Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\ts popfull.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.6935 2.1517 0. H -3.00902 2.52169 0.97056 H -2.80717 1.08129 -0.10884 C -1.81292 2.85642 -0.79481 H -1.22674 2.33913 -1.55387 C -1.81294 4.26752 -0.7948 H -1.22677 4.78483 -1.55387 C -2.69353 4.97221 0. H -3.00905 4.60221 0.97056 H -2.80723 6.04262 -0.10883 C -4.52961 2.87106 -0.76374 H -5.05714 2.31497 0.00107 H -4.36595 2.31879 -1.68124 C -4.52963 4.25282 -0.76374 H -4.36598 4.80509 -1.68125 H -5.05716 4.8089 0.00107 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3664 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3973 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0635 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9244 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.141 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7131 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3418 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3418 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7132 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1409 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7653 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9587 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9244 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3664 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3974 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0634 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6109 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0737 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8875 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2046 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8875 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.074 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6109 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.65 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9015 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2046 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9635 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4751 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6984 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2597 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9343 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.627 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.2011 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4057 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7341 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.1441 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.0605 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9207 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0066 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7888 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0714 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7454 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7452 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.475 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2598 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6272 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9636 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6984 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9342 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0719 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7883 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.007 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7336 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4063 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.2016 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9212 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.061 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1436 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.0003 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.4715 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.0112 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0107 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5175 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4719 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5172 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -2.693498 2.151703 0.000000 2 1 0 -3.009023 2.521694 0.970560 3 1 0 -2.807167 1.081289 -0.108840 4 6 0 -1.812919 2.856416 -0.794805 5 1 0 -1.226740 2.339126 -1.553873 6 6 0 -1.812937 4.267523 -0.794803 7 1 0 -1.226769 4.784831 -1.553869 8 6 0 -2.693534 4.972213 0.000002 9 1 0 -3.009052 4.602211 0.970561 10 1 0 -2.807229 6.042625 -0.108834 11 6 0 -4.529614 2.871061 -0.763736 12 1 0 -5.057136 2.314972 0.001074 13 1 0 -4.365954 2.318786 -1.681239 14 6 0 -4.529628 4.252818 -0.763739 15 1 0 -4.365978 4.805091 -1.681245 16 1 0 -5.057164 4.808899 0.001067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145001 3.095582 2.483551 1.089669 0.000000 6 C 2.425653 2.755911 3.407510 1.411107 2.153724 7 H 3.391042 3.830269 4.278083 2.153726 2.445705 8 C 2.820510 2.654536 3.894104 2.425654 3.391041 9 H 2.654534 2.080517 3.688191 2.755912 3.830269 10 H 3.894105 3.688193 4.961336 3.407512 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369270 2.275391 2.568349 3.384011 4.134051 13 H 2.377307 2.985711 2.536465 2.755503 3.141863 14 C 2.892984 2.883890 3.668019 3.054736 3.898153 15 H 3.558685 3.753305 4.332326 3.331849 3.993998 16 H 3.556348 3.219644 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095582 1.085559 0.000000 10 H 2.147128 2.483551 1.081921 1.811248 0.000000 11 C 3.054735 3.898155 2.892979 2.883882 3.668014 12 H 3.869199 4.815575 3.556339 3.219630 4.355406 13 H 3.331852 3.994006 3.558684 3.753299 4.332327 14 C 2.716908 3.437473 2.114727 2.332814 2.568846 15 H 2.755499 3.141857 2.377307 2.985713 2.536467 16 H 3.384007 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818770 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379657 -1.410251 0.509720 2 1 0 0.064131 -1.040261 1.480280 3 1 0 0.265991 -2.480665 0.400880 4 6 0 1.260235 -0.705536 -0.285085 5 1 0 1.846415 -1.222825 -1.044153 6 6 0 1.260213 0.705571 -0.285083 7 1 0 1.846380 1.222880 -1.044149 8 6 0 0.379615 1.410259 0.509722 9 1 0 0.064098 1.040256 1.480281 10 1 0 0.265917 2.480671 0.400886 11 6 0 -1.456460 -0.690897 -0.254016 12 1 0 -1.983981 -1.246987 0.510794 13 1 0 -1.292799 -1.243172 -1.171519 14 6 0 -1.456478 0.690860 -0.254019 15 1 0 -1.292829 1.243133 -1.171525 16 1 0 -1.984015 1.246940 0.510787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991512 3.8661947 2.4556563 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470007256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179683 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 2 1PX 0.04147 -0.11783 -0.05603 -0.05848 -0.16478 3 1PY 0.09846 -0.03982 0.01112 -0.08495 -0.02308 4 1PZ -0.05785 0.03547 0.05757 0.12103 0.05068 5 2 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 6 3 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 7 4 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 8 1PX -0.08918 -0.01584 0.08311 -0.14988 -0.01603 9 1PY 0.06851 -0.06943 0.20466 -0.20395 0.12114 10 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 11 5 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 12 6 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 13 1PX -0.08918 -0.01585 -0.08311 -0.14989 0.01603 14 1PY -0.06851 0.06944 0.20465 0.20395 0.12114 15 1PZ 0.05900 -0.01162 0.06470 0.17738 0.00871 16 7 H 1S 0.13872 -0.12362 0.13519 -0.18306 0.11911 17 8 C 1S 0.34936 -0.08931 0.47058 0.36868 0.04134 18 1PX 0.04147 -0.11783 0.05603 -0.05848 0.16478 19 1PY -0.09846 0.03982 0.01113 0.08495 -0.02307 20 1PZ -0.05785 0.03547 -0.05757 0.12103 -0.05068 21 9 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 22 10 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 23 11 C 1S 0.27704 0.50618 -0.11936 -0.12801 0.40900 24 1PX 0.04593 -0.04485 -0.03282 0.05738 -0.03695 25 1PY 0.06286 0.14402 0.08516 -0.08314 -0.27844 26 1PZ 0.01256 -0.00510 -0.01093 0.06220 -0.00319 27 12 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 28 13 H 1S 0.11892 0.19663 -0.08208 -0.05941 0.27196 29 14 C 1S 0.27704 0.50618 0.11935 -0.12801 -0.40900 30 1PX 0.04593 -0.04485 0.03282 0.05738 0.03695 31 1PY -0.06285 -0.14402 0.08517 0.08315 -0.27844 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00319 33 15 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 34 16 H 1S 0.11321 0.21069 0.07932 -0.01904 -0.28971 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 -0.23980 -0.06010 -0.00922 -0.00422 0.02878 2 1PX 0.14989 -0.01549 -0.08310 -0.24091 -0.00974 3 1PY 0.11918 0.34623 -0.09873 -0.04817 -0.04905 4 1PZ -0.25303 0.15536 0.15882 0.30682 0.14786 5 2 H 1S -0.24393 0.14806 0.10463 0.23686 0.10529 6 3 