Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11900. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full ----------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2719 1.5861 0. C -1.17738 0.34564 0.00541 C -2.56624 0.437 -0.64809 C -3.29527 1.95288 -0.12302 C -2.27255 3.07814 -0.16364 C -0.87727 2.85974 0.48915 H 0.6336 1.37332 0.60977 H -0.62526 -0.48513 -0.48 H -2.63111 -0.35235 -1.42485 H -3.92612 2.0513 -1.03372 H -2.71408 4.07333 -0.22716 H -0.20154 3.71551 0.4692 H -3.99581 2.07439 0.73224 H -3.34211 0.18961 0.10521 H -1.31553 0.02541 1.0585 H 0.10421 1.75267 -1.03334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 estimate D2E/DX2 ! ! R2 R(1,6) 1.4926 estimate D2E/DX2 ! ! R3 R(1,7) 1.1122 estimate D2E/DX2 ! ! R4 R(1,16) 1.1122 estimate D2E/DX2 ! ! R5 R(2,3) 1.5376 estimate D2E/DX2 ! ! R6 R(2,8) 1.1093 estimate D2E/DX2 ! ! R7 R(2,15) 1.1093 estimate D2E/DX2 ! ! R8 R(3,4) 1.7621 estimate D2E/DX2 ! ! R9 R(3,9) 1.1093 estimate D2E/DX2 ! ! R10 R(3,14) 1.1093 estimate D2E/DX2 ! ! R11 R(4,5) 1.5211 estimate D2E/DX2 ! ! R12 R(4,10) 1.1122 estimate D2E/DX2 ! ! R13 R(4,13) 1.1122 estimate D2E/DX2 ! ! R14 R(5,6) 1.5558 estimate D2E/DX2 ! ! R15 R(5,11) 1.0906 estimate D2E/DX2 ! ! R16 R(6,12) 1.0906 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.6749 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.8777 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8816 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.287 estimate D2E/DX2 ! ! A5 A(6,1,16) 108.2907 estimate D2E/DX2 ! ! A6 A(7,1,16) 105.2308 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8846 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.0529 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.0544 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.9432 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.9464 estimate D2E/DX2 ! ! A12 A(8,2,15) 105.1401 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.3475 estimate D2E/DX2 ! ! A14 A(2,3,9) 107.9466 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.2608 estimate D2E/DX2 ! ! A16 A(4,3,9) 142.8031 estimate D2E/DX2 ! ! A17 A(4,3,14) 72.5514 estimate D2E/DX2 ! ! A18 A(9,3,14) 106.0147 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.503 estimate D2E/DX2 ! ! A20 A(3,4,10) 93.8304 estimate D2E/DX2 ! ! A21 A(3,4,13) 125.7123 estimate D2E/DX2 ! ! A22 A(5,4,10) 107.0994 estimate D2E/DX2 ! ! A23 A(5,4,13) 111.297 estimate D2E/DX2 ! ! A24 A(10,4,13) 105.2315 estimate D2E/DX2 ! ! A25 A(4,5,6) 119.2033 estimate D2E/DX2 ! ! A26 A(4,5,11) 113.8533 estimate D2E/DX2 ! ! A27 A(6,5,11) 121.038 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.243 estimate D2E/DX2 ! ! A29 A(1,6,12) 114.348 estimate D2E/DX2 ! ! A30 A(5,6,12) 115.966 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.79 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 174.1487 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -72.5743 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 173.6715 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -62.9698 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 50.3072 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -72.0996 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 51.259 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 164.536 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -47.239 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9874 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -170.426 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 56.8005 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 75.9561 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -56.8175 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -44.7176 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 123.346 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -121.7963 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -168.1304 estimate D2E/DX2 ! ! D20 D(8,2,3,9) -0.0667 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 114.7909 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 78.7 estimate D2E/DX2 ! ! D23 D(15,2,3,9) -113.2364 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 1.6212 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 42.7595 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 152.6153 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -95.5198 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -118.2468 estimate D2E/DX2 ! ! D29 D(9,3,4,10) -8.3909 estimate D2E/DX2 ! ! D30 D(9,3,4,13) 103.474 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 148.0714 estimate D2E/DX2 ! ! D32 D(14,3,4,10) -102.0727 estimate D2E/DX2 ! ! D33 D(14,3,4,13) 9.7921 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -48.8826 estimate D2E/DX2 ! ! D35 D(3,4,5,11) 157.8641 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -149.8152 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 56.9315 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 95.6694 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -57.5839 estimate D2E/DX2 ! ! D40 D(4,5,6,1) 50.7108 estimate D2E/DX2 ! ! D41 D(4,5,6,12) -177.3492 estimate D2E/DX2 ! ! D42 D(11,5,6,1) -157.9997 estimate D2E/DX2 ! ! D43 D(11,5,6,12) -26.0597 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271903 1.586103 0.000000 2 6 0 -1.177382 0.345642 0.005409 3 6 0 -2.566240 0.437005 -0.648095 4 6 0 -3.295271 1.952877 -0.123025 5 6 0 -2.272547 3.078140 -0.163644 6 6 0 -0.877275 2.859737 0.489152 7 1 0 0.633598 1.373320 0.609767 8 1 0 -0.625257 -0.485130 -0.480004 9 1 0 -2.631115 -0.352346 -1.424853 10 1 0 -3.926121 2.051296 -1.033718 11 1 0 -2.714077 4.073325 -0.227158 12 1 0 -0.201537 3.715513 0.469200 13 1 0 -3.995814 2.074389 0.732239 14 1 0 -3.342108 0.189606 0.105208 15 1 0 -1.315527 0.025411 1.058504 16 1 0 0.104207 1.752672 -1.033345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535794 0.000000 3 C 2.646589 1.537641 0.000000 4 C 3.048018 2.661795 1.762116 0.000000 5 C 2.501106 2.948645 2.701211 1.521128 0.000000 6 C 1.492611 2.577740 3.164738 2.654028 1.555836 7 H 1.112216 2.168183 3.563406 4.038426 3.456914 8 H 2.155288 1.109347 2.155458 3.633220 3.938342 9 H 3.369521 2.155499 1.109341 2.729453 3.672527 10 H 3.826001 3.397736 2.145674 1.112214 2.132075 11 H 3.493149 4.038705 3.663587 2.201121 1.090586 12 H 2.181625 3.538842 4.193898 3.609544 2.257392 13 H 3.826501 3.385322 2.574884 1.112205 2.186269 14 H 3.374526 2.172635 1.109343 1.778597 3.091904 15 H 2.155305 1.109343 2.155498 3.005083 3.424717 16 H 1.112207 2.168228 3.001780 3.524942 2.856957 6 7 8 9 10 6 C 0.000000 7 H 2.122904 0.000000 8 H 3.491549 2.495226 0.000000 9 H 4.129994 4.216154 2.221224 0.000000 10 H 3.502596 4.894051 4.199495 2.758174 0.000000 11 H 2.315111 4.381484 5.020619 4.585621 2.491624 12 H 1.090584 2.490597 4.327346 5.102721 4.347518 13 H 3.225081 4.683797 4.402422 3.522001 1.767482 14 H 3.654095 4.178755 2.859898 1.772091 2.259228 15 H 2.923975 2.411911 1.761854 2.835583 3.911113 16 H 2.122945 1.767478 2.417863 3.473667 4.041376 11 12 13 14 15 11 H 0.000000 12 H 2.631692 0.000000 13 H 2.561062 4.142345 0.000000 14 H 3.948185 4.735789 2.091149 0.000000 15 H 4.471518 3.899372 3.389498 2.245609 0.000000 16 H 3.738728 2.490755 4.475595 3.951779 3.061847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370859 -0.560536 -0.143311 2 6 0 0.137148 -1.411723 0.191502 3 6 0 -1.250793 -0.909882 -0.239910 4 6 0 -1.337708 0.803904 0.160635 5 6 0 -0.039159 1.504156 -0.209837 6 6 0 1.314039 0.881184 0.238926 7 1 0 2.263506 -1.014857 0.340215 8 1 0 0.286718 -2.420522 -0.245078 9 1 0 -1.717753 -1.695050 -0.869272 10 1 0 -2.072421 1.030845 -0.642929 11 1 0 -0.143289 2.580523 -0.351144 12 1 0 2.209230 1.449541 -0.015977 13 1 0 -1.777367 1.232369 1.088060 14 1 0 -1.898312 -0.809929 0.655282 15 1 0 0.117019 -1.571122 1.289149 16 1 0 1.566356 -0.624416 -1.236336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757492 4.2087926 2.3271047 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4161378832 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) = 0.153995989469 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0074 ********************************************************************** 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 -- -1.03396 -0.93822 -0.91105 -0.76555 -0.75169 Alpha occ. eigenvalues -- -0.63277 -0.58957 -0.55300 -0.51974 -0.50757 Alpha occ. eigenvalues -- -0.48424 -0.47085 -0.45546 -0.41506 -0.40649 Alpha occ. eigenvalues -- -0.34898 -0.31337 Alpha virt. eigenvalues -- 0.01775 0.08572 0.16117 0.16915 0.17019 Alpha virt. eigenvalues -- 0.17423 0.19118 0.20636 0.20854 0.21924 Alpha virt. eigenvalues -- 0.22185 0.23060 0.23435 0.23620 0.23950 Alpha virt. eigenvalues -- 0.24315 0.24634 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03396 -0.93822 -0.91105 -0.76555 -0.75169 1 1 C 1S 0.42962 -0.41998 0.12334 -0.25784 -0.20322 2 1PX -0.08038 -0.03462 0.08215 -0.03284 -0.18628 3 1PY 0.00563 -0.00602 0.19110 0.22363 -0.15861 4 1PZ 0.02205 -0.00849 -0.00909 0.01247 0.04089 5 2 C 1S 0.44905 -0.12881 -0.37224 -0.05095 0.35735 6 1PX 0.00737 -0.17760 0.11330 -0.25987 0.04113 7 1PY 0.06927 -0.00778 0.06816 -0.00407 -0.13397 8 1PZ -0.02132 0.01101 0.00176 -0.00999 0.04994 9 3 C 1S 0.34585 0.27160 -0.33439 0.33374 -0.24047 10 1PX 0.08175 -0.08159 -0.05090 -0.03562 0.21295 11 1PY 0.00688 0.09027 0.12552 -0.14687 -0.09921 12 1PZ 0.06115 0.04791 -0.04612 0.00649 -0.01666 13 4 C 1S 0.28822 0.50789 0.18571 -0.31639 -0.12870 14 1PX 0.04837 -0.01940 0.09093 0.08999 0.20351 15 1PY -0.03788 0.01975 0.15123 -0.14742 0.18081 16 1PZ -0.01775 -0.02503 -0.01878 -0.00894 -0.01568 17 5 C 1S 0.24360 0.22442 0.43567 0.13939 0.40613 18 1PX -0.00506 -0.18577 0.04128 0.28593 -0.00785 19 1PY -0.08082 -0.00224 -0.01244 0.01398 0.12886 20 1PZ 0.03018 0.02676 0.04068 0.00801 0.01143 21 6 C 1S 0.28488 -0.20306 0.41054 0.39013 -0.10534 22 1PX -0.04951 -0.08507 -0.05043 -0.01036 -0.19240 23 1PY -0.09520 0.12681 0.02955 0.17640 0.16958 24 1PZ -0.04933 0.03652 -0.06998 -0.05036 0.01677 25 7 H 1S 0.16928 -0.20374 0.04640 -0.18069 -0.12886 26 8 H 1S 0.18233 -0.06969 -0.19458 -0.03746 0.22520 27 9 H 1S 0.12936 0.10058 -0.17430 0.21847 -0.12066 28 10 H 1S 0.12121 0.25164 0.07655 -0.18966 -0.11234 29 11 H 1S 0.07959 0.11308 0.19911 0.06146 0.27169 30 12 H 1S 0.09992 -0.10163 0.19150 0.24394 -0.09179 31 13 H 1S 0.11366 0.23316 0.08733 -0.20004 -0.07765 32 14 H 1S 0.17434 0.19452 -0.15146 0.14679 -0.21410 33 15 H 1S 0.19289 -0.04847 -0.17304 -0.02500 0.19842 34 16 H 1S 0.17936 -0.18662 0.06207 -0.13084 -0.12751 6 7 8 9 10 O O O O O Eigenvalues -- -0.63277 -0.58957 -0.55300 -0.51974 -0.50757 1 1 C 1S -0.19258 0.05372 0.08026 0.03528 0.01638 2 1PX -0.09889 -0.29199 0.21230 -0.01820 0.11837 3 1PY 0.13283 0.13086 -0.09766 -0.05534 0.17998 4 1PZ 0.24166 0.02827 0.31958 -0.24801 0.34559 5 2 C 1S 0.18328 -0.01611 -0.08581 -0.03461 -0.05200 6 1PX -0.00462 -0.01974 0.05503 -0.03149 -0.08090 7 1PY -0.05740 0.35951 0.10504 -0.00350 -0.06914 8 1PZ 0.27028 0.01849 0.40577 -0.11350 0.00742 9 3 C 1S -0.21840 0.03726 0.04145 -0.02471 0.03594 10 1PX 0.09406 0.15659 -0.23136 -0.01590 -0.00730 11 1PY 0.12389 0.20008 0.06309 -0.11031 -0.33905 12 1PZ 0.19083 0.10128 0.27286 0.17594 -0.28398 13 4 C 1S 0.15951 -0.01471 -0.12471 -0.00254 0.02691 14 1PX -0.14518 0.28125 0.05261 0.00565 0.20851 15 1PY -0.01821 -0.18062 -0.10041 0.04272 0.29747 16 1PZ 0.16297 -0.04160 0.09305 0.65009 0.16499 17 5 C 1S -0.24995 0.05521 0.12457 0.00152 0.00033 18 1PX 0.08692 0.01966 -0.00695 0.15891 -0.21643 19 1PY -0.16579 -0.33093 0.24863 0.04914 -0.15630 20 1PZ 0.10340 0.05941 -0.01032 0.17456 0.16093 21 6 C 1S 0.28933 -0.05190 -0.10154 -0.03769 0.06307 22 1PX 0.12430 -0.35324 -0.02445 -0.14899 -0.03624 23 1PY 0.04766 -0.21942 -0.06509 0.08764 -0.28103 24 1PZ 0.06926 -0.00679 0.09642 -0.01266 0.14982 25 7 H 1S -0.10796 -0.16157 0.28502 -0.05604 0.13383 26 8 H 1S 0.04629 -0.23892 -0.22141 0.01462 0.01429 27 9 H 1S -0.25923 -0.15296 -0.05785 -0.03393 0.30902 28 10 H 1S 0.05442 -0.14184 -0.14745 -0.34252 -0.12841 29 11 H 1S -0.24938 -0.19871 0.24455 0.00984 -0.11889 30 12 H 1S 0.22177 -0.30335 -0.10724 -0.07588 -0.12154 31 13 H 1S 0.19828 -0.14621 -0.04705 0.41268 0.13164 32 14 H 1S -0.01024 0.00781 0.27086 0.13158 -0.17054 33 15 H 1S 0.26479 -0.02912 0.23054 -0.09420 -0.01374 34 16 H 1S -0.25712 -0.03437 -0.15068 0.19115 -0.23122 11 12 13 14 15 O O O O O Eigenvalues -- -0.48424 -0.47085 -0.45546 -0.41506 -0.40649 1 1 C 1S 0.01821 0.08455 0.00383 0.00106 -0.02095 2 1PX -0.22138 -0.34672 0.06456 -0.16591 0.33492 3 1PY -0.20536 0.18494 0.39554 -0.18857 -0.16310 4 1PZ 0.19491 0.09992 -0.26522 -0.25273 -0.00765 5 2 C 1S -0.03462 0.07514 -0.03883 0.00136 -0.00444 6 1PX 0.45540 -0.01572 -0.08369 0.15587 -0.34474 7 1PY -0.07508 0.36771 -0.32391 0.26313 0.12612 8 1PZ -0.06326 -0.02894 0.30924 0.39961 0.12797 9 3 C 1S -0.02415 0.01756 -0.11849 0.00392 0.03494 10 1PX -0.38923 0.14042 -0.22828 -0.16548 0.33485 11 1PY 0.02729 -0.13502 -0.14145 -0.14413 -0.09116 12 1PZ -0.20773 -0.08746 0.08375 -0.20903 -0.11384 13 4 C 1S -0.01661 -0.08160 -0.05022 0.01258 0.00510 14 1PX -0.23373 -0.38818 -0.15519 0.13499 -0.25839 15 1PY -0.07839 0.12371 0.11599 0.16995 0.03322 16 1PZ -0.01226 0.06732 -0.09199 0.00547 -0.05164 17 5 C 1S 0.02520 -0.09854 0.03922 -0.01633 0.02504 18 1PX 0.34847 0.06685 0.08838 -0.12521 0.35569 19 1PY -0.08973 0.40175 -0.05275 -0.12664 -0.09290 20 1PZ 0.07787 -0.11962 -0.10622 0.03856 0.04698 21 6 C 1S 0.08661 0.01002 -0.00895 -0.04745 -0.01946 22 1PX -0.34416 0.05270 -0.21614 0.13525 -0.29933 23 1PY 0.11946 -0.21971 -0.28810 0.25063 0.21238 24 1PZ 0.05445 0.00224 -0.18065 -0.05270 -0.01816 25 7 H 1S 0.00371 -0.19793 -0.17985 -0.13588 0.27464 26 8 H 1S 0.10320 -0.21470 0.10688 -0.31483 -0.18524 27 9 H 1S 0.19379 0.06033 0.03562 0.23922 0.00336 28 10 H 1S 0.11403 0.13852 0.12681 -0.03633 0.18514 29 11 H 1S -0.08456 0.27019 -0.01246 -0.11962 -0.09789 30 12 H 1S -0.12851 -0.05313 -0.24760 0.19377 -0.12846 31 13 H 1S 0.03196 0.14825 -0.01616 0.01561 0.06189 32 14 H 1S 0.04896 -0.09551 0.08165 -0.07547 -0.21383 33 15 H 1S -0.06359 -0.02279 0.25391 0.29882 0.09403 34 16 H 1S -0.15290 -0.08266 0.19607 0.19451 0.05012 16 17 18 19 20 O O V V V Eigenvalues -- -0.34898 -0.31337 0.01775 0.08572 0.16117 1 1 C 1S 0.03711 0.00868 0.03590 -0.03908 -0.13783 2 1PX -0.08501 0.00783 0.00523 0.06024 0.38358 3 1PY -0.13375 0.05312 0.08994 0.04235 0.12420 4 1PZ 0.03022 -0.17628 0.05660 -0.01730 -0.08395 5 2 C 1S 0.01217 -0.01603 0.02423 0.03352 0.04394 6 1PX -0.03650 -0.04031 0.02590 -0.00842 0.53699 7 1PY 0.12936 -0.05042 0.02000 0.03947 0.12546 8 1PZ -0.15868 0.05120 -0.01154 -0.02985 -0.01906 9 3 C 1S -0.09286 0.02298 0.02876 0.27791 0.09182 10 1PX -0.07184 0.00118 -0.00828 -0.04340 0.29627 11 1PY -0.41348 0.10242 0.05167 0.54017 -0.07399 12 1PZ 0.49633 -0.05480 -0.00864 -0.21616 0.08117 13 4 C 1S -0.11618 -0.00371 0.01044 -0.27725 0.05534 14 1PX -0.05975 -0.00813 0.03812 -0.05483 0.22934 15 1PY 0.44837 -0.06250 0.05972 0.61466 0.09330 16 1PZ -0.20794 -0.11192 -0.03918 -0.04923 -0.02440 17 5 C 1S 0.01055 -0.12205 -0.09252 -0.00221 0.03183 18 1PX -0.06303 -0.08225 0.01680 -0.00865 0.39093 19 1PY -0.12715 0.24031 0.17155 0.01246 0.03120 20 1PZ 0.10518 0.58692 0.67012 -0.06228 0.01504 21 6 C 1S 0.05254 0.16041 -0.15925 0.03573 -0.05957 22 1PX -0.05137 -0.08650 0.00250 -0.04103 0.25936 23 1PY 0.09480 