000 0.00015 0.00015 0.01222 D82 1.01570 0.00000 0.00000 0.00025 0.00025 1.01595 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-2.986771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0 ! ! R2 R(1,5) 2.7165 -DE/DX = 0.0 ! ! R3 R(1,6) 2.1145 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R5 R(1,12) 2.333 -DE/DX = 0.0 ! ! R6 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R7 R(1,16) 2.5687 -DE/DX = 0.0 ! ! R8 R(2,3) 2.1149 -DE/DX = 0.0 ! ! R9 R(2,4) 2.7174 -DE/DX = 0.0 ! ! R10 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R11 R(2,9) 2.569 -DE/DX = 0.0 ! ! R12 R(2,13) 2.3327 -DE/DX = 0.0 ! ! R13 R(2,14) 1.0828 -DE/DX = 0.0 ! ! R14 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R15 R(3,8) 2.3767 -DE/DX = 0.0 ! ! R16 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R17 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(3,14) 2.37 -DE/DX = 0.0 ! ! R19 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R20 R(4,8) 2.7563 -DE/DX = 0.0 ! ! R21 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R22 R(5,6) 1.3797 -DE/DX = 0.0 ! ! R23 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R24 R(5,15) 2.7547 -DE/DX = 0.0 ! ! R25 R(6,7) 2.3688 -DE/DX = 0.0 ! ! R26 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R27 R(6,15) 2.3777 -DE/DX = 0.0 ! ! R28 R(6,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,5) 90.3443 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8817 -DE/DX = 0.0 ! ! A3 A(2,1,7) 120.9004 -DE/DX = 0.0 ! ! A4 A(2,1,12) 98.5612 -DE/DX = 0.0 ! ! A5 A(2,1,15) 120.6492 -DE/DX = 0.0 ! ! A6 A(2,1,16) 134.1643 -DE/DX = 0.0 ! ! A7 A(5,1,7) 119.4977 -DE/DX = 0.0 ! ! A8 A(5,1,12) 49.9078 -DE/DX = 0.0 ! ! A9 A(5,1,16) 47.838 -DE/DX = 0.0 ! ! A10 A(7,1,12) 73.5012 -DE/DX = 0.0 ! ! A11 A(7,1,15) 114.2019 -DE/DX = 0.0 ! ! A12 A(7,1,16) 77.7529 -DE/DX = 0.0 ! ! A13 A(12,1,15) 117.0963 -DE/DX = 0.0 ! ! A14 A(12,1,16) 43.0365 -DE/DX = 0.0 ! ! A15 A(15,1,16) 76.1451 -DE/DX = 0.0 ! ! A16 A(1,2,3) 109.8945 -DE/DX = 0.0 ! ! A17 A(1,2,4) 90.2736 -DE/DX = 0.0 ! ! A18 A(1,2,8) 120.6531 -DE/DX = 0.0 ! ! A19 A(1,2,9) 134.1665 -DE/DX = 0.0 ! ! A20 A(1,2,13) 98.671 -DE/DX = 0.0 ! ! A21 A(1,2,14) 120.8966 -DE/DX = 0.0 ! ! A22 A(4,2,9) 47.8249 -DE/DX = 0.0 ! ! A23 A(4,2,13) 49.8962 -DE/DX = 0.0 ! ! A24 A(4,2,14) 119.5211 -DE/DX = 0.0 ! ! A25 A(8,2,9) 76.0024 -DE/DX = 0.0 ! ! A26 A(8,2,13) 116.9981 -DE/DX = 0.0 ! ! A27 A(8,2,14) 114.2079 -DE/DX = 0.0 ! ! A28 A(9,2,13) 43.0349 -DE/DX = 0.0 ! ! A29 A(9,2,14) 77.8793 -DE/DX = 0.0 ! ! A30 A(13,2,14) 73.459 -DE/DX = 0.0 ! ! A31 A(4,3,9) 120.9559 -DE/DX = 0.0 ! ! A32 A(4,3,13) 121.7626 -DE/DX = 0.0 ! ! A33 A(4,3,14) 127.0027 -DE/DX = 0.0 ! ! A34 A(8,3,9) 85.6276 -DE/DX = 0.0 ! ! A35 A(8,3,13) 113.7987 -DE/DX = 0.0 ! ! A36 A(8,3,14) 45.0607 -DE/DX = 0.0 ! ! A37 A(9,3,13) 113.3678 -DE/DX = 0.0 ! ! A38 A(9,3,14) 87.9539 -DE/DX = 0.0 ! ! A39 A(13,3,14) 71.6542 -DE/DX = 0.0 ! ! A40 A(2,4,5) 89.6896 -DE/DX = 0.0 ! ! A41 A(2,4,10) 123.2844 -DE/DX = 0.0 ! ! A42 A(3,4,5) 120.7155 -DE/DX = 0.0 ! ! A43 A(3,4,10) 120.1383 -DE/DX = 0.0 ! ! A44 A(5,4,8) 101.2835 -DE/DX = 0.0 ! ! A45 A(5,4,10) 118.3439 -DE/DX = 0.0 ! ! A46 A(8,4,10) 100.4983 -DE/DX = 0.0 ! ! A47 A(1,5,4) 89.6924 -DE/DX = 0.0 ! ! A48 A(1,5,11) 123.2553 -DE/DX = 0.0 ! ! A49 A(4,5,6) 120.7147 -DE/DX = 0.0 ! ! A50 A(4,5,11) 118.3468 -DE/DX = 0.0 ! ! A51 A(4,5,15) 101.2189 -DE/DX = 0.0 ! ! A52 A(6,5,11) 120.1354 -DE/DX = 0.0 ! ! A53 A(11,5,15) 100.4622 -DE/DX = 0.0 ! ! A54 A(5,6,7) 126.9969 -DE/DX = 0.0 ! ! A55 A(5,6,12) 121.7654 -DE/DX = 0.0 ! ! A56 A(5,6,16) 120.9594 -DE/DX = 0.0 ! ! A57 A(7,6,12) 71.7633 -DE/DX = 0.0 ! ! A58 A(7,6,15) 45.0605 -DE/DX = 0.0 ! ! A59 A(7,6,16) 87.8593 -DE/DX = 0.0 ! ! A60 A(12,6,15) 113.8446 -DE/DX = 0.0 ! ! A61 A(12,6,16) 113.3625 -DE/DX = 0.0 ! ! A62 A(15,6,16) 85.7091 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -23.1385 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0521 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 79.2835 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -21.3006 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) -49.3383 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -125.1943 -DE/DX = 0.0 ! ! D7 D(6,1,2,3) 0.1449 -DE/DX = 0.0 ! ! D8 D(6,1,2,4) 23.3355 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) 102.5669 -DE/DX = 0.0 ! ! D10 D(6,1,2,9) 1.9828 -DE/DX = 0.0 ! ! D11 D(6,1,2,13) -26.0549 -DE/DX = 0.0 ! ! D12 D(6,1,2,14) -101.9109 -DE/DX = 0.0 ! ! D13 D(7,1,2,3) 102.1325 -DE/DX = 0.0 ! ! D14 D(7,1,2,4) 125.3232 -DE/DX = 0.0 ! ! D15 D(7,1,2,8) -155.4454 -DE/DX = 0.0 ! ! D16 D(7,1,2,9) 103.9704 -DE/DX = 0.0 ! ! D17 D(7,1,2,13) 75.9327 -DE/DX = 0.0 ! ! D18 D(7,1,2,14) 0.0768 -DE/DX = 0.0 ! ! D19 D(12,1,2,3) 26.2909 -DE/DX = 0.0 ! ! D20 D(12,1,2,4) 49.4815 -DE/DX = 0.0 ! ! D21 D(12,1,2,8) 128.713 -DE/DX = 0.0 ! ! D22 D(12,1,2,9) 28.1288 -DE/DX = 0.0 ! ! D23 D(12,1,2,13) 0.0911 -DE/DX = 0.0 ! ! D24 D(12,1,2,14) -75.7649 -DE/DX = 0.0 ! ! D25 D(15,1,2,3) -102.3634 -DE/DX = 0.0 ! ! D26 D(15,1,2,4) -79.1728 -DE/DX = 0.0 ! ! D27 D(15,1,2,8) 0.0586 -DE/DX = 0.0 ! ! D28 D(15,1,2,9) -100.5255 -DE/DX = 0.0 ! ! D29 D(15,1,2,13) -128.5632 -DE/DX = 0.0 ! ! D30 D(15,1,2,14) 155.5808 -DE/DX = 0.0 ! ! D31 D(16,1,2,3) -1.5569 -DE/DX = 0.0 ! ! D32 D(16,1,2,4) 21.6337 -DE/DX = 0.0 ! ! D33 D(16,1,2,8) 100.8652 -DE/DX = 0.0 ! ! D34 D(16,1,2,9) 0.281 -DE/DX = 0.0 ! ! D35 D(16,1,2,13) -27.7567 -DE/DX = 0.0 ! ! D36 D(16,1,2,14) -103.6127 -DE/DX = 0.0 ! ! D37 D(2,1,5,4) -0.1003 -DE/DX = 0.0 ! ! D38 D(2,1,5,11) -124.4525 -DE/DX = 0.0 ! ! D39 D(7,1,5,4) -126.5018 -DE/DX = 0.0 ! ! D40 D(7,1,5,11) 109.146 -DE/DX = 0.0 ! ! D41 D(12,1,5,4) -101.0261 -DE/DX = 0.0 ! ! D42 D(12,1,5,11) 134.6217 -DE/DX = 0.0 ! ! D43 D(16,1,5,4) -159.2478 -DE/DX = 0.0 ! ! D44 D(16,1,5,11) 76.4 -DE/DX = 0.0 ! ! D45 D(1,2,4,5) -0.1003 -DE/DX = 0.0 ! ! D46 D(1,2,4,10) 124.259 -DE/DX = 0.0 ! ! D47 D(9,2,4,5) 159.2639 -DE/DX = 0.0 ! ! D48 D(9,2,4,10) -76.3768 -DE/DX = 0.0 ! ! D49 D(13,2,4,5) 101.0325 -DE/DX = 0.0 ! ! D50 D(13,2,4,10) -134.6082 -DE/DX = 0.0 ! ! D51 D(14,2,4,5) 126.2565 -DE/DX = 0.0 ! ! D52 D(14,2,4,10) -109.3842 -DE/DX = 0.0 ! ! D53 D(9,3,4,5) -170.2575 -DE/DX = 0.0 ! ! D54 D(9,3,4,10) -0.6839 -DE/DX = 0.0 ! ! D55 D(13,3,4,5) 33.4887 -DE/DX = 0.0 ! ! D56 D(13,3,4,10) -156.9376 -DE/DX = 0.0 ! ! D57 D(14,3,4,5) -56.6855 -DE/DX = 0.0 ! ! D58 D(14,3,4,10) 112.8882 -DE/DX = 0.0 ! ! D59 D(4,3,8,2) 111.4414 -DE/DX = 0.0 ! ! D60 D(2,4,5,1) 0.051 -DE/DX = 0.0 ! ! D61 D(2,4,5,6) -41.3696 -DE/DX = 0.0 ! ! D62 D(2,4,5,11) 128.3815 -DE/DX = 0.0 ! ! D63 D(2,4,5,15) 19.8784 -DE/DX = 0.0 ! ! D64 D(3,4,5,1) 41.4451 -DE/DX = 0.0 ! ! D65 D(3,4,5,6) 0.0245 -DE/DX = 0.0 ! ! D66 D(3,4,5,11) 169.7757 -DE/DX = 0.0 ! ! D67 D(3,4,5,15) 61.2726 -DE/DX = 0.0 ! ! D68 D(8,4,5,1) -19.7253 -DE/DX = 0.0 ! ! D69 D(8,4,5,6) -61.1459 -DE/DX = 0.0 ! ! D70 D(8,4,5,11) 108.6052 -DE/DX = 0.0 ! ! D71 D(8,4,5,15) 0.1021 -DE/DX = 0.0 ! ! D72 D(10,4,5,1) -128.3117 -DE/DX = 0.0 ! ! D73 D(10,4,5,6) -169.7323 -DE/DX = 0.0 ! ! D74 D(10,4,5,11) 0.0188 -DE/DX = 0.0 ! ! D75 D(10,4,5,15) -108.4843 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) 56.8404 -DE/DX = 0.0 ! ! D77 D(4,5,6,12) -33.4849 -DE/DX = 0.0 ! ! D78 D(4,5,6,16) 170.2601 -DE/DX = 0.0 ! ! D79 D(11,5,6,7) -112.728 -DE/DX = 0.0 ! ! D80 D(11,5,6,12) 156.9467 -DE/DX = 0.0 ! ! D81 D(11,5,6,16) 0.6916 -DE/DX = 0.0 ! ! D82 D(6,5,15,1) 58.1951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419428 0.762249 -0.238743 2 6 0 1.489205 -0.617728 -0.234319 3 6 0 -0.318496 -1.427349 0.506906 4 6 0 -1.223271 -0.768086 -0.299634 5 6 0 -1.293685 0.641205 -0.301661 6 6 0 -0.458903 1.389676 0.502479 7 1 0 1.909374 1.346274 0.530242 8 1 0 1.365382 -1.179960 -1.152009 9 1 0 -0.150247 -2.490842 0.400917 10 1 0 -1.773642 -1.314668 -1.064959 11 1 0 -1.895927 1.128043 -1.068265 12 1 0 -0.136992 1.036795 1.477333 13 1 0 -0.033999 -1.041374 1.480828 14 1 0 2.034295 -1.144405 0.538943 15 1 0 1.238879 1.303130 -1.159846 16 1 0 -0.397507 2.464333 0.393452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381747 0.000000 3 C 2.893219 2.114873 0.000000 4 C 3.054422 2.717426 1.379765 0.000000 5 C 2.716540 3.055147 2.425632 1.411051 0.000000 6 C 2.114522 2.892692 2.820526 2.425610 1.379750 7 H 1.082807 2.149046 3.557659 3.869455 3.383603 8 H 2.146893 1.083324 2.376688 2.756321 3.333222 9 H 3.668194 2.569025 1.081923 2.147100 3.407460 10 H 3.897680 3.438293 2.144973 1.089671 2.153700 11 H 3.437076 3.899013 3.391088 2.153733 1.089673 12 H 2.332967 2.883005 2.654558 2.755940 2.158529 13 H 2.884863 2.332672 1.085559 2.158494 2.755929 14 H 2.148997 1.082796 2.369960 3.384754 3.869169 15 H 1.083319 2.146848 3.557948 3.330478 2.754724 16 H 2.568659 3.667816 3.894137 3.407460 2.147117 6 7 8 9 10 6 C 0.000000 7 H 2.368838 0.000000 8 H 3.559266 3.083464 0.000000 9 H 3.894099 4.356859 2.535177 0.000000 10 H 3.390999 4.815588 3.143119 2.483463 0.000000 11 H 2.144930 4.133179 3.996251 4.278109 2.445771 12 H 1.085584 2.276044 3.752941 3.688234 3.830306 13 H 2.654753 3.221984 2.984845 1.811264 3.095493 14 H 3.555128 2.493825 1.818798 2.569857 4.135441 15 H 2.377663 1.818742 2.486322 4.331267 3.992136 16 H 1.081916 2.567190 4.333254 4.961345 4.278031 11 12 13 14 15 11 H 0.000000 12 H 3.095520 0.000000 13 H 3.830276 2.080722 0.000000 14 H 4.815992 3.217561 2.274995 0.000000 15 H 3.141027 2.986414 3.753675 3.083666 0.000000 16 H 2.483455 1.811224 3.688428 4.354057 2.537495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456168 -0.690834 -0.254895 2 6 0 -1.456829 0.690912 -0.253112 3 6 0 0.379972 1.410478 0.509171 4 6 0 1.260368 0.705231 -0.285362 5 6 0 1.260168 -0.705819 -0.284702 6 6 0 0.379234 -1.410048 0.510111 7 1 0 -1.984064 -1.248145 0.508781 8 1 0 -1.293849 1.244493 -1.169942 9 1 0 0.266473 2.480853 0.399751 10 1 0 1.846690 1.222129 -1.044589 11 1 0 1.846578 -1.223642 -1.043234 12 1 0 0.063541 -1.039644 1.480488 13 1 0 0.064670 1.041078 1.480030 14 1 0 -1.984248 1.245678 0.512727 15 1 0 -1.291715 -1.241826 -1.173014 16 1 0 0.265453 -2.480492 0.401730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993282 3.8661200 2.4555756 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.27707 0.50622 -0.11909 -0.12819 -0.40895 2 1PX 0.04591 -0.04492 -0.03286 0.05740 0.03682 3 1PY 0.06283 0.14399 0.08524 -0.08307 0.27848 4 1PZ 0.01266 -0.00492 -0.01093 0.06215 0.00356 5 2 C 1S 0.27698 0.50616 0.11960 -0.12782 0.40906 6 1PX 0.04594 -0.04478 0.03278 0.05739 -0.03708 7 1PY -0.06288 -0.14406 0.08508 