H 1S -0.18742 -0.26313 0.05771 0.03526 0.03389 7 4 C 1S 0.28060 -0.00137 0.02506 -0.01989 -0.01978 8 1PX 0.07046 -0.13023 0.20765 0.18648 0.14027 9 1PY -0.16663 0.29723 0.03801 0.28611 -0.05529 10 1PZ -0.11741 0.23165 -0.13231 -0.16011 -0.07085 11 5 H 1S 0.25961 -0.24392 0.13830 0.04722 0.10223 12 6 C 1S -0.28060 -0.00137 0.02506 -0.01989 -0.01978 13 1PX -0.07045 -0.13022 0.20765 0.18649 0.14027 14 1PY -0.16663 -0.29723 -0.03800 -0.28610 0.05529 15 1PZ 0.11740 0.23165 -0.13231 -0.16011 -0.07084 16 7 H 1S -0.25961 -0.24392 0.13830 0.04722 0.10223 17 8 C 1S 0.23981 -0.06010 -0.00922 -0.00422 0.02878 18 1PX -0.14990 -0.01548 -0.08310 -0.24091 -0.00974 19 1PY 0.11917 -0.34623 0.09873 0.04816 0.04904 20 1PZ 0.25303 0.15536 0.15882 0.30682 0.14786 21 9 H 1S 0.24393 0.14806 0.10463 0.23686 0.10529 22 10 H 1S 0.18742 -0.26313 0.05771 0.03526 0.03389 23 11 C 1S 0.14379 -0.01035 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00560 -0.20021 0.10985 0.11571 25 1PY -0.09366 0.09572 -0.04465 -0.19080 0.56139 26 1PZ -0.04972 0.13627 0.42617 -0.22202 -0.02991 27 12 H 1S 0.07765 0.02117 0.28216 -0.07456 -0.25521 28 13 H 1S 0.12473 -0.11913 -0.24209 0.19874 -0.17007 29 14 C 1S -0.14379 -0.01034 -0.00305 -0.02074 0.02208 30 1PX 0.03183 0.00560 -0.20021 0.10984 0.11572 31 1PY -0.09366 -0.09572 0.04465 0.19080 -0.56139 32 1PZ 0.04972 0.13627 0.42617 -0.22202 -0.02990 33 15 H 1S -0.12474 -0.11913 -0.24209 0.19874 -0.17007 34 16 H 1S -0.07765 0.02117 0.28216 -0.07456 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 -0.00702 -0.05268 0.00573 0.01051 2 1PX 0.08748 0.31292 -0.11381 0.07425 0.10598 3 1PY 0.48469 0.04636 0.01141 -0.32991 -0.05690 4 1PZ 0.11762 0.22627 0.29472 -0.03734 -0.23675 5 2 H 1S 0.18668 0.09126 0.20047 -0.15849 -0.18451 6 3 H 1S -0.34735 -0.08495 -0.05381 0.26969 0.06257 7 4 C 1S 0.06367 0.02309 0.06558 0.04696 -0.02028 8 1PX -0.14278 0.28464 0.25118 0.04236 -0.14716 9 1PY 0.00405 -0.18483 -0.02541 0.38707 -0.00538 10 1PZ 0.20134 0.27618 -0.20669 0.19843 0.13756 11 5 H 1S -0.12695 0.05447 0.27262 -0.22248 -0.16190 12 6 C 1S -0.06367 0.02309 -0.06558 0.04696 0.02028 13 1PX 0.14278 0.28464 -0.25117 0.04237 0.14716 14 1PY 0.00406 0.18483 -0.02540 -0.38707 -0.00538 15 1PZ -0.20134 0.27617 0.20669 0.19843 -0.13756 16 7 H 1S 0.12695 0.05447 -0.27262 -0.22248 0.16190 17 8 C 1S -0.05074 -0.00702 0.05268 0.00574 -0.01051 18 1PX -0.08749 0.31291 0.11382 0.07424 -0.10598 19 1PY 0.48469 -0.04635 0.01140 0.32991 -0.05691 20 1PZ -0.11762 0.22628 -0.29472 -0.03735 0.23675 21 9 H 1S -0.18668 0.09127 -0.20047 -0.15849 0.18451 22 10 H 1S 0.34735 -0.08496 0.05380 0.26969 -0.06257 23 11 C 1S 0.02236 0.01004 -0.00109 0.00357 0.00034 24 1PX -0.00027 -0.30323 -0.11916 -0.16842 -0.15854 25 1PY -0.00352 -0.03417 0.00183 0.10864 -0.00097 26 1PZ 0.04546 -0.18956 0.26981 -0.04928 0.37578 27 12 H 1S 0.03496 0.02500 0.20544 -0.00884 0.28240 28 13 H 1S -0.02447 0.09170 -0.19978 -0.03132 -0.27943 29 14 C 1S -0.02236 0.01004 0.00109 0.00357 -0.00034 30 1PX 0.00027 -0.30324 0.11915 -0.16842 0.15854 31 1PY -0.00354 0.03417 0.00184 -0.10865 -0.00096 32 1PZ -0.04546 -0.18955 -0.26982 -0.04929 -0.37578 33 15 H 1S 0.02447 0.09169 0.19978 -0.03131 0.27944 34 16 H 1S -0.03497 0.02500 -0.20543 -0.00884 -0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05753 -0.04446 -0.08129 0.01821 -0.04925 2 1PX 0.46801 0.03517 0.47981 0.03024 0.34797 3 1PY -0.16006 -0.03823 -0.14469 0.00642 -0.09821 4 1PZ 0.26440 -0.04254 0.28364 0.02153 0.17991 5 2 H 1S -0.00663 -0.09705 0.01202 0.07275 0.01733 6 3 H 1S 0.04132 0.00872 0.00709 0.00185 -0.02129 7 4 C 1S -0.00048 0.00637 -0.00425 -0.01677 -0.05368 8 1PX 0.20663 0.34177 -0.22890 -0.34363 -0.30369 9 1PY -0.03528 -0.02183 0.04734 0.00928 0.00289 10 1PZ 0.25416 0.29660 -0.20903 -0.29250 -0.29853 11 5 H 1S -0.05374 -0.00665 -0.03355 0.01098 0.00101 12 6 C 1S 0.00049 0.00637 -0.00425 0.01677 0.05368 13 1PX -0.20655 0.34182 -0.22890 0.34363 0.30369 14 1PY -0.03528 0.02184 -0.04735 0.00929 0.00289 15 1PZ -0.25409 0.29666 -0.20904 0.29250 0.29853 16 7 H 1S 0.05373 -0.00666 -0.03355 -0.01098 -0.00101 17 8 C 1S 0.05752 -0.04448 -0.08129 -0.01821 0.04925 18 1PX -0.46799 0.03528 0.47981 -0.03023 -0.34797 19 1PY -0.16007 0.03827 0.14470 0.00642 -0.09822 20 1PZ -0.26441 -0.04248 0.28364 -0.02152 -0.17991 21 9 H 1S 0.00661 -0.09705 0.01202 -0.07275 -0.01733 22 10 H 1S -0.04132 0.00873 0.00709 -0.00185 0.02129 23 11 C 1S 0.02557 0.07512 0.04536 -0.07011 0.05848 24 1PX -0.21791 0.47734 0.21412 -0.48716 0.34847 25 1PY -0.02272 -0.09999 -0.04215 0.07028 -0.05631 26 1PZ -0.10894 0.18580 0.09086 -0.19701 0.14647 27 12 H 1S 0.05218 0.01008 0.04855 0.04306 0.00079 28 13 H 1S 0.07568 0.02349 0.04274 0.03128 -0.00195 29 14 C 1S -0.02555 0.07512 0.04536 0.07011 -0.05848 30 1PX 0.21801 0.47729 0.21410 0.48716 -0.34847 31 1PY -0.02269 0.10001 0.04215 0.07030 -0.05632 32 1PZ 0.10898 0.18578 0.09085 0.19701 -0.14647 33 15 H 1S -0.07567 0.02351 0.04274 -0.03128 0.00195 34 16 H 1S -0.05218 0.01009 0.04855 -0.04306 -0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03956 -0.14401 -0.02920 -0.01866 0.14538 2 1PX 0.13003 -0.22020 -0.00107 -0.00919 0.10937 3 1PY 0.22591 -0.08927 0.00193 -0.03997 0.40400 4 1PZ -0.02702 0.31190 -0.00552 -0.01830 0.07989 5 2 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28605 6 3 H 1S 0.24692 0.04557 0.02658 -0.02823 0.29822 7 4 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24200 8 1PX 0.05714 -0.29668 0.00662 -0.00117 0.07230 9 1PY 0.56923 -0.06226 -0.03702 -0.01723 0.15070 10 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06972 11 5 H 1S 0.11076 0.31075 -0.01451 -0.02076 0.16610 12 6 C 1S -0.14341 0.07214 0.00624 0.02409 -0.24198 13 1PX -0.05715 -0.29668 -0.00662 -0.00117 0.07228 14 1PY 0.56923 0.06226 -0.03702 0.01723 -0.15070 15 1PZ 0.04737 0.29519 -0.00634 0.00458 -0.06970 16 7 H 1S -0.11077 0.31075 0.01450 -0.02076 0.16610 17 8 C 1S -0.03955 -0.14401 0.02920 -0.01866 0.14536 18 1PX -0.13004 -0.22021 0.00107 -0.00920 0.10937 19 1PY 0.22591 0.08926 0.00194 0.03997 -0.40399 20 1PZ 0.02702 0.31191 0.00552 -0.01830 0.07992 21 9 H 1S 0.07519 -0.20589 -0.01954 0.03862 -0.28607 22 10 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 23 11 C 1S 0.01088 0.00309 0.20516 -0.02494 0.01620 24 1PX 0.00024 0.01142 0.06816 0.17217 0.00049 25 1PY 0.02359 -0.00186 0.62749 0.02128 -0.01620 26 1PZ 0.00049 -0.00453 0.02600 -0.39931 -0.04769 27 12 H 1S 0.00908 0.00537 0.16549 0.41241 0.02796 28 13 H 1S 0.00329 -0.00747 0.16664 -0.36573 -0.06333 29 14 C 1S -0.01088 0.00309 -0.20516 -0.02492 0.01620 30 1PX -0.00024 0.01142 -0.06816 0.17218 0.00049 31 1PY 0.02359 0.00186 0.62749 -0.02133 0.01620 32 1PZ -0.00049 -0.00453 -0.02604 -0.39931 -0.04769 33 15 H 1S -0.00329 -0.00747 -0.16668 -0.36572 -0.06333 34 16 H 1S -0.00908 0.00537 -0.16546 0.41243 0.02796 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21334 0.16685 0.39966 -0.00832 0.18661 2 1PX 0.23199 -0.01934 -0.04586 -0.01075 -0.05087 3 1PY 0.03872 0.11584 -0.14266 0.01539 -0.36975 4 1PZ -0.34142 0.15118 0.14481 -0.01119 -0.00778 5 2 H 1S 0.20146 -0.31414 -0.32121 -0.00304 -0.02469 6 3 H 1S -0.14853 0.00142 -0.38442 0.00016 -0.43425 7 4 C 1S -0.35222 -0.34028 -0.00627 -0.07377 0.15140 8 1PX 0.24864 -0.13162 0.05830 -0.04253 -0.07863 9 1PY 0.03118 -0.05531 0.03317 0.00473 0.28446 10 1PZ -0.17393 0.15565 -0.08053 0.07037 0.10164 11 5 H 1S 0.04822 0.39979 -0.05178 0.11422 0.11027 12 6 C 1S 0.35224 0.34028 -0.00626 0.07378 -0.15138 13 1PX -0.24865 0.13162 0.05831 0.04253 0.07863 14 1PY 0.03119 -0.05531 -0.03318 0.00474 0.28447 15 1PZ 0.17393 -0.15565 -0.08053 -0.07037 -0.10164 16 7 H 1S -0.04823 -0.39978 -0.05179 -0.11422 -0.11030 17 8 C 1S -0.21336 -0.16686 0.39967 0.00832 -0.18661 18 1PX -0.23200 0.01934 -0.04587 0.01075 0.05087 19 1PY 0.03874 0.11583 0.14267 0.01539 -0.36976 20 1PZ 0.34141 -0.15118 0.14481 0.01119 0.00780 21 9 H 1S -0.20144 0.31414 -0.32121 0.00304 0.02468 22 10 H 1S 0.14851 -0.00141 -0.38443 -0.00015 0.43425 23 11 C 1S 0.00714 0.08897 0.09920 -0.47079 0.02677 24 1PX -0.01919 -0.03850 -0.02250 0.13198 0.00498 25 1PY 0.00766 0.02378 -0.06791 -0.03109 0.04026 26 1PZ -0.00276 0.01452 -0.01957 -0.06231 -0.02915 27 12 H 1S -0.00311 -0.07165 -0.07822 0.40772 0.02326 28 13 H 1S -0.00440 -0.03595 -0.10352 0.25303 -0.01886 29 14 C 1S -0.00714 -0.08897 0.09920 0.47079 -0.02677 30 1PX 0.01919 0.03850 -0.02250 -0.13198 -0.00498 31 1PY 0.00766 0.02378 0.06791 -0.03109 0.04026 32 1PZ 0.00276 -0.01452 -0.01957 0.06231 0.02915 33 15 H 1S 0.00440 0.03595 -0.10352 -0.25303 0.01885 34 16 H 1S 0.00311 0.07165 -0.07822 -0.40772 -0.02326 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09241 0.00117 0.10171 -0.31167 2 1PX 0.12663 0.00464 -0.04620 0.02347 3 1PY -0.14323 0.02438 0.01127 -0.08963 4 1PZ -0.22873 0.01043 0.05691 -0.17360 5 2 H 1S 0.17201 -0.01597 -0.12835 0.38437 6 3 H 1S -0.19919 0.02437 -0.06166 0.10419 7 4 C 1S -0.29820 -0.01265 0.01757 -0.06276 8 1PX -0.06808 0.01031 0.03853 -0.19798 9 1PY 0.24346 -0.02371 -0.01496 0.05206 10 1PZ 0.12821 -0.01400 -0.02865 0.26129 11 5 H 1S 0.39639 -0.01093 -0.05132 0.28376 12 6 C 1S -0.29820 0.01265 0.01757 0.06275 13 1PX -0.06807 -0.01031 0.03853 0.19798 14 1PY -0.24344 -0.02371 0.01496 0.05207 15 1PZ 0.12821 0.01399 -0.02865 -0.26129 16 7 H 1S 0.39639 0.01093 -0.05133 -0.28375 17 8 C 1S 0.09239 -0.00117 0.10172 0.31167 18 1PX 0.12663 -0.00464 -0.04620 -0.02347 19 1PY 0.14322 0.02438 -0.01127 -0.08962 20 1PZ -0.22873 -0.01042 0.05692 0.17359 21 9 H 1S 0.17202 0.01596 -0.12836 -0.38437 22 10 H 1S -0.19916 -0.02438 -0.06166 -0.10419 23 11 C 1S -0.04507 0.10756 -0.35921 0.06478 24 1PX 0.00377 0.16401 0.05226 0.01037 25 1PY 0.03320 0.00527 0.27294 -0.01619 26 1PZ 0.00746 -0.45117 0.04751 0.00112 27 12 H 1S 0.04083 0.27109 0.33140 -0.05594 28 13 H 1S 0.04562 -0.42631 0.37426 -0.05670 29 14 C 1S -0.04507 -0.10759 -0.35921 -0.06477 30 1PX 0.00377 -0.16401 0.05228 -0.01037 31 1PY -0.03320 0.00525 -0.27294 -0.01619 32 1PZ 0.00746 0.45117 0.04748 -0.00112 33 15 H 1S 0.04562 0.42633 0.37423 0.05669 34 16 H 1S 0.04082 -0.27106 0.33142 0.05594 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03118 0.98519 3 1PY -0.03049 -0.00293 1.08813 4 1PZ 0.03544 -0.02438 0.04793 1.07115 5 2 H 1S 0.55216 -0.24677 0.30651 0.70772 0.85079 6 3 H 1S 0.55287 -0.07278 -0.80673 -0.10562 -0.00634 7 4 C 1S 0.29853 0.33400 0.25611 -0.27037 0.00167 8 1PX -0.36409 0.19643 -0.34413 0.51659 0.02993 9 1PY -0.23884 -0.30661 -0.06652 0.18077 0.00607 10 1PZ 0.25176 0.62765 0.12773 0.07684 0.00069 11 5 H 1S -0.01270 -0.01419 -0.00702 0.02011 0.07758 12 6 C 1S -0.00276 -0.00241 -0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00221 -0.01876 -0.01477 -0.03882 14 1PY 0.00748 0.02565 0.01552 -0.00069 0.01708 15 1PZ -0.01580 -0.02079 -0.00114 -0.01488 -0.03439 16 7 H 1S 0.03982 0.05911 0.02668 -0.02001 0.00759 17 8 C 1S -0.03375 0.04138 -0.02946 0.01850 0.00452 18 1PX 0.04138 -0.22931 0.07224 -0.12795 -0.00086 19 1PY 0.02946 -0.07225 0.02696 -0.04458 -0.01641 20 1PZ 0.01850 -0.12795 0.04458 -0.11508 0.00242 21 9 H 1S 0.00452 -0.00086 0.01641 0.00242 0.04883 22 10 H 1S 0.01343 -0.01322 0.00996 -0.00218 0.00060 23 11 C 1S 0.01373 -0.10900 0.04825 -0.06669 0.00531 24 1PX 0.13453 -0.39979 0.14907 -0.22198 0.02224 25 1PY -0.01943 0.08579 -0.01733 0.04991 0.00135 26 1PZ 0.04804 -0.17381 0.05797 -0.09426 0.01235 27 12 H 1S -0.00044 -0.02490 0.00040 -0.01253 0.00609 28 13 H 1S 0.00666 -0.01389 0.00271 -0.01080 0.00105 29 14 C 1S -0.00427 -0.00869 -0.00408 -0.01254 -0.00851 30 1PX -0.03245 0.00866 -0.00737 -0.01817 -0.05383 31 1PY -0.00092 -0.02250 0.01018 -0.01455 -0.00734 32 1PZ -0.01398 0.00303 -0.00281 -0.00979 -0.01924 33 15 H 1S 0.00882 -0.03341 0.01341 -0.01841 0.00253 34 16 H 1S 0.00897 -0.03440 0.01418 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01604 0.05278 1.00956 9 1PY 0.00252 -0.02899 -0.02693 0.99308 10 1PZ -0.00266 -0.03461 -0.00523 0.02304 1.05070 11 5 H 1S -0.01991 0.56720 0.42551 -0.38006 -0.56413 12 6 C 1S 0.04892 0.28490 0.01658 0.48757 0.03089 13 1PX 0.00308 0.01659 0.36980 0.01361 0.24244 14 1PY -0.06705 -0.48757 -0.01358 -0.64804 -0.01652 15 1PZ 0.00971 0.03089 0.24244 0.01652 0.31147 16 7 H 1S 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0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00766 0.05278 1.00956 14 1PY 0.01995 0.02899 0.02693 0.99308 15 1PZ -0.01000 -0.03461 -0.00523 -0.02304 1.05070 16 7 H 1S -0.01510 0.56720 0.42550 0.38007 -0.56413 17 8 C 1S 0.03982 0.29853 -0.36410 0.23883 0.25176 18 1PX 0.05911 0.33401 0.19641 0.30662 0.62765 19 1PY -0.02668 -0.25610 0.34413 -0.06650 -0.12772 20 1PZ -0.02001 -0.27037 0.51660 -0.18076 0.07684 21 9 H 1S 0.00759 0.00167 0.02993 -0.00607 0.00069 22 10 H 1S -0.01274 -0.01343 0.01604 -0.00252 -0.00266 23 11 C 1S 0.00421 -0.00625 0.03933 0.00579 0.02948 24 1PX 0.02530 -0.01330 0.21618 0.02321 0.17254 25 1PY -0.00142 0.00012 -0.02931 -0.00578 -0.02462 26 1PZ 0.00861 -0.00548 0.08628 0.01109 0.06740 27 12 H 1S 0.00015 0.00203 -0.00865 -0.00212 -0.00719 28 13 H 1S 0.00670 0.00161 -0.00247 0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02101 0.00429 0.02367 30 1PX 0.00329 -0.00221 -0.00769 0.00049 -0.01322 31 1PY 0.00007 -0.00068 0.02388 0.00599 0.02095 32 1PZ 0.00160 0.00571 0.00272 0.00784 0.00324 33 15 H 1S 0.00308 0.00072 0.02823 0.00429 0.02078 34 16 H 1S 0.00247 0.00801 0.03161 0.00795 0.03352 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03119 0.98519 19 1PY 0.00702 0.03049 0.00293 1.08813 20 1PZ 0.02011 0.03544 -0.02438 -0.04793 1.07115 21 9 H 1S 0.07758 0.55216 -0.24677 -0.30652 0.70772 22 10 H 1S -0.01991 0.55287 -0.07281 0.80673 -0.10562 23 11 C 1S 0.00346 -0.00427 -0.00869 0.00408 -0.01254 24 1PX 0.00330 -0.03245 0.00866 0.00737 -0.01817 25 1PY -0.00007 0.00092 0.02250 0.01018 0.01455 26 1PZ 0.00160 -0.01398 0.00303 0.00281 -0.00979 27 12 H 1S 0.00247 0.00897 -0.03439 -0.01418 -0.02080 28 13 H 1S 0.00308 0.00882 -0.03341 -0.01341 -0.01841 29 14 C 1S 0.00421 0.01373 -0.10900 -0.04826 -0.06669 30 1PX 0.02530 0.13453 -0.39979 -0.14908 -0.22198 31 1PY 0.00142 0.01943 -0.08580 -0.01734 -0.04991 32 1PZ 0.00861 0.04804 -0.17381 -0.05797 -0.09426 33 15 H 1S 0.00670 0.00666 -0.01389 -0.00271 -0.01080 34 16 H 1S 0.00015 -0.00044 -0.02490 -0.00040 -0.01253 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX -0.05383 -0.00544 -0.01111 1.02285 25 1PY 0.00734 0.01366 -0.05838 0.00965 1.02276 26 1PZ -0.01924 -0.00214 -0.00607 -0.03901 0.00815 27 12 H 1S 0.00585 -0.00197 0.55473 -0.38384 -0.39859 28 13 H 1S 0.00253 -0.00233 0.55445 0.14434 -0.39653 29 14 C 1S 0.00531 -0.00498 0.30558 0.07397 0.49432 30 1PX 0.02224 -0.00256 0.07398 0.66167 -0.05177 31 1PY -0.00135 0.00106 -0.49432 0.05180 -0.64642 32 1PZ 0.01235 -0.00025 0.03028 0.22471 -0.02009 33 15 H 1S 0.00105 0.00619 -0.00745 -0.01684 -0.01203 34 16 H 1S 0.00609 0.00681 -0.00971 -0.01902 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69512 -0.01059 0.85614 29 14 C 1S 0.03027 -0.00971 -0.00745 1.11901 30 1PX 0.22471 -0.01902 -0.01684 -0.01112 1.02285 31 1PY 0.02010 0.01500 0.01203 0.05838 -0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 -0.03901 33 15 H 1S 0.00265 0.07692 -0.02616 0.55445 0.14433 34 16 H 1S -0.01896 -0.02605 0.07692 0.55473 -0.38385 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00815 1.11572 33 15 H 1S 0.39653 -0.69512 0.85614 34 16 H 1S 0.39859 0.59518 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00956 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00956 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000978 APT charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470007256D+02 E-N=-2.461439882000D+02 KE=-2.102706696109D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325329 -0.354729 18 V 0.017321 -0.260070 19 V 0.030665 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224917 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706696109D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.000 60.150 -7.643 0.000 24.972 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 0.000000132 0.000000355 -0.000000333 2 1 -0.000000005 0.000000005 0.000000057 3 1 -0.000000067 -0.000000250 0.000000040 4 6 -0.000000315 0.000000354 0.000000213 5 1 0.000000036 -0.000000075 0.000000005 6 6 0.000000494 0.000000082 -0.000000411 7 1 -0.000000261 -0.000000295 0.000000333 8 6 -0.000000329 -0.000000300 0.000000229 9 1 0.000000194 0.000000158 -0.000000138 10 1 0.000000098 0.000000083 0.000000009 11 6 0.000000197 -0.000000502 0.000000142 12 1 -0.000000108 0.000000003 0.000000067 13 1 -0.000000011 0.000000007 -0.000000202 14 6 0.000000219 0.000000169 0.000000113 15 1 -0.000000066 0.000000108 -0.000000216 16 1 -0.000000210 0.000000097 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000502 RMS 0.000000215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000512 RMS 0.000000106 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 -0.59265 -0.59265 0.16021 -0.15735 -0.15619 D39 D20 D2 R8 R3 1 0.15619 0.13973 -0.13973 0.13639 0.13639 RFO step: Lambda0=4.458239333D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99626 0.00000 0.00000 0.00001 0.00001 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A18 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A19 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A20 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A21 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A27 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A28 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D2 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D3 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D4 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D5 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D6 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D7 -0.92853 0.00000 0.00000 0.00000 0.00000 -0.92854 D8 -2.92178 0.00000 0.00000 0.00000 0.00000 -2.92179 D9 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D10 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D11 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D12 -3.08785 0.00000 0.00000 -0.00001 -0.00001 -3.08785 D13 -3.05444 0.00000 0.00000 0.00000 0.00000 -3.05445 D14 1.23550 0.00000 0.00000 0.00000 0.00000 1.23549 D15 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D16 -2.96262 0.00000 0.00000 0.00000 0.00000 -2.96261 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D20 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D21 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D22 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D23 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D24 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D25 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D26 0.90883 0.00000 0.00000 0.00000 0.00000 0.90882 D27 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D28 3.05445 0.00000 0.00000 0.00000 0.00000 3.05445 D29 -1.21708 0.00000 0.00000 -0.00001 -0.00001 -1.21709 D30 2.92179 0.00000 0.00000 0.00000 0.00000 2.92179 D31 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D32 3.08786 0.00000 0.00000 0.00000 0.00000 3.08785 D33 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D34 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04971 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D37 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D38 1.78042 0.00000 0.00000 0.00000 0.00000 1.78043 D39 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.646536D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3973 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0635 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9244 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7131 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7132 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1409 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7653 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9587 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9244 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3974 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0634 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6109 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0737 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8875 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9015 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8875 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.074 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6109 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9015 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9635 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4751 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6984 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2597 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9343 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.627 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.2011 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4057 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7341 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.1441 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.0605 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9207 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0066 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7888 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0714 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7454 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7452 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.475 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2598 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6272 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9636 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6984 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9342 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0719 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7883 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.007 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7336 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.4063 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.2016 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9212 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.061 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1436 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0003 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4715 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.0112 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0107 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5175 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4719 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693498 2.151703 0.000000 2 1 0 -3.009023 2.521694 0.970560 3 1 0 -2.807167 1.081289 -0.108840 4 6 0 -1.812919 2.856416 -0.794805 5 1 0 -1.226740 2.339126 -1.553873 6 6 0 -1.812937 4.267523 -0.794803 7 1 0 -1.226769 4.784831 -1.553869 8 6 0 -2.693534 4.972213 0.000002 9 1 0 -3.009052 4.602211 0.970561 10 1 0 -2.807229 6.042625 -0.108834 11 6 0 -4.529614 2.871061 -0.763736 12 1 0 -5.057136 2.314972 0.001074 13 1 0 -4.365954 2.318786 -1.681239 14 6 0 -4.529628 4.252818 -0.763739 15 1 0 -4.365978 4.805091 -1.681245 16 1 0 -5.057164 4.808899 0.001067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145001 3.095582 2.483551 1.089669 0.000000 6 C 2.425653 2.755911 3.407510 1.411107 2.153724 7 H 3.391042 3.830269 4.278083 2.153726 2.445705 8 C 2.820510 2.654536 3.894104 2.425654 3.391041 9 H 2.654534 2.080517 3.688191 2.755912 3.830269 10 H 3.894105 3.688193 4.961336 3.407512 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369270 2.275391 2.568349 3.384011 4.134051 13 H 2.377307 2.985711 2.536465 2.755503 3.141863 14 C 2.892984 2.883890 3.668019 3.054736 3.898153 15 H 3.558685 3.753305 4.332326 3.331849 3.993998 16 H 3.556348 3.219644 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095582 1.085559 0.000000 10 H 2.147128 2.483551 1.081921 1.811248 0.000000 11 C 3.054735 3.898155 2.892979 2.883882 3.668014 12 H 3.869199 4.815575 3.556339 3.219630 4.355406 13 H 3.331852 3.994006 3.558684 3.753299 4.332327 14 C 2.716908 3.437473 2.114727 2.332814 2.568846 15 H 2.755499 3.141857 2.377307 2.985713 2.536467 16 H 3.384007 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818770 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379657 -1.410251 0.509720 2 1 0 0.064131 -1.040261 1.480280 3 1 0 0.265991 -2.480665 0.400880 4 6 0 1.260235 -0.705536 -0.285085 5 1 0 1.846415 -1.222825 -1.044153 6 6 0 1.260213 0.705571 -0.285083 7 1 0 1.846380 1.222880 -1.044149 8 6 0 0.379615 1.410259 0.509722 9 1 0 0.064098 1.040256 1.480281 10 1 0 0.265917 2.480671 0.400886 11 6 0 -1.456460 -0.690897 -0.254016 12 1 0 -1.983981 -1.246987 0.510794 13 1 0 -1.292799 -1.243172 -1.171519 14 6 0 -1.456478 0.690860 -0.254019 15 1 0 -1.292829 1.243133 -1.171525 16 1 0 -1.984015 1.246940 0.510787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991512 3.8661947 2.4556563 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RPM6|ZDO|C6H10|YW14115|17-Dec-2017| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafin e pop=full||Title Card Required||0,1|C,-2.69349843,2.15170275,0.|H,-3. 00902343,2.52169375,0.97056|H,-2.80716743,1.08128875,-0.10884|C,-1.812 91943,2.85641575,-0.794805|H,-1.22674043,2.33912575,-1.553873|C,-1.812 93743,4.26752275,-0.794803|H,-1.22676943,4.78483075,-1.553869|C,-2.693 53443,4.97221275,0.000002|H,-3.00905243,4.60221075,0.970561|H,-2.80722 943,6.04262475,-0.108834|C,-4.52961443,2.87106075,-0.763736|H,-5.05713 643,2.31497175,0.001074|H,-4.36595443,2.31878575,-1.681239|C,-4.529628 43,4.25281775,-0.763739|H,-4.36597843,4.80509075,-1.681245|H,-5.057164 43,4.80889875,0.001067||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=1.867e-009|RMSF=2.150e-007|Dipole=-0.209171,-0.0000007,0.05814| Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 22:46:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\ts popfull.