0.00137 0.01254 0.03114 -0.10390 24 1PZ 0.10182 0.62251 -0.65330 0.01752 0.08228 25 7 H 1S 0.02315 -0.09150 0.03933 0.01992 -0.18233 26 8 H 1S -0.05686 0.01352 0.01329 0.05824 -0.00577 27 9 H 1S -0.09405 -0.01411 -0.01248 -0.18028 0.08121 28 10 H 1S 0.18222 0.07543 0.06800 -0.10547 0.12601 29 11 H 1S -0.13509 0.08511 0.01264 -0.09660 -0.03103 30 12 H 1S 0.02754 -0.08195 0.05926 -0.02750 -0.14229 31 13 H 1S -0.09920 -0.12907 -0.10645 0.12561 0.02728 32 14 H 1S 0.28327 -0.03376 0.00673 0.16460 0.09527 33 15 H 1S -0.15993 0.05426 -0.00824 0.05157 0.01900 34 16 H 1S -0.01458 0.18606 -0.11839 -0.00033 -0.03477 21 22 23 24 25 V V V V V Eigenvalues -- 0.16915 0.17019 0.17423 0.19118 0.20636 1 1 C 1S 0.04961 0.13530 -0.00501 -0.22933 0.05726 2 1PX 0.06888 -0.29420 0.00264 0.19672 -0.14163 3 1PY 0.48717 -0.22283 -0.08376 -0.29678 0.11425 4 1PZ 0.04499 0.11883 0.00318 -0.32270 -0.04445 5 2 C 1S 0.07880 -0.20565 -0.20679 0.15453 -0.05952 6 1PX 0.09622 -0.14991 0.37566 -0.00481 0.00630 7 1PY 0.20735 -0.30621 -0.27068 0.13695 -0.19457 8 1PZ -0.04218 0.18364 0.17248 -0.22036 -0.21414 9 3 C 1S -0.07962 0.11104 0.21667 -0.09352 -0.02323 10 1PX -0.06434 0.08771 0.48799 -0.16874 0.10272 11 1PY -0.01614 0.02523 -0.09279 0.00627 -0.12907 12 1PZ 0.06539 0.08611 0.04539 -0.01042 -0.33987 13 4 C 1S 0.14643 0.18125 -0.06764 0.11223 0.03348 14 1PX 0.18274 0.45196 -0.20614 0.13137 0.10934 15 1PY 0.02414 0.19418 -0.03416 0.03454 0.01711 16 1PZ -0.04090 -0.09949 -0.02693 0.00447 0.38388 17 5 C 1S -0.28595 -0.31164 -0.10359 -0.30750 0.00173 18 1PX -0.12433 0.33885 -0.40218 -0.09675 0.01952 19 1PY 0.23237 0.24187 0.00891 0.07548 0.01420 20 1PZ -0.19807 -0.12314 -0.03615 -0.09230 -0.06408 21 6 C 1S 0.00166 0.06774 0.20135 0.41686 -0.06162 22 1PX -0.26805 -0.02956 -0.29397 -0.19068 0.00752 23 1PY 0.54268 -0.03788 0.05796 -0.24766 0.08892 24 1PZ -0.00029 -0.03100 -0.12763 -0.15216 0.05219 25 7 H 1S 0.14407 -0.02022 -0.04677 0.06447 0.14019 26 8 H 1S 0.13897 -0.03403 -0.09298 -0.11448 -0.23102 27 9 H 1S 0.09194 0.01591 0.00414 0.00888 -0.26139 28 10 H 1S -0.03789 0.07137 -0.11432 -0.01315 0.32071 29 11 H 1S -0.03910 0.03222 0.04790 0.18047 -0.02288 30 12 H 1S -0.10588 -0.02397 0.03347 -0.10196 0.00727 31 13 H 1S -0.01621 0.06207 0.00986 -0.05531 -0.33439 32 14 H 1S -0.03205 -0.06900 0.10265 -0.01358 0.35550 33 15 H 1S -0.00041 -0.09914 -0.05361 0.15689 0.25156 34 16 H 1S 0.01701 0.07674 0.00382 -0.23613 -0.07008 26 27 28 29 30 V V V V V Eigenvalues -- 0.20854 0.21924 0.22185 0.23060 0.23435 1 1 C 1S 0.06403 0.00040 -0.12563 -0.08583 -0.04516 2 1PX -0.08488 -0.29622 0.00648 -0.07488 -0.08805 3 1PY 0.11289 0.14153 0.01611 0.06541 -0.08858 4 1PZ -0.10204 -0.47165 0.03353 0.06421 -0.16555 5 2 C 1S 0.00932 -0.13597 -0.05397 -0.06297 -0.01866 6 1PX 0.02754 0.06603 0.00307 -0.00747 -0.06756 7 1PY -0.15893 -0.02719 0.19880 0.05627 0.20996 8 1PZ -0.21799 0.09197 0.15573 -0.00399 0.36911 9 3 C 1S -0.00175 0.01588 -0.02547 -0.12653 -0.06035 10 1PX -0.02498 0.13190 0.01392 0.11011 0.05027 11 1PY -0.20230 0.14523 -0.06627 -0.01314 -0.19500 12 1PZ -0.14388 0.21671 -0.13793 -0.10643 -0.30847 13 4 C 1S -0.06833 -0.07776 -0.33927 0.33486 0.11393 14 1PX 0.07191 -0.02567 0.24861 -0.19057 -0.02887 15 1PY -0.16959 0.04933 -0.13020 0.17636 -0.06167 16 1PZ -0.49151 0.04438 0.01861 -0.12663 -0.06199 17 5 C 1S 0.00204 0.06053 -0.20154 -0.21333 0.09838 18 1PX 0.06470 0.05875 -0.04859 0.20009 -0.00857 19 1PY 0.01400 -0.07017 -0.26266 -0.33094 0.17597 20 1PZ 0.06967 0.01945 0.02899 0.05183 -0.00324 21 6 C 1S -0.06059 -0.10008 -0.07694 -0.11794 0.19803 22 1PX 0.06599 0.05943 -0.15720 0.03796 0.18308 23 1PY 0.06602 -0.05397 -0.06732 -0.01773 0.00370 24 1PZ 0.02553 0.10934 0.00726 0.04493 -0.06009 25 7 H 1S 0.11780 0.48000 0.06795 0.09760 0.12639 26 8 H 1S -0.24838 0.09635 0.26645 0.07807 0.32407 27 9 H 1S -0.22704 0.25765 -0.11086 0.05534 -0.22721 28 10 H 1S -0.23062 0.06380 0.38554 -0.41756 -0.11272 29 11 H 1S -0.00268 0.01861 0.36986 0.45304 -0.20624 30 12 H 1S -0.03234 0.07940 0.20607 0.06627 -0.28043 31 13 H 1S 0.51480 0.00235 0.30148 -0.22842 -0.03173 32 14 H 1S 0.12433 -0.11584 0.13854 0.22305 0.28321 33 15 H 1S 0.21366 0.00709 -0.10748 0.04246 -0.30520 34 16 H 1S -0.14045 -0.41209 0.11032 0.11982 -0.10468 31 32 33 34 V V V V Eigenvalues -- 0.23620 0.23950 0.24315 0.24634 1 1 C 1S -0.08527 0.24517 0.50669 0.08280 2 1PX 0.02529 0.17652 0.14960 0.10774 3 1PY -0.07527 0.01857 -0.12618 0.07245 4 1PZ 0.04250 -0.17150 -0.06010 -0.08866 5 2 C 1S -0.15235 -0.00300 -0.19992 0.49769 6 1PX -0.05912 0.05013 -0.18644 -0.04574 7 1PY 0.14241 0.06233 0.03521 -0.22686 8 1PZ -0.10589 0.11233 -0.02590 0.19869 9 3 C 1S -0.30227 0.27866 -0.19355 -0.24319 10 1PX 0.17926 -0.15387 0.11929 0.02505 11 1PY 0.06973 -0.20364 0.11257 0.13742 12 1PZ -0.06541 -0.05598 -0.02476 -0.10498 13 4 C 1S 0.04869 0.17289 -0.08108 -0.01848 14 1PX 0.03974 -0.02483 0.00754 0.03951 15 1PY -0.02714 0.05152 -0.01415 0.00672 16 1PZ -0.10715 0.01151 -0.00568 -0.01818 17 5 C 1S 0.09756 -0.03257 -0.05050 -0.03027 18 1PX 0.02519 0.08561 -0.04366 0.01707 19 1PY 0.31413 0.03791 -0.12692 -0.01304 20 1PZ -0.04307 -0.05027 0.01004 -0.01357 21 6 C 1S -0.13282 -0.23016 0.03332 -0.08661 22 1PX -0.28019 -0.26834 0.08531 -0.10244 23 1PY -0.25034 -0.09722 0.21355 -0.00441 24 1PZ 0.03709 0.12521 -0.00167 0.05309 25 7 H 1S -0.01240 -0.19091 -0.41069 -0.04510 26 8 H 1S 0.15518 0.10307 0.15996 -0.38166 27 9 H 1S 0.25708 -0.37164 0.19922 0.18967 28 10 H 1S -0.06986 -0.10972 0.04405 0.00886 29 11 H 1S -0.32722 -0.01005 0.13027 0.02747 30 12 H 1S 0.40896 0.40934 -0.16137 0.13464 31 13 H 1S 0.04720 -0.11746 0.04613 0.02202 32 14 H 1S 0.30584 -0.18841 0.17323 0.23313 33 15 H 1S 0.18936 -0.07474 0.15066 -0.49153 34 16 H 1S 0.07469 -0.31384 -0.38011 -0.11949 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08254 2 1PX 0.02956 1.05001 3 1PY -0.02036 -0.03359 1.01443 4 1PZ -0.02320 0.02274 -0.03140 1.11794 5 2 C 1S 0.20498 -0.37608 -0.21819 0.09865 1.08199 6 1PX 0.32902 -0.42932 -0.32645 0.14696 0.00048 7 1PY 0.27547 -0.40863 -0.16831 0.11125 -0.03509 8 1PZ -0.10725 0.16783 0.10795 0.02907 0.01980 9 3 C 1S -0.00038 0.00823 -0.00523 0.00623 0.20354 10 1PX -0.01173 0.03463 0.01300 0.00291 0.41973 11 1PY -0.00620 -0.00900 0.00840 -0.01156 -0.11955 12 1PZ 0.00714 0.00170 -0.01050 0.00416 0.11057 13 4 C 1S -0.02368 0.02468 0.00147 -0.00958 -0.00220 14 1PX -0.01583 0.00753 -0.01143 -0.01102 -0.00500 15 1PY 0.02507 -0.04024 -0.02811 0.00294 0.00312 16 1PZ 0.00613 -0.00103 0.01125 0.00834 -0.00574 17 5 C 1S -0.00422 0.00726 -0.00984 0.01798 -0.01794 18 1PX -0.00734 0.01595 -0.02673 0.00430 -0.00157 19 1PY -0.00103 0.01450 0.00015 -0.01843 0.00838 20 1PZ -0.01489 0.01215 -0.05674 -0.08533 -0.02548 21 6 C 1S 0.23652 -0.05455 0.46873 0.15538 0.00108 22 1PX 0.00080 0.09601 0.02743 0.01213 0.00684 23 1PY -0.43263 0.06324 -0.65637 -0.22651 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14 15 11 1PY 0.98274 12 1PZ -0.07677 1.21004 13 4 C 1S 0.38705 -0.06795 1.11455 14 1PX 0.08567 -0.01312 -0.02250 1.04995 15 1PY -0.76129 0.12680 0.01315 -0.03146 0.96460 16 1PZ -0.05952 0.03040 0.05006 0.03992 -0.04107 17 5 C 1S -0.00965 0.02182 0.23464 0.43730 0.19401 18 1PX 0.01704 -0.02990 -0.35438 -0.49185 -0.28843 19 1PY 0.02805 -0.02192 -0.24299 -0.35998 -0.06043 20 1PZ -0.00854 0.00216 0.09352 0.14022 0.07109 21 6 C 1S -0.00852 0.00112 -0.00498 -0.01770 0.00082 22 1PX 0.02480 -0.00492 0.01481 0.04081 0.02001 23 1PY -0.01117 0.00446 -0.00078 -0.01760 0.00558 24 1PZ 0.04290 -0.00342 0.00277 0.02915 0.01804 25 7 H 1S -0.02226 0.01497 0.00700 0.00124 -0.00728 26 8 H 1S -0.00990 -0.00049 0.02967 0.00745 -0.06061 27 9 H 1S -0.40933 -0.57823 -0.03400 0.00457 0.08245 28 10 H 1S 0.01950 -0.00758 0.47493 -0.56119 0.21215 29 11 H 1S 0.07496 -0.02240 -0.02856 -0.03525 -0.00108 30 12 H 1S 0.00223 0.00382 0.03060 0.05204 0.02730 31 13 H 1S -0.04978 -0.02786 0.56705 -0.27382 0.19104 32 14 H 1S -0.05482 0.72678 0.05926 -0.02997 -0.11309 33 15 H 1S 0.00252 -0.01451 0.01556 0.00845 -0.03054 34 16 H 1S 0.00970 -0.00462 0.00192 0.00576 0.00320 16 17 18 19 20 16 1PZ 1.12003 17 5 C 1S -0.11319 1.18545 18 1PX 0.15437 0.03277 0.96956 19 1PY 0.10453 0.01598 -0.03145 1.03996 20 1PZ 0.12445 -0.09418 -0.06275 0.02323 0.93013 21 6 C 1S -0.02290 0.21706 0.36675 -0.13427 0.31333 22 1PX 0.00223 -0.41720 -0.49569 0.25663 -0.24598 23 1PY -0.00808 0.18986 0.28367 -0.03772 0.12863 24 1PZ -0.07120 -0.24119 -0.21500 0.29497 0.84089 25 7 H 1S -0.00033 0.04958 0.05754 -0.03595 -0.02773 26 8 H 1S 0.00062 0.00826 -0.00267 -0.00487 -0.00159 27 9 H 1S 0.01347 0.01206 -0.01498 -0.01767 0.00737 28 10 H 1S -0.61814 -0.00187 -0.01661 -0.00570 -0.04292 29 11 H 1S 0.01542 0.58133 -0.05714 0.78469 -0.10290 30 12 H 1S -0.00450 -0.01563 -0.02021 0.00205 -0.07781 31 13 H 1S 0.72112 -0.00523 0.02289 0.02268 0.04010 32 14 H 1S 0.03700 0.01471 -0.01641 -0.00076 -0.00248 33 15 H 1S 0.00062 -0.00327 0.00286 0.00483 0.01188 34 16 H 1S -0.01187 -0.02032 -0.00807 0.03281 0.12840 21 22 23 24 25 21 6 C 1S 1.19031 22 1PX 0.02857 0.99930 23 1PY 0.04176 0.03009 0.97932 24 1PZ 0.12666 -0.07016 0.01604 0.96967 25 7 H 1S -0.00384 0.01354 -0.00598 0.01916 0.87190 26 8 H 1S 0.04010 0.00265 -0.05793 0.00319 -0.00324 27 9 H 1S 0.00168 -0.00391 -0.00022 -0.01216 -0.00247 28 10 H 1S 0.05102 -0.05420 0.02751 0.05761 0.00374 29 11 H 1S -0.01619 0.03657 -0.01940 0.04602 -0.01454 30 12 H 1S 0.58143 0.65501 0.42756 -0.12902 -0.00431 31 13 H 1S -0.01992 -0.00302 0.00004 -0.11429 0.00661 32 14 H 1S 0.00198 0.00138 -0.00280 -0.00071 -0.00732 33 15 H 1S -0.00644 -0.00185 0.00652 -0.00807 -0.01225 34 16 H 1S 0.00161 -0.00926 0.00979 -0.05095 0.02110 26 27 28 29 30 26 8 H 1S 0.88354 27 9 H 1S -0.00703 0.83770 28 10 H 1S -0.00586 -0.00694 0.86771 29 11 H 1S 0.00712 -0.01308 -0.00830 0.88352 30 12 H 1S -0.01266 0.00277 -0.01530 -0.00921 0.88063 31 13 H 1S -0.00563 0.03724 0.02243 0.01593 0.00742 32 14 H 1S 0.02451 0.03349 0.00972 0.00646 0.00630 33 15 H 1S 0.01646 0.04737 0.00451 0.00391 0.00378 34 16 H 1S -0.01055 0.00183 0.01112 0.00821 0.00565 31 32 33 34 31 13 H 1S 0.85065 32 14 H 1S 0.00613 0.85894 33 15 H 1S 0.00033 -0.03258 0.87672 34 16 H 1S -0.01759 0.00082 0.06176 0.85610 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08254 2 1PX 0.00000 1.05001 3 1PY 0.00000 0.00000 1.01443 4 1PZ 0.00000 0.00000 0.00000 1.11794 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08199 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97074 7 1PY 0.00000 1.05204 8 1PZ 0.00000 0.00000 1.11697 9 3 C 1S 0.00000 0.00000 0.00000 1.10485 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03549 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98274 12 1PZ 0.00000 1.21004 13 4 C 1S 0.00000 0.00000 1.11455 14 1PX 0.00000 0.00000 0.00000 1.04995 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96460 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.12003 17 5 C 1S 0.00000 1.18545 18 1PX 0.00000 0.00000 0.96956 19 1PY 0.00000 0.00000 0.00000 1.03996 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.93013 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.19031 22 1PX 0.00000 0.99930 23 1PY 0.00000 0.00000 0.97932 24 1PZ 0.00000 0.00000 0.00000 0.96967 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.88354 27 9 H 1S 0.00000 0.83770 28 10 H 1S 0.00000 0.00000 0.86771 29 11 H 1S 0.00000 0.00000 0.00000 0.88352 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.88063 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85065 32 14 H 1S 0.00000 0.85894 33 15 H 1S 0.00000 0.00000 0.87672 34 16 H 1S 0.00000 0.00000 0.00000 0.85610 Gross orbital populations: 1 1 1 C 1S 1.08254 2 1PX 1.05001 3 1PY 1.01443 4 1PZ 1.11794 5 2 C 1S 1.08199 6 1PX 0.97074 7 1PY 1.05204 8 1PZ 1.11697 9 3 C 1S 1.10485 10 1PX 1.03549 11 1PY 0.98274 12 1PZ 1.21004 13 4 C 1S 1.11455 14 1PX 1.04995 15 1PY 0.96460 16 1PZ 1.12003 17 5 C 1S 1.18545 18 1PX 0.96956 19 1PY 1.03996 20 1PZ 0.93013 21 6 C 1S 1.19031 22 1PX 0.99930 23 1PY 0.97932 24 1PZ 0.96967 25 7 H 1S 0.87190 26 8 H 1S 0.88354 27 9 H 1S 0.83770 28 10 H 1S 0.86771 29 11 H 1S 0.88352 30 12 H 1S 0.88063 31 13 H 1S 0.85065 32 14 H 1S 0.85894 33 15 H 1S 0.87672 34 16 H 1S 0.85610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264920 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.221738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.333127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125091 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138591 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871900 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.883540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837697 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867711 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883522 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850646 0.000000 0.000000 0.000000 14 H 0.000000 0.858943 0.000000 0.000000 15 H 0.000000 0.000000 0.876716 0.000000 16 H 0.000000 0.000000 0.000000 0.856103 Mulliken charges: 1 1 C -0.264920 2 C -0.221738 3 C -0.333127 4 C -0.249128 5 C -0.125091 6 C -0.138591 7 H 0.128100 8 H 0.116460 9 H 0.162303 10 H 0.132289 11 H 0.116478 12 H 0.119374 13 H 0.149354 14 H 0.141057 15 H 0.123284 16 H 0.143897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007077 2 C 0.018005 3 C -0.029767 4 C 0.032514 5 C -0.008613 6 C -0.019217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6718 Y= -0.1130 Z= 0.0846 Tot= 0.6865 N-N= 1.434161378832D+02 E-N=-2.455179476313D+02 KE=-2.081118171043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.033958 -1.071426 2 O -0.938217 -0.967983 3 O -0.911054 -0.937897 4 O -0.765546 -0.783592 5 O -0.751694 -0.773256 6 O -0.632773 -0.665985 7 O -0.589574 -0.592047 8 O -0.553002 -0.575775 9 O -0.519744 -0.533459 10 O -0.507569 -0.510917 11 O -0.484239 -0.465810 12 O -0.470853 -0.475237 13 O -0.455456 -0.464783 14 O -0.415065 -0.443957 15 O -0.406490 -0.414851 16 O -0.348977 -0.371502 17 O -0.313366 -0.357113 18 V 0.017749 -0.281571 19 V 0.085723 -0.254818 20 V 0.161166 -0.181106 21 V 0.169152 -0.183488 22 V 0.170191 -0.188123 23 V 0.174230 -0.183753 24 V 0.191178 -0.214528 25 V 0.206364 -0.231782 26 V 0.208539 -0.223483 27 V 0.219242 -0.220063 28 V 0.221848 -0.233301 29 V 0.230605 -0.224950 30 V 0.234346 -0.210067 31 V 0.236201 -0.218801 32 V 0.239504 -0.224831 33 V 0.243151 -0.230305 34 V 0.246338 -0.234096 Total kinetic energy from orbitals=-2.081118171043D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001855961 -0.005476000 0.017418689 2 6 -0.003079518 -0.002860703 -0.001788837 3 6 -0.013278946 0.030715216 0.084106724 4 6 0.041698691 0.012705376 -0.089176107 5 6 0.094415578 -0.033337070 0.102315667 6 6 -0.126759504 0.023245835 -0.121680376 7 1 0.000361566 -0.003111419 -0.000752353 8 1 0.000869306 0.000385949 -0.000271246 9 1 -0.010057098 0.038831921 -0.010605396 10 1 -0.005950998 0.006552821 0.002332159 11 1 0.009610905 -0.005965283 -0.000827977 12 1 -0.008171070 -0.003210444 0.014786771 13 1 0.018602624 -0.019545485 -0.002188903 14 1 0.000609264 -0.041776873 0.005826836 15 1 0.000257585 0.001028052 0.000990907 16 1 -0.000984345 0.001818106 -0.000486560 ------------------------------------------------------------------- Cartesian Forces: Max 0.126759504 RMS 0.039547643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147977284 RMS 0.020028895 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00390 0.00522 0.00611 