0.08323 0.27840 8 1PZ 0.01245 -0.00528 0.01092 0.06221 -0.00284 9 3 C 1S 0.34927 -0.08950 0.47061 0.36864 -0.04148 10 1PX 0.04146 -0.11783 0.05600 -0.05848 -0.16476 11 1PY -0.09849 0.03985 0.01108 0.08501 0.02303 12 1PZ -0.05779 0.03549 -0.05754 0.12098 0.05075 13 4 C 1S 0.42075 -0.30412 0.28777 -0.26966 -0.18304 14 1PX -0.08916 -0.01580 -0.08307 -0.14987 -0.01592 15 1PY -0.06851 0.06935 0.20473 0.20403 -0.12129 16 1PZ 0.05903 -0.01167 0.06464 0.17727 -0.00869 17 5 C 1S 0.42084 -0.30389 -0.28790 -0.26954 0.18333 18 1PX -0.08920 -0.01590 0.08315 -0.14997 0.01614 19 1PY 0.06853 -0.06953 0.20461 -0.20391 -0.12099 20 1PZ 0.05895 -0.01156 -0.06474 0.17745 0.00872 21 6 C 1S 0.34943 -0.08908 -0.47054 0.36875 0.04115 22 1PX 0.04151 -0.11785 -0.05609 -0.05845 0.16482 23 1PY 0.09843 -0.03978 0.01116 -0.08491 0.02313 24 1PZ -0.05789 0.03542 0.05757 0.12103 -0.05059 25 7 H 1S 0.11321 0.21072 -0.07925 -0.01916 -0.28970 26 8 H 1S 0.11889 0.19662 0.08223 -0.05922 0.27200 27 9 H 1S 0.12141 -0.01638 0.22682 0.21650 0.00722 28 10 H 1S 0.13871 -0.12367 0.13516 -0.18307 -0.11903 29 11 H 1S 0.13874 -0.12357 -0.13524 -0.18299 0.11920 30 12 H 1S 0.16154 -0.00766 -0.17518 0.23629 -0.03397 31 13 H 1S 0.16149 -0.00783 0.17530 0.23627 0.03396 32 14 H 1S 0.11317 0.21066 0.07937 -0.01896 0.28970 33 15 H 1S 0.11895 0.19664 -0.08192 -0.05957 -0.27193 34 16 H 1S 0.12148 -0.01618 -0.22679 0.21656 -0.00750 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14380 -0.01019 -0.00295 -0.02068 0.02217 2 1PX 0.03161 0.00553 -0.20042 0.10993 0.11549 3 1PY 0.09379 0.09544 -0.04533 -0.19056 0.56141 4 1PZ 0.05029 0.13623 0.42601 -0.22214 -0.02916 5 2 C 1S 0.14379 -0.01051 -0.00315 -0.02079 0.02200 6 1PX -0.03208 0.00568 -0.20012 0.10976 0.11603 7 1PY 0.09353 -0.09598 0.04390 0.19119 -0.56129 8 1PZ -0.04914 0.13631 0.42633 -0.22176 -0.03072 9 3 C 1S -0.23988 -0.05993 -0.00895 -0.00431 0.02875 10 1PX 0.14979 -0.01554 -0.08291 -0.24092 -0.00983 11 1PY -0.11946 -0.34607 0.09877 0.04837 0.04987 12 1PZ -0.25283 0.15570 0.15913 0.30675 0.14756 13 4 C 1S 0.28066 -0.00152 0.02491 -0.01984 -0.01996 14 1PX 0.07055 -0.13036 0.20756 0.18651 0.14039 15 1PY 0.16637 -0.29718 -0.03816 -0.28623 0.05518 16 1PZ -0.11745 0.23188 -0.13202 -0.16003 -0.07105 17 5 C 1S -0.28053 -0.00125 0.02520 -0.01993 -0.01960 18 1PX -0.07040 -0.13024 0.20779 0.18652 0.14026 19 1PY 0.16690 0.29728 0.03779 0.28608 -0.05536 20 1PZ 0.11733 0.23142 -0.13242 -0.16010 -0.07059 21 6 C 1S 0.23974 -0.06023 -0.00946 -0.00415 0.02879 22 1PX -0.15002 -0.01546 -0.08319 -0.24096 -0.00970 23 1PY -0.11891 0.34635 -0.09869 -0.04804 -0.04819 24 1PZ 0.25321 0.15504 0.15853 0.30684 0.14824 25 7 H 1S -0.07748 0.02114 0.28221 -0.07442 -0.25518 26 8 H 1S 0.12440 -0.11935 -0.24218 0.19871 -0.17008 27 9 H 1S -0.18754 -0.26302 0.05775 0.03523 0.03446 28 10 H 1S 0.25959 -0.24408 0.13805 0.04728 0.10225 29 11 H 1S -0.25963 -0.24381 0.13852 0.04709 0.10224 30 12 H 1S 0.24406 0.14790 0.10434 0.23690 0.10570 31 13 H 1S -0.24382 0.14819 0.10493 0.23677 0.10495 32 14 H 1S 0.07785 0.02119 0.28212 -0.07459 -0.25526 33 15 H 1S -0.12506 -0.11891 -0.24203 0.19875 -0.16998 34 16 H 1S 0.18730 -0.26322 0.05767 0.03532 0.03329 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02230 0.01006 0.00128 0.00355 0.00031 2 1PX -0.00051 -0.30507 0.11494 -0.16885 -0.15826 3 1PY -0.00441 -0.03413 -0.00206 0.10866 -0.00158 4 1PZ 0.04579 -0.18530 -0.27268 -0.04862 0.37582 5 2 C 1S -0.02242 0.01001 -0.00089 0.00358 -0.00037 6 1PX 0.00006 -0.30114 -0.12345 -0.16825 0.15888 7 1PY -0.00265 0.03434 -0.00160 -0.10870 -0.00034 8 1PZ -0.04518 -0.19386 0.26690 -0.05013 -0.37566 9 3 C 1S -0.05077 -0.00624 -0.05281 0.00561 -0.01053 10 1PX -0.08755 0.31457 -0.10867 0.07380 -0.10639 11 1PY 0.48460 -0.04611 -0.01240 0.32966 -0.05794 12 1PZ -0.11815 0.22141 0.29850 -0.03615 0.23687 13 4 C 1S -0.06365 0.02198 0.06580 0.04712 0.02015 14 1PX 0.14247 0.28062 0.25578 0.04330 0.14692 15 1PY 0.00378 0.18457 0.02909 -0.38687 -0.00431 16 1PZ -0.20136 0.27920 -0.20259 0.19784 -0.13831 17 5 C 1S 0.06370 0.02413 -0.06530 0.04679 -0.02042 18 1PX -0.14309 0.28844 -0.24663 0.04149 -0.14752 19 1PY 0.00432 -0.18524 0.02173 0.38707 -0.00644 20 1PZ 0.20123 0.27311 0.21062 0.19920 0.13678 21 6 C 1S 0.05070 -0.00784 0.05257 0.00586 0.01053 22 1PX 0.08740 0.31110 0.11887 0.07494 0.10563 23 1PY 0.48477 0.04682 -0.01021 -0.33014 -0.05584 24 1PZ 0.11723 0.23112 -0.29084 -0.03845 -0.23665 25 7 H 1S 0.03546 0.02846 -0.20508 -0.00832 0.28230 26 8 H 1S 0.02461 0.09500 -0.19825 -0.03077 0.27935 27 9 H 1S 0.34734 -0.08411 -0.05557 0.26936 -0.06351 28 10 H 1S 0.12678 0.05023 0.27393 -0.22143 0.16263 29 11 H 1S -0.12706 0.05881 -0.27122 -0.22349 -0.16124 30 12 H 1S 0.18655 0.09458 -0.19862 -0.15945 -0.18399 31 13 H 1S -0.18686 0.08802 0.20220 -0.15746 0.18503 32 14 H 1S -0.03451 0.02152 0.20579 -0.00936 -0.28248 33 15 H 1S -0.02437 0.08845 0.20128 -0.03182 -0.27947 34 16 H 1S -0.34736 -0.08598 0.05192 0.26997 0.06165 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09827 1 1 C 1S -0.02486 0.07538 0.04527 0.07021 -0.05851 2 1PX 0.22231 0.47505 0.21346 0.48732 -0.34842 3 1PY 0.02173 -0.10025 -0.04209 -0.07041 0.05636 4 1PZ 0.11069 0.18505 0.09079 0.19732 -0.14672 5 2 C 1S 0.02624 0.07486 0.04547 -0.07004 0.05846 6 1PX -0.21361 0.47942 0.21484 -0.48691 0.34851 7 1PY 0.02367 0.09976 0.04224 -0.07019 0.05630 8 1PZ -0.10736 0.18659 0.09097 -0.19679 0.14629 9 3 C 1S -0.05794 -0.04394 -0.08133 0.01811 -0.04931 10 1PX 0.46846 0.03085 0.47990 0.03076 0.34794 11 1PY 0.16049 0.03677 0.14480 -0.00625 0.09828 12 1PZ 0.26385 -0.04505 0.28342 0.02190 0.17975 13 4 C 1S -0.00046 0.00638 -0.00422 -0.01678 -0.05362 14 1PX 0.20975 0.33987 -0.22850 -0.34386 -0.30372 15 1PY 0.03554 0.02158 -0.04738 -0.00942 -0.00294 16 1PZ 0.25691 0.29429 -0.20866 -0.29277 -0.29851 17 5 C 1S 0.00056 0.00635 -0.00425 0.01673 0.05368 18 1PX -0.20320 0.34360 -0.22915 0.34332 0.30355 19 1PY 0.03499 -0.02203 0.04729 -0.00913 -0.00279 20 1PZ -0.25138 0.29914 -0.20943 0.29242 0.29868 21 6 C 1S 0.05714 -0.04499 -0.08130 -0.01831 0.04925 22 1PX -0.46750 0.03951 0.47971 -0.02961 -0.34797 23 1PY 0.15966 -0.03973 -0.14463 -0.00661 0.09819 24 1PZ -0.26490 -0.04009 0.28385 -0.02112 -0.18007 25 7 H 1S -0.05222 0.01072 0.04873 -0.04311 -0.00072 26 8 H 1S 0.07605 0.02295 0.04284 0.03143 -0.00200 27 9 H 1S 0.04140 0.00838 0.00709 0.00184 -0.02127 28 10 H 1S -0.05385 -0.00614 -0.03362 0.01096 0.00099 29 11 H 1S 0.05367 -0.00717 -0.03354 -0.01097 -0.00095 30 12 H 1S 0.00574 -0.09713 0.01212 -0.07275 -0.01735 31 13 H 1S -0.00750 -0.09704 0.01195 0.07281 0.01736 32 14 H 1S 0.05210 0.00945 0.04835 0.04301 0.00085 33 15 H 1S -0.07535 0.02405 0.04268 -0.03113 0.00188 34 16 H 1S -0.04126 0.00910 0.00710 -0.00186 0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20970 0.21010 0.21630 1 1 C 1S 0.01089 0.00313 0.20542 -0.02273 0.01609 2 1PX 0.00024 0.01151 0.06596 0.17338 0.00053 3 1PY 0.02361 -0.00157 0.62720 0.02886 -0.01621 4 1PZ 0.00047 -0.00452 0.03128 -0.39885 -0.04770 5 2 C 1S -0.01088 0.00307 -0.20484 -0.02717 0.01629 6 1PX -0.00025 0.01133 -0.07041 0.17105 0.00040 7 1PY 0.02361 0.00216 0.62769 -0.01375 0.01619 8 1PZ -0.00051 -0.00452 -0.02069 -0.39967 -0.04752 9 3 C 1S -0.03955 -0.14398 0.02953 -0.01817 0.14540 10 1PX -0.13003 -0.22010 0.00125 -0.00907 0.10949 11 1PY 0.22594 0.08949 0.00141 0.03994 -0.40393 12 1PZ 0.02695 0.31183 0.00566 -0.01844 0.07989 13 4 C 1S -0.14337 0.07213 0.00599 0.02399 -0.24199 14 1PX -0.05706 -0.29659 -0.00646 -0.00110 0.07241 15 1PY 0.56922 0.06242 -0.03724 0.01666 -0.15088 16 1PZ 0.04713 0.29513 -0.00653 0.00444 -0.06980 17 5 C 1S 0.14333 0.07213 -0.00656 0.02407 -0.24192 18 1PX 0.05728 -0.29690 0.00681 -0.00123 0.07217 19 1PY 0.56918 -0.06208 -0.03684 -0.01772 0.15048 20 1PZ -0.04768 0.29514 0.00613 0.00471 -0.06965 21 6 C 1S 0.03959 -0.14407 -0.02884 -0.01906 0.14527 22 1PX 0.13013 -0.22031 -0.00086 -0.00928 0.10925 23 1PY 0.22598 -0.08910 0.00245 -0.03986 0.40411 24 1PZ -0.02710 0.31194 -0.00542 -0.01812 0.08006 25 7 H 1S 0.00913 0.00550 0.16090 0.41437 0.02796 26 8 H 1S -0.00335 -0.00756 -0.16258 -0.36752 -0.06323 27 9 H 1S -0.24690 0.04553 -0.02627 -0.02856 0.29817 28 10 H 1S -0.11079 0.31072 0.01454 -0.02053 0.16598 29 11 H 1S 0.11079 0.31082 -0.01447 -0.02090 0.16613 30 12 H 1S -0.07521 -0.20592 0.01910 0.03866 -0.28631 31 13 H 1S 0.07514 -0.20582 -0.02002 0.03843 -0.28583 32 14 H 1S -0.00905 0.00522 -0.17010 0.41049 0.02784 33 15 H 1S 0.00323 -0.00736 0.17070 -0.36385 -0.06325 34 16 H 1S 0.24698 0.04561 0.02684 -0.02782 0.29840 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23826 1 1 C 1S -0.00716 -0.08897 0.09895 0.47099 -0.02674 2 1PX 0.01911 0.03853 -0.02254 -0.13207 -0.00501 3 1PY -0.00752 -0.02375 -0.06802 0.03082 -0.04041 4 1PZ 0.00301 -0.01453 -0.01948 0.06220 0.02916 5 2 C 1S 0.00696 0.08896 0.09950 -0.47058 0.02703 6 1PX -0.01922 -0.03847 -0.02247 0.13196 0.00495 7 1PY -0.00768 -0.02382 0.06784 0.03142 -0.04011 8 1PZ -0.00255 0.01447 -0.01968 -0.06248 -0.02920 9 3 C 1S 0.21312 0.16689 0.39963 -0.00818 0.18648 10 1PX 0.23187 -0.01916 -0.04574 -0.01067 -0.05104 11 1PY -0.03869 -0.11591 0.14257 -0.01521 0.36962 12 1PZ -0.34161 0.15113 0.14476 -0.01124 -0.00757 13 4 C 1S -0.35190 -0.34050 -0.00643 -0.07396 0.15201 14 1PX 0.24870 -0.13154 0.05831 -0.04266 -0.07858 15 1PY -0.03120 0.05539 -0.03308 -0.00495 -0.28405 16 1PZ -0.17398 0.15550 -0.08054 0.07049 0.10155 17 5 C 1S 0.35221 0.34044 -0.00598 0.07349 -0.15097 18 1PX -0.24872 0.13156 0.05835 0.04248 0.07874 19 1PY -0.03119 0.05519 0.03317 -0.00463 -0.28499 20 1PZ 0.17391 -0.15549 -0.08056 -0.07028 -0.10169 21 6 C 1S -0.21338 -0.16711 0.39965 0.00840 -0.18665 22 1PX -0.23214 0.01924 -0.04601 0.01087 0.05069 23 1PY -0.03855 -0.11568 -0.14268 -0.01538 0.36989 24 1PZ 0.34138 -0.15092 0.14500 0.01112 0.00802 25 7 H 1S 0.00295 0.07166 -0.07829 -0.40784 -0.02339 26 8 H 1S -0.00408 -0.03598 -0.10386 0.25269 -0.01905 27 9 H 1S -0.14864 0.00153 -0.38423 -0.00007 -0.43401 28 10 H 1S 0.04784 0.39985 -0.05174 0.11459 0.10956 29 11 H 1S -0.04821 -0.39976 -0.05198 -0.11388 -0.11093 30 12 H 1S -0.20147 0.31401 -0.32130 0.00305 0.02436 31 13 H 1S 0.20184 -0.31407 -0.32125 -0.00304 -0.02497 32 14 H 1S -0.00318 -0.07160 -0.07819 0.40763 0.02301 33 15 H 1S 0.00472 0.03595 -0.10321 -0.25328 0.01886 34 16 H 1S 0.14852 -0.00103 -0.38446 -0.00019 0.43440 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04542 0.09866 -0.36157 -0.06449 2 1PX 0.00377 0.16542 0.04793 -0.01046 3 1PY 