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.69349843,2.15170275,0. H,0,-3.00902343,2.52169375,0.97056 H,0,-2.80716743,1.08128875,-0.10884 C,0,-1.81291943,2.85641575,-0.794805 H,0,-1.22674043,2.33912575,-1.553873 C,0,-1.81293743,4.26752275,-0.794803 H,0,-1.22676943,4.78483075,-1.553869 C,0,-2.69353443,4.97221275,0.000002 H,0,-3.00905243,4.60221075,0.970561 H,0,-2.80722943,6.04262475,-0.108834 C,0,-4.52961443,2.87106075,-0.763736 H,0,-5.05713643,2.31497175,0.001074 H,0,-4.36595443,2.31878575,-1.681239 C,0,-4.52962843,4.25281775,-0.763739 H,0,-4.36597843,4.80509075,-1.681245 H,0,-5.05716443,4.80889875,0.001067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3664 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3973 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0635 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9244 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.141 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7131 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3418 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3418 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7132 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1409 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7653 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9587 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9244 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3664 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3974 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0634 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6109 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0737 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8875 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2046 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8875 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.074 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6109 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.65 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9015 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2046 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9635 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4751 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6984 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2597 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9343 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.627 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.2011 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4057 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7341 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.1441 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.0605 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9207 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0066 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7888 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0714 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7454 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7452 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.475 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2598 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6272 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9636 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6984 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9342 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0719 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7883 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.007 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7336 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4063 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.2016 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9212 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.061 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1436 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.0003 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.4715 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.0112 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0107 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5175 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4719 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5172 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 -2.693498 2.151703 0.000000 2 1 0 -3.009023 2.521694 0.970560 3 1 0 -2.807167 1.081289 -0.108840 4 6 0 -1.812919 2.856416 -0.794805 5 1 0 -1.226740 2.339126 -1.553873 6 6 0 -1.812937 4.267523 -0.794803 7 1 0 -1.226769 4.784831 -1.553869 8 6 0 -2.693534 4.972213 0.000002 9 1 0 -3.009052 4.602211 0.970561 10 1 0 -2.807229 6.042625 -0.108834 11 6 0 -4.529614 2.871061 -0.763736 12 1 0 -5.057136 2.314972 0.001074 13 1 0 -4.365954 2.318786 -1.681239 14 6 0 -4.529628 4.252818 -0.763739 15 1 0 -4.365978 4.805091 -1.681245 16 1 0 -5.057164 4.808899 0.001067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145001 3.095582 2.483551 1.089669 0.000000 6 C 2.425653 2.755911 3.407510 1.411107 2.153724 7 H 3.391042 3.830269 4.278083 2.153726 2.445705 8 C 2.820510 2.654536 3.894104 2.425654 3.391041 9 H 2.654534 2.080517 3.688191 2.755912 3.830269 10 H 3.894105 3.688193 4.961336 3.407512 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369270 2.275391 2.568349 3.384011 4.134051 13 H 2.377307 2.985711 2.536465 2.755503 3.141863 14 C 2.892984 2.883890 3.668019 3.054736 3.898153 15 H 3.558685 3.753305 4.332326 3.331849 3.993998 16 H 3.556348 3.219644 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095582 1.085559 0.000000 10 H 2.147128 2.483551 1.081921 1.811248 0.000000 11 C 3.054735 3.898155 2.892979 2.883882 3.668014 12 H 3.869199 4.815575 3.556339 3.219630 4.355406 13 H 3.331852 3.994006 3.558684 3.753299 4.332327 14 C 2.716908 3.437473 2.114727 2.332814 2.568846 15 H 2.755499 3.141857 2.377307 2.985713 2.536467 16 H 3.384007 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818770 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379657 -1.410251 0.509720 2 1 0 0.064131 -1.040261 1.480280 3 1 0 0.265991 -2.480665 0.400880 4 6 0 1.260235 -0.705536 -0.285085 5 1 0 1.846415 -1.222825 -1.044153 6 6 0 1.260213 0.705571 -0.285083 7 1 0 1.846380 1.222880 -1.044149 8 6 0 0.379615 1.410259 0.509722 9 1 0 0.064098 1.040256 1.480281 10 1 0 0.265917 2.480671 0.400886 11 6 0 -1.456460 -0.690897 -0.254016 12 1 0 -1.983981 -1.246987 0.510794 13 1 0 -1.292799 -1.243172 -1.171519 14 6 0 -1.456478 0.690860 -0.254019 15 1 0 -1.292829 1.243133 -1.171525 16 1 0 -1.984015 1.246940 0.510787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991512 3.8661947 2.4556563 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470007256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex1\ts popfull.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179683 A.U. after 2 cycles NFock= 1 Conv=0.15D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 2 1PX 0.04147 -0.11783 -0.05603 -0.05848 -0.16478 3 1PY 0.09846 -0.03982 0.01112 -0.08495 -0.02308 4 1PZ -0.05785 0.03547 0.05757 0.12103 0.05068 5 2 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 6 3 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 7 4 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 8 1PX -0.08918 -0.01584 0.08311 -0.14988 -0.01603 9 1PY 0.06851 -0.06943 0.20466 -0.20395 0.12114 10 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 11 5 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 12 6 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 13 1PX -0.08918 -0.01585 -0.08311 -0.14989 0.01603 14 1PY -0.06851 0.06944 0.20465 0.20395 0.12114 15 1PZ 0.05900 -0.01162 0.06470 0.17738 0.00871 16 7 H 1S 0.13872 -0.12362 0.13519 -0.18306 0.11911 17 8 C 1S 0.34936 -0.08931 0.47058 0.36868 0.04134 18 1PX 0.04147 -0.11783 0.05603 -0.05848 0.16478 19 1PY -0.09846 0.03982 0.01113 0.08495 -0.02307 20 1PZ -0.05785 0.03547 -0.05757 0.12103 -0.05068 21 9 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 22 10 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 23 11 C 1S 0.27704 0.50618 -0.11936 -0.12801 0.40900 24 1PX 0.04593 -0.04485 -0.03282 0.05738 -0.03695 25 1PY 0.06286 0.14402 0.08516 -0.08314 -0.27844 26 1PZ 0.01256 -0.00510 -0.01093 0.06220 -0.00319 27 12 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 28 13 H 1S 0.11892 0.19663 -0.08208 -0.05941 0.27196 29 14 C 1S 0.27704 0.50618 0.11935 -0.12801 -0.40900 30 1PX 0.04593 -0.04485 0.03282 0.05738 0.03695 31 1PY -0.06285 -0.14402 0.08517 0.08315 -0.27844 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00319 33 15 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 34 16 H 1S 0.11321 0.21069 0.07932 -0.01904 -0.28971 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 -0.23980 -0.06010 -0.00922 -0.00422 0.02878 2 1PX 0.14989 -0.01549 -0.08310 -0.24091 -0.00974 3 1PY 0.11918 0.34623 -0.09873 -0.04817 -0.04905 4 1PZ -0.25303 0.15536 0.15882 0.30682 0.14786 5 2 H 1S -0.24393 0.14806 0.10463 0.23686 0.10529 6 3 H 1S -0.18742 -0.26313 0.05771 0.03526 0.03389 7 4 C 1S 0.28060 -0.00137 0.02506 -0.01989 -0.01978 8 1PX 0.07046 -0.13023 0.20765 0.18648 0.14027 9 1PY -0.16663 0.29723 0.03801 0.28611 -0.05529 10 1PZ -0.11741 0.23165 -0.13231 -0.16011 -0.07085 11 5 H 1S 0.25961 -0.24392 0.13830 0.04722 0.10223 12 6 C 1S -0.28060 -0.00137 0.02506 -0.01989 -0.01978 13 1PX -0.07045 -0.13022 0.20765 0.18649 0.14027 14 1PY -0.16663 -0.29723 -0.03800 -0.28610 0.05529 15 1PZ 0.11740 0.23165 -0.13231 -0.16011 -0.07084 16 7 H 1S -0.25961 -0.24392 0.13830 0.04722 0.10223 17 8 C 1S 0.23981 -0.06010 -0.00922 -0.00422 0.02878 18 1PX -0.14990 -0.01548 -0.08310 -0.24091 -0.00974 19 1PY 0.11917 -0.34623 0.09873 0.04816 0.04904 20 1PZ 0.25303 0.15536 0.15882 0.30682 0.14786 21 9 H 1S 0.24393 0.14806 0.10463 0.23686 0.10529 22 10 H 1S 0.18742 -0.26313 0.05771 0.03526 0.03389 23 11 C 1S 0.14379 -0.01035 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00560 -0.20021 0.10985 0.11571 25 1PY -0.09366 0.09572 -0.04465 -0.19080 0.56139 26 1PZ -0.04972 0.13627 0.42617 -0.22202 -0.02991 27 12 H 1S 0.07765 0.02117 0.28216 -0.07456 -0.25521 28 13 H 1S 0.12473 -0.11913 -0.24209 0.19874 -0.17007 29 14 C 1S -0.14379 -0.01034 -0.00305 -0.02074 0.02208 30 1PX 0.03183 0.00560 -0.20021 0.10984 0.11572 31 1PY -0.09366 -0.09572 0.04465 0.19080 -0.56139 32 1PZ 0.04972 0.13627 0.42617 -0.22202 -0.02990 33 15 H 1S -0.12474 -0.11913 -0.24209 0.19874 -0.17007 34 16 H 1S -0.07765 0.02117 0.28216 -0.07456 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 -0.00702 -0.05268 0.00573 0.01051 2 1PX 0.08748 0.31292 -0.11381 0.07425 0.10598 3 1PY 0.48469 0.04636 0.01141 -0.32991 -0.05690 4 1PZ 0.11762 0.22627 0.29472 -0.03734 -0.23675 5 2 H 1S 0.18668 0.09126 0.20047 -0.15849 -0.18451 6 3 H 1S -0.34735 -0.08495 -0.05381 0.26969 0.06257 7 4 C 1S 0.06367 0.02309 0.06558 0.04696 -0.02028 8 1PX -0.14278 0.28464 0.25118 0.04236 -0.14716 9 1PY 0.00405 -0.18483 -0.02541 0.38707 -0.00538 10 1PZ 0.20134 0.27618 -0.20669 0.19843 0.13756 11 5 H 1S -0.12695 0.05447 0.27262 -0.22248 -0.16190 12 6 C 1S -0.06367 0.02309 -0.06558 0.04696 0.02028 13 1PX 0.14278 0.28464 -0.25117 0.04237 0.14716 14 1PY 0.00406 0.18483 -0.02540 -0.38707 -0.00538 15 1PZ -0.20134 0.27617 0.20669 0.19843 -0.13756 16 7 H 1S 0.12695 0.05447 -0.27262 -0.22248 0.16190 17 8 C 1S -0.05074 -0.00702 0.05268 0.00574 -0.01051 18 1PX -0.08749 0.31291 0.11382 0.07424 -0.10598 19 1PY 0.48469 -0.04635 0.01140 0.32991 -0.05691 20 1PZ -0.11762 0.22628 -0.29472 -0.03735 0.23675 21 9 H 1S -0.18668 0.09127 -0.20047 -0.15849 0.18451 22 10 H 1S 0.34735 -0.08496 0.05380 0.26969 -0.06257 23 11 C 1S 0.02236 0.01004 -0.00109 0.00357 0.00034 24 1PX -0.00027 -0.30323 -0.11916 -0.16842 -0.15854 25 1PY -0.00352 -0.03417 0.00183 0.10864 -0.00097 26 1PZ 0.04546 -0.18956 0.26981 -0.04928 0.37578 27 12 H 1S 0.03496 0.02500 0.20544 -0.00884 0.28240 28 13 H 1S -0.02447 0.09170 -0.19978 -0.03132 -0.27943 29 14 C 1S -0.02236 0.01004 0.00109 0.00357 -0.00034 30 1PX 0.00027 -0.30324 0.11915 -0.16842 0.15854 31 1PY -0.00354 0.03417 0.00184 -0.10865 -0.00096 32 1PZ -0.04546 -0.18955 -0.26982 -0.04929 -0.37578 33 15 H 1S 0.02447 0.09169 0.19978 -0.03131 0.27944 34 16 H 1S -0.03497 0.02500 -0.20543 -0.00884 -0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05753 -0.04446 -0.08129 0.01821 -0.04925 2 1PX 0.46801 0.03517 0.47981 0.03024 0.34797 3 1PY -0.16006 -0.03823 -0.14469 0.00642 -0.09821 4 1PZ 0.26440 -0.04254 0.28364 0.02153 0.17991 5 2 H 1S -0.00663 -0.09705 0.01202 0.07275 0.01733 6 3 H 1S 0.04132 0.00872 0.00709 0.00185 -0.02129 7 4 C 1S -0.00048 0.00637 -0.00425 -0.01677 -0.05368 8 1PX 0.20663 0.34177 -0.22890 -0.34363 -0.30369 9 1PY -0.03528 -0.02183 0.04734 0.00928 0.00289 10 1PZ 0.25416 0.29660 -0.20903 -0.29250 -0.29853 11 5 H 1S -0.05374 -0.00665 -0.03355 0.01098 0.00101 12 6 C 1S 0.00049 0.00637 -0.00425 0.01677 0.05368 13 1PX -0.20655 0.34182 -0.22890 0.34363 0.30369 14 1PY -0.03528 0.02184 -0.04735 0.00929 0.00289 15 1PZ -0.25409 0.29666 -0.20904 0.29250 0.29853 16 7 H 1S 0.05373 -0.00666 -0.03355 -0.01098 -0.00101 17 8 C 1S 0.05752 -0.04448 -0.08129 -0.01821 0.04925 18 1PX -0.46799 0.03528 0.47981 -0.03023 -0.34797 19 1PY -0.16007 0.03827 0.14470 0.00642 -0.09822 20 1PZ -0.26441 -0.04248 0.28364 -0.02152 -0.17991 21 9 H 1S 0.00661 -0.09705 0.01202 -0.07275 -0.01733 22 10 H 1S -0.04132 0.00873 0.00709 -0.00185 0.02129 23 11 C 1S 0.02557 0.07512 0.04536 -0.07011 0.05848 24 1PX -0.21791 0.47734 0.21412 -0.48716 0.34847 25 1PY -0.02272 -0.09999 -0.04215 0.07028 -0.05631 26 1PZ -0.10894 0.18580 0.09086 -0.19701 0.14647 27 12 H 1S 0.05218 0.01008 0.04855 0.04306 0.00079 28 13 H 1S 0.07568 0.02349 0.04274 0.03128 -0.00195 29 14 C 1S -0.02555 0.07512 0.04536 0.07011 -0.05848 30 1PX 0.21801 0.47729 0.21410 0.48716 -0.34847 31 1PY -0.02269 0.10001 0.04215 0.07030 -0.05632 32 1PZ 0.10898 0.18578 0.09085 0.19701 -0.14647 33 15 H 1S -0.07567 0.02351 0.04274 -0.03128 0.00195 34 16 H 1S -0.05218 0.01009 0.04855 -0.04306 -0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03956 -0.14401 -0.02920 -0.01866 0.14538 2 1PX 0.13003 -0.22020 -0.00107 -0.00919 0.10937 3 1PY 0.22591 -0.08927 0.00193 -0.03997 0.40400 4 1PZ -0.02702 0.31190 -0.00552 -0.01830 0.07989 5 2 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28605 6 3 H 1S 0.24692 0.04557 0.02658 -0.02823 0.29822 7 4 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24200 8 1PX 0.05714 -0.29668 0.00662 -0.00117 0.07230 9 1PY 0.56923 -0.06226 -0.03702 -0.01723 0.15070 10 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06972 11 5 H 1S 0.11076 0.31075 -0.01451 -0.02076 0.16610 12 6 C 1S -0.14341 0.07214 0.00624 0.02409 -0.24198 13 1PX -0.05715 -0.29668 -0.00662 -0.00117 0.07228 14 1PY 0.56923 0.06226 -0.03702 0.01723 -0.15070 15 1PZ 0.04737 0.29519 -0.00634 0.00458 -0.06970 16 7 H 1S -0.11077 0.31075 0.01450 -0.02076 0.16610 17 8 C 1S -0.03955 -0.14401 0.02920 -0.01866 0.14536 18 1PX -0.13004 -0.22021 0.00107 -0.00920 0.10937 19 1PY 0.22591 0.08926 0.00194 0.03997 -0.40399 20 1PZ 0.02702 0.31191 0.00552 -0.01830 0.07992 21 9 H 1S 0.07519 -0.20589 -0.01954 0.03862 -0.28607 22 10 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 23 11 C 1S 0.01088 0.00309 0.20516 -0.02494 0.01620 24 1PX 0.00024 0.01142 0.06816 0.17217 0.00049 25 1PY 0.02359 -0.00186 0.62749 0.02128 -0.01620 26 1PZ 0.00049 -0.00453 0.02600 -0.39931 -0.04769 27 12 H 1S 0.00908 0.00537 0.16549 0.41241 0.02796 28 13 H 1S 0.00329 -0.00747 0.16664 -0.36573 -0.06333 29 14 C 1S -0.01088 0.00309 -0.20516 -0.02492 0.01620 30 1PX -0.00024 0.01142 -0.06816 0.17218 0.00049 31 1PY 0.02359 0.00186 0.62749 -0.02133 0.01620 32 1PZ -0.00049 -0.00453 -0.02604 -0.39931 -0.04769 33 15 H 1S -0.00329 -0.00747 -0.16668 -0.36572 -0.06333 34 16 H 1S -0.00908 0.00537 -0.16546 0.41243 0.02796 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21334 0.16685 0.39966 -0.00832 0.18661 2 1PX 0.23199 -0.01934 -0.04586 -0.01075 -0.05087 3 1PY 0.03872 0.11584 -0.14266 0.01539 -0.36975 4 1PZ -0.34142 0.15118 0.14481 -0.01119 -0.00778 5 2 H 1S 0.20146 -0.31414 -0.32121 -0.00304 -0.02469 6 3 H 1S -0.14853 0.00142 -0.38442 0.00016 -0.43425 7 4 C 1S -0.35222 -0.34028 -0.00627 -0.07377 0.15140 8 1PX 0.24864 -0.13162 0.05830 -0.04253 -0.07863 9 1PY 0.03118 -0.05531 0.03317 0.00473 0.28446 10 1PZ -0.17393 0.15565 -0.08053 0.07037 0.10164 11 5 H 1S 0.04822 0.39979 -0.05178 0.11422 0.11027 12 6 C 1S 0.35224 0.34028 -0.00626 0.07378 -0.15138 13 1PX -0.24865 0.13162 0.05831 0.04253 0.07863 14 1PY 0.03119 -0.05531 -0.03318 0.00474 0.28447 15 1PZ 0.17393 -0.15565 -0.08053 -0.07037 -0.10164 16 7 H 1S -0.04823 -0.39978 -0.05179 -0.11422 -0.11030 17 8 C 1S -0.21336 -0.16686 0.39967 0.00832 -0.18661 18 1PX -0.23200 0.01934 -0.04587 0.01075 0.05087 19 1PY 0.03874 0.11583 0.14267 0.01539 -0.36976 20 1PZ 0.34141 -0.15118 0.14481 0.01119 0.00780 21 9 H 1S -0.20144 0.31414 -0.32121 0.00304 0.02468 22 10 H 1S 0.14851 -0.00141 -0.38443 -0.00015 0.43425 23 11 C 1S 0.00714 0.08897 0.09920 -0.47079 0.02677 24 1PX -0.01919 -0.03850 -0.02250 0.13198 0.00498 25 1PY 0.00766 0.02378 -0.06791 -0.03109 0.04026 26 1PZ -0.00276 0.01452 -0.01957 -0.06231 -0.02915 27 12 H 1S -0.00311 -0.07165 -0.07822 0.40772 0.02326 28 13 H 1S -0.00440 -0.03595 -0.10352 0.25303 -0.01886 29 14 C 1S -0.00714 -0.08897 0.09920 0.47079 -0.02677 30 1PX 0.01919 0.03850 -0.02250 -0.13198 -0.00498 31 1PY 0.00766 0.02378 0.06791 -0.03109 0.04026 32 1PZ 0.00276 -0.01452 -0.01957 0.06231 0.02915 33 15 H 1S 0.00440 0.03595 -0.10352 -0.25303 0.01885 34 16 H 1S 0.00311 0.07165 -0.07822 -0.40772 -0.02326 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09241 0.00117 0.10171 -0.31167 2 1PX 0.12663 0.00464 -0.04620 0.02347 3 1PY -0.14323 0.02438 0.01127 -0.08963 4 1PZ -0.22873 0.01043 0.05691 -0.17360 5 2 H 1S 0.17201 -0.01597 -0.12835 0.38437 6 3 H 1S -0.19919 0.02437 -0.06166 0.10419 7 4 C 1S -0.29820 -0.01265 0.01757 -0.06276 8 1PX -0.06808 0.01031 0.03853 -0.19798 9 1PY 0.24346 -0.02371 -0.01496 0.05206 10 1PZ 0.12821 -0.01400 -0.02865 0.26129 11 5 H 1S 0.39639 -0.01093 -0.05132 0.28376 12 6 C 1S -0.29820 0.01265 0.01757 0.06275 13 1PX -0.06807 -0.01031 0.03853 0.19798 14 1PY -0.24344 -0.02371 0.01496 0.05207 15 1PZ 0.12821 0.01399 -0.02865 -0.26129 16 7 H 1S 0.39639 0.01093 -0.05133 -0.28375 17 8 C 1S 0.09239 -0.00117 0.10172 0.31167 18 1PX 