0.01047 0.01367 Eigenvalues --- 0.01852 0.02413 0.03420 0.03698 0.04798 Eigenvalues --- 0.05294 0.05647 0.05999 0.06338 0.08417 Eigenvalues --- 0.08882 0.09372 0.10100 0.10468 0.11382 Eigenvalues --- 0.12966 0.14282 0.14668 0.15679 0.16662 Eigenvalues --- 0.17394 0.21987 0.26654 0.28108 0.28400 Eigenvalues --- 0.29843 0.32283 0.32366 0.32367 0.32367 Eigenvalues --- 0.32368 0.32669 0.32670 0.32670 0.32670 Eigenvalues --- 0.34745 0.34745 RFO step: Lambda=-1.14797915D-01 EMin= 3.90225042D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.04176535 RMS(Int)= 0.00249646 Iteration 2 RMS(Cart)= 0.00302541 RMS(Int)= 0.00078556 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00078554 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90223 -0.00663 0.00000 -0.01098 -0.01081 2.89142 R2 2.82063 -0.00421 0.00000 -0.00562 -0.00571 2.81491 R3 2.10178 0.00048 0.00000 0.00061 0.00061 2.10239 R4 2.10177 0.00039 0.00000 0.00050 0.00050 2.10227 R5 2.90572 -0.01438 0.00000 -0.01718 -0.01717 2.88855 R6 2.09636 0.00026 0.00000 0.00033 0.00033 2.09669 R7 2.09635 0.00061 0.00000 0.00078 0.00078 2.09713 R8 3.32992 -0.05148 0.00000 -0.10660 -0.10652 3.22340 R9 2.09635 -0.01962 0.00000 -0.02486 -0.02486 2.07149 R10 2.09635 0.01285 0.00000 0.01628 0.01628 2.11264 R11 2.87452 -0.03290 0.00000 -0.04244 -0.04262 2.83190 R12 2.10178 0.00205 0.00000 0.00261 0.00261 2.10439 R13 2.10176 -0.01554 0.00000 -0.01983 -0.01983 2.08194 R14 2.94010 -0.14798 0.00000 -0.21743 -0.21743 2.72267 R15 2.06091 -0.00929 0.00000 -0.01124 -0.01124 2.04967 R16 2.06090 -0.00785 0.00000 -0.00951 -0.00951 2.05140 A1 2.03636 -0.00603 0.00000 -0.00974 -0.00940 2.02696 A2 1.90027 -0.00402 0.00000 -0.00498 -0.00503 1.89525 A3 1.90034 0.00615 0.00000 0.00679 0.00652 1.90687 A4 1.88996 0.01098 0.00000 0.02248 0.02249 1.91245 A5 1.89003 -0.00618 0.00000 -0.01430 -0.01451 1.87552 A6 1.83662 -0.00039 0.00000 0.00076 0.00087 1.83750 A7 2.07493 -0.02199 0.00000 -0.03101 -0.03120 2.04373 A8 1.88588 0.00032 0.00000 -0.00280 -0.00287 1.88301 A9 1.88591 0.01171 0.00000 0.01668 0.01692 1.90283 A10 1.88396 0.01323 0.00000 0.02014 0.02019 1.90415 A11 1.88402 0.00122 0.00000 0.00015 0.00017 1.88419 A12 1.83504 -0.00268 0.00000 -0.00005 -0.00014 1.83491 A13 1.87357 -0.00090 0.00000 0.01307 0.01227 1.88584 A14 1.88402 0.02589 0.00000 0.04359 0.04191 1.92594 A15 1.90696 -0.00495 0.00000 -0.01254 -0.01405 1.89291 A16 2.49239 -0.02936 0.00000 -0.07306 -0.07278 2.41961 A17 1.26626 0.02417 0.00000 0.07554 0.07725 1.34351 A18 1.85031 -0.01491 0.00000 -0.03122 -0.02805 1.82226 A19 1.92864 0.01594 0.00000 0.03276 0.03224 1.96088 A20 1.63765 0.01126 0.00000 0.03749 0.03723 1.67488 A21 2.19409 -0.02786 0.00000 -0.06977 -0.06944 2.12465 A22 1.86924 0.00032 0.00000 0.00602 0.00505 1.87429 A23 1.94250 0.00239 0.00000 0.00269 0.00191 1.94441 A24 1.83664 0.00192 0.00000 0.00575 0.00668 1.84332 A25 2.08049 0.01106 0.00000 0.02319 0.02243 2.10292 A26 1.98712 0.00303 0.00000 0.00803 0.00818 1.99530 A27 2.11251 -0.01027 0.00000 -0.01671 -0.01681 2.09570 A28 1.92410 0.02086 0.00000 0.04032 0.03960 1.96371 A29 1.99575 0.00465 0.00000 0.01896 0.01853 2.01428 A30 2.02399 -0.01116 0.00000 -0.01045 -0.01149 2.01249 D1 0.88645 -0.01201 0.00000 -0.03360 -0.03381 0.85264 D2 3.03947 -0.01020 0.00000 -0.03186 -0.03201 3.00745 D3 -1.26666 -0.00736 0.00000 -0.02503 -0.02518 -1.29184 D4 3.03114 -0.00503 0.00000 -0.01475 -0.01478 3.01636 D5 -1.09903 -0.00322 0.00000 -0.01301 -0.01298 -1.11201 D6 0.87803 -0.00038 0.00000 -0.00618 -0.00615 0.87188 D7 -1.25838 -0.00436 0.00000 -0.01290 -0.01298 -1.27136 D8 0.89464 -0.00255 0.00000 -0.01116 -0.01118 0.88345 D9 2.87170 0.00028 0.00000 -0.00434 -0.00435 2.86735 D10 -0.82448 0.00030 0.00000 0.01451 0.01491 -0.80957 D11 3.14137 -0.00797 0.00000 -0.02659 -0.02688 3.11449 D12 -2.97449 0.00105 0.00000 0.00984 0.01013 -2.96437 D13 0.99136 -0.00722 0.00000 -0.03126 -0.03166 0.95969 D14 1.32568 -0.00092 0.00000 0.00482 0.00528 1.33097 D15 -0.99165 -0.00919 0.00000 -0.03628 -0.03651 -1.02816 D16 -0.78047 0.00785 0.00000 0.02782 0.02865 -0.75182 D17 2.15279 -0.01065 0.00000 -0.03497 -0.03685 2.11594 D18 -2.12575 -0.01696 0.00000 -0.05498 -0.05532 -2.18107 D19 -2.93443 0.01237 0.00000 0.03735 0.03862 -2.89581 D20 -0.00116 -0.00613 0.00000 -0.02544 -0.02688 -0.02805 D21 2.00348 -0.01243 0.00000 -0.04545 -0.04535 1.95813 D22 1.37357 0.00839 0.00000 0.02744 0.02863 1.40220 D23 -1.97635 -0.01011 0.00000 -0.03535 -0.03687 -2.01322 D24 0.02830 -0.01641 0.00000 -0.05535 -0.05534 -0.02704 D25 0.74629 -0.01255 0.00000 -0.04669 -0.04691 0.69938 D26 2.66364 -0.00416 0.00000 -0.01757 -0.01678 2.64686 D27 -1.66714 -0.00272 0.00000 -0.00530 -0.00558 -1.67271 D28 -2.06380 0.00137 0.00000 0.01755 0.01533 -2.04847 D29 -0.14645 0.00976 0.00000 0.04666 0.04546 -0.10098 D30 1.80596 0.01120 0.00000 0.05893 0.05667 1.86263 D31 2.58433 -0.01191 0.00000 -0.04535 -0.04452 2.53981 D32 -1.78150 -0.00352 0.00000 -0.01623 -0.01439 -1.79589 D33 0.17091 -0.00208 0.00000 -0.00396 -0.00319 0.16772 D34 -0.85316 0.01731 0.00000 0.06402 0.06426 -0.78890 D35 2.75525 0.01224 0.00000 0.03835 0.03851 2.79376 D36 -2.61477 -0.00177 0.00000 0.00619 0.00603 -2.60874 D37 0.99364 -0.00683 0.00000 -0.01948 -0.01971 0.97393 D38 1.66975 -0.00547 0.00000 -0.00547 -0.00585 1.66390 D39 -1.00503 -0.01053 0.00000 -0.03114 -0.03160 -1.03662 D40 0.88507 -0.01716 0.00000 -0.05566 -0.05522 0.82985 D41 -3.09533 -0.00026 0.00000 0.00188 0.00195 -3.09337 D42 -2.75762 -0.00754 0.00000 -0.02031 -0.02038 -2.77800 D43 -0.45483 0.00936 0.00000 0.03723 0.03680 -0.41803 Item Value Threshold Converged? Maximum Force 0.147977 0.000450 NO RMS Force 0.020029 0.000300 NO Maximum Displacement 0.159272 0.001800 NO RMS Displacement 0.043719 0.001200 NO Predicted change in Energy=-5.390689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295567 1.586612 -0.004946 2 6 0 -1.183072 0.340516 0.021750 3 6 0 -2.565155 0.456175 -0.620863 4 6 0 -3.243587 1.948783 -0.150302 5 6 0 -2.234278 3.056473 -0.143000 6 6 0 -0.933300 2.856136 0.442799 7 1 0 0.611801 1.388973 0.607724 8 1 0 -0.624757 -0.486019 -0.464218 9 1 0 -2.673805 -0.279458 -1.426256 10 1 0 -3.875227 2.080059 -1.057987 11 1 0 -2.663014 4.051791 -0.187297 12 1 0 -0.285819 3.727453 0.444143 13 1 0 -3.933489 2.027771 0.705016 14 1 0 -3.332913 0.156903 0.134662 15 1 0 -1.321163 0.017237 1.074353 16 1 0 0.078977 1.748155 -1.039940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530076 0.000000 3 C 2.609266 1.528555 0.000000 4 C 2.973738 2.619513 1.705748 0.000000 5 C 2.436832 2.916950 2.664466 1.498577 0.000000 6 C 1.489587 2.562814 3.090977 2.551957 1.440777 7 H 1.112539 2.159675 3.531655 3.968880 3.382943 8 H 2.148278 1.109523 2.162732 3.589579 3.904227 9 H 3.340412 2.168726 1.096183 2.630165 3.601161 10 H 3.763822 3.382239 2.131752 1.113596 2.117380 11 H 3.422743 4.000937 3.622984 2.181989 1.084637 12 H 2.187459 3.529139 4.126847 3.502202 2.142765 13 H 3.732712 3.298253 2.469859 1.101713 2.159786 14 H 3.359915 2.160620 1.117960 1.816596 3.113134 15 H 2.163254 1.109753 2.148008 2.987702 3.398923 16 H 1.112472 2.168271 2.972586 3.445452 2.804879 6 7 8 9 10 6 C 0.000000 7 H 2.137078 0.000000 8 H 3.476763 2.488721 0.000000 9 H 4.044091 4.209031 2.273055 0.000000 10 H 3.392579 4.835868 4.183644 2.673267 0.000000 11 H 2.195113 4.295005 4.982259 4.504981 2.472911 12 H 1.085553 2.510173 4.323580 5.025554 4.225417 13 H 3.123473 4.590990 4.316706 3.384143 1.764740 14 H 3.624769 4.159634 2.847124 1.749657 2.327026 15 H 2.934050 2.415730 1.762229 2.858446 3.914761 16 H 2.109702 1.768534 2.412101 3.440677 3.968150 11 12 13 14 15 11 H 0.000000 12 H 2.480920 0.000000 13 H 2.550880 4.032675 0.000000 14 H 3.965171 4.704188 2.046006 0.000000 15 H 4.435082 3.903179 3.317062 2.224784 0.000000 16 H 3.681339 2.500640 4.384397 3.943700 3.070294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012087 -1.046958 -0.145754 2 6 0 -0.449530 -1.347067 0.192982 3 6 0 -1.489458 -0.309798 -0.230225 4 6 0 -0.870901 1.237651 0.133594 5 6 0 0.591549 1.353165 -0.172397 6 6 0 1.505043 0.310322 0.219836 7 1 0 1.653258 -1.818482 0.335278 8 1 0 -0.709643 -2.326857 -0.258010 9 1 0 -2.229827 -0.763371 -0.899362 10 1 0 -1.422666 1.774859 -0.670805 11 1 0 0.945535 2.372360 -0.283628 12 1 0 2.550392 0.501545 -0.001758 13 1 0 -1.128397 1.759367 1.069159 14 1 0 -2.077170 -0.009332 0.672078 15 1 0 -0.543298 -1.498317 1.288374 16 1 0 1.169077 -1.175669 -1.239546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384849 4.3564700 2.4099832 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 144.7986004510 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978445 -0.003356 0.001840 0.206470 Ang= -23.84 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) = 0.979745248315E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009908715 -0.008278997 0.017388586 2 6 0.000527497 -0.005746462 -0.002156082 3 6 -0.022040430 0.030119003 0.081191005 4 6 0.027647524 -0.003326608 -0.086577821 5 6 0.058147258 -0.017147098 0.082015275 6 6 -0.080310336 0.019308478 -0.097740558 7 1 0.000138637 -0.001456053 -0.000512987 8 1 -0.000152767 -0.000317438 -0.000353221 9 1 -0.006172925 0.032731581 -0.012369503 10 1 -0.006701715 0.006076738 0.002060368 11 1 0.002949870 0.000088863 -0.003178069 12 1 0.000497276 -0.001234445 0.016358602 13 1 0.012595803 -0.015074792 0.001207157 14 1 0.001980653 -0.037937139 0.002538781 15 1 0.001275731 0.001454970 0.000981402 16 1 -0.000290790 0.000739401 -0.000852935 ------------------------------------------------------------------- Cartesian Forces: Max 0.097740558 RMS 0.031299277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086646888 RMS 0.013609986 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.60D-02 DEPred=-5.39D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0946D+00 Trust test= 1.04D+00 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00509 0.00581 0.00980 0.01382 Eigenvalues --- 0.01815 0.02389 0.03381 0.03739 0.04847 Eigenvalues --- 0.05319 0.05678 0.05813 0.06046 0.08711 Eigenvalues --- 0.09004 0.09077 0.10023 0.10487 0.10920 Eigenvalues --- 0.12917 0.13101 0.14596 0.15246 0.16914 Eigenvalues --- 0.17548 0.21996 0.26946 0.28160 0.28857 Eigenvalues --- 0.31664 0.32314 0.32357 0.32366 0.32367 Eigenvalues --- 0.32569 0.32643 0.32669 0.32670 0.33882 Eigenvalues --- 0.34745 0.39036 RFO step: Lambda=-1.99469613D-02 EMin= 3.83741908D-03 Quartic linear search produced a step of 1.26631. Iteration 1 RMS(Cart)= 0.07116139 RMS(Int)= 0.01418786 Iteration 2 RMS(Cart)= 0.01664830 RMS(Int)= 0.00628078 Iteration 3 RMS(Cart)= 0.00012512 RMS(Int)= 0.00627960 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00627960 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00627960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89142 0.00038 -0.01368 0.02301 0.01018 2.90160 R2 2.81491 0.00273 -0.00724 0.03513 0.02861 2.84353 R3 2.10239 0.00009 0.00077 -0.00117 -0.00040 2.10199 R4 2.10227 0.00080 0.00063 0.00359 0.00422 2.10649 R5 2.88855 -0.00344 -0.02174 0.03252 0.01290 2.90146 R6 2.09669 0.00031 0.00042 0.00100 0.00142 2.09812 R7 2.09713 0.00035 0.00098 -0.00004 0.00094 2.09807 R8 3.22340 -0.04283 -0.13489 -0.11908 -0.25476 2.96864 R9 2.07149 -0.01227 -0.03149 -0.00548 -0.03697 2.03452 R10 2.11264 0.01051 0.02062 0.01889 0.03951 2.15215 R11 2.83190 -0.01205 -0.05396 0.05491 -0.00038 2.83152 R12 2.10439 0.00284 0.00331 0.01028 0.01359 2.11798 R13 2.08194 -0.00803 -0.02511 0.00618 -0.01892 2.06301 R14 2.72267 -0.08665 -0.27534 0.01517 -0.26203 2.46064 R15 2.04967 -0.00095 -0.01424 0.02554 0.01130 2.06097 R16 2.05140 -0.00067 -0.01204 0.02237 0.01033 2.06173 A1 2.02696 -0.00533 -0.01190 -0.01141 -0.02330 2.00366 A2 1.89525 -0.00236 -0.00637 0.01223 0.00826 1.90351 A3 1.90687 0.00462 0.00826 -0.00239 0.00220 1.90906 A4 1.91245 0.00930 0.02847 0.02068 0.04736 1.95981 A5 1.87552 -0.00533 -0.01837 -0.01509 -0.03188 1.84364 A6 1.83750 -0.00045 0.00111 -0.00382 -0.00226 1.83523 A7 2.04373 -0.01421 -0.03950 -0.00701 -0.04778 1.99595 A8 1.88301 -0.00149 -0.00363 -0.01315 -0.01514 1.86787 A9 1.90283 0.00900 0.02143 0.01575 0.03691 1.93974 A10 1.90415 0.01002 0.02556 0.01177 0.03514 1.93929 A11 1.88419 -0.00042 0.00021 -0.00050 0.00241 1.88660 A12 1.83491 -0.00171 -0.00017 -0.00695 -0.00749 1.82741 A13 1.88584 0.00415 0.01554 0.05500 0.06499 1.95082 A14 1.92594 0.01873 0.05308 0.03385 0.07442 2.00036 A15 1.89291 -0.00456 -0.01779 -0.01465 -0.04874 1.84417 A16 2.41961 -0.02787 -0.09216 -0.11290 -0.20089 2.21872 A17 1.34351 0.02204 0.09783 0.10007 0.20934 1.55285 A18 1.82226 -0.01070 -0.03552 -0.03870 -0.05098 1.77128 A19 1.96088 0.01111 0.04083 0.02544 0.05754 2.01842 A20 1.67488 0.01113 0.04714 0.06085 0.10697 1.78185 A21 2.12465 -0.02243 -0.08794 -0.06631 -0.15113 1.97352 A22 1.87429 0.00047 0.00640 0.01420 0.01280 1.88709 A23 1.94441 0.00180 0.00242 -0.00349 -0.00330 1.94111 A24 1.84332 0.00106 0.00846 -0.01387 0.00067 1.84398 A25 2.10292 0.00673 0.02840 0.03173 0.04682 2.14974 A26 1.99530 0.00119 0.01036 -0.00996 -0.00287 1.99243 A27 2.09570 -0.00425 -0.02129 0.03903 0.01529 2.11099 A28 1.96371 0.01476 0.05015 0.06318 0.10049 2.06420 A29 2.01428 0.00157 0.02346 -0.01291 -0.00363 2.01064 A30 2.01249 -0.00400 -0.01455 0.08001 0.05655 2.06905 D1 0.85264 -0.01148 -0.04282 -0.05508 -0.09516 0.75748 D2 3.00745 -0.00963 -0.04054 -0.05530 -0.09425 2.91320 D3 -1.29184 -0.00787 -0.03188 -0.06232 -0.09261 -1.38445 D4 3.01636 -0.00492 -0.01872 -0.02586 -0.04241 2.97394 D5 -1.11201 -0.00307 -0.01644 -0.02607 -0.04151 -1.15352 D6 0.87188 -0.00131 -0.00778 -0.03310 -0.03987 0.83202 D7 -1.27136 -0.00428 -0.01644 -0.02509 -0.03947 -1.31083 D8 0.88345 -0.00243 -0.01416 -0.02530 -0.03856 0.84490 D9 2.86735 -0.00067 -0.00550 -0.03233 -0.03692 2.83043 D10 -0.80957 0.00309 0.01888 0.11386 0.13727 -0.67229 D11 3.11449 -0.00853 -0.03404 -0.06424 -0.09563 3.01886 D12 -2.96437 0.00261 0.01283 0.08897 0.10469 -2.85968 D13 0.95969 -0.00901 -0.04010 -0.08913 -0.12822 0.83147 D14 1.33097 0.00129 0.00669 0.09106 0.10146 1.43242 D15 -1.02816 -0.01034 -0.04623 -0.08704 -0.13145 -1.15961 D16 -0.75182 0.00698 0.03628 -0.00232 0.04058 -0.71124 D17 2.11594 -0.01163 -0.04667 -0.08710 -0.14158 1.97436 D18 -2.18107 -0.01699 -0.07005 -0.12338 -0.19304 -2.37411 D19 -2.89581 0.01120 0.04890 0.01079 0.06776 -2.82805 D20 -0.02805 -0.00741 -0.03404 -0.07399 -0.11440 -0.14244 D21 1.95813 -0.01277 -0.05743 -0.11027 -0.16586 1.79227 D22 1.40220 0.00835 0.03625 0.01325 0.05706 1.45926 D23 -2.01322 -0.01025 -0.04669 -0.07154 -0.12510 -2.13832 D24 -0.02704 -0.01562 -0.07008 -0.10781 -0.17656 -0.20360 D25 0.69938 -0.01187 -0.05940 -0.06300 -0.12383 0.57556 D26 2.64686 -0.00291 -0.02125 -0.01074 -0.02732 2.61955 D27 -1.67271 -0.00195 -0.00706 -0.00896 -0.01822 -1.69093 D28 -2.04847 -0.00039 0.01941 0.00392 0.00845 -2.04002 D29 -0.10098 0.00858 0.05757 0.05618 0.10496 0.00397 D30 1.86263 0.00954 0.07176 0.05796 0.11406 1.97669 D31 2.53981 -0.01130 -0.05638 -0.05937 -0.10591 2.43390 D32 -1.79589 -0.00234 -0.01822 -0.00712 -0.00940 -1.80529 D33 0.16772 -0.00138 -0.00404 -0.00533 -0.00030 0.16742 D34 -0.78890 0.01781 0.08137 0.17692 0.25949 -0.52941 D35 2.79376 0.01048 0.04877 0.02627 0.07763 2.87139 D36 -2.60874 -0.00012 0.00764 0.08813 0.09521 -2.51353 D37 0.97393 -0.00745 -0.02496 -0.06252 -0.08665 0.88728 D38 1.66390 -0.00263 -0.00741 0.09836 0.08872 1.75262 D39 -1.03662 -0.00996 -0.04001 -0.05229 -0.09314 -1.12976 D40 0.82985 -0.01599 -0.06993 -0.19020 -0.26107 0.56878 D41 -3.09337 -0.00177 0.00248 -0.05603 -0.04751 -3.14089 D42 -2.77800 -0.00667 -0.02581 -0.04325 -0.07102 -2.84901 D43 -0.41803 0.00755 0.04660 0.09092 0.14254 -0.27549 Item Value Threshold Converged? Maximum Force 0.086647 0.000450 NO RMS Force 0.013610 0.000300 NO Maximum Displacement 0.395204 0.001800 NO RMS Displacement 0.078505 0.001200 NO Predicted change in Energy=-7.654294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293873 1.579298 -0.007129 2 6 0 -1.190121 0.334852 0.068612 3 6 0 -2.581265 0.517423 -0.554919 4 6 0 -3.192443 1.923966 -0.214418 5 6 0 -2.207018 3.045369 -0.085848 6 6 0 -0.983304 2.874851 0.325190 7 1 0 0.612968 1.412307 0.614985 8 1 0 -0.637626 -0.493916 -0.421903 9 1 0 -2.756690 -0.070324 -1.439731 10 1 0 -3.833847 2.124624 -1.111355 11 1 0 -2.655331 4.039132 -0.115771 12 1 0 -0.329250 3.745611 0.390907 13 1 0 -3.875725 1.898906 0.636641 14 1 0 -3.311951 0.044876 0.179807 15 1 0 -1.324149 0.001294 1.119056 16 1 0 0.085255 1.699290 -1.048488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535462 0.000000 3 C 2.580661 1.535384 0.000000 4 C 2.926341 2.571902 1.570937 0.000000 5 C 2.411573 2.899110 2.598192 1.498378 0.000000 6 C 1.504729 2.561290 2.980862 2.464884 1.302115 7 H 1.112327 2.170383 3.517473 3.928212 3.333223 8 H 2.142059 1.110275 2.195047 3.523676 3.886189 9 H 3.292275 2.212105 1.076621 2.380854 3.441320 10 H 3.748081 3.403659 2.112269 1.120785 2.132138 11 H 3.411609 3.987798 3.549757 2.184525 1.090617 12 H 2.202861 3.532457 4.048130 3.447127 2.060011 13 H 3.653253 3.159335 2.236949 1.091699 2.149640 14 H 3.390898 2.144438 1.138870 1.923713 3.208489 15 H 2.195417 1.110251 2.156136 2.994218 3.390818 16 H 1.114704 2.176279 2.958166 3.389609 2.827210 6 7 8 9 10 6 C 0.000000 7 H 2.184285 0.000000 8 H 3.467886 2.504557 0.000000 9 H 3.864441 4.216000 2.388690 0.000000 10 H 3.279039 4.823049 4.189024 2.466960 0.000000 11 H 2.084627 4.256288 4.971255 4.318655 2.458746 12 H 1.091021 2.526320 4.327741 4.879044 4.143259 13 H 3.068481 4.515043 4.163100 3.072691 1.763007 14 H 3.667764 4.179023 2.793630 1.715952 2.502963 15 H 3.000622 2.448973 1.758153 2.933377 3.972638 16 H 2.100180 1.768610 2.392764 3.370647 3.942616 11 12 13 14 15 11 H 0.000000 12 H 2.398652 0.000000 13 H 2.576054 4.006020 0.000000 14 H 4.058645 4.757784 1.990971 0.000000 15 H 4.427300 3.942073 3.216240 2.198964 0.000000 16 H 3.722316 2.535962 4.309162 3.973261 3.093196 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 0.925964 -1.125490 -0.147162 2 6 0 -0.558028 -1.315618 0.198180 3 6 0 -1.458844 -0.141376 -0.210586 4 6 0 -0.776464 1.244116 0.076832 5 6 0 0.714419 1.275531 -0.069518 6 6 0 1.474358 0.242535 0.156123 7 1 0 1.517859 -1.933900 0.335959 8 1 0 -0.886224 -2.259058 -0.286506 9 1 0 -2.165001 -0.368450 -0.990902 10 1 0 -1.218937 1.893966 -0.721962 11 1 0 1.135966 2.279603 -0.129389 12 1 0 2.552329 0.350076 0.026733 13 1 0 -1.089894 1.687107 1.024106 14 1 0 -2.150640 0.038589 0.676012 15 1 0 -0.696453 -1.494283 1.285183 16 1 0 1.072572 -1.271835 -1.242450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6971849 4.5064053 2.4839192 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 146.1121402526 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 -0.007815 0.006698 0.038064 Ang= -4.52 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) = 0.349623672261E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006215876 -0.004347487 0.012142284 2 6 0.003935288 -0.001709509 -0.006723224 3 6 -0.017677236 0.001727488 0.066187231 4 6 0.007824750 0.003032031 -0.058941542 5 6 -0.061224706 0.005776627 0.015421870 6 6 0.055513852 -0.005547924 -0.027777441 7 1 -0.003209143 0.001687102 0.000185531 8 1 -0.003433165 -0.000589107 -0.000833430 9 1 0.002469871 0.017189376 -0.014597019 10 1 -0.002956065 0.005117284 0.003549343 11 1 -0.002817546 0.001464217 -0.001990465 12 1 0.004588380 -0.001661087 0.012944781 13 1 0.002244423 -0.002364889 0.006308187 14 1 0.006252640 -0.022572952 -0.005636803 15 1 0.002213351 0.004088491 -0.000302635 16 1 0.000059430 -0.001289662 0.000063332 ------------------------------------------------------------------- Cartesian Forces: Max 0.066187231 RMS 0.019289980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056677678 RMS 0.008060706 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.30D-02 DEPred=-7.65D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 8.4853D-01 2.7284D+00 Trust test= 8.23D-01 RLast= 9.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00442 0.00457 0.00813 0.01096 Eigenvalues --- 0.01996 0.02442 0.03488 0.03743 0.04892 Eigenvalues --- 0.05155 0.05552 0.05722 0.06408 0.08638 Eigenvalues --- 0.09086 0.09483 0.09862 0.10556 0.11601 Eigenvalues --- 0.12663 0.13818 0.15453 0.15557 0.18085 Eigenvalues --- 0.18422 0.22007 0.28024 0.28288 0.30609 Eigenvalues --- 0.32297 0.32333 0.32367 0.32367 0.32495 Eigenvalues --- 0.32647 0.32653 0.32669 0.32801 0.34745 Eigenvalues --- 0.34771 0.57086 RFO step: Lambda=-3.32811138D-02 EMin= 3.61931519D-03 Quartic linear search produced a step of 0.20738. Iteration 1 RMS(Cart)= 0.05354358 RMS(Int)= 0.00628509 Iteration 2 RMS(Cart)= 0.00457343 RMS(Int)= 0.00451512 Iteration 3 RMS(Cart)= 0.00002850 RMS(Int)= 0.00451505 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00451505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90160 0.00019 0.00211 -0.01210 -0.00916 2.89244 R2 2.84353 -0.00321 0.00593 -0.01869 -0.01333 2.83020 R3 2.10199 -0.00277 -0.00008 -0.00759 -0.00767 2.09432 R4 2.10649 -0.00018 0.00087 -0.00135 -0.00048 2.10601 R5 2.90146 0.00196 0.00268 -0.00513 -0.00092 2.90054 R6 2.09812 -0.00090 0.00029 -0.00278 -0.00249 2.09563 R7 2.09807 -0.00178 0.00020 -0.00497 -0.00477 2.09330 R8 2.96864 -0.00394 -0.05283 -0.00259 -0.05492 2.91373 R9 2.03452 0.00221 -0.00767 0.00366 -0.00400 2.03052 R10 2.15215 0.00172 0.00819 0.00274 0.01093 2.16309 R11 2.83152 -0.00282 -0.00008 -0.02566 -0.02673 2.80479 R12 2.11798 -0.00023 0.00282 -0.00289 -0.00007 2.11791 R13 2.06301 0.00357 -0.00392 0.00547 0.00155 2.06456 R14 2.46064 0.05668 -0.05434 0.15494 0.09908 2.55972 R15 2.06097 0.00255 0.00234 -0.00151 0.00083 2.06180 R16 2.06173 0.00220 0.00214 -0.00134 0.00080 2.06254 A1 2.00366 -0.00019 -0.00483 -0.00041 -0.00523 1.99843 A2 1.90351 -0.00009 0.00171 0.00019 0.00338 1.90689 A3 1.90906 -0.00006 0.00046 -0.00307 -0.00450 1.90456 A4 1.95981 0.00187 0.00982 0.00340 0.01187 1.97168 A5 1.84364 -0.00211 -0.00661 -0.00646 -0.01187 1.83177 A6 1.83523 0.00055 -0.00047 0.00660 0.00622 1.84146 A7 1.99595 0.00391 -0.00991 0.02080 0.01061 2.00656 A8 1.86787 -0.00301 -0.00314 -0.00772 -0.01070 1.85717 A9 1.93974 0.00013 0.00765 -0.00811 -0.00031 1.93942 A10 1.93929 -0.00023 0.00729 -0.01133 -0.00538 1.93391 A11 1.88660 -0.00243 0.00050 -0.00453 -0.00259 1.88401 A12 1.82741 0.00147 -0.00155 0.00982 0.00818 1.83559 A13 1.95082 0.01151 0.01348 0.04871 0.05567 2.00649 A14 2.00036 0.00224 0.01543 -0.01492 -0.01375 1.98661 A15 1.84417 -0.00511 -0.01011 -0.00564 -0.02999 1.81418 A16 2.21872 -0.01825 -0.04166 -0.11090 -0.15066 2.06805 A17 1.55285 0.01475 0.04341 0.15231 0.19947 1.75232 A18 1.77128 -0.00201 -0.01057 0.00106 0.00673 1.77801 A19 2.01842 -0.00003 0.01193 0.01055 0.01825 2.03667 A20 1.78185 0.01015 0.02218 0.07638 0.09652 1.87836 A21 1.97352 -0.00674 -0.03134 -0.05569 -0.08560 1.88792 A22 1.88709 -0.00103 0.00265 0.00468 0.00353 1.89062 A23 1.94111 -0.00075 -0.00068 -0.02950 -0.03417 1.90694 A24 1.84398 -0.00036 0.00014 0.00698 0.01106 1.85504 A25 2.14974 -0.00608 0.00971 -0.00365 -0.00052 2.14923 A26 1.99243 0.00092 -0.00059 0.00296 0.00136 1.99379 A27 2.11099 0.00612 0.00317 0.01623 0.01830 2.12929 A28 2.06420 -0.00052 0.02084 0.02378 0.03572 2.09992 A29 2.01064 -0.00134 -0.00075 0.01694 0.00680 2.01744 A30 2.06905 0.00623 0.01173 0.03562 0.04003 2.10908 D1 0.75748 -0.00482 -0.01973 -0.04011 -0.05725 0.70023 D2 2.91320 -0.00475 -0.01955 -0.04656 -0.06514 2.84807 D3 -1.38445 -0.00462 -0.01921 -0.04332 -0.06156 -1.44601 D4 2.97394 -0.00252 -0.00880 -0.03568 -0.04245 2.93149 D5 -1.15352 -0.00245 -0.00861 -0.04212 -0.05034 -1.20386 D6 0.83202 -0.00232 -0.00827 -0.03888 -0.04677 0.78525 D7 -1.31083 -0.00195 -0.00818 -0.02938 -0.03565 -1.34648 D8 0.84490 -0.00188 -0.00800 -0.03582 -0.04354 0.80136 D9 2.83043 -0.00175 -0.00766 -0.03259 -0.03997 2.79047 D10 -0.67229 0.00484 0.02847 0.06028 0.09143 -0.58087 D11 3.01886 -0.00497 -0.01983 -0.08767 -0.10565 2.91321 D12 -2.85968 0.00351 0.02171 0.05744 0.08090 -2.77878 D13 0.83147 -0.00630 -0.02659 -0.09051 -0.11617 0.71530 D14 1.43242 0.00316 0.02104 0.05165 0.07460 1.50703 D15 -1.15961 -0.00665 -0.02726 -0.09630 -0.12247 -1.28208 D16 -0.71124 0.00564 0.00842 0.05890 0.06920 -0.64204 D17 1.97436 -0.00801 -0.02936 -0.11606 -0.14975 1.82462 D18 -2.37411 -0.01241 -0.04003 -0.12523 -0.16529 -2.53939 D19 -2.82805 0.00693 0.01405 0.06261 0.07974 -2.74831 D20 -0.14244 -0.00671 -0.02372 -0.11235 -0.13921 -0.28165 D21 1.79227 -0.01111 -0.03440 -0.12153 -0.15474 1.63753 D22 1.45926 0.00668 0.01183 0.05949 0.07430 1.53356 D23 -2.13832 -0.00697 -0.02594 -0.11547 -0.14465 -2.28297 D24 -0.20360 -0.01137 -0.03661 -0.12465 -0.16018 -0.36379 D25 0.57556 -0.00779 -0.02568 -0.10655 -0.13535 0.44020 D26 2.61955 -0.00246 -0.00566 -0.04617 -0.05119 2.56835 D27 -1.69093 -0.00004 -0.00378 -0.01879 -0.02634 -1.71726 D28 -2.04002 -0.00024 0.00175 0.05580 0.04669 -1.99333 D29 0.00397 0.00508 0.02177 0.11617 0.13085 0.13482 D30 1.97669 0.00750 0.02365 0.14355 0.15570 2.13239 D31 2.43390 -0.00611 -0.02196 -0.04517 -0.05923 2.37468 D32 -1.80529 -0.00078 -0.00195 0.01521 0.02493 -1.78036 D33 0.16742 0.00164 -0.00006 0.04259 0.04979 0.21721 D34 -0.52941 0.01263 0.05381 0.15629 0.20740 -0.32201 D35 2.87139 0.00753 0.01610 0.08802 0.10353 2.97492 D36 -2.51353 0.00069 0.01974 0.05198 0.06979 -2.44373 D37 0.88728 -0.00442 -0.01797 -0.01629 -0.03408 0.85320 D38 1.75262 0.00214 0.01840 0.05701 0.07304 1.82566 D39 -1.12976 -0.00297 -0.01931 -0.01126 -0.03084 -1.16060 D40 0.56878 -0.00742 -0.05414 -0.11487 -0.17121 0.39757 D41 -3.14089 0.00023 -0.00985 0.03202 0.02575 -3.11513 D42 -2.84901 -0.00288 -0.01473 -0.04428 -0.06214 -2.91116 D43 -0.27549 0.00477 0.02956 0.10261 0.13482 -0.14067 Item Value Threshold Converged? Maximum Force 0.056678 0.000450 NO RMS Force 0.008061 0.000300 NO Maximum Displacement 0.255216 0.001800 NO RMS Displacement 0.053067 0.001200 NO Predicted change in Energy=-2.871021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277077 1.565947 -0.011592 2 6 0 -1.191403 0.342985 0.094018 3 6 0 -2.600069 0.535338 -0.484405 4 6 0 -3.208031 1.935214 -0.265057 5 6 0 -2.252329 3.055737 -0.080645 6 6 0 -0.954515 2.873391 0.261726 7 1 0 0.622165 1.405287 0.615947 8 1 0 -0.664804 -0.487098 -0.419250 9 1 0 -2.748634 0.055068 -1.434049 10 1 0 -3.855537 2.166399 -1.150136 11 1 0 -2.713573 4.044427 -0.093064 12 1 0 -0.290195 3.726321 0.411547 13 1 0 -3.875676 1.885224 0.598279 14 1 0 -3.268290 -0.090178 0.202944 15 1 0 -1.296619 0.012947 1.146188 16 1 0 0.100220 1.650548 -1.056815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530615 0.000000 3 C 2.584956 1.534898 0.000000 4 C 2.964978 2.594400 1.541877 0.000000 5 C 2.475048 2.918063 2.576113 1.484232 0.000000 6 C 1.497677 2.546997 2.954835 2.497200 1.354544 7 H 1.108266 2.165623 3.514311 3.965778 3.387026 8 H 2.128735 1.108959 2.189719 3.515590 3.896995 9 H 3.227187 2.200649 1.074503 2.261093 3.328970 10 H 3.802920 3.459822 2.163275 1.120748 2.122501 11 H 3.476495 4.006579 3.532667 2.173212 1.091058 12 H 2.201462 3.515674 4.039879 3.489932 2.131175 13 H 3.663849 3.136574 2.149783 1.092519 2.113361 14 H 3.425804 2.124371 1.144656 2.079632 3.318039 15 H 2.189002 1.107726 2.151907 3.056177 3.417174 16 H 1.114451 2.168508 2.977064 3.413567 2.908943 6 7 8 9 10 6 C 0.000000 7 H 2.183283 0.000000 8 H 3.441010 2.511781 0.000000 9 H 3.746661 4.169876 2.380359 0.000000 10 H 3.302896 4.873209 4.213789 2.400742 0.000000 11 H 2.142775 4.312182 4.983831 4.208855 2.438949 12 H 1.091447 2.502275 4.310853 4.788345 4.193313 13 H 3.102083 4.523409 4.119827 2.958049 1.770995 14 H 3.760286 4.188392 2.706069 1.723626 2.695891 15 H 3.013545 2.429301 1.760634 2.961038 4.056911 16 H 2.084793 1.769382 2.358237 3.286919 3.990342 11 12 13 14 15 11 H 0.000000 12 H 2.495714 0.000000 13 H 2.547665 4.034870 0.000000 14 H 4.182140 4.845434 2.104144 0.000000 15 H 4.449308 3.916853 3.233753 2.188111 0.000000 16 H 3.817972 2.572420 4.313022 3.995495 3.079954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467270 -0.181143 -0.152409 2 6 0 0.519332 -1.332184 0.192988 3 6 0 -0.952822 -1.089402 -0.167198 4 6 0 -1.442089 0.358662 0.035560 5 6 0 -0.411374 1.425034 -0.022960 6 6 0 0.913510 1.183119 0.121773 7 1 0 2.447273 -0.356025 0.334689 8 1 0 0.910430 -2.227999 -0.330794 9 1 0 -1.279755 -1.623355 -1.040448 10 1 0 -2.212486 0.569714 -0.750584 11 1 0 -0.815672 2.438287 -0.039371 12 1 0 1.637414 1.999566 0.096575 13 1 0 -1.961297 0.411598 0.995362 14 1 0 -1.531710 -1.621507 0.664662 15 1 0 0.570301 -1.581423 1.271106 16 1 0 1.672534 -0.193370 -1.247725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029475 4.5503308 2.4618725 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 145.8541955231 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.927284 -0.005396 0.001098 -0.374319 Ang= -43.97 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) = 0.103315081912E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000697834 0.001399622 0.004415635 2 6 0.003450267 -0.001022397 -0.004894370 3 6 -0.012559056 -0.009675968 0.041208704 4 6 0.001096145 -0.003981504 -0.029321074 5 6 0.020385102 0.001656578 0.022449715 6 6 -0.015282425 0.007007919 -0.028235114 7 1 -0.001841150 0.002362552 0.001198976 8 1 -0.003580621 -0.002421840 -0.000544166 9 1 0.003089000 0.007449839 -0.014387495 10 1 0.000480678 -0.000637175 0.003229396 11 1 0.002193476 -0.000407496 0.000615178 12 1 -0.001744348 -0.002837558 0.006297685 13 1 -0.005156080 0.001836678 0.007271127 14 1 0.005101097 -0.002334819 -0.009338001 15 1 0.002121825 0.003441987 0.000920185 16 1 0.001548257 -0.001836419 -0.000886382 ------------------------------------------------------------------- Cartesian Forces: Max 0.041208704 RMS 0.010686022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021046642 RMS 0.003663924 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.46D-02 DEPred=-2.87D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 1.4270D+00 2.1880D+00 Trust test= 8.58D-01 RLast= 7.