0.03319 0.01265 0.27267 0.01595 4 1PZ 0.00769 -0.44969 0.05917 -0.00104 5 2 C 1S -0.04471 -0.11646 -0.35662 0.06512 6 1PX 0.00376 -0.16254 0.05655 0.01035 7 1PY -0.03321 -0.00222 -0.27299 0.01642 8 1PZ 0.00726 0.45230 0.03586 0.00103 9 3 C 1S 0.09297 0.00158 0.10138 -0.31186 10 1PX 0.12657 -0.00580 -0.04612 0.02349 11 1PY 0.14363 0.02429 -0.01170 0.08955 12 1PZ -0.22877 -0.00908 0.05714 -0.17377 13 4 C 1S -0.29802 0.01298 0.01727 -0.06282 14 1PX -0.06812 -0.00939 0.03848 -0.19809 15 1PY -0.24384 -0.02345 0.01548 -0.05194 16 1PZ 0.12832 0.01336 -0.02866 0.26140 17 5 C 1S -0.29844 -0.01227 0.01792 0.06268 18 1PX -0.06803 0.01134 0.03856 0.19800 19 1PY 0.24313 -0.02404 -0.01448 -0.05214 20 1PZ 0.12796 -0.01478 -0.02862 -0.26113 21 6 C 1S 0.09209 0.00401 0.10197 0.31152 22 1PX 0.12674 0.00348 -0.04629 -0.02341 23 1PY -0.14274 0.02456 0.01082 0.08962 24 1PZ -0.22861 0.01185 0.05671 0.17339 25 7 H 1S 0.04098 0.27911 0.32433 0.05558 26 8 H 1S 0.04528 0.43553 0.36364 -0.05709 27 9 H 1S -0.20000 -0.02626 -0.06096 0.10430 28 10 H 1S 0.39648 0.00984 -0.05125 0.28391 29 11 H 1S 0.39629 -0.01222 -0.05142 -0.28361 30 12 H 1S 0.17206 -0.01932 -0.12824 -0.38409 31 13 H 1S 0.17174 0.01275 -0.12841 0.38459 32 14 H 1S 0.04065 -0.26280 0.33821 -0.05620 33 15 H 1S 0.04598 -0.41688 0.38466 0.05648 34 16 H 1S -0.19847 0.02252 -0.06231 -0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01109 1.02281 3 1PY -0.05837 0.00971 1.02274 4 1PZ -0.00616 -0.03910 0.00804 1.11567 5 2 C 1S 0.30557 0.07370 0.49432 0.03093 1.11900 6 1PX 0.07426 0.66154 -0.05147 0.22490 -0.01115 7 1PY -0.49432 0.05208 -0.64642 0.01913 0.05838 8 1PZ 0.02962 0.22456 -0.02110 0.19355 -0.00599 9 3 C 1S -0.00426 -0.03244 0.00093 -0.01397 0.01372 10 1PX -0.00869 0.00869 0.02250 0.00299 -0.10903 11 1PY 0.00407 0.00738 0.01018 0.00281 -0.04827 12 1PZ -0.01253 -0.01821 0.01456 -0.00984 -0.06663 13 4 C 1S -0.00626 -0.01328 0.00012 -0.00549 -0.00181 14 1PX 0.03934 0.21605 -0.02935 0.08635 0.02103 15 1PY 0.00579 0.02325 -0.00581 0.01113 0.00430 16 1PZ 0.02949 0.17248 -0.02466 0.06746 0.02366 17 5 C 1S -0.00182 -0.00220 0.00067 0.00573 -0.00624 18 1PX 0.02099 -0.00777 -0.02386 0.00275 0.03932 19 1PY -0.00428 -0.00047 0.00599 -0.00785 -0.00579 20 1PZ 0.02368 -0.01327 -0.02096 0.00327 0.02950 21 6 C 1S 0.01377 0.13456 -0.01946 0.04817 -0.00428 22 1PX -0.10903 -0.39966 0.08583 -0.17410 -0.00869 23 1PY 0.04827 0.14901 -0.01734 0.05811 -0.00408 24 1PZ 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0.00000 0.00000 0.00000 0.00000 0.98519 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08807 12 1PZ 0.00000 1.07124 13 4 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99305 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05073 17 5 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99312 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX 0.00000 0.98521 23 1PY 0.00000 0.00000 1.08817 24 1PZ 0.00000 0.00000 0.00000 1.07109 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85612 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86249 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.86257 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02281 3 1PY 1.02274 4 1PZ 1.11567 5 2 C 1S 1.11900 6 1PX 1.02286 7 1PY 1.02277 8 1PZ 1.11577 9 3 C 1S 1.12397 10 1PX 0.98519 11 1PY 1.08807 12 1PZ 1.07124 13 4 C 1S 1.10055 14 1PX 1.00959 15 1PY 0.99305 16 1PZ 1.05073 17 5 C 1S 1.10055 18 1PX 1.00953 19 1PY 0.99312 20 1PZ 1.05069 21 6 C 1S 1.12397 22 1PX 0.98521 23 1PY 1.08817 24 1PZ 1.07109 25 7 H 1S 0.86254 26 8 H 1S 0.85612 27 9 H 1S 0.86534 28 10 H 1S 0.86249 29 11 H 1S 0.86250 30 12 H 1S 0.85079 31 13 H 1S 0.85079 32 14 H 1S 0.86257 33 15 H 1S 0.85616 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153895 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268433 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 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 0.862539 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856120 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862570 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken atomic charges: 1 1 C -0.280223 2 C -0.280408 3 C -0.268465 4 C -0.153923 5 C -0.153895 6 C -0.268433 7 H 0.137461 8 H 0.143880 9 H 0.134659 10 H 0.137506 11 H 0.137501 12 H 0.149208 13 H 0.149206 14 H 0.137430 15 H 0.143840 16 H 0.134656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001078 2 C 0.000902 3 C 0.015400 4 C -0.016416 5 C -0.016394 6 C 0.015431 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440469317087D+02 E-N=-2.461437554557D+02 KE=-2.102711381211D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075210 2 O -0.952683 -0.971446 3 O -0.926222 -0.941266 4 O -0.805961 -0.818319 5 O -0.751847 -0.777571 6 O -0.656487 -0.680197 7 O -0.619264 -0.613091 8 O -0.588260 -0.586498 9 O -0.530476 -0.499576 10 O -0.512344 -0.489808 11 O -0.501744 -0.505156 12 O -0.462298 -0.453836 13 O -0.461047 -0.480580 14 O -0.440216 -0.447706 15 O -0.429246 -0.457703 16 O -0.327543 -0.360858 17 O -0.325333 -0.354736 18 V 0.017321 -0.260070 19 V 0.030665 -0.254563 20 V 0.098268 -0.218323 21 V 0.184957 -0.168031 22 V 0.193656 -0.188138 23 V 0.209697 -0.151715 24 V 0.210098 -0.237054 25 V 0.216296 -0.211594 26 V 0.218232 -0.178881 27 V 0.224919 -0.243727 28 V 0.229016 -0.244546 29 V 0.234958 -0.245851 30 V 0.238257 -0.188999 31 V 0.239731 -0.207080 32 V 0.244455 -0.201762 33 V 0.244616 -0.228589 34 V 0.249274 -0.209642 Total kinetic energy from orbitals=-2.102711381211D+01 1|1|UNPC-JIAHAOXU-PC|FTS|RPM6|ZDO|C6H10|JIAHAO XU|07-Feb-2018|0||# opt =(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,1.4194278379,0.7622491432,-0 .2387432307|C,1.4892054564,-0.6177275541,-0.2343193406|C,-0.3184960146 ,-1.4273493897,0.506906358|C,-1.223271039,-0.7680863294,-0.299633574|C ,-1.2936848323,0.6412052421,-0.3016606651|C,-0.4589032377,1.3896761241 ,0.5024791451|H,1.9093743721,1.3462739794,0.5302415211|H,1.3653820025, -1.1799595164,-1.1520087838|H,-0.1502471552,-2.4908419517,0.4009171194 |H,-1.7736418483,-1.3146675439,-1.0649592707|H,-1.8959271522,1.1280425 564,-1.0682645601|H,-0.1369920276,1.0367947228,1.4773328662|H,-0.03399 94411,-1.0413741275,1.4808276891|H,2.0342948839,-1.1444054404,0.538943 1655|H,1.2388788739,1.30312956,-1.1598459832|H,-0.3975066787,2.4643325 251,0.3934515437||Version=IA32W-G09RevC.01|State=1-A|HF=0.1128603|RMSD =8.679e-009|RMSF=1.607e-005|Dipole=0.2081262,0.010794,0.0607385|PG=C01 [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:27:19 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\Yr3 Comp Lab\E1\E1 cyclohexene TS-MO PM6 2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4194278379,0.7622491432,-0.2387432307 C,0,1.4892054564,-0.6177275541,-0.2343193406 C,0,-0.3184960146,-1.4273493897,0.506906358 C,0,-1.223271039,-0.7680863294,-0.299633574 C,0,-1.2936848323,0.6412052421,-0.3016606651 C,0,-0.4589032377,1.3896761241,0.5024791451 H,0,1.9093743721,1.3462739794,0.5302415211 H,0,1.3653820025,-1.1799595164,-1.1520087838 H,0,-0.1502471552,-2.4908419517,0.4009171194 H,0,-1.7736418483,-1.3146675439,-1.0649592707 H,0,-1.8959271522,1.1280425564,-1.0682645601 H,0,-0.1369920276,1.0367947228,1.4773328662 H,0,-0.0339994411,-1.0413741275,1.4808276891 H,0,2.0342948839,-1.1444054404,0.5389431655 H,0,1.2388788739,1.30312956,-1.1598459832 H,0,-0.3975066787,2.4643325251,0.3934515437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.7165 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.1145 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0828 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.333 calculate D2E/DX2 analytically ! ! R6 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.5687 calculate D2E/DX2 analytically ! ! R8 R(2,3) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(2,4) 2.7174 calculate D2E/DX2 analytically ! ! R10 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.569 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.3327 calculate D2E/DX2 analytically ! ! R13 R(2,14) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.3767 calculate D2E/DX2 analytically ! ! R16 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(3,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.37 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R20 R(4,8) 2.7563 calculate D2E/DX2 analytically ! ! R21 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R22 R(5,6) 1.3797 calculate D2E/DX2 analytically ! ! R23 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R24 R(5,15) 2.7547 calculate D2E/DX2 analytically ! ! R25 R(6,7) 2.3688 calculate D2E/DX2 analytically ! ! R26 R(6,12) 1.0856 calculate D2E/DX2 analytically ! ! R27 R(6,15) 2.3777 calculate D2E/DX2 analytically ! ! R28 R(6,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 90.3443 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.8817 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 120.9004 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 98.5612 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 120.6492 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 134.1643 calculate D2E/DX2 analytically ! ! A7 A(5,1,7) 119.4977 calculate D2E/DX2 analytically ! ! A8 A(5,1,12) 49.9078 calculate D2E/DX2 analytically ! ! A9 A(5,1,16) 47.838 calculate D2E/DX2 analytically ! ! A10 A(7,1,12) 73.5012 calculate D2E/DX2 analytically ! ! A11 A(7,1,15) 114.2019 calculate D2E/DX2 analytically ! ! A12 A(7,1,16) 77.7529 calculate D2E/DX2 analytically ! ! A13 A(12,1,15) 117.0963 calculate D2E/DX2 analytically ! ! A14 A(12,1,16) 43.0365 calculate D2E/DX2 analytically ! ! A15 A(15,1,16) 76.1451 calculate D2E/DX2 analytically ! ! A16 A(1,2,3) 109.8945 calculate D2E/DX2 analytically ! ! A17 A(1,2,4) 90.2736 calculate D2E/DX2 analytically ! ! A18 A(1,2,8) 120.6531 calculate D2E/DX2 analytically ! ! A19 A(1,2,9) 134.1665 calculate D2E/DX2 analytically ! ! A20 A(1,2,13) 98.671 calculate D2E/DX2 analytically ! ! A21 A(1,2,14) 120.8966 calculate D2E/DX2 analytically ! ! A22 A(4,2,9) 47.8249 calculate D2E/DX2 analytically ! ! A23 A(4,2,13) 49.8962 calculate D2E/DX2 analytically ! ! A24 A(4,2,14) 119.5211 calculate D2E/DX2 analytically ! ! A25 A(8,2,9) 76.0024 calculate D2E/DX2 analytically ! ! A26 A(8,2,13) 116.9981 calculate D2E/DX2 analytically ! ! A27 A(8,2,14) 114.2079 calculate D2E/DX2 analytically ! ! A28 A(9,2,13) 43.0349 calculate D2E/DX2 analytically ! ! A29 A(9,2,14) 77.8793 calculate D2E/DX2 analytically ! ! A30 A(13,2,14) 73.459 calculate D2E/DX2 