0.12663 -0.00464 -0.04620 -0.02347 19 1PY 0.14322 0.02438 -0.01127 -0.08962 20 1PZ -0.22873 -0.01042 0.05692 0.17359 21 9 H 1S 0.17202 0.01596 -0.12836 -0.38437 22 10 H 1S -0.19916 -0.02438 -0.06166 -0.10419 23 11 C 1S -0.04507 0.10756 -0.35921 0.06478 24 1PX 0.00377 0.16401 0.05226 0.01037 25 1PY 0.03320 0.00527 0.27294 -0.01619 26 1PZ 0.00746 -0.45117 0.04751 0.00112 27 12 H 1S 0.04083 0.27109 0.33140 -0.05594 28 13 H 1S 0.04562 -0.42631 0.37426 -0.05670 29 14 C 1S -0.04507 -0.10759 -0.35921 -0.06477 30 1PX 0.00377 -0.16401 0.05228 -0.01037 31 1PY -0.03320 0.00525 -0.27294 -0.01619 32 1PZ 0.00746 0.45117 0.04748 -0.00112 33 15 H 1S 0.04562 0.42633 0.37423 0.05669 34 16 H 1S 0.04082 -0.27106 0.33142 0.05594 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03118 0.98519 3 1PY -0.03049 -0.00293 1.08813 4 1PZ 0.03544 -0.02438 0.04793 1.07115 5 2 H 1S 0.55216 -0.24677 0.30651 0.70772 0.85079 6 3 H 1S 0.55287 -0.07278 -0.80673 -0.10562 -0.00634 7 4 C 1S 0.29853 0.33400 0.25611 -0.27037 0.00167 8 1PX -0.36409 0.19643 -0.34413 0.51659 0.02993 9 1PY -0.23884 -0.30661 -0.06652 0.18077 0.00607 10 1PZ 0.25176 0.62765 0.12773 0.07684 0.00069 11 5 H 1S -0.01270 -0.01419 -0.00702 0.02011 0.07758 12 6 C 1S -0.00276 -0.00241 -0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00221 -0.01876 -0.01477 -0.03882 14 1PY 0.00748 0.02565 0.01552 -0.00069 0.01708 15 1PZ -0.01580 -0.02079 -0.00114 -0.01488 -0.03439 16 7 H 1S 0.03982 0.05911 0.02668 -0.02001 0.00759 17 8 C 1S -0.03375 0.04138 -0.02946 0.01850 0.00452 18 1PX 0.04138 -0.22931 0.07224 -0.12795 -0.00086 19 1PY 0.02946 -0.07225 0.02696 -0.04458 -0.01641 20 1PZ 0.01850 -0.12795 0.04458 -0.11508 0.00242 21 9 H 1S 0.00452 -0.00086 0.01641 0.00242 0.04883 22 10 H 1S 0.01343 -0.01322 0.00996 -0.00218 0.00060 23 11 C 1S 0.01373 -0.10900 0.04825 -0.06669 0.00531 24 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0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00766 0.05278 1.00956 14 1PY 0.01995 0.02899 0.02693 0.99308 15 1PZ -0.01000 -0.03461 -0.00523 -0.02304 1.05070 16 7 H 1S -0.01510 0.56720 0.42550 0.38007 -0.56413 17 8 C 1S 0.03982 0.29853 -0.36410 0.23883 0.25176 18 1PX 0.05911 0.33401 0.19641 0.30662 0.62765 19 1PY -0.02668 -0.25610 0.34413 -0.06650 -0.12772 20 1PZ -0.02001 -0.27037 0.51660 -0.18076 0.07684 21 9 H 1S 0.00759 0.00167 0.02993 -0.00607 0.00069 22 10 H 1S -0.01274 -0.01343 0.01604 -0.00252 -0.00266 23 11 C 1S 0.00421 -0.00625 0.03933 0.00579 0.02948 24 1PX 0.02530 -0.01330 0.21618 0.02321 0.17254 25 1PY -0.00142 0.00012 -0.02931 -0.00578 -0.02462 26 1PZ 0.00861 -0.00548 0.08628 0.01109 0.06740 27 12 H 1S 0.00015 0.00203 -0.00865 -0.00212 -0.00719 28 13 H 1S 0.00670 0.00161 -0.00247 0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02101 0.00429 0.02367 30 1PX 0.00329 -0.00221 -0.00769 0.00049 -0.01322 31 1PY 0.00007 -0.00068 0.02388 0.00599 0.02095 32 1PZ 0.00160 0.00571 0.00272 0.00784 0.00324 33 15 H 1S 0.00308 0.00072 0.02823 0.00429 0.02078 34 16 H 1S 0.00247 0.00801 0.03161 0.00795 0.03352 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03119 0.98519 19 1PY 0.00702 0.03049 0.00293 1.08813 20 1PZ 0.02011 0.03544 -0.02438 -0.04793 1.07115 21 9 H 1S 0.07758 0.55216 -0.24677 -0.30652 0.70772 22 10 H 1S -0.01991 0.55287 -0.07281 0.80673 -0.10562 23 11 C 1S 0.00346 -0.00427 -0.00869 0.00408 -0.01254 24 1PX 0.00330 -0.03245 0.00866 0.00737 -0.01817 25 1PY -0.00007 0.00092 0.02250 0.01018 0.01455 26 1PZ 0.00160 -0.01398 0.00303 0.00281 -0.00979 27 12 H 1S 0.00247 0.00897 -0.03439 -0.01418 -0.02080 28 13 H 1S 0.00308 0.00882 -0.03341 -0.01341 -0.01841 29 14 C 1S 0.00421 0.01373 -0.10900 -0.04826 -0.06669 30 1PX 0.02530 0.13453 -0.39979 -0.14908 -0.22198 31 1PY 0.00142 0.01943 -0.08580 -0.01734 -0.04991 32 1PZ 0.00861 0.04804 -0.17381 -0.05797 -0.09426 33 15 H 1S 0.00670 0.00666 -0.01389 -0.00271 -0.01080 34 16 H 1S 0.00015 -0.00044 -0.02490 -0.00040 -0.01253 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX -0.05383 -0.00544 -0.01111 1.02285 25 1PY 0.00734 0.01366 -0.05838 0.00965 1.02276 26 1PZ -0.01924 -0.00214 -0.00607 -0.03901 0.00815 27 12 H 1S 0.00585 -0.00197 0.55473 -0.38384 -0.39859 28 13 H 1S 0.00253 -0.00233 0.55445 0.14434 -0.39653 29 14 C 1S 0.00531 -0.00498 0.30558 0.07397 0.49432 30 1PX 0.02224 -0.00256 0.07398 0.66167 -0.05177 31 1PY -0.00135 0.00106 -0.49432 0.05180 -0.64642 32 1PZ 0.01235 -0.00025 0.03028 0.22471 -0.02009 33 15 H 1S 0.00105 0.00619 -0.00745 -0.01684 -0.01203 34 16 H 1S 0.00609 0.00681 -0.00971 -0.01902 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69512 -0.01059 0.85614 29 14 C 1S 0.03027 -0.00971 -0.00745 1.11901 30 1PX 0.22471 -0.01902 -0.01684 -0.01112 1.02285 31 1PY 0.02010 0.01500 0.01203 0.05838 -0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 -0.03901 33 15 H 1S 0.00265 0.07692 -0.02616 0.55445 0.14433 34 16 H 1S -0.01896 -0.02605 0.07692 0.55473 -0.38385 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00815 1.11572 33 15 H 1S 0.39653 -0.69512 0.85614 34 16 H 1S 0.39859 0.59518 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00956 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00956 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000978 APT charges: 1 1 C -0.219739 2 H 0.122228 3 H 0.154926 4 C -0.194369 5 H 0.154274 6 C -0.194371 7 H 0.154274 8 C -0.219738 9 H 0.122228 10 H 0.154927 11 C -0.303757 12 H 0.150696 13 H 0.135704 14 C -0.303756 15 H 0.135703 16 H 0.150697 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057415 4 C -0.040095 6 C -0.040097 8 C 0.057416 11 C -0.017357 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470007256D+02 E-N=-2.461439881986D+02 KE=-2.102706696131D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325329 -0.354729 18 V 0.017321 -0.260070 19 V 0.030665 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224917 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706696131D+01 Exact polarizability: 62.761 0.000 67.156 -6.715 0.000 33.559 Approx polarizability: 52.478 0.000 60.150 -7.643 0.000 24.972 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 --- -948.7131 -2.3631 -1.0741 -0.1758 -0.0063 2.7300 Low frequencies --- 4.0373 145.0632 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133678 4.9021531 3.6312889 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 -- -948.7131 145.0631 200.5291 Red. masses -- 6.8315 2.0454 4.7269 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3180 355.0711 406.8699 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4476 592.4202 662.0093 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9461 796.7860 863.1637 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 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 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9688 924.2078 927.0322 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9046 26.7729 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6956 973.5353 1035.6152 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4571 2.0765 0.7639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8447 1092.2929 1092.6735 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1485 111.4559 2.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 2 1 -0.15 -0.31 0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 3 1 0.39 0.05 -0.28 0.25 -0.04 0.15 -0.32 0.03 -0.09 4 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 6 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 9 1 0.15 -0.31 -0.10 0.33 0.05 0.11 0.32 0.14 0.15 10 1 -0.39 0.05 0.28 0.25 0.04 0.15 0.32 0.03 0.10 11 6 0.03 0.00 0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 13 1 -0.20 0.04 -0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.36 0.08 0.11 0.35 0.01 0.07 16 1 0.13 0.02 0.08 0.30 0.07 0.16 0.26 0.09 0.13 22 23 24 A A A Frequencies -- 1132.4204 1176.4481 1247.8517 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0816 1306.1349 1324.1640 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1900 0.3238 23.8839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2352 1388.7114 1443.9831 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6736 15.5371 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9072 1609.7322 2704.6737 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7608 4.6858 IR Inten -- 1.6009 0.1671 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7066 2711.7441 2735.7995 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4460 10.0117 86.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.53 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0765 2758.4349 2762.5917 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8816 90.7966 28.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7487 2771.6709 2774.1359 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0581 24.7695 140.