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00401 0.00416 0.00733 0.00945 Eigenvalues --- 0.02085 0.02568 0.03502 0.03776 0.04771 Eigenvalues --- 0.05000 0.05508 0.05746 0.06709 0.08724 Eigenvalues --- 0.09266 0.09683 0.09859 0.10224 0.11993 Eigenvalues --- 0.12351 0.14678 0.15662 0.15857 0.18902 Eigenvalues --- 0.19323 0.22040 0.28072 0.28284 0.31169 Eigenvalues --- 0.32292 0.32344 0.32366 0.32371 0.32460 Eigenvalues --- 0.32643 0.32668 0.32669 0.34003 0.34741 Eigenvalues --- 0.35344 0.63481 RFO step: Lambda=-1.46620525D-02 EMin= 3.28147906D-03 Quartic linear search produced a step of 0.43582. Iteration 1 RMS(Cart)= 0.05361382 RMS(Int)= 0.00700926 Iteration 2 RMS(Cart)= 0.00467584 RMS(Int)= 0.00398542 Iteration 3 RMS(Cart)= 0.00003917 RMS(Int)= 0.00398518 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00398518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89244 0.00203 -0.00399 0.00977 0.00691 2.89935 R2 2.83020 -0.00143 -0.00581 -0.00171 -0.00753 2.82267 R3 2.09432 -0.00116 -0.00334 -0.00317 -0.00651 2.08781 R4 2.10601 0.00122 -0.00021 0.00476 0.00455 2.11056 R5 2.90054 -0.00018 -0.00040 0.00228 0.00343 2.90397 R6 2.09563 0.00036 -0.00108 0.00180 0.00071 2.09634 R7 2.09330 -0.00035 -0.00208 -0.00057 -0.00265 2.09065 R8 2.91373 0.00025 -0.02393 0.02739 0.00340 2.91713 R9 2.03052 0.00896 -0.00174 0.03565 0.03391 2.06442 R10 2.16309 -0.00731 0.00477 -0.02987 -0.02511 2.13798 R11 2.80479 0.00850 -0.01165 0.04393 0.03086 2.83565 R12 2.11791 -0.00296 -0.00003 -0.01118 -0.01121 2.10670 R13 2.06456 0.00881 0.00068 0.03446 0.03514 2.09970 R14 2.55972 -0.02105 0.04318 -0.09585 -0.05409 2.50562 R15 2.06180 -0.00130 0.00036 -0.00372 -0.00336 2.05844 R16 2.06254 -0.00241 0.00035 -0.00782 -0.00747 2.05507 A1 1.99843 0.00079 -0.00228 0.00440 0.00222 2.00066 A2 1.90689 0.00032 0.00147 0.00243 0.00494 1.91183 A3 1.90456 -0.00048 -0.00196 0.00024 -0.00310 1.90146 A4 1.97168 -0.00084 0.00517 -0.02957 -0.02625 1.94543 A5 1.83177 -0.00012 -0.00517 0.02258 0.01919 1.85096 A6 1.84146 0.00026 0.00271 0.00138 0.00420 1.84566 A7 2.00656 -0.00168 0.00462 -0.00664 -0.00081 2.00575 A8 1.85717 0.00167 -0.00466 0.02496 0.02070 1.87787 A9 1.93942 -0.00038 -0.00014 -0.01652 -0.01775 1.92167 A10 1.93391 -0.00049 -0.00234 -0.01861 -0.02309 1.91082 A11 1.88401 0.00080 -0.00113 0.01173 0.01200 1.89600 A12 1.83559 0.00021 0.00356 0.00554 0.00938 1.84497 A13 2.00649 -0.00036 0.02426 -0.00618 0.01012 2.01661 A14 1.98661 0.00138 -0.00599 -0.02827 -0.04970 1.93691 A15 1.81418 0.00078 -0.01307 0.05547 0.03242 1.84660 A16 2.06805 -0.00515 -0.06566 -0.05011 -0.12028 1.94777 A17 1.75232 0.00474 0.08693 0.04055 0.12788 1.88020 A18 1.77801 0.00041 0.00294 0.02844 0.04307 1.82108 A19 2.03667 -0.00177 0.00796 -0.00817 -0.00290 2.03377 A20 1.87836 0.00281 0.04206 -0.00064 0.03992 1.91829 A21 1.88792 0.00012 -0.03731 0.02998 -0.00595 1.88197 A22 1.89062 0.00086 0.00154 0.00282 0.00351 1.89413 A23 1.90694 -0.00110 -0.01489 -0.01104 -0.02756 1.87938 A24 1.85504 -0.00082 0.00482 -0.01386 -0.00800 1.84704 A25 2.14923 0.00246 -0.00022 0.01964 0.01426 2.16349 A26 1.99379 0.00070 0.00059 0.00674 0.00604 1.99983 A27 2.12929 -0.00277 0.00798 -0.01686 -0.01032 2.11897 A28 2.09992 0.00300 0.01557 0.03118 0.03512 2.13504 A29 2.01744 -0.00095 0.00296 0.00604 -0.00319 2.01425 A30 2.10908 -0.00057 0.01745 0.01346 0.01917 2.12825 D1 0.70023 -0.00175 -0.02495 -0.00521 -0.02645 0.67378 D2 2.84807 -0.00223 -0.02839 -0.01477 -0.04119 2.80688 D3 -1.44601 -0.00124 -0.02683 -0.00258 -0.02766 -1.47367 D4 2.93149 -0.00199 -0.01850 -0.03977 -0.05602 2.87546 D5 -1.20386 -0.00247 -0.02194 -0.04933 -0.07076 -1.27462 D6 0.78525 -0.00148 -0.02038 -0.03714 -0.05724 0.72801 D7 -1.34648 -0.00177 -0.01554 -0.03667 -0.05002 -1.39650 D8 0.80136 -0.00225 -0.01897 -0.04623 -0.06476 0.73659 D9 2.79047 -0.00126 -0.01742 -0.03404 -0.05124 2.73923 D10 -0.58087 0.00151 0.03985 0.06773 0.10943 -0.47144 D11 2.91321 -0.00273 -0.04604 -0.08616 -0.13105 2.78216 D12 -2.77878 0.00113 0.03526 0.08631 0.12318 -2.65560 D13 0.71530 -0.00312 -0.05063 -0.06758 -0.11730 0.59800 D14 1.50703 0.00130 0.03251 0.08578 0.12005 1.62708 D15 -1.28208 -0.00295 -0.05338 -0.06810 -0.12043 -1.40251 D16 -0.64204 0.00247 0.03016 -0.01057 0.02103 -0.62101 D17 1.82462 -0.00493 -0.06526 -0.14018 -0.20586 1.61875 D18 -2.53939 -0.00343 -0.07203 -0.08776 -0.15992 -2.69931 D19 -2.74831 0.00185 0.03475 -0.02439 0.01209 -2.73622 D20 -0.28165 -0.00555 -0.06067 -0.15400 -0.21481 -0.49646 D21 1.63753 -0.00405 -0.06744 -0.10158 -0.16886 1.46867 D22 1.53356 0.00140 0.03238 -0.02777 0.00655 1.54011 D23 -2.28297 -0.00600 -0.06304 -0.15738 -0.22034 -2.50331 D24 -0.36379 -0.00449 -0.06981 -0.10497 -0.17439 -0.53818 D25 0.44020 -0.00415 -0.05899 -0.03641 -0.09634 0.34386 D26 2.56835 -0.00202 -0.02231 -0.03883 -0.06115 2.50721 D27 -1.71726 -0.00150 -0.01148 -0.04037 -0.05315 -1.77041 D28 -1.99333 0.00085 0.02035 0.08965 0.10280 -1.89052 D29 0.13482 0.00298 0.05703 0.08723 0.13800 0.27282 D30 2.13239 0.00351 0.06786 0.08569 0.14600 2.27839 D31 2.37468 -0.00069 -0.02581 0.04891 0.02887 2.40354 D32 -1.78036 0.00144 0.01087 0.04649 0.06406 -1.71630 D33 0.21721 0.00197 0.02170 0.04496 0.07206 0.28927 D34 -0.32201 0.00521 0.09039 0.10773 0.19509 -0.12692 D35 2.97492 0.00270 0.04512 0.04195 0.08497 3.05989 D36 -2.44373 0.00206 0.03042 0.11204 0.14113 -2.30261 D37 0.85320 -0.00046 -0.01485 0.04626 0.03101 0.88420 D38 1.82566 0.00315 0.03183 0.13281 0.16307 1.98872 D39 -1.16060 0.00064 -0.01344 0.06703 0.05295 -1.10765 D40 0.39757 -0.00404 -0.07462 -0.12429 -0.20123 0.19634 D41 -3.11513 0.00041 0.01122 0.03650 0.05062 -3.06451 D42 -2.91116 -0.00099 -0.02708 -0.05114 -0.08228 -2.99344 D43 -0.14067 0.00346 0.05876 0.10965 0.16957 0.02890 Item Value Threshold Converged? Maximum Force 0.021047 0.000450 NO RMS Force 0.003664 0.000300 NO Maximum Displacement 0.210267 0.001800 NO RMS Displacement 0.054586 0.001200 NO Predicted change in Energy=-1.127543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279799 1.563295 -0.042074 2 6 0 -1.194134 0.342303 0.122705 3 6 0 -2.616901 0.519447 -0.430332 4 6 0 -3.220960 1.931360 -0.273625 5 6 0 -2.251546 3.053143 -0.042280 6 6 0 -0.954274 2.879132 0.169533 7 1 0 0.605065 1.453023 0.610217 8 1 0 -0.704207 -0.514322 -0.384042 9 1 0 -2.682230 0.166336 -1.462070 10 1 0 -3.843253 2.179102 -1.164799 11 1 0 -2.703068 4.044091 -0.016199 12 1 0 -0.292969 3.710171 0.403408 13 1 0 -3.921761 1.907819 0.588289 14 1 0 -3.266223 -0.199813 0.153655 15 1 0 -1.262456 0.059685 1.190138 16 1 0 0.114348 1.582785 -1.086889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534269 0.000000 3 C 2.588901 1.536716 0.000000 4 C 2.973132 2.605802 1.543679 0.000000 5 C 2.471322 2.914446 2.589148 1.500561 0.000000 6 C 1.493694 2.548573 2.948267 2.496503 1.325918 7 H 1.104820 2.169904 3.512175 3.955812 3.338617 8 H 2.147919 1.109336 2.174676 3.511067 3.903571 9 H 3.120827 2.181033 1.092446 2.194981 3.245759 10 H 3.786547 3.471214 2.190397 1.114817 2.134837 11 H 3.468033 3.999926 3.549936 2.190459 1.089279 12 H 2.192648 3.497632 4.034415 3.492231 2.113374 13 H 3.712134 3.179239 2.160516 1.111113 2.121085 14 H 3.473555 2.142056 1.131368 2.174054 3.413163 15 H 2.178257 1.106325 2.161441 3.079206 3.384959 16 H 1.116858 2.171184 3.003577 3.450678 2.974998 6 7 8 9 10 6 C 0.000000 7 H 2.158594 0.000000 8 H 3.447391 2.563824 0.000000 9 H 3.606553 4.093440 2.353298 0.000000 10 H 3.258325 4.844111 4.209243 2.342557 0.000000 11 H 2.109480 4.248503 4.990980 4.138594 2.469309 12 H 1.087496 2.438022 4.316890 4.663405 4.172285 13 H 3.150363 4.549668 4.143048 2.961954 1.775690 14 H 3.850359 4.234051 2.636657 1.756610 2.780381 15 H 3.014281 2.401111 1.766117 3.010206 4.086340 16 H 2.097871 1.771387 2.358364 3.157204 4.003032 11 12 13 14 15 11 H 0.000000 12 H 2.469038 0.000000 13 H 2.532642 4.055957 0.000000 14 H 4.284473 4.918393 2.249611 0.000000 15 H 4.405236 3.858095 3.293892 2.270842 0.000000 16 H 3.891302 2.629195 4.382013 4.018067 3.065987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471071 -0.138710 -0.158054 2 6 0 0.559947 -1.315865 0.213615 3 6 0 -0.922911 -1.124088 -0.141138 4 6 0 -1.462585 0.314373 0.008947 5 6 0 -0.442238 1.414485 0.027053 6 6 0 0.867274 1.209591 0.062475 7 1 0 2.437840 -0.239559 0.367127 8 1 0 0.950019 -2.217517 -0.301647 9 1 0 -1.145362 -1.536123 -1.128144 10 1 0 -2.200691 0.529104 -0.798460 11 1 0 -0.860393 2.419960 0.053448 12 1 0 1.575951 2.030260 0.145716 13 1 0 -2.031917 0.366450 0.961691 14 1 0 -1.498820 -1.784515 0.574516 15 1 0 0.639484 -1.531364 1.295830 16 1 0 1.710542 -0.195410 -1.247462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919447 4.5485583 2.4595474 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 145.8109439538 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.001136 0.002740 -0.014813 Ang= -1.73 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) = -0.272187091014E-03 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001432900 -0.002091415 -0.003196213 2 6 0.000713056 0.001113945 -0.001374270 3 6 -0.005388255 -0.003430482 0.013624442 4 6 0.000425328 -0.001904594 -0.003263372 5 6 -0.013641794 -0.001125551 0.001520875 6 6 0.011179930 -0.000546200 -0.002901920 7 1 0.000254925 0.000380302 0.001378117 8 1 -0.001804717 -0.001035123 0.000752769 9 1 0.001838917 0.002711069 -0.005896607 10 1 0.001754296 -0.002410166 0.001780675 11 1 -0.001340744 -0.000005663 0.001448894 12 1 0.000863475 0.000382018 0.000691685 13 1 -0.000661839 0.001298409 0.000096499 14 1 0.002876198 0.005727988 -0.006413256 15 1 0.000773486 0.002158771 0.000936978 16 1 0.000724837 -0.001223307 0.000814704 ------------------------------------------------------------------- Cartesian Forces: Max 0.013641794 RMS 0.003946390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012733703 RMS 0.002095031 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.06D-02 DEPred=-1.13D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 2.4000D+00 2.3902D+00 Trust test= 9.40D-01 RLast= 7.97D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00375 0.00397 0.00668 0.00860 Eigenvalues --- 0.02089 0.02575 0.03497 0.03825 0.04698 Eigenvalues --- 0.04978 0.05458 0.05705 0.06858 0.08701 Eigenvalues --- 0.08974 0.09640 0.09889 0.10092 0.12125 Eigenvalues --- 0.12275 0.15276 0.16014 0.16413 0.19656 Eigenvalues --- 0.20094 0.22020 0.28059 0.28245 0.31416 Eigenvalues --- 0.31719 0.32363 0.32366 0.32399 0.32582 Eigenvalues --- 0.32664 0.32669 0.32863 0.34019 0.34743 Eigenvalues --- 0.35379 0.68311 RFO step: Lambda=-4.36788217D-03 EMin= 3.03952089D-03 Quartic linear search produced a step of 0.26349. Iteration 1 RMS(Cart)= 0.07003365 RMS(Int)= 0.00327356 Iteration 2 RMS(Cart)= 0.00355730 RMS(Int)= 0.00127879 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00127877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89935 -0.00058 0.00182 -0.00717 -0.00464 2.89471 R2 2.82267 0.00146 -0.00198 0.00533 0.00325 2.82592 R3 2.08781 0.00098 -0.00172 0.00471 0.00300 2.09080 R4 2.11056 -0.00053 0.00120 -0.00233 -0.00113 2.10942 R5 2.90397 0.00054 0.00090 -0.00563 -0.00445 2.89952 R6 2.09634 -0.00034 0.00019 -0.00108 -0.00089 2.09545 R7 2.09065 0.00030 -0.00070 0.00173 0.00103 2.09168 R8 2.91713 -0.00488 0.00090 -0.03714 -0.03618 2.88095 R9 2.06442 0.00458 0.00893 0.01380 0.02274 2.08716 R10 2.13798 -0.00860 -0.00662 -0.03116 -0.03778 2.10020 R11 2.83565 -0.00281 0.00813 -0.01590 -0.00828 2.82737 R12 2.10670 -0.00294 -0.00295 -0.01084 -0.01380 2.09290 R13 2.09970 0.00046 0.00926 -0.00216 0.00710 2.10680 R14 2.50562 0.01273 -0.01425 0.03138 0.01658 2.52220 R15 2.05844 0.00059 -0.00089 -0.00106 -0.00194 2.05650 R16 2.05507 0.00097 -0.00197 0.00082 -0.00115 2.05392 A1 2.00066 -0.00218 0.00059 -0.01915 -0.02017 1.98048 A2 1.91183 0.00087 0.00130 0.00108 0.00237 1.91420 A3 1.90146 -0.00007 -0.00082 0.00229 0.00202 1.90348 A4 1.94543 0.00024 -0.00692 -0.00881 -0.01533 1.93010 A5 1.85096 0.00157 0.00506 0.02532 0.03083 1.88179 A6 1.84566 -0.00029 0.00111 0.00195 0.00299 1.84865 A7 2.00575 0.00113 -0.00021 -0.01217 -0.01340 1.99235 A8 1.87787 0.00006 0.00545 0.01029 0.01588 1.89375 A9 1.92167 -0.00073 -0.00468 -0.00495 -0.00920 1.91247 A10 1.91082 -0.00097 -0.00608 -0.00872 -0.01435 1.89647 A11 1.89600 0.00008 0.00316 0.01153 0.01487 1.91087 A12 1.84497 0.00036 0.00247 0.00523 0.00765 1.85263 A13 2.01661 0.00273 0.00267 -0.00654 -0.00778 2.00883 A14 1.93691 -0.00139 -0.01310 -0.00796 -0.02440 1.91252 A15 1.84660 0.00147 0.00854 0.03383 0.04197 1.88857 A16 1.94777 -0.00128 -0.03169 0.00125 -0.03185 1.91593 A17 1.88020 -0.00267 0.03369 -0.03348 0.00030 1.88050 A18 1.82108 0.00109 0.01135 0.01619 0.02936 1.85045 A19 2.03377 -0.00037 -0.00076 -0.00647 -0.00982 2.02396 A20 1.91829 -0.00064 0.01052 -0.02491 -0.01425 1.90404 A21 1.88197 0.00042 -0.00157 0.01710 0.01671 1.89868 A22 1.89413 0.00088 0.00092 0.00524 0.00716 1.90129 A23 1.87938 -0.00019 -0.00726 0.00848 0.00149 1.88088 A24 1.84704 -0.00009 -0.00211 0.00219 -0.00018 1.84686 A25 2.16349 -0.00062 0.00376 0.00326 0.00342 2.16691 A26 1.99983 -0.00068 0.00159 -0.00452 -0.00210 1.99773 A27 2.11897 0.00133 -0.00272 0.00144 -0.00047 2.11849 A28 2.13504 -0.00087 0.00925 0.00272 0.00485 2.13988 A29 2.01425 0.00004 -0.00084 0.00641 0.00223 2.01648 A30 2.12825 0.00091 0.00505 -0.00318 -0.00147 2.12678 D1 0.67378 0.00030 -0.00697 0.05757 0.05049 0.72427 D2 2.80688 -0.00015 -0.01085 0.04591 0.03485 2.84173 D3 -1.47367 -0.00007 -0.00729 0.05518 0.04782 -1.42586 D4 2.87546 -0.00035 -0.01476 0.03179 0.01688 2.89234 D5 -1.27462 -0.00080 -0.01865 0.02013 0.00124 -1.27339 D6 0.72801 -0.00072 -0.01508 0.02940 0.01421 0.74222 D7 -1.39650 -0.00026 -0.01318 0.03598 0.02289 -1.37362 D8 0.73659 -0.00071 -0.01706 0.02432 0.00725 0.74384 D9 2.73923 -0.00063 -0.01350 0.03359 0.02022 2.75945 D10 -0.47144 0.00060 0.02883 0.06607 0.09505 -0.37639 D11 2.78216 -0.00025 -0.03453 0.00750 -0.02706 2.75509 D12 -2.65560 0.00097 0.03246 0.08736 0.11979 -2.53581 D13 0.59800 0.00011 -0.03091 0.02879 -0.00233 0.59567 D14 1.62708 0.00031 0.03163 0.07514 0.10667 1.73375 D15 -1.40251 -0.00055 -0.03173 0.01656 -0.01544 -1.41795 D16 -0.62101 -0.00147 0.00554 -0.12105 -0.11550 -0.73651 D17 1.61875 -0.00217 -0.05424 -0.13221 -0.18632 1.43243 D18 -2.69931 -0.00076 -0.04214 -0.09898 -0.14126 -2.84057 D19 -2.73622 -0.00160 0.00318 -0.11940 -0.11624 -2.85246 D20 -0.49646 -0.00230 -0.05660 -0.13056 -0.18706 -0.68352 D21 1.46867 -0.00088 -0.04449 -0.09733 -0.14201 1.32666 D22 1.54011 -0.00155 0.00173 -0.12724 -0.12563 1.41448 D23 -2.50331 -0.00225 -0.05806 -0.13840 -0.19646 -2.69977 D24 -0.53818 -0.00084 -0.04595 -0.10517 -0.15140 -0.68958 D25 0.34386 -0.00051 -0.02539 0.06165 0.03586 0.37972 D26 2.50721 -0.00014 -0.01611 0.04271 0.02630 2.53351 D27 -1.77041 -0.00035 -0.01400 0.04166 0.02764 -1.74277 D28 -1.89052 0.00023 0.02709 0.07748 0.10310 -1.78742 D29 0.27282 0.00060 0.03636 0.05854 0.09354 0.36636 D30 2.27839 0.00040 0.03847 0.05749 0.09488 2.37327 D31 2.40354 0.00113 0.00761 0.07671 0.08466 2.48820 D32 -1.71630 0.00150 0.01688 0.05777 0.07509 -1.64120 D33 0.28927 0.00130 0.01899 0.05672 0.07643 0.36570 D34 -0.12692 0.00159 0.05140 0.06226 0.11275 -0.01417 D35 3.05989 0.00085 0.02239 0.05760 0.07916 3.13906 D36 -2.30261 0.00199 0.03718 0.09629 0.13322 -2.16938 D37 0.88420 0.00126 0.00817 0.09164 0.09964 0.98384 D38 1.98872 0.00175 0.04297 0.08680 0.12905 2.11778 D39 -1.10765 0.00101 0.01395 0.08214 0.09547 -1.01218 D40 0.19634 -0.00113 -0.05302 -0.12764 -0.18136 0.01498 D41 -3.06451 -0.00028 0.01334 -0.06464 -0.05136 -3.11587 D42 -2.99344 -0.00040 -0.02168 -0.12282 -0.14558 -3.13902 D43 0.02890 0.00045 0.04468 -0.05982 -0.01559 0.01332 Item Value Threshold Converged? Maximum Force 0.012734 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.275035 0.001800 NO RMS Displacement 0.070230 0.001200 NO Predicted change in Energy=-3.362910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272421 1.550389 -0.075913 2 6 0 -1.206899 0.359915 0.160666 3 6 0 -2.607905 0.532291 -0.440779 4 6 0 -3.225311 1.913947 -0.256289 5 6 0 -2.264801 3.031185 0.004006 6 6 0 -0.942207 2.876493 0.094674 7 1 0 0.608034 1.470801 0.589367 8 1 0 -0.741290 -0.545640 -0.278373 9 1 0 -2.584160 0.273948 -1.514356 10 1 0 -3.831656 2.161973 -1.149274 11 1 0 -2.731189 4.006410 0.129343 12 1 0 -0.280303 3.711653 