analytically ! ! A31 A(4,3,9) 120.9559 calculate D2E/DX2 analytically ! ! A32 A(4,3,13) 121.7626 calculate D2E/DX2 analytically ! ! A33 A(4,3,14) 127.0027 calculate D2E/DX2 analytically ! ! A34 A(8,3,9) 85.6276 calculate D2E/DX2 analytically ! ! A35 A(8,3,13) 113.7987 calculate D2E/DX2 analytically ! ! A36 A(8,3,14) 45.0607 calculate D2E/DX2 analytically ! ! A37 A(9,3,13) 113.3678 calculate D2E/DX2 analytically ! ! A38 A(9,3,14) 87.9539 calculate D2E/DX2 analytically ! ! A39 A(13,3,14) 71.6542 calculate D2E/DX2 analytically ! ! A40 A(2,4,5) 89.6896 calculate D2E/DX2 analytically ! ! A41 A(2,4,10) 123.2844 calculate D2E/DX2 analytically ! ! A42 A(3,4,5) 120.7155 calculate D2E/DX2 analytically ! ! A43 A(3,4,10) 120.1383 calculate D2E/DX2 analytically ! ! A44 A(5,4,8) 101.2835 calculate D2E/DX2 analytically ! ! A45 A(5,4,10) 118.3439 calculate D2E/DX2 analytically ! ! A46 A(8,4,10) 100.4983 calculate D2E/DX2 analytically ! ! A47 A(1,5,4) 89.6924 calculate D2E/DX2 analytically ! ! A48 A(1,5,11) 123.2553 calculate D2E/DX2 analytically ! ! A49 A(4,5,6) 120.7147 calculate D2E/DX2 analytically ! ! A50 A(4,5,11) 118.3468 calculate D2E/DX2 analytically ! ! A51 A(4,5,15) 101.2189 calculate D2E/DX2 analytically ! ! A52 A(6,5,11) 120.1354 calculate D2E/DX2 analytically ! ! A53 A(11,5,15) 100.4622 calculate D2E/DX2 analytically ! ! A54 A(5,6,7) 126.9969 calculate D2E/DX2 analytically ! ! A55 A(5,6,12) 121.7654 calculate D2E/DX2 analytically ! ! A56 A(5,6,16) 120.9594 calculate D2E/DX2 analytically ! ! A57 A(7,6,12) 71.7633 calculate D2E/DX2 analytically ! ! A58 A(7,6,15) 45.0605 calculate D2E/DX2 analytically ! ! A59 A(7,6,16) 87.8593 calculate D2E/DX2 analytically ! ! A60 A(12,6,15) 113.8446 calculate D2E/DX2 analytically ! ! A61 A(12,6,16) 113.3625 calculate D2E/DX2 analytically ! ! A62 A(15,6,16) 85.7091 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -23.1385 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0521 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 79.2835 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -21.3006 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -49.3383 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -125.1943 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,3) 0.1449 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,4) 23.3355 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,8) 102.5669 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,9) 1.9828 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,13) -26.0549 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,14) -101.9109 calculate D2E/DX2 analytically ! ! D13 D(7,1,2,3) 102.1325 calculate D2E/DX2 analytically ! ! D14 D(7,1,2,4) 125.3232 calculate D2E/DX2 analytically ! ! D15 D(7,1,2,8) -155.4454 calculate D2E/DX2 analytically ! ! D16 D(7,1,2,9) 103.9704 calculate D2E/DX2 analytically ! ! D17 D(7,1,2,13) 75.9327 calculate D2E/DX2 analytically ! ! D18 D(7,1,2,14) 0.0768 calculate D2E/DX2 analytically ! ! D19 D(12,1,2,3) 26.2909 calculate D2E/DX2 analytically ! ! D20 D(12,1,2,4) 49.4815 calculate D2E/DX2 analytically ! ! D21 D(12,1,2,8) 128.713 calculate D2E/DX2 analytically ! ! D22 D(12,1,2,9) 28.1288 calculate D2E/DX2 analytically ! ! D23 D(12,1,2,13) 0.0911 calculate D2E/DX2 analytically ! ! D24 D(12,1,2,14) -75.7649 calculate D2E/DX2 analytically ! ! D25 D(15,1,2,3) -102.3634 calculate D2E/DX2 analytically ! ! D26 D(15,1,2,4) -79.1728 calculate D2E/DX2 analytically ! ! D27 D(15,1,2,8) 0.0586 calculate D2E/DX2 analytically ! ! D28 D(15,1,2,9) -100.5255 calculate D2E/DX2 analytically ! ! D29 D(15,1,2,13) -128.5632 calculate D2E/DX2 analytically ! ! D30 D(15,1,2,14) 155.5808 calculate D2E/DX2 analytically ! ! D31 D(16,1,2,3) -1.5569 calculate D2E/DX2 analytically ! ! D32 D(16,1,2,4) 21.6337 calculate D2E/DX2 analytically ! ! D33 D(16,1,2,8) 100.8652 calculate D2E/DX2 analytically ! ! D34 D(16,1,2,9) 0.281 calculate D2E/DX2 analytically ! ! D35 D(16,1,2,13) -27.7567 calculate D2E/DX2 analytically ! ! D36 D(16,1,2,14) -103.6127 calculate D2E/DX2 analytically ! ! D37 D(2,1,5,4) -0.1003 calculate D2E/DX2 analytically ! ! D38 D(2,1,5,11) -124.4525 calculate D2E/DX2 analytically ! ! D39 D(7,1,5,4) -126.5018 calculate D2E/DX2 analytically ! ! D40 D(7,1,5,11) 109.146 calculate D2E/DX2 analytically ! ! D41 D(12,1,5,4) -101.0261 calculate D2E/DX2 analytically ! ! D42 D(12,1,5,11) 134.6217 calculate D2E/DX2 analytically ! ! D43 D(16,1,5,4) -159.2478 calculate D2E/DX2 analytically ! ! D44 D(16,1,5,11) 76.4 calculate D2E/DX2 analytically ! ! D45 D(1,2,4,5) -0.1003 calculate D2E/DX2 analytically ! ! D46 D(1,2,4,10) 124.259 calculate D2E/DX2 analytically ! ! D47 D(9,2,4,5) 159.2639 calculate D2E/DX2 analytically ! ! D48 D(9,2,4,10) -76.3768 calculate D2E/DX2 analytically ! ! D49 D(13,2,4,5) 101.0325 calculate D2E/DX2 analytically ! ! D50 D(13,2,4,10) -134.6082 calculate D2E/DX2 analytically ! ! D51 D(14,2,4,5) 126.2565 calculate D2E/DX2 analytically ! ! D52 D(14,2,4,10) -109.3842 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,5) -170.2575 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,10) -0.6839 calculate D2E/DX2 analytically ! ! D55 D(13,3,4,5) 33.4887 calculate D2E/DX2 analytically ! ! D56 D(13,3,4,10) -156.9376 calculate D2E/DX2 analytically ! ! D57 D(14,3,4,5) -56.6855 calculate D2E/DX2 analytically ! ! D58 D(14,3,4,10) 112.8882 calculate D2E/DX2 analytically ! ! D59 D(4,3,8,2) 111.4414 calculate D2E/DX2 analytically ! ! D60 D(2,4,5,1) 0.051 calculate D2E/DX2 analytically ! ! D61 D(2,4,5,6) -41.3696 calculate D2E/DX2 analytically ! ! D62 D(2,4,5,11) 128.3815 calculate D2E/DX2 analytically ! ! D63 D(2,4,5,15) 19.8784 calculate D2E/DX2 analytically ! ! D64 D(3,4,5,1) 41.4451 calculate D2E/DX2 analytically ! ! D65 D(3,4,5,6) 0.0245 calculate D2E/DX2 analytically ! ! D66 D(3,4,5,11) 169.7757 calculate D2E/DX2 analytically ! ! D67 D(3,4,5,15) 61.2726 calculate D2E/DX2 analytically ! ! D68 D(8,4,5,1) -19.7253 calculate D2E/DX2 analytically ! ! D69 D(8,4,5,6) -61.1459 calculate D2E/DX2 analytically ! ! D70 D(8,4,5,11) 108.6052 calculate D2E/DX2 analytically ! ! D71 D(8,4,5,15) 0.1021 calculate D2E/DX2 analytically ! ! D72 D(10,4,5,1) -128.3117 calculate D2E/DX2 analytically ! ! D73 D(10,4,5,6) -169.7323 calculate D2E/DX2 analytically ! ! D74 D(10,4,5,11) 0.0188 calculate D2E/DX2 analytically ! ! D75 D(10,4,5,15) -108.4843 calculate D2E/DX2 analytically ! ! D76 D(4,5,6,7) 56.8404 calculate D2E/DX2 analytically ! ! D77 D(4,5,6,12) -33.4849 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,16) 170.2601 calculate D2E/DX2 analytically ! ! D79 D(11,5,6,7) -112.728 calculate D2E/DX2 analytically ! ! D80 D(11,5,6,12) 156.9467 calculate D2E/DX2 analytically ! ! D81 D(11,5,6,16) 0.6916 calculate D2E/DX2 analytically ! ! D82 D(6,5,15,1) 58.1951 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419428 0.762249 -0.238743 2 6 0 1.489205 -0.617728 -0.234319 3 6 0 -0.318496 -1.427349 0.506906 4 6 0 -1.223271 -0.768086 -0.299634 5 6 0 -1.293685 0.641205 -0.301661 6 6 0 -0.458903 1.389676 0.502479 7 1 0 1.909374 1.346274 0.530242 8 1 0 1.365382 -1.179960 -1.152009 9 1 0 -0.150247 -2.490842 0.400917 10 1 0 -1.773642 -1.314668 -1.064959 11 1 0 -1.895927 1.128043 -1.068265 12 1 0 -0.136992 1.036795 1.477333 13 1 0 -0.033999 -1.041374 1.480828 14 1 0 2.034295 -1.144405 0.538943 15 1 0 1.238879 1.303130 -1.159846 16 1 0 -0.397507 2.464333 0.393452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381747 0.000000 3 C 2.893219 2.114873 0.000000 4 C 3.054422 2.717426 1.379765 0.000000 5 C 2.716540 3.055147 2.425632 1.411051 0.000000 6 C 2.114522 2.892692 2.820526 2.425610 1.379750 7 H 1.082807 2.149046 3.557659 3.869455 3.383603 8 H 2.146893 1.083324 2.376688 2.756321 3.333222 9 H 3.668194 2.569025 1.081923 2.147100 3.407460 10 H 3.897680 3.438293 2.144973 1.089671 2.153700 11 H 3.437076 3.899013 3.391088 2.153733 1.089673 12 H 2.332967 2.883005 2.654558 2.755940 2.158529 13 H 2.884863 2.332672 1.085559 2.158494 2.755929 14 H 2.148997 1.082796 2.369960 3.384754 3.869169 15 H 1.083319 2.146848 3.557948 3.330478 2.754724 16 H 2.568659 3.667816 3.894137 3.407460 2.147117 6 7 8 9 10 6 C 0.000000 7 H 2.368838 0.000000 8 H 3.559266 3.083464 0.000000 9 H 3.894099 4.356859 2.535177 0.000000 10 H 3.390999 4.815588 3.143119 2.483463 0.000000 11 H 2.144930 4.133179 3.996251 4.278109 2.445771 12 H 1.085584 2.276044 3.752941 3.688234 3.830306 13 H 2.654753 3.221984 2.984845 1.811264 3.095493 14 H 3.555128 2.493825 1.818798 2.569857 4.135441 15 H 2.377663 1.818742 2.486322 4.331267 3.992136 16 H 1.081916 2.567190 4.333254 4.961345 4.278031 11 12 13 14 15 11 H 0.000000 12 H 3.095520 0.000000 13 H 3.830276 2.080722 0.000000 14 H 4.815992 3.217561 2.274995 0.000000 15 H 3.141027 2.986414 3.753675 3.083666 0.000000 16 H 2.483455 1.811224 3.688428 4.354057 2.537495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456168 -0.690834 -0.254895 2 6 0 -1.456829 0.690912 -0.253112 3 6 0 0.379972 1.410478 0.509171 4 6 0 1.260368 0.705231 -0.285362 5 6 0 1.260168 -0.705819 -0.284702 6 6 0 0.379234 -1.410048 0.510111 7 1 0 -1.984064 -1.248145 0.508781 8 1 0 -1.293849 1.244493 -1.169942 9 1 0 0.266473 2.480853 0.399751 10 1 0 1.846690 1.222129 -1.044589 11 1 0 1.846578 -1.223642 -1.043234 12 1 0 0.063541 -1.039644 1.480488 13 1 0 0.064670 1.041078 1.480030 14 1 0 -1.984248 1.245678 0.512727 15 1 0 -1.291715 -1.241826 -1.173014 16 1 0 0.265453 -2.480492 0.401730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993282 3.8661200 2.4555756 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751757937738 -1.305486806118 -0.481681010123 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 -2.753007301551 1.305633727544 -0.478313064082 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 0.718042610314 2.665416401649 0.962194247145 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 2.381750120458 1.332694369909 -0.539255786694 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 2.381371898440 -1.333805274712 -0.538008354023 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 0.716648777840 -2.664604682470 0.963970692244 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 -3.749337763324 -2.358651378462 0.961456500602 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 -2.445019949342 2.351751390345 -2.210869266367 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 0.503560362061 4.688132332571 0.755420102406 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 3.489737478570 2.309489137810 -1.973987754474 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 3.489525943598 -2.312348089399 -1.971426584785 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 0.120075711911 -1.964641547195 2.797716354108 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 0.122208894719 1.967353160669 2.796851787431 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 -3.749686015575 2.353989623879 0.968913826935 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 -2.440986849120 -2.346710469730 -2.216675049408 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.501633179914 -4.687450575295 0.759159736750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469317087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\Yr3 Comp Lab\E1\E1 cyclohexene TS-MO PM6 2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RPM6) = 0.112860281897 A.U. after 2 cycles Convg = 0.8989D-09 -V/T = 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=1.96D-06 LinEq1: Iter= 8 NonCon= 19 RMS=4.35D-08 Max=4.58D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=2.