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 10 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.17 -0.04 0.12 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24760 466.80039 734.93234 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.98 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 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 77.509 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 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129067D-45 -45.889184 -105.663751 Total V=0 0.357033D+14 13.552708 31.206263 Vib (Bot) 0.328821D-58 -58.483040 -134.662176 Vib (Bot) 1 0.139976D+01 0.146053 0.336300 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005873 Vib (Bot) 3 0.708849D+00 -0.149446 -0.344113 Vib (Bot) 4 0.517895D+00 -0.285759 -0.657984 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830450 Vib (Bot) 6 0.361616D+00 -0.441753 -1.017173 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909603D+01 0.958852 2.207838 Vib (V=0) 1 0.198638D+01 0.298062 0.686314 Vib (V=0) 2 0.161280D+01 0.207580 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198745 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048077 0.110702 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000132 0.000000355 -0.000000333 2 1 -0.000000005 0.000000005 0.000000057 3 1 -0.000000066 -0.000000250 0.000000040 4 6 -0.000000315 0.000000354 0.000000213 5 1 0.000000036 -0.000000075 0.000000005 6 6 0.000000494 0.000000082 -0.000000411 7 1 -0.000000261 -0.000000295 0.000000333 8 6 -0.000000329 -0.000000301 0.000000229 9 1 0.000000194 0.000000158 -0.000000138 10 1 0.000000099 0.000000083 0.000000009 11 6 0.000000197 -0.000000502 0.000000142 12 1 -0.000000108 0.000000003 0.000000067 13 1 -0.000000011 0.000000007 -0.000000202 14 6 0.000000219 0.000000169 0.000000113 15 1 -0.000000066 0.000000108 -0.000000216 16 1 -0.000000210 0.000000097 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000502 RMS 0.000000215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000512 RMS 0.000000106 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 -0.59265 -0.59265 0.16021 -0.15735 -0.15619 D39 D20 D2 R8 R3 1 0.15619 0.13973 -0.13973 0.13639 0.13639 Angle between quadratic step and forces= 77.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99626 0.00000 0.00000 0.00001 0.00001 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A18 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A19 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A20 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A21 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A27 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A28 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D2 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D3 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D4 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D5 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D6 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D7 -0.92853 0.00000 0.00000 0.00000 0.00000 -0.92854 D8 -2.92178 0.00000 0.00000 0.00000 0.00000 -2.92179 D9 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D10 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D11 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D12 -3.08785 0.00000 0.00000 -0.00001 -0.00001 -3.08785 D13 -3.05444 0.00000 0.00000 0.00000 0.00000 -3.05445 D14 1.23550 0.00000 0.00000 0.00000 0.00000 1.23549 D15 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D16 -2.96262 0.00000 0.00000 0.00000 0.00000 -2.96261 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D20 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D21 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D22 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D23 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D24 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D25 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D26 0.90883 0.00000 0.00000 0.00000 0.00000 0.90882 D27 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D28 3.05445 0.00000 0.00000 0.00000 0.00000 3.05445 D29 -1.21708 0.00000 0.00000 -0.00001 -0.00001 -1.21709 D30 2.92179 0.00000 0.00000 0.00000 0.00000 2.92179 D31 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D32 3.08786 0.00000 0.00000 0.00000 0.00000 3.08785 D33 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D34 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04971 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D37 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D38 1.78042 0.00000 0.00000 0.00000 0.00000 1.78043 D39 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.647897D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3973 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0635 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9244 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7131 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7132 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1409 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7653 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9587 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9244 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3974 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0634 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6109 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0737 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8875 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9015 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8875 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.074 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6109 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9015 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9635 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4751 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6984 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2597 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9343 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.627 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.2011 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4057 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7341 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.1441 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.0605 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9207 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0066 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7888 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0714 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7454 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7452 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.475 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2598 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6272 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9636 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6984 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9342 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0719 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7883 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.007 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7336 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.4063 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.2016 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9212 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.061 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1436 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0003 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4715 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.0112 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0107 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5175 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4719 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C6H10|YW14115|17-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-2.69349843,2.15170275,0.|H,-3.00902343,2.5216 9375,0.97056|H,-2.80716743,1.08128875,-0.10884|C,-1.81291943,2.8564157 5,-0.794805|H,-1.22674043,2.33912575,-1.553873|C,-1.81293743,4.2675227 5,-0.794803|H,-1.22676943,4.78483075,-1.553869|C,-2.69353443,4.9722127 5,0.000002|H,-3.00905243,4.60221075,0.970561|H,-2.80722943,6.04262475, -0.108834|C,-4.52961443,2.87106075,-0.763736|H,-5.05713643,2.31497175, 0.001074|H,-4.36595443,2.31878575,-1.681239|C,-4.52962843,4.25281775,- 0.763739|H,-4.36597843,4.80509075,-1.681245|H,-5.05716443,4.80889875,0 .001067||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.476e-0 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0.00000011,0.,-0.00000007,0.00000001,0.,0.00000020,-0.00000022,-0.0000 0017,-0.00000011,0.00000007,-0.00000011,0.00000022,0.00000021,-0.00000 010,-0.00000009|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 22:46:41 2017.