0.308493 13 1 0 -3.942120 1.875889 0.596749 14 1 0 -3.284790 -0.207851 0.037948 15 1 0 -1.292779 0.166007 1.247029 16 1 0 0.125429 1.500149 -1.117654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531812 0.000000 3 C 2.573740 1.534362 0.000000 4 C 2.980650 2.581250 1.524533 0.000000 5 C 2.483692 2.877392 2.561255 1.496180 0.000000 6 C 1.495414 2.531320 2.925157 2.502446 1.334693 7 H 1.106406 2.170676 3.504893 3.950450 3.321240 8 H 2.157351 1.108863 2.161611 3.495771 3.898013 9 H 3.007085 2.170239 1.104479 2.164118 3.163823 10 H 3.767531 3.442776 2.157637 1.107517 2.130873 11 H 3.481337 3.952387 3.522747 2.184324 1.088251 12 H 2.195197 3.480601 4.010921 3.496255 2.119901 13 H 3.745012 3.157495 2.159132 1.114871 2.121191 14 H 3.489805 2.157556 1.111378 2.142928 3.396010 15 H 2.169752 1.106870 2.170810 3.008312 3.270960 16 H 1.116258 2.170100 2.977588 3.484342 3.052114 6 7 8 9 10 6 C 0.000000 7 H 2.150335 0.000000 8 H 3.448264 2.576758 0.000000 9 H 3.472496 4.006022 2.365491 0.000000 10 H 3.225966 4.817826 4.200000 2.292198 0.000000 11 H 2.116216 4.217979 4.984685 4.081010 2.499567 12 H 1.086889 2.426820 4.322206 4.521986 4.139891 13 H 3.201993 4.568157 4.107914 2.977758 1.772750 14 H 3.873511 4.275046 2.585257 1.769932 2.706404 15 H 2.966068 2.397520 1.771280 3.050338 4.021449 16 H 2.122242 1.774173 2.375046 3.000469 4.012174 11 12 13 14 15 11 H 0.000000 12 H 2.475038 0.000000 13 H 2.494783 4.106339 0.000000 14 H 4.251449 4.945973 2.255286 0.000000 15 H 4.250523 3.804940 3.219560 2.360033 0.000000 16 H 3.999577 2.662568 4.430047 3.985257 3.063164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480510 -0.111241 -0.162714 2 6 0 0.583738 -1.277383 0.264325 3 6 0 -0.881390 -1.133757 -0.168155 4 6 0 -1.472160 0.261281 0.002317 5 6 0 -0.487637 1.385939 0.068741 6 6 0 0.836082 1.227847 0.004079 7 1 0 2.437009 -0.154442 0.391702 8 1 0 0.991810 -2.212499 -0.169972 9 1 0 -0.991279 -1.460418 -1.217484 10 1 0 -2.185170 0.456029 -0.822476 11 1 0 -0.935594 2.370517 0.188035 12 1 0 1.518768 2.070188 0.079759 13 1 0 -2.077155 0.283036 0.938504 14 1 0 -1.492795 -1.836863 0.437639 15 1 0 0.633941 -1.400770 1.363150 16 1 0 1.745607 -0.230888 -1.240415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6665655 4.5322370 2.4908901 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 146.1195076475 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.002067 0.004781 -0.013754 Ang= 1.69 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) = -0.337365880233E-02 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001810226 0.000345627 -0.006070122 2 6 0.000128577 -0.002487429 0.000908912 3 6 0.001827060 -0.006758895 0.000825531 4 6 -0.004158057 0.005838111 0.004374012 5 6 0.000188252 0.001194130 -0.000584936 6 6 -0.000375537 -0.000766781 0.002947507 7 1 0.000311109 0.000104574 0.000491050 8 1 -0.000327312 -0.000749323 0.001462230 9 1 0.001138633 0.000518253 -0.001307931 10 1 -0.001323848 0.000817430 -0.001048573 11 1 -0.000470302 0.000778825 -0.000116791 12 1 0.000634801 0.000520588 -0.000801982 13 1 0.000022663 0.000797915 -0.000788320 14 1 0.000827799 -0.001524007 -0.002088406 15 1 -0.000352100 0.001216663 0.000284634 16 1 0.000118034 0.000154318 0.001513186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006758895 RMS 0.002058778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009531119 RMS 0.001223076 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.10D-03 DEPred=-3.36D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 4.0198D+00 2.0077D+00 Trust test= 9.22D-01 RLast= 6.69D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00366 0.00413 0.00651 0.00939 Eigenvalues --- 0.01923 0.02682 0.03615 0.03975 0.04714 Eigenvalues --- 0.05014 0.05474 0.05734 0.06842 0.08559 Eigenvalues --- 0.08876 0.09460 0.09650 0.09991 0.12053 Eigenvalues --- 0.12195 0.15810 0.16024 0.18912 0.20123 Eigenvalues --- 0.20779 0.22053 0.28006 0.28100 0.31479 Eigenvalues --- 0.31632 0.32363 0.32384 0.32410 0.32570 Eigenvalues --- 0.32663 0.32669 0.32992 0.34236 0.34741 Eigenvalues --- 0.36050 0.66771 RFO step: Lambda=-2.23803238D-03 EMin= 2.80088088D-03 Quartic linear search produced a step of 0.24237. Iteration 1 RMS(Cart)= 0.06174095 RMS(Int)= 0.00264194 Iteration 2 RMS(Cart)= 0.00285989 RMS(Int)= 0.00064926 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00064925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89471 0.00226 -0.00113 0.00555 0.00431 2.89902 R2 2.82592 0.00150 0.00079 0.00617 0.00702 2.83295 R3 2.09080 0.00054 0.00073 0.00254 0.00326 2.09407 R4 2.10942 -0.00138 -0.00027 -0.00497 -0.00525 2.10418 R5 2.89952 0.00094 -0.00108 -0.00106 -0.00264 2.89688 R6 2.09545 -0.00010 -0.00022 -0.00044 -0.00066 2.09479 R7 2.09168 0.00009 0.00025 0.00062 0.00087 2.09255 R8 2.88095 0.00953 -0.00877 0.06032 0.05151 2.93246 R9 2.08716 0.00117 0.00551 0.00658 0.01210 2.09926 R10 2.10020 -0.00039 -0.00916 -0.00678 -0.01594 2.08427 R11 2.82737 0.00112 -0.00201 0.00256 0.00086 2.82824 R12 2.09290 0.00175 -0.00334 0.00396 0.00061 2.09352 R13 2.10680 -0.00064 0.00172 -0.00212 -0.00040 2.10640 R14 2.52220 0.00139 0.00402 0.00374 0.00808 2.53029 R15 2.05650 0.00089 -0.00047 0.00167 0.00120 2.05769 R16 2.05392 0.00063 -0.00028 0.00111 0.00084 2.05476 A1 1.98048 0.00016 -0.00489 -0.01151 -0.01842 1.96206 A2 1.91420 -0.00010 0.00057 -0.00266 -0.00198 1.91222 A3 1.90348 0.00030 0.00049 0.01033 0.01143 1.91492 A4 1.93010 -0.00064 -0.00372 -0.01103 -0.01420 1.91590 A5 1.88179 0.00042 0.00747 0.01668 0.02462 1.90641 A6 1.84865 -0.00014 0.00073 -0.00034 0.00026 1.84891 A7 1.99235 -0.00056 -0.00325 -0.02065 -0.02642 1.96593 A8 1.89375 0.00019 0.00385 0.01264 0.01720 1.91095 A9 1.91247 0.00030 -0.00223 -0.00106 -0.00258 1.90989 A10 1.89647 0.00019 -0.00348 0.00530 0.00290 1.89938 A11 1.91087 0.00008 0.00360 0.00307 0.00706 1.91793 A12 1.85263 -0.00018 0.00185 0.00245 0.00390 1.85653 A13 2.00883 -0.00012 -0.00189 -0.01789 -0.02254 1.98629 A14 1.91252 -0.00046 -0.00591 -0.01443 -0.02079 1.89172 A15 1.88857 -0.00032 0.01017 0.01394 0.02527 1.91384 A16 1.91593 0.00035 -0.00772 -0.00293 -0.01095 1.90497 A17 1.88050 0.00086 0.00007 0.02199 0.02281 1.90331 A18 1.85045 -0.00032 0.00712 0.00189 0.00899 1.85944 A19 2.02396 -0.00125 -0.00238 -0.01583 -0.01980 2.00416 A20 1.90404 0.00076 -0.00345 0.00032 -0.00311 1.90092 A21 1.89868 0.00094 0.00405 0.01580 0.02062 1.91930 A22 1.90129 -0.00021 0.00174 -0.00347 -0.00113 1.90017 A23 1.88088 0.00037 0.00036 0.00723 0.00788 1.88876 A24 1.84686 -0.00058 -0.00004 -0.00293 -0.00315 1.84371 A25 2.16691 -0.00027 0.00083 -0.00159 -0.00238 2.16452 A26 1.99773 0.00001 -0.00051 0.00167 0.00120 1.99892 A27 2.11849 0.00026 -0.00011 0.00042 0.00037 2.11886 A28 2.13988 0.00147 0.00117 0.00630 0.00554 2.14542 A29 2.01648 -0.00095 0.00054 -0.00123 -0.00054 2.01594 A30 2.12678 -0.00052 -0.00036 -0.00476 -0.00497 2.12181 D1 0.72427 0.00081 0.01224 0.07337 0.08512 0.80939 D2 2.84173 0.00082 0.00845 0.07565 0.08354 2.92527 D3 -1.42586 0.00087 0.01159 0.08499 0.09642 -1.32943 D4 2.89234 0.00001 0.00409 0.04850 0.05229 2.94463 D5 -1.27339 0.00002 0.00030 0.05077 0.05072 -1.22267 D6 0.74222 0.00007 0.00344 0.06012 0.06360 0.80581 D7 -1.37362 -0.00004 0.00555 0.05242 0.05795 -1.31567 D8 0.74384 -0.00003 0.00176 0.05470 0.05638 0.80022 D9 2.75945 0.00002 0.00490 0.06404 0.06926 2.82870 D10 -0.37639 -0.00063 0.02304 -0.01133 0.01200 -0.36439 D11 2.75509 -0.00004 -0.00656 0.02314 0.01673 2.77182 D12 -2.53581 -0.00012 0.02903 0.00923 0.03826 -2.49755 D13 0.59567 0.00047 -0.00056 0.04370 0.04299 0.63866 D14 1.73375 0.00015 0.02585 0.00605 0.03174 1.76549 D15 -1.41795 0.00074 -0.00374 0.04052 0.03647 -1.38148 D16 -0.73651 -0.00054 -0.02799 -0.09342 -0.12132 -0.85783 D17 1.43243 -0.00053 -0.04516 -0.12241 -0.16741 1.26502 D18 -2.84057 -0.00133 -0.03424 -0.12019 -0.15425 -2.99482 D19 -2.85246 -0.00055 -0.02817 -0.09973 -0.12783 -2.98030 D20 -0.68352 -0.00055 -0.04534 -0.12872 -0.17392 -0.85744 D21 1.32666 -0.00135 -0.03442 -0.12650 -0.16077 1.16590 D22 1.41448 -0.00048 -0.03045 -0.10725 -0.13801 1.27647 D23 -2.69977 -0.00048 -0.04762 -0.13624 -0.18410 -2.88387 D24 -0.68958 -0.00128 -0.03669 -0.13403 -0.17094 -0.86052 D25 0.37972 0.00043 0.00869 0.05419 0.06233 0.44205 D26 2.53351 -0.00015 0.00637 0.03818 0.04418 2.57769 D27 -1.74277 0.00008 0.00670 0.04341 0.04997 -1.69280 D28 -1.78742 0.00085 0.02499 0.08930 0.11399 -1.67344 D29 0.36636 0.00027 0.02267 0.07329 0.09585 0.46221 D30 2.37327 0.00050 0.02300 0.07853 0.10163 2.47490 D31 2.48820 0.00058 0.02052 0.07658 0.09662 2.58482 D32 -1.64120 0.00000 0.01820 0.06057 0.07848 -1.56272 D33 0.36570 0.00023 0.01852 0.06581 0.08426 0.44997 D34 -0.01417 -0.00004 0.02733 0.00840 0.03528 0.02111 D35 3.13906 -0.00026 0.01919 -0.03995 -0.02102 3.11803 D36 -2.16938 0.00003 0.03229 0.02239 0.05444 -2.11494 D37 0.98384 -0.00019 0.02415 -0.02595 -0.00186 0.98198 D38 2.11778 0.00062 0.03128 0.02381 0.05460 2.17238 D39 -1.01218 0.00040 0.02314 -0.02453 -0.00170 -1.01389 D40 0.01498 0.00024 -0.04395 -0.03092 -0.07502 -0.06004 D41 -3.11587 -0.00039 -0.01245 -0.06757 -0.08006 3.08725 D42 -3.13902 0.00047 -0.03528 0.02063 -0.01500 3.12917 D43 0.01332 -0.00016 -0.00378 -0.01602 -0.02004 -0.00673 Item Value Threshold Converged? Maximum Force 0.009531 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.253844 0.001800 NO RMS Displacement 0.062188 0.001200 NO Predicted change in Energy=-1.475185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275038 1.535664 -0.105526 2 6 0 -1.217211 0.363295 0.196644 3 6 0 -2.591093 0.525024 -0.463861 4 6 0 -3.240595 1.914212 -0.226456 5 6 0 -2.272481 3.021766 0.049232 6 6 0 -0.942782 2.866102 0.071803 7 1 0 0.616587 1.473457 0.549527 8 1 0 -0.758320 -0.581070 -0.158882 9 1 0 -2.476597 0.358217 -1.556160 10 1 0 -3.848974 2.182369 -1.112616 11 1 0 -2.731854 3.998603 0.192185 12 1 0 -0.273522 3.708841 0.227273 13 1 0 -3.958010 1.858515 0.624824 14 1 0 -3.274016 -0.259236 -0.096381 15 1 0 -1.336035 0.259302 1.292658 16 1 0 0.105572 1.452496 -1.148628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534094 0.000000 3 C 2.552236 1.532964 0.000000 4 C 2.992064 2.584268 1.551791 0.000000 5 C 2.494439 2.864052 2.568754 1.496638 0.000000 6 C 1.499131 2.520900 2.912818 2.504994 1.338970 7 H 1.108133 2.172510 3.495095 3.959073 3.315761 8 H 2.171860 1.108515 2.162294 3.520325 3.913621 9 H 2.887488 2.158334 1.110879 2.184703 3.116640 10 H 3.769015 3.456786 2.179435 1.107842 2.130683 11 H 3.491510 3.938226 3.537790 2.186038 1.088884 12 H 2.198512 3.476228 3.998186 3.497153 2.121228 13 H 3.768545 3.151349 2.198157 1.114659 2.127315 14 H 3.495085 2.168838 1.102946 2.177594 3.433548 15 H 2.170193 1.107330 2.175118 2.945129 3.170844 16 H 1.113482 2.178502 2.932766 3.501488 3.090730 6 7 8 9 10 6 C 0.000000 7 H 2.144601 0.000000 8 H 3.459804 2.571633 0.000000 9 H 3.360408 3.904545 2.405644 0.000000 10 H 3.211898 4.817313 4.254215 2.325442 0.000000 11 H 2.120808 4.209051 4.999149 4.046515 2.499834 12 H 1.087331 2.427567 4.334453 4.388720 4.112089 13 H 3.226866 4.591392 4.099243 3.033508 1.770725 14 H 3.902650 4.307692 2.536968 1.774283 2.706427 15 H 2.905261 2.416433 1.773964 3.070250 3.974719 16 H 2.141677 1.773501 2.421012 2.833925 4.021498 11 12 13 14 15 11 H 0.000000 12 H 2.475599 0.000000 13 H 2.504119 4.142126 0.000000 14 H 4.301907 4.985314 2.339414 0.000000 15 H 4.140257 3.763416 3.142967 2.440099 0.000000 16 H 4.041216 2.669814 4.452268 3.931777 3.076007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482740 0.051327 -0.174597 2 6 0 0.721629 -1.189029 0.310866 3 6 0 -0.721996 -1.234073 -0.202840 4 6 0 -1.503494 0.089872 0.008081 5 6 0 -0.650043 1.316091 0.097134 6 6 0 0.684029 1.310159 -0.017133 7 1 0 2.437709 0.141404 0.380271 8 1 0 1.250197 -2.102992 -0.026914 9 1 0 -0.700816 -1.475937 -1.286863 10 1 0 -2.226665 0.216107 -0.821618 11 1 0 -1.204650 2.244798 0.221966 12 1 0 1.261321 2.231335 0.004265 13 1 0 -2.118511 0.025252 0.935466 14 1 0 -1.266252 -2.056103 0.291671 15 1 0 0.728570 -1.215582 1.417856 16 1 0 1.761904 -0.074365 -1.245163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6574614 4.5178546 2.5031588 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 146.0514895373 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998233 0.001431 0.003943 -0.059277 Ang= 6.81 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) = -0.457165941512E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691315 0.000801683 -0.002101381 2 6 -0.000665135 -0.001611654 0.001318971 3 6 -0.001390362 0.008273494 -0.002416107 4 6 0.001237852 -0.006931303 0.004089545 5 6 0.004987267 0.000060726 -0.004763820 6 6 -0.003982071 -0.000579696 0.001217320 7 1 0.000310413 -0.000304083 -0.000235281 8 1 0.000169098 0.000306754 0.001383564 9 1 -0.001186990 0.001092012 0.001592536 10 1 -0.000520083 -0.000215337 -0.000513285 11 1 -0.000078655 0.000139808 0.000669961 12 1 0.000427624 -0.000137457 0.000522931 13 1 0.001849512 -0.001516917 -0.001674987 14 1 -0.000585109 -0.000840803 -0.000211454 15 1 -0.000487505 0.000640942 -0.000196940 16 1 -0.000777170 0.000821831 0.001318428 ------------------------------------------------------------------- Cartesian Forces: Max 0.008273494 RMS 0.002237732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008462146 RMS 0.001180857 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.20D-03 DEPred=-1.48D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 4.0198D+00 1.8100D+00 Trust test= 8.12D-01 RLast= 6.03D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00412 0.00482 0.00705 0.00977 Eigenvalues --- 0.02042 0.02809 0.03723 0.04100 0.04721 Eigenvalues --- 0.05077 0.05466 0.05743 0.06870 0.08307 Eigenvalues --- 0.08623 0.09390 0.09485 0.09949 0.11895 Eigenvalues --- 0.12089 0.15925 0.16014 0.19104 0.19844 Eigenvalues --- 0.21925 0.27464 0.27868 0.28467 0.31463 Eigenvalues --- 0.31764 0.32171 0.32370 0.32437 0.32537 Eigenvalues --- 0.32669 0.32692 0.32835 0.34689 0.34747 Eigenvalues --- 0.37387 0.67706 RFO step: Lambda=-1.47035651D-03 EMin= 1.74634867D-03 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.04889312 RMS(Int)= 0.00154204 Iteration 2 RMS(Cart)= 0.00170449 RMS(Int)= 0.00051356 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00051356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89902 0.00058 0.00000 0.00484 0.00484 2.90386 R2 2.83295 -0.00146 0.00000 0.00205 0.00243 2.83538 R3 2.09407 0.00013 0.00000 0.00136 0.00136 2.09543 R4 2.10418 -0.00156 0.00000 -0.00663 -0.00663 2.09755 R5 2.89688 0.00036 0.00000 0.00021 -0.00029 2.89659 R6 2.09479 -0.00064 0.00000 -0.00194 -0.00194 2.09285 R7 2.09255 -0.00020 0.00000 -0.00038 -0.00038 2.09217 R8 2.93246 -0.00846 -0.00001 -0.02165 -0.02202 2.91044 R9 2.09926 -0.00185 0.00000 -0.00116 -0.00117 2.09809 R10 2.08427 0.00089 0.00000 -0.00065 -0.00065 2.08361 R11 2.82824 0.00084 0.00000 0.00611 0.00622 2.83446 R12 2.09352 0.00064 0.00000 0.00412 0.00412 2.09764 R13 2.10640 -0.00239 0.00000 -0.00682 -0.00682 2.09958 R14 2.53029 -0.00402 0.00000 -0.00205 -0.00161 2.52868 R15 2.05769 0.00025 0.00000 0.00280 0.00280 2.06049 R16 2.05476 0.00023 0.00000 0.00231 0.00231 2.05707 A1 1.96206 -0.00071 0.00000 -0.01477 -0.01504 1.94702 A2 1.91222 -0.00002 0.00000 -0.00157 -0.00168 1.91054 A3 1.91492 0.00073 0.00000 0.01234 0.01254 1.92745 A4 1.91590 0.00042 0.00000 -0.00185 -0.00163 1.91426 A5 1.90641 -0.00025 0.00000 0.00619 0.00610 1.91252 A6 1.84891 -0.00013 0.00000 