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.27707 0.50622 -0.11909 -0.12819 -0.40895 2 1PX 0.04591 -0.04492 -0.03286 0.05740 0.03682 3 1PY 0.06283 0.14399 0.08524 -0.08307 0.27848 4 1PZ 0.01266 -0.00492 -0.01093 0.06215 0.00356 5 2 C 1S 0.27698 0.50616 0.11960 -0.12782 0.40906 6 1PX 0.04594 -0.04478 0.03278 0.05739 -0.03708 7 1PY -0.06288 -0.14406 0.08508 0.08323 0.27840 8 1PZ 0.01245 -0.00528 0.01092 0.06221 -0.00284 9 3 C 1S 0.34927 -0.08950 0.47061 0.36864 -0.04148 10 1PX 0.04146 -0.11783 0.05600 -0.05848 -0.16476 11 1PY -0.09849 0.03985 0.01108 0.08501 0.02303 12 1PZ -0.05779 0.03549 -0.05754 0.12098 0.05075 13 4 C 1S 0.42075 -0.30412 0.28777 -0.26966 -0.18304 14 1PX -0.08916 -0.01580 -0.08307 -0.14987 -0.01592 15 1PY -0.06851 0.06935 0.20473 0.20403 -0.12129 16 1PZ 0.05903 -0.01167 0.06464 0.17727 -0.00869 17 5 C 1S 0.42084 -0.30389 -0.28790 -0.26954 0.18333 18 1PX -0.08920 -0.01590 0.08315 -0.14997 0.01614 19 1PY 0.06853 -0.06953 0.20461 -0.20391 -0.12099 20 1PZ 0.05895 -0.01156 -0.06474 0.17745 0.00872 21 6 C 1S 0.34943 -0.08908 -0.47054 0.36875 0.04115 22 1PX 0.04151 -0.11785 -0.05609 -0.05845 0.16482 23 1PY 0.09843 -0.03978 0.01116 -0.08491 0.02313 24 1PZ -0.05789 0.03542 0.05757 0.12103 -0.05059 25 7 H 1S 0.11321 0.21072 -0.07925 -0.01916 -0.28970 26 8 H 1S 0.11889 0.19662 0.08223 -0.05922 0.27200 27 9 H 1S 0.12141 -0.01638 0.22682 0.21650 0.00722 28 10 H 1S 0.13871 -0.12367 0.13516 -0.18307 -0.11903 29 11 H 1S 0.13874 -0.12357 -0.13524 -0.18299 0.11920 30 12 H 1S 0.16154 -0.00766 -0.17518 0.23629 -0.03397 31 13 H 1S 0.16149 -0.00783 0.17530 0.23627 0.03396 32 14 H 1S 0.11317 0.21066 0.07937 -0.01896 0.28970 33 15 H 1S 0.11895 0.19664 -0.08192 -0.05957 -0.27193 34 16 H 1S 0.12148 -0.01618 -0.22679 0.21656 -0.00750 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14380 -0.01019 -0.00295 -0.02068 0.02217 2 1PX 0.03161 0.00553 -0.20042 0.10993 0.11549 3 1PY 0.09379 0.09544 -0.04533 -0.19056 0.56141 4 1PZ 0.05029 0.13623 0.42601 -0.22214 -0.02916 5 2 C 1S 0.14379 -0.01051 -0.00315 -0.02079 0.02200 6 1PX -0.03208 0.00568 -0.20012 0.10976 0.11603 7 1PY 0.09353 -0.09598 0.04390 0.19119 -0.56129 8 1PZ -0.04914 0.13631 0.42633 -0.22176 -0.03072 9 3 C 1S -0.23988 -0.05993 -0.00895 -0.00431 0.02875 10 1PX 0.14979 -0.01554 -0.08291 -0.24092 -0.00983 11 1PY -0.11946 -0.34607 0.09877 0.04837 0.04987 12 1PZ -0.25283 0.15570 0.15913 0.30675 0.14756 13 4 C 1S 0.28066 -0.00152 0.02491 -0.01984 -0.01996 14 1PX 0.07055 -0.13036 0.20756 0.18651 0.14039 15 1PY 0.16637 -0.29718 -0.03816 -0.28623 0.05518 16 1PZ -0.11745 0.23188 -0.13202 -0.16003 -0.07105 17 5 C 1S -0.28053 -0.00125 0.02520 -0.01993 -0.01960 18 1PX -0.07040 -0.13024 0.20779 0.18652 0.14026 19 1PY 0.16690 0.29728 0.03779 0.28608 -0.05536 20 1PZ 0.11733 0.23142 -0.13242 -0.16010 -0.07059 21 6 C 1S 0.23974 -0.06023 -0.00946 -0.00415 0.02879 22 1PX -0.15002 -0.01546 -0.08319 -0.24096 -0.00970 23 1PY -0.11891 0.34635 -0.09869 -0.04804 -0.04819 24 1PZ 0.25321 0.15504 0.15853 0.30684 0.14824 25 7 H 1S -0.07748 0.02114 0.28221 -0.07442 -0.25518 26 8 H 1S 0.12440 -0.11935 -0.24218 0.19871 -0.17008 27 9 H 1S -0.18754 -0.26302 0.05775 0.03523 0.03446 28 10 H 1S 0.25959 -0.24408 0.13805 0.04728 0.10225 29 11 H 1S -0.25963 -0.24381 0.13852 0.04709 0.10224 30 12 H 1S 0.24406 0.14790 0.10434 0.23690 0.10570 31 13 H 1S -0.24382 0.14819 0.10493 0.23677 0.10495 32 14 H 1S 0.07785 0.02119 0.28212 -0.07459 -0.25526 33 15 H 1S -0.12506 -0.11891 -0.24203 0.19875 -0.16998 34 16 H 1S 0.18730 -0.26322 0.05767 0.03532 0.03329 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02230 0.01006 0.00128 0.00355 0.00031 2 1PX -0.00051 -0.30507 0.11494 -0.16885 -0.15826 3 1PY -0.00441 -0.03413 -0.00206 0.10866 -0.00158 4 1PZ 0.04579 -0.18530 -0.27268 -0.04862 0.37582 5 2 C 1S -0.02242 0.01001 -0.00089 0.00358 -0.00037 6 1PX 0.00006 -0.30114 -0.12345 -0.16825 0.15888 7 1PY -0.00265 0.03434 -0.00160 -0.10870 -0.00034 8 1PZ -0.04518 -0.19386 0.26690 -0.05013 -0.37566 9 3 C 1S -0.05077 -0.00624 -0.05281 0.00561 -0.01053 10 1PX -0.08755 0.31457 -0.10867 0.07380 -0.10639 11 1PY 0.48460 -0.04611 -0.01240 0.32966 -0.05794 12 1PZ -0.11815 0.22141 0.29850 -0.03615 0.23687 13 4 C 1S -0.06365 0.02198 0.06580 0.04712 0.02015 14 1PX 0.14247 0.28062 0.25578 0.04330 0.14692 15 1PY 0.00378 0.18458 0.02909 -0.38687 -0.00431 16 1PZ -0.20136 0.27920 -0.20259 0.19784 -0.13831 17 5 C 1S 0.06370 0.02413 -0.06530 0.04679 -0.02042 18 1PX -0.14309 0.28844 -0.24663 0.04149 -0.14752 19 1PY 0.00432 -0.18524 0.02173 0.38707 -0.00644 20 1PZ 0.20123 0.27311 0.21062 0.19920 0.13678 21 6 C 1S 0.05070 -0.00784 0.05257 0.00586 0.01053 22 1PX 0.08740 0.31110 0.11887 0.07494 0.10563 23 1PY 0.48477 0.04682 -0.01021 -0.33014 -0.05584 24 1PZ 0.11723 0.23112 -0.29084 -0.03845 -0.23665 25 7 H 1S 0.03546 0.02846 -0.20508 -0.00832 0.28230 26 8 H 1S 0.02461 0.09500 -0.19825 -0.03077 0.27935 27 9 H 1S 0.34734 -0.08411 -0.05557 0.26936 -0.06351 28 10 H 1S 0.12678 0.05023 0.27393 -0.22143 0.16263 29 11 H 1S -0.12706 0.05881 -0.27122 -0.22349 -0.16124 30 12 H 1S 0.18655 0.09458 -0.19862 -0.15945 -0.18399 31 13 H 1S -0.18686 0.08802 0.20220 -0.15746 0.18503 32 14 H 1S -0.03451 0.02152 0.20579 -0.00936 -0.28248 33 15 H 1S -0.02437 0.08845 0.20128 -0.03182 -0.27947 34 16 H 1S -0.34736 -0.08598 0.05192 0.26997 0.06165 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09827 1 1 C 1S -0.02486 0.07538 0.04527 0.07021 -0.05851 2 1PX 0.22231 0.47505 0.21346 0.48732 -0.34842 3 1PY 0.02173 -0.10025 -0.04209 -0.07041 0.05636 4 1PZ 0.11069 0.18505 0.09079 0.19732 -0.14672 5 2 C 1S 0.02624 0.07486 0.04547 -0.07004 0.05846 6 1PX -0.21361 0.47942 0.21484 -0.48691 0.34851 7 1PY 0.02367 0.09976 0.04224 -0.07019 0.05630 8 1PZ -0.10736 0.18659 0.09097 -0.19679 0.14629 9 3 C 1S -0.05794 -0.04394 -0.08133 0.01811 -0.04931 10 1PX 0.46846 0.03085 0.47990 0.03076 0.34794 11 1PY 0.16049 0.03677 0.14480 -0.00625 0.09828 12 1PZ 0.26385 -0.04505 0.28342 0.02190 0.17975 13 4 C 1S -0.00046 0.00638 -0.00422 -0.01678 -0.05362 14 1PX 0.20975 0.33987 -0.22850 -0.34386 -0.30372 15 1PY 0.03554 0.02158 -0.04738 -0.00942 -0.00294 16 1PZ 0.25691 0.29429 -0.20866 -0.29277 -0.29851 17 5 C 1S 0.00056 0.00635 -0.00425 0.01673 0.05368 18 1PX -0.20320 0.34360 -0.22915 0.34332 0.30355 19 1PY 0.03499 -0.02203 0.04729 -0.00913 -0.00279 20 1PZ -0.25138 0.29914 -0.20943 0.29242 0.29868 21 6 C 1S 0.05714 -0.04499 -0.08130 -0.01831 0.04925 22 1PX -0.46750 0.03951 0.47971 -0.02961 -0.34797 23 1PY 0.15966 -0.03973 -0.14463 -0.00661 0.09819 24 1PZ -0.26490 -0.04009 0.28385 -0.02112 -0.18007 25 7 H 1S -0.05222 0.01072 0.04873 -0.04311 -0.00072 26 8 H 1S 0.07605 0.02295 0.04284 0.03143 -0.00200 27 9 H 1S 0.04140 0.00838 0.00709 0.00184 -0.02127 28 10 H 1S -0.05385 -0.00614 -0.03362 0.01096 0.00099 29 11 H 1S 0.05367 -0.00717 -0.03354 -0.01097 -0.00095 30 12 H 1S 0.00574 -0.09713 0.01212 -0.07275 -0.01735 31 13 H 1S -0.00750 -0.09704 0.01195 0.07281 0.01736 32 14 H 1S 0.05210 0.00945 0.04835 0.04301 0.00085 33 15 H 1S -0.07535 0.02405 0.04268 -0.03113 0.00188 34 16 H 1S -0.04126 0.00910 0.00710 -0.00186 0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20970 0.21010 0.21630 1 1 C 1S 0.01089 0.00313 0.20542 -0.02273 0.01609 2 1PX 0.00024 0.01151 0.06596 0.17338 0.00053 3 1PY 0.02361 -0.00157 0.62720 0.02886 -0.01621 4 1PZ 0.00047 -0.00452 0.03128 -0.39885 -0.04770 5 2 C 1S -0.01088 0.00307 -0.20484 -0.02717 0.01629 6 1PX -0.00025 0.01133 -0.07041 0.17105 0.00040 7 1PY 0.02361 0.00216 0.62769 -0.01375 0.01619 8 1PZ -0.00051 -0.00452 -0.02069 -0.39967 -0.04752 9 3 C 1S -0.03955 -0.14398 0.02953 -0.01817 0.14540 10 1PX -0.13003 -0.22010 0.00125 -0.00907 0.10949 11 1PY 0.22594 0.08949 0.00141 0.03994 -0.40393 12 1PZ 0.02695 0.31183 0.00566 -0.01844 0.07989 13 4 C 1S -0.14337 0.07213 0.00599 0.02399 -0.24199 14 1PX -0.05706 -0.29659 -0.00646 -0.00110 0.07241 15 1PY 0.56922 0.06242 -0.03724 0.01666 -0.15088 16 1PZ 0.04713 0.29513 -0.00653 0.00444 -0.06980 17 5 C 1S 0.14333 0.07213 -0.00656 0.02407 -0.24192 18 1PX 0.05728 -0.29690 0.00681 -0.00123 0.07217 19 1PY 0.56918 -0.06208 -0.03684 -0.01772 0.15048 20 1PZ -0.04768 0.29514 0.00613 0.00471 -0.06965 21 6 C 1S 0.03959 -0.14407 -0.02884 -0.01906 0.14527 22 1PX 0.13013 -0.22031 -0.00086 -0.00928 0.10925 23 1PY 0.22598 -0.08910 0.00245 -0.03986 0.40411 24 1PZ -0.02710 0.31194 -0.00542 -0.01812 0.08006 25 7 H 1S 0.00913 0.00550 0.16090 0.41437 0.02796 26 8 H 1S -0.00335 -0.00756 -0.16258 -0.36752 -0.06323 27 9 H 1S -0.24690 0.04553 -0.02627 -0.02856 0.29817 28 10 H 1S -0.11079 0.31072 0.01454 -0.02053 0.16598 29 11 H 1S 0.11079 0.31082 -0.01447 -0.02090 0.16613 30 12 H 1S -0.07521 -0.20592 0.01910 0.03866 -0.28631 31 13 H 1S 0.07514 -0.20582 -0.02002 0.03843 -0.28583 32 14 H 1S -0.00905 0.00522 -0.17010 0.41049 0.02784 33 15 H 1S 0.00323 -0.00736 0.17070 -0.36385 -0.06325 34 16 H 1S 0.24698 0.04561 0.02684 -0.02782 0.29840 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23826 1 1 C 1S -0.00716 -0.08897 0.09895 0.47099 -0.02674 2 1PX 0.01911 0.03853 -0.02254 -0.13207 -0.00501 3 1PY -0.00752 -0.02375 -0.06802 0.03082 -0.04041 4 1PZ 0.00301 -0.01453 -0.01948 0.06220 0.02916 5 2 C 1S 0.00696 0.08896 0.09950 -0.47058 0.02703 6 1PX -0.01922 -0.03847 -0.02247 0.13196 0.00495 7 1PY -0.00768 -0.02382 0.06784 0.03142 -0.04011 8 1PZ -0.00255 0.01447 -0.01968 -0.06248 -0.02920 9 3 C 1S 