0.00066 0.00062 1.84953 A7 1.96593 -0.00051 0.00000 -0.01915 -0.02039 1.94554 A8 1.91095 -0.00028 0.00000 0.01067 0.01110 1.92205 A9 1.90989 0.00049 0.00000 -0.00121 -0.00100 1.90889 A10 1.89938 0.00076 0.00000 0.01444 0.01510 1.91447 A11 1.91793 -0.00025 0.00000 -0.00371 -0.00371 1.91422 A12 1.85653 -0.00020 0.00000 0.00022 0.00004 1.85657 A13 1.98629 0.00010 0.00000 -0.01357 -0.01558 1.97072 A14 1.89172 0.00114 0.00000 0.00841 0.00871 1.90043 A15 1.91384 -0.00034 0.00000 0.00167 0.00242 1.91626 A16 1.90497 -0.00061 0.00000 -0.01398 -0.01339 1.89158 A17 1.90331 -0.00018 0.00000 0.01998 0.02064 1.92395 A18 1.85944 -0.00012 0.00000 -0.00210 -0.00235 1.85709 A19 2.00416 0.00059 0.00000 -0.01138 -0.01263 1.99153 A20 1.90092 -0.00053 0.00000 -0.00012 0.00016 1.90109 A21 1.91930 -0.00127 0.00000 -0.00027 0.00009 1.91940 A22 1.90017 -0.00019 0.00000 -0.00474 -0.00432 1.89584 A23 1.88876 0.00103 0.00000 0.01712 0.01743 1.90618 A24 1.84371 0.00036 0.00000 0.00029 0.00014 1.84385 A25 2.16452 0.00045 0.00000 -0.00015 -0.00243 2.16209 A26 1.99892 -0.00014 0.00000 0.00086 -0.00091 1.99802 A27 2.11886 -0.00026 0.00000 0.00382 0.00204 2.12090 A28 2.14542 -0.00031 0.00000 0.00269 0.00264 2.14806 A29 2.01594 -0.00024 0.00000 -0.00643 -0.00640 2.00954 A30 2.12181 0.00055 0.00000 0.00375 0.00377 2.12558 D1 0.80939 -0.00015 -0.00002 0.03786 0.03735 0.84674 D2 2.92527 0.00028 -0.00002 0.05096 0.05058 2.97585 D3 -1.32943 0.00017 -0.00002 0.05659 0.05639 -1.27304 D4 2.94463 -0.00011 -0.00001 0.02430 0.02404 2.96867 D5 -1.22267 0.00032 -0.00001 0.03740 0.03726 -1.18541 D6 0.80581 0.00021 -0.00001 0.04303 0.04308 0.84889 D7 -1.31567 0.00013 -0.00001 0.03123 0.03101 -1.28465 D8 0.80022 0.00056 -0.00001 0.04433 0.04424 0.84445 D9 2.82870 0.00045 -0.00001 0.04996 0.05005 2.87875 D10 -0.36439 -0.00020 0.00000 -0.02286 -0.02299 -0.38738 D11 2.77182 -0.00035 0.00000 -0.01952 -0.01954 2.75229 D12 -2.49755 0.00001 -0.00001 -0.00942 -0.00960 -2.50715 D13 0.63866 -0.00014 -0.00001 -0.00608 -0.00614 0.63252 D14 1.76549 0.00008 -0.00001 -0.01269 -0.01290 1.75260 D15 -1.38148 -0.00007 -0.00001 -0.00935 -0.00944 -1.39092 D16 -0.85783 -0.00068 0.00002 -0.09188 -0.09176 -0.94959 D17 1.26502 -0.00057 0.00003 -0.11266 -0.11279 1.15223 D18 -2.99482 -0.00027 0.00003 -0.10956 -0.10936 -3.10418 D19 -2.98030 -0.00053 0.00002 -0.10292 -0.10277 -3.08307 D20 -0.85744 -0.00042 0.00003 -0.12370 -0.12380 -0.98125 D21 1.16590 -0.00011 0.00003 -0.12060 -0.12037 1.04553 D22 1.27647 -0.00059 0.00003 -0.10935 -0.10937 1.16709 D23 -2.88387 -0.00047 0.00003 -0.13013 -0.13041 -3.01427 D24 -0.86052 -0.00017 0.00003 -0.12703 -0.12697 -0.98749 D25 0.44205 0.00112 -0.00001 0.11493 0.11473 0.55678 D26 2.57769 0.00088 -0.00001 0.10070 0.10056 2.67825 D27 -1.69280 0.00031 -0.00001 0.10082 0.10086 -1.59194 D28 -1.67344 0.00003 -0.00002 0.12343 0.12334 -1.55010 D29 0.46221 -0.00021 -0.00002 0.10919 0.10917 0.57137 D30 2.47490 -0.00078 -0.00002 0.10931 0.10947 2.58437 D31 2.58482 0.00061 -0.00002 0.12260 0.12229 2.70710 D32 -1.56272 0.00037 -0.00001 0.10836 0.10812 -1.45461 D33 0.44997 -0.00019 -0.00002 0.10848 0.10842 0.55839 D34 0.02111 -0.00095 -0.00001 -0.10153 -0.10134 -0.08023 D35 3.11803 0.00009 0.00000 0.01329 0.01334 3.13137 D36 -2.11494 -0.00052 -0.00001 -0.08979 -0.08966 -2.20460 D37 0.98198 0.00052 0.00000 0.02502 0.02502 1.00700 D38 2.17238 -0.00139 -0.00001 -0.09665 -0.09674 2.07564 D39 -1.01389 -0.00035 0.00000 0.01816 0.01794 -0.99595 D40 -0.06004 0.00058 0.00001 0.05657 0.05668 -0.00336 D41 3.08725 0.00075 0.00002 0.05306 0.05303 3.14028 D42 3.12917 -0.00053 0.00000 -0.06573 -0.06569 3.06348 D43 -0.00673 -0.00036 0.00000 -0.06924 -0.06933 -0.07606 Item Value Threshold Converged? Maximum Force 0.008462 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.201320 0.001800 NO RMS Displacement 0.049168 0.001200 NO Predicted change in Energy=-9.364575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274037 1.525264 -0.116281 2 6 0 -1.231573 0.370437 0.216596 3 6 0 -2.581029 0.538948 -0.490562 4 6 0 -3.242263 1.900113 -0.204156 5 6 0 -2.268924 3.021217 0.009213 6 6 0 -0.941204 2.859182 0.047451 7 1 0 0.615688 1.469309 0.543123 8 1 0 -0.776868 -0.597046 -0.072793 9 1 0 -2.426356 0.448530 -1.586273 10 1 0 -3.905995 2.163816 -1.053905 11 1 0 -2.730764 3.989838 0.202539 12 1 0 -0.265407 3.698180 0.203429 13 1 0 -3.907606 1.819852 0.682021 14 1 0 -3.258404 -0.282119 -0.202915 15 1 0 -1.387523 0.326802 1.311816 16 1 0 0.107896 1.425234 -1.153665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536655 0.000000 3 C 2.536754 1.532808 0.000000 4 C 2.993092 2.561213 1.540139 0.000000 5 C 2.496637 2.854074 2.551243 1.499929 0.000000 6 C 1.500419 2.511330 2.891708 2.505592 1.338118 7 H 1.108853 2.174055 3.486126 3.953201 3.318805 8 H 2.181498 1.107486 2.172559 3.511585 3.914688 9 H 2.820055 2.164241 1.110262 2.164035 3.031349 10 H 3.804998 3.461635 2.170964 1.110025 2.131984 11 H 3.494464 3.917631 3.522989 2.189516 1.090366 12 H 2.196327 3.465188 3.977999 3.501548 2.123695 13 H 3.731875 3.078729 2.185285 1.111050 2.140380 14 H 3.490070 2.170222 1.102601 2.182292 3.454866 15 H 2.171548 1.107127 2.172102 2.865926 3.119858 16 H 1.109975 2.187325 2.907839 3.514348 3.090100 6 7 8 9 10 6 C 0.000000 7 H 2.145076 0.000000 8 H 3.462222 2.566785 0.000000 9 H 3.268941 3.851019 2.470761 0.000000 10 H 3.238288 4.845457 4.286768 2.327006 0.000000 11 H 2.122489 4.203309 4.993298 3.979118 2.508820 12 H 1.088553 2.420658 4.334381 4.293362 4.145967 13 H 3.206622 4.538982 4.026495 3.036409 1.769676 14 H 3.911506 4.316557 2.504822 1.771957 2.669487 15 H 2.865444 2.430857 1.773002 3.081056 3.913305 16 H 2.144644 1.771689 2.457785 2.750188 4.082497 11 12 13 14 15 11 H 0.000000 12 H 2.482549 0.000000 13 H 2.514696 4.125867 0.000000 14 H 4.323473 4.996592 2.371256 0.000000 15 H 4.056183 3.722077 2.996107 2.483020 0.000000 16 H 4.058876 2.673451 4.432800 3.892423 3.085680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485399 0.008765 -0.174357 2 6 0 0.680636 -1.198889 0.330855 3 6 0 -0.743484 -1.200945 -0.236047 4 6 0 -1.498539 0.113839 0.034625 5 6 0 -0.619496 1.328618 0.071818 6 6 0 0.714608 1.287144 -0.023073 7 1 0 2.438713 0.078787 0.387644 8 1 0 1.193468 -2.140915 0.054960 9 1 0 -0.692906 -1.355889 -1.334280 10 1 0 -2.267104 0.256422 -0.753495 11 1 0 -1.149249 2.264246 0.253093 12 1 0 1.319972 2.191352 0.006753 13 1 0 -2.059878 0.039245 0.990536 14 1 0 -1.307099 -2.055608 0.173364 15 1 0 0.641479 -1.177279 1.437078 16 1 0 1.767862 -0.131553 -1.238579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6963583 4.5221714 2.5263212 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 146.2663676869 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.001105 0.001265 0.011902 Ang= -1.38 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) = -0.532221595998E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063415 0.000174208 0.000866564 2 6 0.000299828 -0.000858652 0.000414627 3 6 0.001114477 0.002763755 -0.003860195 4 6 -0.000246159 -0.000954512 0.000190314 5 6 0.001719831 -0.001404821 0.004980104 6 6 -0.001586663 0.000479125 -0.000998044 7 1 0.000188240 -0.000261703 -0.000571927 8 1 -0.000072075 0.000958003 0.000555502 9 1 -0.000111812 -0.000747470 0.000757839 10 1 -0.000759685 -0.000249442 0.000198908 11 1 0.000485801 0.000061591 -0.002933147 12 1 -0.000329162 -0.000121765 -0.000019493 13 1 0.001443568 0.000060611 -0.000127568 14 1 -0.001131508 -0.000258998 0.000204525 15 1 -0.000110020 0.000157579 0.000032641 16 1 -0.000841247 0.000202492 0.000309349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980104 RMS 0.001265561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002421224 RMS 0.000542444 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.51D-04 DEPred=-9.36D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 4.0198D+00 1.6281D+00 Trust test= 8.01D-01 RLast= 5.43D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00470 0.00573 0.00881 0.01097 Eigenvalues --- 0.02137 0.03052 0.03758 0.04177 0.04715 Eigenvalues --- 0.05116 0.05489 0.05763 0.06835 0.08116 Eigenvalues --- 0.08485 0.09250 0.09419 0.09933 0.11773 Eigenvalues --- 0.11935 0.15882 0.15988 0.18582 0.19422 Eigenvalues --- 0.21914 0.25256 0.27885 0.27942 0.31169 Eigenvalues --- 0.31540 0.32104 0.32366 0.32403 0.32513 Eigenvalues --- 0.32665 0.32712 0.32796 0.34589 0.34740 Eigenvalues --- 0.36389 0.66390 RFO step: Lambda=-1.18625769D-03 EMin= 1.48727991D-03 Quartic linear search produced a step of -0.00221. Iteration 1 RMS(Cart)= 0.04546416 RMS(Int)= 0.00160502 Iteration 2 RMS(Cart)= 0.00175190 RMS(Int)= 0.00042747 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00042747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90386 -0.00059 -0.00001 0.00074 0.00058 2.90444 R2 2.83538 -0.00058 -0.00001 -0.00081 -0.00051 2.83487 R3 2.09543 -0.00018 0.00000 0.00054 0.00054 2.09597 R4 2.09755 -0.00060 0.00001 -0.00644 -0.00643 2.09112 R5 2.89659 0.00057 0.00000 0.00013 -0.00041 2.89618 R6 2.09285 -0.00101 0.00000 -0.00422 -0.00421 2.08863 R7 2.09217 0.00004 0.00000 -0.00019 -0.00019 2.09198 R8 2.91044 -0.00138 0.00005 -0.02965 -0.02987 2.88057 R9 2.09809 -0.00070 0.00000 -0.00438 -0.00438 2.09371 R10 2.08361 0.00094 0.00000 0.00306 0.00306 2.08667 R11 2.83446 -0.00032 -0.00001 0.00369 0.00391 2.83836 R12 2.09764 0.00024 -0.00001 0.00340 0.00339 2.10103 R13 2.09958 -0.00097 0.00002 -0.00869 -0.00868 2.09090 R14 2.52868 -0.00242 0.00000 -0.00169 -0.00120 2.52747 R15 2.06049 -0.00067 -0.00001 0.00009 0.00008 2.06057 R16 2.05707 -0.00030 -0.00001 0.00087 0.00086 2.05793 A1 1.94702 0.00008 0.00003 -0.01045 -0.01069 1.93632 A2 1.91054 0.00022 0.00000 0.00487 0.00486 1.91540 A3 1.92745 -0.00036 -0.00003 0.00210 0.00220 1.92965 A4 1.91426 0.00006 0.00000 0.00665 0.00694 1.92120 A5 1.91252 -0.00004 -0.00001 -0.00349 -0.00363 1.90889 A6 1.84953 0.00004 0.00000 0.00105 0.00100 1.85054 A7 1.94554 -0.00033 0.00005 -0.01933 -0.02037 1.92517 A8 1.92205 0.00002 -0.00002 0.00574 0.00614 1.92819 A9 1.90889 -0.00002 0.00000 0.00122 0.00142 1.91031 A10 1.91447 0.00012 -0.00003 0.01461 0.01512 1.92959 A11 1.91422 0.00030 0.00001 -0.00172 -0.00167 1.91254 A12 1.85657 -0.00007 0.00000 0.00040 0.00021 1.85677 A13 1.97072 -0.00061 0.00003 -0.01895 -0.02050 1.95022 A14 1.90043 0.00028 -0.00002 0.01602 0.01644 1.91687 A15 1.91626 0.00031 -0.00001 0.00303 0.00332 1.91958 A16 1.89158 0.00074 0.00003 0.01404 0.01463 1.90621 A17 1.92395 -0.00043 -0.00005 -0.00880 -0.00845 1.91550 A18 1.85709 -0.00026 0.00001 -0.00396 -0.00419 1.85290 A19 1.99153 0.00006 0.00003 -0.01136 -0.01200 1.97953 A20 1.90109 -0.00039 0.00000 -0.00635 -0.00619 1.89489 A21 1.91940 0.00024 0.00000 0.00376 0.00398 1.92338 A22 1.89584 0.00029 0.00001 0.00323 0.00342 1.89926 A23 1.90618 -0.00031 -0.00004 0.00921 0.00932 1.91550 A24 1.84385 0.00011 0.00000 0.00246 0.00236 1.84621 A25 2.16209 0.00048 0.00001 -0.00030 -0.00185 2.16024 A26 1.99802 -0.00001 0.00000 0.00322 0.00145 1.99947 A27 2.12090 -0.00038 0.00000 0.00373 0.00196 2.12286 A28 2.14806 -0.00014 -0.00001 -0.00383 -0.00362 2.14444 A29 2.00954 0.00026 0.00001 -0.00029 -0.00039 2.00915 A30 2.12558 -0.00011 -0.00001 0.00413 0.00401 2.12959 D1 0.84674 0.00019 -0.00008 0.03184 0.03137 0.87811 D2 2.97585 0.00013 -0.00011 0.04129 0.04092 3.01677 D3 -1.27304 0.00005 -0.00012 0.04580 0.04558 -1.22746 D4 2.96867 0.00046 -0.00005 0.03667 0.03635 3.00502 D5 -1.18541 0.00040 -0.00008 0.04611 0.04591 -1.13950 D6 0.84889 0.00032 -0.00010 0.05062 0.05056 0.89945 D7 -1.28465 0.00044 -0.00007 0.04202 0.04175 -1.24291 D8 0.84445 0.00038 -0.00010 0.05147 0.05130 0.89576 D9 2.87875 0.00030 -0.00011 0.05598 0.05596 2.93471 D10 -0.38738 0.00034 0.00005 0.00459 0.00446 -0.38292 D11 2.75229 0.00033 0.00004 0.00597 0.00592 2.75821 D12 -2.50715 -0.00003 0.00002 0.00082 0.00072 -2.50643 D13 0.63252 -0.00004 0.00001 0.00220 0.00218 0.63470 D14 1.75260 -0.00009 0.00003 -0.00223 -0.00237 1.75023 D15 -1.39092 -0.00010 0.00002 -0.00085 -0.00090 -1.39183 D16 -0.94959 -0.00045 0.00020 -0.08616 -0.08582 -1.03541 D17 1.15223 0.00029 0.00025 -0.06958 -0.06944 1.08279 D18 -3.10418 0.00031 0.00024 -0.06353 -0.06312 3.11589 D19 -3.08307 -0.00033 0.00023 -0.09056 -0.09018 3.10994 D20 -0.98125 0.00040 0.00027 -0.07398 -0.07380 -1.05504 D21 1.04553 0.00043 0.00027 -0.06793 -0.06748 0.97805 D22 1.16709 -0.00049 0.00024 -0.09849 -0.09828 1.06882 D23 -3.01427 0.00024 0.00029 -0.08191 -0.08189 -3.09616 D24 -0.98749 0.00027 0.00028 -0.07586 -0.07557 -1.06306 D25 0.55678 0.00046 -0.00025 0.09414 0.09360 0.65037 D26 2.67825 0.00059 -0.00022 0.08594 0.08552 2.76377 D27 -1.59194 0.00064 -0.00022 0.08737 0.08703 -1.50491 D28 -1.55010 -0.00001 -0.00027 0.07638 0.07611 -1.47399 D29 0.57137 0.00011 -0.00024 0.06817 0.06803 0.63940 D30 2.58437 0.00016 -0.00024 0.06961 0.06954 2.65391 D31 2.70710 0.00011 -0.00027 0.07793 0.07749 2.78460 D32 -1.45461 0.00024 -0.00024 0.06972 0.06942 -1.38519 D33 0.55839 0.00028 -0.00024 0.07116 0.07093 0.62932 D34 -0.08023 0.00000 0.00022 -0.05981 -0.05954 -0.13978 D35 3.13137 -0.00135 -0.00003 -0.16692 -0.16690 2.96447 D36 -2.20460 0.00025 0.00020 -0.04637 -0.04612 -2.25072 D37 1.00700 -0.00111 -0.00006 -0.15349 -0.15348 0.85353 D38 2.07564 0.00012 0.00021 -0.05593 -0.05583 2.01981 D39 -0.99595 -0.00123 -0.00004 -0.16304 -0.16319 -1.15913 D40 -0.00336 -0.00064 -0.00013 0.00879 0.00866 0.00530 D41 3.14028 -0.00063 -0.00012 0.00733 0.00710 -3.13580 D42 3.06348 0.00082 0.00015 0.12313 0.12331 -3.09640 D43 -0.07606 0.00083 0.00015 0.12167 0.12175 0.04569 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.187410 0.001800 NO RMS Displacement 0.045771 0.001200 NO Predicted change in Energy=-7.358076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274737 1.517889 -0.114626 2 6 0 -1.243951 0.375492 0.228604 3 6 0 -2.568337 0.558504 -0.520629 4 6 0 -3.238678 1.881205 -0.167503 5 6 0 -2.267119 3.010720 0.022923 6 6 0 -0.939292 2.852660 0.050275 7 1 0 0.622141 1.456254 0.534989 8 1 0 -0.791216 -0.602500 -0.016667 9 1 0 -2.390272 0.520233 -1.613500 10 1 0 -3.944809 2.149202 -0.983408 11 1 0 -2.727522 3.995884 0.103366 12 1 0 -0.260819 3.692007 0.195579 13 1 0 -3.859130 1.764505 0.741159 14 1 0 -3.250711 -0.278679 -0.290865 15 1 0 -1.432808 0.367437 1.319375 16 1 0 0.092890 1.416745 -1.153437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536963 0.000000 3 C 2.519099 1.532593 0.000000 4 C 2.986594 2.530417 1.524333 0.000000 5 C 2.493401 2.834361 2.529732 1.501997 0.000000 6 C 1.500147 2.502195 2.871040 2.505660 1.337481 7 H 1.109139 2.178122 3.478424 3.947152 3.320602 8 H 2.184581 1.105258 2.181758 3.490217 3.903231 9 H 2.778026 2.174477 1.107944 2.159385 2.982545 10 H 3.823973 3.451037 2.153871 1.111820 2.137653 11 H 3.493442 3.914576 3.497183 2.192377 1.090408 12 H 2.196181 3.459322 3.956821 3.504066 2.125841 13 H 3.693381 3.005201 2.170874 1.106457 2.145557 14 H 3.480681 2.173678 1.104220 2.163438 3.447617 15 H 2.172793 1.107029 2.170610 2.786300 3.060034 16 H 1.106574 2.186639 2.866906 3.505301 3.081269 6 7 8 9 10 6 C 0.000000 7 H 2.150110 0.000000 8 H 3.458979 2.557414 0.000000 9 H 3.211496 3.816644 2.523368 0.000000 10 H 3.255224 4.862380 4.295533 2.338191 0.000000 11 H 2.123098 4.225667 4.990874 3.891210 2.464366 12 H 1.089010 2.427635 4.332338 4.226995 4.164377 13 H 3.191685 4.496589 3.948305 3.041410 1.769030 14 H 3.906958 4.323310 2.495829 1.768610 2.618396 15 H 2.833815 2.454302 1.771278 