0.21312 0.16689 0.39963 -0.00818 0.18648 10 1PX 0.23187 -0.01916 -0.04574 -0.01067 -0.05104 11 1PY -0.03869 -0.11591 0.14257 -0.01521 0.36962 12 1PZ -0.34161 0.15113 0.14476 -0.01124 -0.00757 13 4 C 1S -0.35190 -0.34050 -0.00643 -0.07396 0.15201 14 1PX 0.24870 -0.13154 0.05831 -0.04266 -0.07858 15 1PY -0.03120 0.05539 -0.03308 -0.00495 -0.28405 16 1PZ -0.17398 0.15550 -0.08054 0.07049 0.10155 17 5 C 1S 0.35221 0.34044 -0.00598 0.07349 -0.15097 18 1PX -0.24872 0.13156 0.05835 0.04248 0.07874 19 1PY -0.03119 0.05519 0.03317 -0.00463 -0.28499 20 1PZ 0.17391 -0.15549 -0.08056 -0.07028 -0.10169 21 6 C 1S -0.21338 -0.16711 0.39965 0.00840 -0.18665 22 1PX -0.23214 0.01924 -0.04601 0.01087 0.05069 23 1PY -0.03855 -0.11568 -0.14268 -0.01538 0.36989 24 1PZ 0.34138 -0.15092 0.14500 0.01112 0.00802 25 7 H 1S 0.00295 0.07166 -0.07829 -0.40784 -0.02339 26 8 H 1S -0.00408 -0.03598 -0.10386 0.25269 -0.01905 27 9 H 1S -0.14864 0.00153 -0.38423 -0.00007 -0.43401 28 10 H 1S 0.04784 0.39985 -0.05174 0.11459 0.10956 29 11 H 1S -0.04821 -0.39976 -0.05198 -0.11388 -0.11093 30 12 H 1S -0.20147 0.31401 -0.32130 0.00305 0.02436 31 13 H 1S 0.20184 -0.31407 -0.32125 -0.00304 -0.02497 32 14 H 1S -0.00318 -0.07160 -0.07819 0.40763 0.02301 33 15 H 1S 0.00472 0.03595 -0.10321 -0.25328 0.01886 34 16 H 1S 0.14852 -0.00103 -0.38446 -0.00019 0.43440 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04542 0.09866 -0.36157 -0.06449 2 1PX 0.00377 0.16542 0.04793 -0.01046 3 1PY 0.03319 0.01266 0.27267 0.01595 4 1PZ 0.00769 -0.44969 0.05917 -0.00104 5 2 C 1S -0.04471 -0.11646 -0.35662 0.06512 6 1PX 0.00376 -0.16254 0.05656 0.01035 7 1PY -0.03321 -0.00223 -0.27299 0.01642 8 1PZ 0.00726 0.45230 0.03585 0.00103 9 3 C 1S 0.09297 0.00158 0.10138 -0.31186 10 1PX 0.12657 -0.00580 -0.04612 0.02349 11 1PY 0.14363 0.02429 -0.01170 0.08955 12 1PZ -0.22877 -0.00907 0.05714 -0.17377 13 4 C 1S -0.29802 0.01298 0.01727 -0.06282 14 1PX -0.06812 -0.00939 0.03848 -0.19809 15 1PY -0.24384 -0.02345 0.01548 -0.05194 16 1PZ 0.12832 0.01336 -0.02866 0.26140 17 5 C 1S -0.29844 -0.01227 0.01792 0.06268 18 1PX -0.06803 0.01134 0.03856 0.19800 19 1PY 0.24313 -0.02404 -0.01448 -0.05214 20 1PZ 0.12796 -0.01478 -0.02862 -0.26113 21 6 C 1S 0.09209 0.00401 0.10197 0.31152 22 1PX 0.12674 0.00348 -0.04629 -0.02341 23 1PY -0.14274 0.02456 0.01082 0.08962 24 1PZ -0.22861 0.01185 0.05671 0.17339 25 7 H 1S 0.04098 0.27911 0.32433 0.05558 26 8 H 1S 0.04528 0.43553 0.36364 -0.05709 27 9 H 1S -0.20000 -0.02626 -0.06096 0.10430 28 10 H 1S 0.39648 0.00984 -0.05125 0.28391 29 11 H 1S 0.39629 -0.01222 -0.05142 -0.28361 30 12 H 1S 0.17206 -0.01932 -0.12824 -0.38409 31 13 H 1S 0.17174 0.01275 -0.12841 0.38459 32 14 H 1S 0.04065 -0.26280 0.33821 -0.05620 33 15 H 1S 0.04598 -0.41688 0.38467 0.05648 34 16 H 1S -0.19847 0.02252 -0.06231 -0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01109 1.02281 3 1PY -0.05837 0.00971 1.02274 4 1PZ -0.00616 -0.03910 0.00804 1.11567 5 2 C 1S 0.30557 0.07370 0.49432 0.03093 1.11900 6 1PX 0.07426 0.66154 -0.05147 0.22490 -0.01115 7 1PY -0.49432 0.05208 -0.64642 0.01913 0.05838 8 1PZ 0.02962 0.22456 -0.02110 0.19355 -0.00599 9 3 C 1S -0.00426 -0.03244 0.00093 -0.01397 0.01372 10 1PX -0.00869 0.00869 0.02250 0.00299 -0.10903 11 1PY 0.00407 0.00738 0.01018 0.00281 -0.04827 12 1PZ -0.01253 -0.01821 0.01456 -0.00984 -0.06663 13 4 C 1S -0.00626 -0.01328 0.00012 -0.00549 -0.00181 14 1PX 0.03934 0.21605 -0.02935 0.08635 0.02103 15 1PY 0.00579 0.02325 -0.00581 0.01113 0.00430 16 1PZ 0.02949 0.17248 -0.02466 0.06746 0.02366 17 5 C 1S -0.00182 -0.00220 0.00067 0.00573 -0.00624 18 1PX 0.02099 -0.00777 -0.02386 0.00275 0.03932 19 1PY -0.00428 -0.00047 0.00599 -0.00785 -0.00579 20 1PZ 0.02368 -0.01327 -0.02096 0.00327 0.02950 21 6 C 1S 0.01377 0.13456 -0.01946 0.04817 -0.00428 22 1PX -0.10903 -0.39966 0.08583 -0.17410 -0.00869 23 1PY 0.04827 0.14901 -0.01734 0.05811 -0.00408 24 1PZ -0.06678 -0.22219 0.04999 -0.09450 -0.01257 25 7 H 1S 0.55472 -0.38407 -0.39953 0.59438 -0.00972 26 8 H 1S -0.00746 -0.01687 -0.01203 0.00260 0.55446 27 9 H 1S 0.00903 -0.00542 0.01366 -0.00212 -0.00498 28 10 H 1S 0.00347 0.00329 -0.00007 0.00161 0.00422 29 11 H 1S 0.00421 0.02529 -0.00143 0.00863 0.00346 30 12 H 1S 0.00530 0.02221 0.00137 0.01234 -0.00851 31 13 H 1S -0.00851 -0.05387 0.00736 -0.01930 0.00532 32 14 H 1S -0.00970 -0.01896 -0.01499 -0.01898 0.55472 33 15 H 1S 0.55443 0.14488 -0.39555 -0.69559 -0.00743 34 16 H 1S -0.00498 -0.00254 -0.00106 -0.00027 0.00904 6 7 8 9 10 6 1PX 1.02286 7 1PY -0.00960 1.02277 8 1PZ -0.03893 -0.00827 1.11577 9 3 C 1S 0.13456 0.01943 0.04797 1.12397 10 1PX -0.40006 -0.08581 -0.17363 -0.03118 0.98519 11 1PY -0.14922 -0.01736 -0.05788 0.03051 0.00292 12 1PZ -0.22181 -0.04984 -0.09407 0.03542 -0.02434 13 4 C 1S -0.00222 -0.00069 0.00569 0.29853 0.33389 14 1PX -0.00757 0.02391 0.00268 -0.36406 0.19658 15 1PY 0.00050 0.00598 0.00783 0.23901 0.30683 16 1PZ -0.01316 0.02095 0.00319 0.25164 0.62745 17 5 C 1S -0.01334 -0.00013 -0.00548 -0.00276 -0.00242 18 1PX 0.21622 0.02929 0.08623 -0.00709 0.00222 19 1PY -0.02317 -0.00576 -0.01106 -0.00748 -0.02566 20 1PZ 0.17269 0.02461 0.06742 -0.01581 -0.02077 21 6 C 1S -0.03243 -0.00091 -0.01400 -0.03375 0.04142 22 1PX 0.00862 -0.02250 0.00309 0.04136 -0.22932 23 1PY -0.00736 0.01018 -0.00282 -0.02945 0.07225 24 1PZ -0.01816 -0.01456 -0.00974 0.01852 -0.12809 25 7 H 1S -0.01909 0.01501 -0.01895 0.00900 -0.03453 26 8 H 1S 0.14385 0.39752 -0.69462 0.00669 -0.01400 27 9 H 1S -0.00260 0.00106 -0.00022 0.55287 -0.07268 28 10 H 1S 0.02535 0.00143 0.00860 -0.01270 -0.01416 29 11 H 1S 0.00331 0.00007 0.00160 0.03983 0.05909 30 12 H 1S -0.05382 -0.00733 -0.01920 0.00453 -0.00087 31 13 H 1S 0.02227 -0.00132 0.01237 0.55216 -0.24664 32 14 H 1S -0.38379 0.39761 0.59591 -0.00046 -0.02480 33 15 H 1S -0.01681 0.01202 0.00270 0.00879 -0.03331 34 16 H 1S -0.00544 -0.01367 -0.00216 0.01343 -0.01323 11 12 13 14 15 11 1PY 1.08807 12 1PZ -0.04793 1.07124 13 4 C 1S -0.25631 -0.27030 1.10055 14 1PX 0.34436 0.51634 0.05277 1.00959 15 1PY -0.06678 -0.18084 0.02897 0.02692 0.99305 16 1PZ -0.12777 0.07685 -0.03464 -0.00524 -0.02301 17 5 C 1S 0.01311 -0.00891 0.28493 0.01650 -0.48757 18 1PX 0.01875 -0.01481 0.01664 0.36977 -0.01362 19 1PY 0.01553 0.00069 0.48759 0.01356 -0.64801 20 1PZ 0.00113 -0.01491 0.03065 0.24254 -0.01610 21 6 C 1S 0.02947 0.01851 -0.00276 -0.00708 0.00747 22 1PX -0.07225 -0.12782 -0.00240 0.00221 0.02564 23 1PY 0.02697 0.04453 -0.01312 -0.01876 0.01552 24 1PZ -0.04466 -0.11507 -0.00889 -0.01474 -0.00069 25 7 H 1S -0.01423 -0.02084 0.00204 -0.00864 -0.00212 26 8 H 1S -0.00272 -0.01088 0.00072 0.02834 0.00431 27 9 H 1S 0.80668 -0.10605 -0.01343 0.01603 -0.00252 28 10 H 1S 0.00704 0.02012 0.56719 0.42560 0.37976 29 11 H 1S -0.02671 -0.02003 -0.01954 -0.00764 0.01994 30 12 H 1S -0.01641 0.00243 -0.01652 -0.03882 0.01707 31 13 H 1S -0.30607 0.70795 0.00167 0.02994 -0.00607 32 14 H 1S -0.00039 -0.01248 0.00802 0.03149 0.00796 33 15 H 1S -0.01337 -0.01836 0.00161 -0.00249 0.00098 34 16 H 1S -0.00996 -0.00218 0.04892 0.00307 -0.06704 16 17 18 19 20 16 1PZ 1.05073 17 5 C 1S 0.03110 1.10055 18 1PX 0.24246 0.05279 1.00953 19 1PY 0.01693 -0.02901 -0.02693 0.99312 20 1PZ 0.31163 -0.03458 -0.00524 0.02307 1.05069 21 6 C 1S -0.01580 0.29853 -0.36421 -0.23867 0.25175 22 1PX -0.02082 0.33411 0.19586 -0.30641 0.62782 23 1PY -0.00114 0.25594 -0.34395 -0.06629 0.12761 24 1PZ -0.01489 -0.27037 0.51671 0.18067 0.07702 25 7 H 1S -0.00719 0.00801 0.03169 -0.00794 0.03361 26 8 H 1S 0.02089 0.00161 -0.00246 -0.00099 -0.00103 27 9 H 1S -0.00266 0.04892 0.00310 0.06705 0.00969 28 10 H 1S -0.56427 -0.01954 -0.00767 -0.01995 -0.01000 29 11 H 1S -0.01000 0.56719 0.42566 -0.38043 -0.56378 30 12 H 1S -0.03441 0.00167 0.02994 0.00606 0.00069 31 13 H 1S 0.00070 -0.01652 -0.03885 -0.01708 -0.03443 32 14 H 1S 0.03344 0.00203 -0.00866 0.00212 -0.00720 33 15 H 1S -0.00105 0.00072 0.02813 -0.00427 0.02070 34 16 H 1S 0.00974 -0.01343 0.01604 0.00252 -0.00265 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX -0.03119 0.98521 23 1PY -0.03047 -0.00294 1.08817 24 1PZ 0.03546 -0.02442 0.04794 1.07109 25 7 H 1S -0.00042 -0.02496 0.00040 -0.01256 0.86254 26 8 H 1S 0.00886 -0.03352 0.01346 -0.01848 0.07688 27 9 H 1S 0.01343 -0.01321 0.00996 -0.00218 -0.00198 28 10 H 1S 0.03982 0.05916 0.02665 -0.01998 0.00248 29 11 H 1S -0.01269 -0.01419 -0.00701 0.02011 0.00015 30 12 H 1S 0.55215 -0.24691 0.30682 0.70755 0.00604 31 13 H 1S 0.00452 -0.00086 0.01640 0.00240 0.00583 32 14 H 1S 0.00894 -0.03427 0.01412 -0.02075 -0.02606 33 15 H 1S 0.00665 -0.01380 0.00271 -0.01074 -0.01058 34 16 H 1S 0.55286 -0.07285 -0.80678 -0.10528 0.00682 26 27 28 29 30 26 8 H 1S 0.85612 27 9 H 1S 0.00621 0.86534 28 10 H 1S 0.00668 -0.01991 0.86249 29 11 H 1S 0.00309 -0.01274 -0.01511 0.86250 30 12 H 1S 0.00253 0.00060 0.00759 0.07759 0.85079 31 13 H 1S 0.00100 -0.00635 0.07757 0.00759 0.04882 32 14 H 1S -0.01059 0.00679 0.00014 0.00246 0.00587 33 15 H 1S -0.02617 -0.00232 0.00308 0.00671 0.00110 34 16 H 1S -0.00234 0.00219 -0.01274 -0.01992 -0.00634 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00613 0.86257 33 15 H 1S 0.00253 0.07695 0.85616 34 16 H 1S 0.00060 -0.00196 0.00617 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02281 3 1PY 0.00000 0.00000 1.02274 4 1PZ 0.00000 0.00000 0.00000 1.11567 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02286 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11577 9 3 C 1S 0.00000 0.00000 0.00000 1.12397 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98519 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08807 12 1PZ 0.00000 1.07124 13 4 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99305 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05073 17 5 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99312 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX 0.00000 0.98521 23 1PY 0.00000 0.00000 1.08817 24 1PZ 0.00000 0.00000 0.00000 1.07109 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85612 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86249 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.86257 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02281 3 1PY 1.02274 4 1PZ 1.11567 5 2 C 1S 1.11900 6 1PX 1.02286 7 1PY 1.02277 8 1PZ 1.11577 9 3 C 1S 1.12397 10 1PX 0.98519 11 1PY 1.08807 12 1PZ 1.07124 13 4 C 1S 1.10055 14 1PX 1.00959 15 1PY 0.99305 16 1PZ 1.05073 17 5 C 1S 1.10055 18 1PX 1.00953 19 1PY 0.99312 20 1PZ 1.05069 21 6 C 1S 1.12397 22 1PX 0.98521 23 1PY 1.08817 24 1PZ 1.07109 25 7 H 1S 0.86254 26 8 H 1S 0.85612 27 9 H 1S 0.86534 28 10 H 1S 0.86249 29 11 H 1S 0.86250 30 12 H 1S 0.85079 31 13 H 1S 0.85079 32 14 H 1S 0.86257 33 15 H 1S 0.85616 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153895 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268433 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 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 0.862539 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856120 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862570 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken atomic charges: 1 1 C -0.280223 2 C -0.280408 3 C -0.268465 4 C -0.153923 5 C -0.153895 6 C -0.268433 7 H 0.137461 8 H 0.143880 9 H 0.134659 10 H 0.137506 11 H 0.137501 12 H 0.149208 13 H 0.149206 14 H 0.137430 15 H 0.143840 16 H 0.134656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001078 2 C 0.000902 3 C 0.015400 4 C -0.016416 5 C -0.016394 6 C 0.015431 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.303551 2 C -0.303936 3 C -0.219772 4 C -0.194301 5 C -0.194409 6 C -0.219731 7 H 0.150729 8 H 0.135778 9 H 0.154915 10 H 0.154263 11 H 0.154293 12 H 0.122220 13 H 0.122226 14 H 0.150651 15 H 0.135628 16 H 0.154922 Sum of APT charges= -0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017194 2 C -0.017506 3 C 0.057369 4 C -0.040038 5 C -0.040116 6 C 0.057411 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440469317087D+02 E-N=-2.461437554543D+02 KE=-2.102711381253D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075210 2 O -0.952683 -0.971446 3 O -0.926222 -0.941266 4 O -0.805961 -0.818319 5 O -0.751847 -0.777571 6 O -0.656487 -0.680197 7 O -0.619264 -0.613091 8 O -0.588260 -0.586498 9 O -0.530476 -0.499576 10 O -0.512344 -0.489808 11 O -0.501744 -0.505156 12 O -0.462298 -0.453836 13 O -0.461047 -0.480580 14 O -0.440216 -0.447706 15 O -0.429246 -0.457703 16 O -0.327543 -0.360858 17 O -0.325333 -0.354736 18 V 0.017321 -0.260070 19 V 0.030665 -0.254563 20 V 0.098268 -0.218323 21 V 0.184957 -0.168031 22 V 0.193656 -0.188138 23 V 0.209697 -0.151715 24 V 0.210098 -0.237054 25 V 0.216296 -0.211594 26 V 0.218232 -0.178881 27 V 0.224919 -0.243727 28 V 0.229016 -0.244546 29 V 0.234958 -0.245851 30 V 0.238257 -0.188999 31 V 0.239731 -0.207080 32 V 0.244455 -0.201762 33 V 0.244616 -0.228589 34 V 0.249274 -0.209642 Total kinetic energy from orbitals=-2.102711381253D+01 Exact polarizability: 62.769 -0.004 67.157 -6.712 0.001 33.555 Approx polarizability: 52.486 -0.008 60.151 -7.639 0.006 24.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.9647 -3.2392 -1.4162 -1.0629 -0.0060 0.5037 Low frequencies --- 2.6743 144.9719 200.4812 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.9647 144.9719 200.4812 Red. masses -- 6.8294 2.0455 4.7267 Frc consts -- 3.6235 0.0253 0.1119 IR Inten -- 15.7230 0.5777 2.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 3 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 4 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 5 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 6 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.11 7 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 8 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 11 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 12 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 13 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.2641 355.0515 406.8560 Red. masses -- 2.6563 2.7487 2.0298 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4110 0.6353 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 2 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 7 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 8 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 10 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 11 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 12 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 13 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 14 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 15 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.3976 592.4193 662.0222 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5568 3.2325 5.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 2 6 -0.27 0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 3 6 0.09 -0.02 0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 6 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 7 1 0.29 0.06 0.14 0.00 0.00 0.01 0.41 0.08 0.29 8 1 -0.28 0.05 -0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 9 1 0.09 -0.02 0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 10 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 11 1 0.25 -0.07 0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 12 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 13 1 0.01 -0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 15 1 0.29 0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 11 12 A A A Frequencies -- 712.9664 796.7919 863.1741 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7764 0.0022 9.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 2 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 3 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 6 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 8 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 9 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 -0.01 10 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 11 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 13 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 15 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 16 1 -0.32 0.10 -0.31 -0.41 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9313 924.2124 927.0086 Red. masses -- 1.2697 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9321 26.7418 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 2 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 3 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 6 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 8 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 -0.20 -0.06 -0.20 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 11 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 13 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 14 1 0.21 0.03 0.10 -0.07 0.02 -0.04 -0.45 -0.02 -0.25 15 1 0.23 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 954.7039 973.5232 1035.6106 Red. masses -- 1.3243 1.4212 1.1317 Frc consts -- 0.7112 0.7936 0.7151 IR Inten -- 5.4551 2.0763 0.7634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 6 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 7 1 -0.20 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 8 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 9 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 10 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 11 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 13 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 14 1 -0.21 -0.02 -0.11 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 16 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.20 0.08 -0.27 19 20 21 A A A Frequencies -- 1047.8463 1092.2809 1092.6854 Red. masses -- 1.4827 1.2160 1.3283 Frc consts -- 0.9592 0.8547 0.9344 IR Inten -- 10.1450 108.7703 4.6599 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.03 -0.01 0.02 0.09 -0.01 0.02 2 6 -0.03 0.00 -0.01 0.06 0.01 0.02 -0.08 -0.01 -0.02 3 6 -0.01 0.10 -0.04 0.07 0.02 0.05 -0.05 -0.03 -0.03 4 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 0.01 0.02 0.00 5 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.01 -0.01 6 6 0.01 0.10 0.04 0.05 -0.01 0.04 0.07 -0.04 0.04 7 1 -0.13 0.02 -0.08 -0.26 0.06 -0.14 -0.31 0.10 -0.16 8 1 0.20 0.04 0.05 -0.41 -0.09 -0.12 0.28 0.00 0.05 9 1 -0.39 0.05 0.28 -0.30 -0.04 -0.16 0.28 0.02 0.07 10 1 -0.04 -0.20 -0.06 0.00 0.04 0.00 0.00 0.09 0.04 11 1 0.04 -0.20 0.06 0.00 -0.07 0.01 0.00 0.07 -0.04 12 1 -0.15 -0.31 0.10 -0.28 0.03 -0.09 -0.37 0.14 -0.17 13 1 0.15 -0.31 -0.10 -0.37 -0.07 -0.13 0.27 0.13 0.13 14 1 0.13 0.01 0.08 -0.34 -0.09 -0.18 0.21 0.08 0.11 15 1 -0.20 0.04 -0.05 -0.31 0.08 -0.10 -0.40 0.02 -0.09 16 1 0.39 0.05 -0.28 -0.20 0.03 -0.13 -0.36 0.04 -0.12 22 23 24 A A A Frequencies -- 1132.4192 1176.4694 1247.8605 Red. masses -- 1.4926 1.2989 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3248 3.2349 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 6 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 7 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 8 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 11 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.22 12 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 13 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 0.00 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0925 1306.1357 1324.1594 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1928 0.3245 23.8833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 8 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 9 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 12 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 13 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 14 1 -0.03 0.00 -0.02 -0.08 -0.43 0.22 -0.07 -0.39 0.28 15 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 16 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2346 1388.7502 1444.0568 Red. masses -- 1.1035 2.1705 3.9012 Frc consts -- 1.1471 2.4664 4.7931 IR Inten -- 9.6792 15.5300 1.3789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.22 0.04 5 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 6 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 7 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 8 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 9 1 -0.26 0.00 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 11 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 12 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 13 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 14 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 15 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 16 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1606.0110 1609.7723 2704.6831 Red. masses -- 8.9522 7.0490 1.0872 Frc consts -- 13.6043 10.7623 4.6858 IR Inten -- 1.6006 0.1670 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 2 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 3 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 5 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 6 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 7 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 8 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 10 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 11 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 12 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 13 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 14 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 15 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.09 0.00 34 35 36 A A A Frequencies -- 2708.6874 2711.7254 2735.8129 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4821 9.9815 86.9738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.03 -0.03 0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 8 1 0.00 -0.02 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 9 1 -0.05 0.35 -0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 10 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 11 1 -0.09 0.08 0.11 0.11 -0.10 -0.13 -0.02 0.02 0.02 12 1 0.18 -0.17 -0.53 -0.16 0.16 0.48 0.01 -0.01 -0.03 13 1 0.18 0.16 -0.52 0.17 0.16 -0.49 0.01 0.01 -0.03 14 1 -0.03 0.04 0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.00 0.01 0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 16 1 -0.05 -0.36 -0.01 0.05 0.36 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0838 2758.4452 2762.5905 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8269 90.7915 28.3187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 8 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 11 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 12 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 13 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.22 16 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7537 2771.6728 2774.1438 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.1280 24.6743 140.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 7 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 8 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 11 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 13 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 14 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 15 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23109 466.80941 734.95650 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 0.00002 Z 0.02685 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39933 3.86612 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09354 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.58 288.45 391.73 510.84 585.37 (Kelvin) 672.48 852.36 952.50 1025.80 1146.40 1241.91 1291.92 1329.73 1333.76 1373.60 1400.68 1490.01 1507.62 1571.55 1572.13 1629.30 1692.67 1795.39 1867.66 1879.24 1905.17 1911.03 1998.10 2077.67 2310.69 2316.10 3891.43 3897.19 3901.56 3936.22 3959.63 3968.78 3974.75 3976.42 3987.81 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129157D-45 -45.888883 -105.663057 Total V=0 0.357295D+14 13.553026 31.206997 Vib (Bot) 0.329047D-58 -58.482741 -134.661489 Vib (Bot) 1 0.140068D+01 0.146338 0.336955 Vib (Bot) 2 0.994401D+00 -0.002439 -0.005615 Vib (Bot) 3 0.709009D+00 -0.149348 -0.343887 Vib (Bot) 4 0.517930D+00 -0.285729 -0.657915 Vib (Bot) 5 0.435873D+00 -0.360640 -0.830405 Vib (Bot) 6 0.361670D+00 -0.441688 -1.017024 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370366 Vib (V=0) 0.910265D+01 0.959168 2.208565 Vib (V=0) 1 0.198724D+01 0.298251 0.686748 Vib (V=0) 2 0.161303D+01 0.207642 0.478113 Vib (V=0) 3 0.136758D+01 0.135953 0.313042 Vib (V=0) 4 0.121990D+01 0.086323 0.198766 Vib (V=0) 5 0.116331D+01 0.065697 0.151273 Vib (V=0) 6 0.111709D+01 0.048090 0.110731 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128061 11.807798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006206 0.000031983 0.000032383 2 6 -0.000027860 -0.000034811 -0.000018402 3 6 0.000019210 0.000000007 0.000024477 4 6 -0.000008680 -0.000028829 -0.000003169 5 6 -0.000035747 0.000011663 -0.000024094 6 6 0.000048005 0.000013503 0.000030576 7 1 -0.000003851 0.000001348 0.000004422 8 1 0.000002353 0.000000183 -0.000004163 9 1 0.000006680 0.000002817 0.000001383 10 1 0.000002419 0.000002065 -0.000006465 11 1 0.000002305 -0.000006537 -0.000009897 12 1 0.000001295 0.000000838 -0.000010329 13 1 0.000004344 0.000000732 -0.000002404 14 1 -0.000005120 -0.000005181 -0.000003913 15 1 0.000003495 0.000004359 -0.000008312 16 1 -0.000002644 0.000005860 -0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048005 RMS 0.000016071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036802 RMS 0.000005313 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04468 0.00066 0.00315 0.00492 0.00547 Eigenvalues --- 0.00626 0.00793 0.01001 0.01124 0.01179 Eigenvalues --- 0.01209 0.01348 0.01373 0.01780 0.01925 Eigenvalues --- 0.02057 0.02082 0.02510 0.02557 0.03305 Eigenvalues --- 0.03838 0.04332 0.04675 0.05021 0.05637 Eigenvalues --- 0.06166 0.07518 0.07705 0.17798 0.17967 Eigenvalues --- 0.20480 0.20773 0.20903 0.21177 0.22393 Eigenvalues --- 0.22435 0.26289 0.27155 0.31266 0.40594 Eigenvalues --- 0.43812 0.61045 Eigenvectors required to have negative eigenvalues: R8 R3 R11 R7 R18 1 0.34170 0.33907 0.20859 0.20564 0.17347 R25 D55 D77 R27 D15 1 0.17111 -0.17028 0.16969 0.15098 -0.14833 Angle between quadratic step and forces= 79.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079988 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 0.00003 0.00000 0.00002 0.00002 2.61114 R2 5.13352 0.00001 0.00000 0.00070 0.00070 5.13422 R3 3.99587 -0.00001 0.00000 0.00039 0.00039 3.99626 R4 2.04621 0.00001 0.00000 -0.00002 -0.00002 2.04619 R5 4.40867 -0.00001 0.00000 -0.00028 -0.00028 4.40839 R6 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R7 4.85406 0.00000 0.00000 0.00036 0.00036 4.85442 R8 3.99653 0.00000 0.00000 -0.00027 -0.00027 3.99626 R9 5.13519 0.00000 0.00000 -0.00097 -0.00097 5.13422 R10 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R11 4.85475 0.00000 0.00000 -0.00033 -0.00033 4.85442 R12 4.40811 0.00000 0.00000 0.00027 0.00027 4.40838 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R15 4.49129 0.00000 0.00000 0.00117 0.00117 4.49246 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 4.47857 -0.00001 0.00000 -0.00130 -0.00130 4.47727 R19 2.66650 0.00003 0.00000 0.00011 0.00011 2.66661 R20 5.20869 0.00000 0.00000 -0.00155 -0.00155 5.20714 R21 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R22 2.60735 0.00004 0.00000 0.00003 0.00003 2.60738 R23 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R24 5.20567 0.00000 0.00000 0.00147 0.00147 5.20714 R25 4.47646 -0.00001 0.00000 0.00081 0.00081 4.47727 R26 2.05146 -0.00001 0.00000 -0.00005 -0.00005 2.05141 R27 4.49313 0.00000 0.00000 -0.00067 -0.00067 4.49246 R28 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A1 1.57681 0.00000 0.00000 -0.00061 -0.00061 1.57620 A2 1.91780 0.00000 0.00000 0.00010 0.00010 1.91790 A3 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A4 1.72022 0.00000 0.00000 0.00091 0.00091 1.72113 A5 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A6 2.34161 0.00000 0.00000 0.00002 0.00001 2.34162 A7 2.08563 0.00001 0.00000 0.00008 0.00008 2.08570 A8 0.87105 0.00001 0.00000 -0.00008 -0.00008 0.87098 A9 0.83493 0.00001 0.00000 -0.00009 -0.00009 0.83484 A10 1.28284 0.00000 0.00000 -0.00049 -0.00049 1.28235 A11 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 A12 1.35704 0.00000 0.00000 0.00093 0.00093 1.35797 A13 2.04372 0.00000 0.00000 -0.00075 -0.00075 2.04297 A14 0.75113 0.00000 0.00000 -0.00001 -0.00001 0.75111 A15 1.32898 0.00000 0.00000 -0.00113 -0.00113 1.32785 A16 1.91802 0.00000 0.00000 -0.00012 -0.00012 1.91790 A17 1.57557 0.00000 0.00000 0.00063 0.00063 1.57620 A18 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A19 2.34165 0.00000 0.00000 -0.00002 -0.00002 2.34162 A20 1.72213 0.00000 0.00000 -0.00100 -0.00100 1.72113 A21 2.11004 0.00000 0.00000 0.00008 0.00008 2.11013 A22 0.83470 0.00000 0.00000 0.00014 0.00014 0.83484 A23 0.87085 0.00000 0.00000 0.00012 0.00012 0.87098 A24 2.08604 0.00000 0.00000 -0.00033 -0.00033 2.08571 A25 1.32649 0.00000 0.00000 0.00136 0.00136 1.32785 A26 2.04200 0.00000 0.00000 0.00096 0.00096 2.04296 A27 1.99330 0.00000 0.00000 -0.00006 -0.00006 1.99325 A28 0.75110 0.00000 0.00000 0.00001 0.00001 0.75111 A29 1.35925 0.00000 0.00000 -0.00128 -0.00128 1.35797 A30 1.28210 0.00000 0.00000 0.00025 0.00025 1.28235 A31 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A32 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A33 2.21662 0.00000 0.00000 -0.00012 -0.00012 2.21650 A34 1.49448 0.00000 0.00000 0.00072 0.00072 1.49520 A35 1.98616 0.00000 0.00000 0.00036 0.00036 1.98652 A36 0.78646 0.00000 0.00000 0.00000 0.00000 0.78646 A37 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A38 1.53508 0.00000 0.00000 -0.00089 -0.00089 1.53420 A39 1.25060 0.00000 0.00000 0.00094 0.00094 1.25154 A40 1.56538 0.00000 0.00000 0.00002 0.00002 1.56539 A41 2.15172 0.00000 0.00000 -0.00045 -0.00045 2.15127 A42 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A43 2.09681 0.00000 0.00000 0.00005 0.00005 2.09686 A44 1.76773 0.00000 0.00000 -0.00057 -0.00057 1.76716 A45 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A46 1.75403 0.00000 0.00000 -0.00052 -0.00052 1.75351 A47 1.56543 0.00000 0.00000 -0.00003 -0.00003 1.56539 A48 2.15121 0.00000 0.00000 0.00006 0.00006 2.15127 A49 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A50 2.06554 0.00000 0.00000 -0.00009 -0.00009 2.06545 A51 1.76660 0.00000 0.00000 0.00055 0.00055 1.76716 A52 2.09676 0.00000 0.00000 0.00010 0.00010 2.09686 A53 1.75340 0.00000 0.00000 0.00011 0.00011 1.75351 A54 2.21651 0.00000 0.00000 -0.00002 -0.00002 2.21650 A55 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A56 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A57 1.25251 0.00000 0.00000 -0.00096 -0.00096 1.25154 A58 0.78645 0.00000 0.00000 0.00000 0.00000 0.78646 A59 1.53343 0.00000 0.00000 0.00076 0.00076 1.53420 A60 1.98696 0.00000 0.00000 -0.00044 -0.00044 1.98652 A61 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A62 1.49591 0.00000 0.00000 -0.00070 -0.00070 1.49521 D1 -0.40384 -0.00001 0.00000 -0.00178 -0.00178 -0.40562 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:27:37 2018.