3.088987 3.845471 16 H 2.139199 1.769873 2.480169 2.679829 4.107117 11 12 13 14 15 11 H 0.000000 12 H 2.487060 0.000000 13 H 2.581931 4.118344 0.000000 14 H 4.324470 4.994240 2.368512 0.000000 15 H 4.039875 3.699898 2.858876 2.512988 0.000000 16 H 4.023212 2.668665 4.396463 3.846838 3.089272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483489 -0.062325 -0.171383 2 6 0 0.613659 -1.220067 0.343672 3 6 0 -0.787467 -1.147804 -0.273148 4 6 0 -1.485207 0.165168 0.062790 5 6 0 -0.558289 1.346941 0.077948 6 6 0 0.771799 1.249966 -0.023626 7 1 0 2.443573 -0.039371 0.383505 8 1 0 1.088535 -2.191671 0.115476 9 1 0 -0.719390 -1.253370 -1.373948 10 1 0 -2.283170 0.344856 -0.690277 11 1 0 -1.057858 2.313999 0.142901 12 1 0 1.417765 2.126485 -0.004046 13 1 0 -2.003573 0.084046 1.036937 14 1 0 -1.399396 -1.996500 0.079781 15 1 0 0.537013 -1.161294 1.446479 16 1 0 1.748592 -0.218452 -1.234328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7438106 4.5383896 2.5561773 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 146.5719714236 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.001195 0.000916 0.022191 Ang= -2.55 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) = -0.555487130345E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386219 -0.000338087 0.004412537 2 6 0.001633421 -0.001158260 -0.000610990 3 6 0.002111168 -0.006953536 -0.002106246 4 6 -0.002910280 0.007356335 -0.001518908 5 6 0.000037527 0.001365883 -0.002717937 6 6 -0.000427462 0.001218786 0.000428403 7 1 -0.000234351 -0.000226272 -0.000600902 8 1 -0.000178364 0.000551706 -0.000204039 9 1 0.000961590 -0.000797818 -0.000013253 10 1 -0.001032721 0.000805445 0.001007647 11 1 0.000409725 -0.000873004 0.001827080 12 1 -0.000704536 -0.000076352 -0.000731225 13 1 0.000209610 0.000900159 0.001919281 14 1 -0.000374850 -0.001414433 -0.000207111 15 1 0.000166886 -0.000242241 0.000250756 16 1 -0.000053581 -0.000118311 -0.001135095 ------------------------------------------------------------------- Cartesian Forces: Max 0.007356335 RMS 0.001914740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009851629 RMS 0.001216782 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.33D-04 DEPred=-7.36D-04 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.00D-01 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00460 0.00675 0.00937 0.01647 Eigenvalues --- 0.01807 0.02955 0.03960 0.04278 0.04732 Eigenvalues --- 0.05169 0.05553 0.05812 0.06731 0.07921 Eigenvalues --- 0.08323 0.09176 0.09306 0.09765 0.11673 Eigenvalues --- 0.11863 0.15900 0.16017 0.18242 0.19067 Eigenvalues --- 0.21909 0.27353 0.27788 0.29222 0.31096 Eigenvalues --- 0.31840 0.32102 0.32357 0.32412 0.32508 Eigenvalues --- 0.32625 0.32681 0.32775 0.34739 0.34959 Eigenvalues --- 0.39362 0.65813 RFO step: Lambda=-4.95098367D-04 EMin= 1.81430702D-03 Quartic linear search produced a step of -0.37657. Iteration 1 RMS(Cart)= 0.02045516 RMS(Int)= 0.00036144 Iteration 2 RMS(Cart)= 0.00039386 RMS(Int)= 0.00010681 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90444 0.00002 -0.00022 0.00029 0.00005 2.90449 R2 2.83487 0.00160 0.00019 0.00293 0.00303 2.83789 R3 2.09597 -0.00053 -0.00020 -0.00087 -0.00108 2.09489 R4 2.09112 0.00106 0.00242 -0.00088 0.00154 2.09266 R5 2.89618 0.00141 0.00015 0.00314 0.00349 2.89968 R6 2.08863 -0.00052 0.00159 -0.00366 -0.00208 2.08656 R7 2.09198 0.00022 0.00007 0.00046 0.00053 2.09251 R8 2.88057 0.00985 0.01125 0.01444 0.02576 2.90633 R9 2.09371 0.00020 0.00165 -0.00318 -0.00153 2.09218 R10 2.08667 0.00126 -0.00115 0.00501 0.00386 2.09053 R11 2.83836 -0.00004 -0.00147 -0.00073 -0.00224 2.83612 R12 2.10103 0.00011 -0.00128 0.00142 0.00014 2.10118 R13 2.09090 0.00136 0.00327 -0.00254 0.00073 2.09163 R14 2.52747 -0.00043 0.00045 -0.00198 -0.00166 2.52582 R15 2.06057 -0.00083 -0.00003 -0.00213 -0.00216 2.05842 R16 2.05793 -0.00060 -0.00033 -0.00086 -0.00118 2.05675 A1 1.93632 0.00105 0.00403 0.00713 0.01106 1.94738 A2 1.91540 -0.00009 -0.00183 0.00634 0.00448 1.91988 A3 1.92965 -0.00069 -0.00083 -0.01059 -0.01146 1.91820 A4 1.92120 -0.00011 -0.00261 0.01045 0.00763 1.92883 A5 1.90889 -0.00038 0.00137 -0.01255 -0.01105 1.89784 A6 1.85054 0.00017 -0.00038 -0.00115 -0.00150 1.84904 A7 1.92517 0.00005 0.00767 -0.00678 0.00112 1.92629 A8 1.92819 0.00041 -0.00231 -0.00057 -0.00296 1.92523 A9 1.91031 -0.00051 -0.00053 0.00118 0.00060 1.91090 A10 1.92959 -0.00030 -0.00570 0.00601 0.00015 1.92974 A11 1.91254 0.00033 0.00063 0.00047 0.00116 1.91370 A12 1.85677 0.00002 -0.00008 -0.00004 -0.00008 1.85669 A13 1.95022 -0.00123 0.00772 -0.01688 -0.00871 1.94151 A14 1.91687 -0.00009 -0.00619 0.00677 0.00050 1.91737 A15 1.91958 -0.00014 -0.00125 0.00211 0.00071 1.92030 A16 1.90621 0.00056 -0.00551 0.02054 0.01484 1.92105 A17 1.91550 0.00131 0.00318 -0.00857 -0.00550 1.91000 A18 1.85290 -0.00036 0.00158 -0.00305 -0.00138 1.85152 A19 1.97953 -0.00055 0.00452 -0.00872 -0.00409 1.97544 A20 1.89489 0.00128 0.00233 0.00892 0.01122 1.90612 A21 1.92338 0.00064 -0.00150 -0.00091 -0.00262 1.92076 A22 1.89926 -0.00022 -0.00129 0.01043 0.00906 1.90833 A23 1.91550 -0.00080 -0.00351 -0.01057 -0.01415 1.90135 A24 1.84621 -0.00032 -0.00089 0.00205 0.00123 1.84744 A25 2.16024 0.00028 0.00070 -0.00073 0.00014 2.16038 A26 1.99947 0.00004 -0.00055 0.00140 0.00110 2.00056 A27 2.12286 -0.00028 -0.00074 -0.00024 -0.00073 2.12212 A28 2.14444 0.00080 0.00136 0.00072 0.00197 2.14641 A29 2.00915 0.00007 0.00015 0.00165 0.00183 2.01099 A30 2.12959 -0.00087 -0.00151 -0.00237 -0.00384 2.12575 D1 0.87811 -0.00011 -0.01181 -0.01323 -0.02491 0.85320 D2 3.01677 -0.00017 -0.01541 -0.01062 -0.02596 2.99081 D3 -1.22746 -0.00022 -0.01717 -0.01030 -0.02743 -1.25489 D4 3.00502 0.00040 -0.01369 0.00889 -0.00467 3.00036 D5 -1.13950 0.00033 -0.01729 0.01150 -0.00572 -1.14522 D6 0.89945 0.00029 -0.01904 0.01182 -0.00719 0.89226 D7 -1.24291 0.00014 -0.01572 0.00505 -0.01056 -1.25347 D8 0.89576 0.00008 -0.01932 0.00766 -0.01162 0.88414 D9 2.93471 0.00003 -0.02107 0.00798 -0.01308 2.92162 D10 -0.38292 0.00056 -0.00168 0.03208 0.03060 -0.35232 D11 2.75821 0.00036 -0.00223 0.02462 0.02254 2.78075 D12 -2.50643 0.00004 -0.00027 0.01229 0.01207 -2.49436 D13 0.63470 -0.00016 -0.00082 0.00483 0.00402 0.63872 D14 1.75023 0.00012 0.00089 0.01499 0.01597 1.76620 D15 -1.39183 -0.00008 0.00034 0.00753 0.00792 -1.38390 D16 -1.03541 0.00099 0.03232 -0.03494 -0.00261 -1.03802 D17 1.08279 0.00083 0.02615 -0.01552 0.01070 1.09349 D18 3.11589 0.00026 0.02377 -0.01402 0.00973 3.12562 D19 3.10994 0.00064 0.03396 -0.03368 0.00027 3.11021 D20 -1.05504 0.00048 0.02779 -0.01426 0.01358 -1.04147 D21 0.97805 -0.00009 0.02541 -0.01276 0.01260 0.99066 D22 1.06882 0.00060 0.03701 -0.03745 -0.00042 1.06840 D23 -3.09616 0.00044 0.03084 -0.01804 0.01289 -3.08327 D24 -1.06306 -0.00013 0.02846 -0.01654 0.01192 -1.05115 D25 0.65037 -0.00020 -0.03525 0.07010 0.03496 0.68533 D26 2.76377 0.00007 -0.03221 0.08398 0.05184 2.81561 D27 -1.50491 0.00076 -0.03277 0.09100 0.05826 -1.44664 D28 -1.47399 0.00033 -0.02866 0.05858 0.02995 -1.44405 D29 0.63940 0.00060 -0.02562 0.07246 0.04683 0.68623 D30 2.65391 0.00129 -0.02619 0.07948 0.05325 2.70717 D31 2.78460 -0.00030 -0.02918 0.05538 0.02628 2.81088 D32 -1.38519 -0.00003 -0.02614 0.06925 0.04316 -1.34203 D33 0.62932 0.00066 -0.02671 0.07627 0.04959 0.67890 D34 -0.13978 -0.00018 0.02242 -0.05803 -0.03561 -0.17539 D35 2.96447 0.00078 0.06285 -0.04518 0.01771 2.98217 D36 -2.25072 -0.00130 0.01737 -0.07105 -0.05371 -2.30443 D37 0.85353 -0.00034 0.05780 -0.05820 -0.00040 0.85313 D38 2.01981 -0.00035 0.02102 -0.07354 -0.05243 1.96738 D39 -1.15913 0.00061 0.06145 -0.06070 0.00089 -1.15824 D40 0.00530 -0.00024 -0.00326 0.00347 0.00031 0.00560 D41 -3.13580 -0.00003 -0.00267 0.01144 0.00887 -3.12693 D42 -3.09640 -0.00127 -0.04643 -0.01028 -0.05664 3.13015 D43 0.04569 -0.00106 -0.04585 -0.00232 -0.04807 -0.00238 Item Value Threshold Converged? Maximum Force 0.009852 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.075548 0.001800 NO RMS Displacement 0.020457 0.001200 NO Predicted change in Energy=-4.058403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275675 1.517310 -0.096700 2 6 0 -1.246576 0.370416 0.226289 3 6 0 -2.564863 0.555788 -0.536777 4 6 0 -3.240512 1.886871 -0.166577 5 6 0 -2.267490 3.017528 -0.001423 6 6 0 -0.940984 2.857324 0.033595 7 1 0 0.613042 1.458998 0.563381 8 1 0 -0.787360 -0.602190 -0.023358 9 1 0 -2.377142 0.515380 -1.627131 10 1 0 -3.982487 2.151274 -0.951355 11 1 0 -2.726659 3.999439 0.105899 12 1 0 -0.264975 3.699606 0.168338 13 1 0 -3.819151 1.771198 0.769851 14 1 0 -3.252972 -0.281029 -0.313032 15 1 0 -1.446279 0.351128 1.315270 16 1 0 0.105715 1.408518 -1.130631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536990 0.000000 3 C 2.521622 1.534443 0.000000 4 C 2.988597 2.535697 1.537964 0.000000 5 C 2.495407 2.846282 2.536770 1.500810 0.000000 6 C 1.501749 2.513013 2.873914 2.503932 1.336604 7 H 1.108569 2.181014 3.482129 3.945351 3.323475 8 H 2.181624 1.104159 2.182666 3.497699 3.910707 9 H 2.786081 2.175859 1.107133 2.181654 2.985916 10 H 3.856527 3.470377 2.174192 1.111896 2.143358 11 H 3.494185 3.921090 3.506842 2.191171 1.089267 12 H 2.198357 3.471369 3.958568 3.500285 2.122290 13 H 3.656719 2.979227 2.181224 1.106843 2.134445 14 H 3.484985 2.177354 1.106263 2.172877 3.456696 15 H 2.173466 1.107308 2.173291 2.788126 3.085086 16 H 1.107387 2.178894 2.865623 3.515032 3.081578 6 7 8 9 10 6 C 0.000000 7 H 2.156615 0.000000 8 H 3.463392 2.560056 0.000000 9 H 3.210181 3.824913 2.519615 0.000000 10 H 3.274046 4.888002 4.318748 2.389551 0.000000 11 H 2.120917 4.220988 4.995256 3.906945 2.471963 12 H 1.088385 2.438708 4.337635 4.221878 4.179826 13 H 3.163162 4.447970 3.931147 3.066267 1.770223 14 H 3.913400 4.329187 2.503258 1.768673 2.618348 15 H 2.859901 2.456322 1.770570 3.090503 3.848437 16 H 2.133082 1.769069 2.463043 2.684918 4.158993 11 12 13 14 15 11 H 0.000000 12 H 2.480663 0.000000 13 H 2.568935 4.088122 0.000000 14 H 4.333002 5.000529 2.388478 0.000000 15 H 4.051188 3.731384 2.818617 2.512992 0.000000 16 H 4.032892 2.659664 4.375836 3.847572 3.083697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486053 -0.004819 -0.154699 2 6 0 0.659882 -1.202757 0.339998 3 6 0 -0.740894 -1.180425 -0.285975 4 6 0 -1.491462 0.112802 0.073948 5 6 0 -0.611743 1.328711 0.064393 6 6 0 0.720360 1.281460 -0.034493 7 1 0 2.439334 0.056518 0.407813 8 1 0 1.176298 -2.149099 0.101423 9 1 0 -0.662970 -1.280898 -1.385783 10 1 0 -2.330577 0.259802 -0.640608 11 1 0 -1.143521 2.274412 0.161169 12 1 0 1.328516 2.184029 -0.024711 13 1 0 -1.958470 0.015112 1.072679 14 1 0 -1.324812 -2.053636 0.060953 15 1 0 0.575289 -1.162715 1.443344 16 1 0 1.767744 -0.153356 -1.215309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7142867 4.5391133 2.5477849 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 146.4495435375 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.000428 -0.000449 -0.019189 Ang= -2.20 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) = -0.596754510514E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174739 0.000525942 0.001135052 2 6 0.000208537 0.000356505 -0.000262605 3 6 -0.001311500 -0.001383642 0.001190931 4 6 0.000223570 0.000801158 -0.003497064 5 6 -0.000507842 0.000436630 0.000003063 6 6 0.000794322 -0.000512582 0.001661701 7 1 -0.000835404 0.000224500 -0.000172454 8 1 -0.000119382 -0.000009645 -0.000276665 9 1 0.000240173 0.000761288 0.000572955 10 1 0.000489462 -0.000279597 0.001102000 11 1 0.000144228 -0.000040697 -0.000365823 12 1 -0.000073483 -0.000116124 -0.000688161 13 1 -0.000190930 -0.000230498 0.001320551 14 1 0.000367716 -0.000188064 -0.000391929 15 1 0.000035729 -0.000158210 -0.000042460 16 1 0.000709544 -0.000186965 -0.001289091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497064 RMS 0.000820491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466320 RMS 0.000331828 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -4.13D-04 DEPred=-4.06D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.0198D+00 5.8784D-01 Trust test= 1.02D+00 RLast= 1.96D-01 DXMaxT set to 2.39D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00405 0.00647 0.00901 0.01633 Eigenvalues --- 0.02715 0.02845 0.03959 0.04221 0.04747 Eigenvalues --- 0.05166 0.05527 0.05820 0.06712 0.07952 Eigenvalues --- 0.08261 0.09263 0.09382 0.09804 0.11685 Eigenvalues --- 0.11915 0.15878 0.16033 0.18176 0.18991 Eigenvalues --- 0.21908 0.27238 0.27749 0.28844 0.31111 Eigenvalues --- 0.31322 0.32328 0.32401 0.32485 0.32534 Eigenvalues --- 0.32651 0.32709 0.33562 0.34741 0.35210 Eigenvalues --- 0.40344 0.66065 RFO step: Lambda=-2.71209584D-04 EMin= 1.43064472D-03 Quartic linear search produced a step of 0.05434. Iteration 1 RMS(Cart)= 0.02792059 RMS(Int)= 0.00051738 Iteration 2 RMS(Cart)= 0.00055385 RMS(Int)= 0.00009450 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90449 0.00007 0.00000 0.00111 0.00115 2.90564 R2 2.83789 -0.00055 0.00016 -0.00057 -0.00032 2.83757 R3 2.09489 -0.00078 -0.00006 -0.00333 -0.00339 2.09150 R4 2.09266 0.00147 0.00008 0.00447 0.00456 2.09722 R5 2.89968 -0.00018 0.00019 0.00228 0.00247 2.90214 R6 2.08656 0.00002 -0.00011 -0.00188 -0.00200 2.08456 R7 2.09251 -0.00005 0.00003 -0.00010 -0.00007 2.09243 R8 2.90633 0.00004 0.00140 -0.00213 -0.00082 2.90551 R9 2.09218 -0.00055 -0.00008 -0.00221 -0.00229 2.08989 R10 2.09053 -0.00017 0.00021 0.00062 0.00083 2.09136 R11 2.83612 0.00024 -0.00012 -0.00017 -0.00035 2.83578 R12 2.10118 -0.00117 0.00001 -0.00389 -0.00388 2.09730 R13 2.09163 0.00124 0.00004 0.00386 0.00390 2.09553 R14 2.52582 0.00042 -0.00009 -0.00118 -0.00125 2.52456 R15 2.05842 -0.00013 -0.00012 -0.00129 -0.00140 2.05701 R16 2.05675 -0.00022 -0.00006 -0.00102 -0.00108 2.05567 A1 1.94738 0.00020 0.00060 0.00480 0.00538 1.95276 A2 1.91988 -0.00004 0.00024 0.00248 0.00272 1.92259 A3 1.91820 -0.00003 -0.00062 -0.00502 -0.00565 1.91255 A4 1.92883 -0.00017 0.00041 0.00131 0.00168 1.93051 A5 1.89784 -0.00005 -0.00060 -0.00421 -0.00478 1.89306 A6 1.84904 0.00007 -0.00008 0.00023 0.00015 1.84919 A7 1.92629 0.00019 0.00006 0.00026 0.00025 1.92654 A8 1.92523 -0.00002 -0.00016 -0.00149 -0.00159 1.92364 A9 1.91090 0.00001 0.00003 0.00134 0.00136 1.91226 A10 1.92974 -0.00012 0.00001 -0.00151 -0.00150 1.92825 A11 1.91370 -0.00012 0.00006 0.00106 0.00116 1.91486 A12 1.85669 0.00006 0.00000 0.00037 0.00036 1.85705 A13 1.94151 -0.00001 -0.00047 -0.00346 -0.00419 1.93732 A14 1.91737 -0.00004 0.00003 -0.00450 -0.00451 1.91286 A15 1.92030 -0.00009 0.00004 0.00363 0.00370 1.92400 A16 1.92105 -0.00051 0.00081 -0.01184 -0.01105 1.91000 A17 1.91000 0.00056 -0.00030 0.01487 0.01468 1.92468 A18 1.85152 0.00010 -0.00008 0.00161 0.00156 1.85308 A19 1.97544 0.00017 -0.00022 -0.00296 -0.00359 1.97185 A20 1.90612 0.00005 0.00061 0.01065 0.01133 1.91745 A21 1.92076 -0.00015 -0.00014 -0.00727 -0.00742 1.91334 A22 1.90833 0.00007 0.00049 0.00839 0.00896 1.91729 A23 1.90135 -0.00021 -0.00077 -0.01029 -0.01105 1.89030 A24 1.84744 0.00006 0.00007 0.00187 0.00196 1.84940 A25 2.16038 -0.00016 0.00001 -0.00201 -0.00220 2.15819 A26 2.00056 0.00017 0.00006 0.00161 0.00174 2.00230 A27 2.12212 -0.00001 -0.00004 0.00038 0.00040 2.12253 A28 2.14641 -0.00004 0.00011 0.00149 0.00119 2.14760 A29 2.01099 -0.00002 0.00010 -0.00139 -0.00166 2.00933 A30 2.12575 0.00007 -0.00021 0.00029 -0.00028 2.12547 D1 0.85320 -0.00006 -0.00135 -0.01732 -0.01866 0.83454 D2 2.99081 -0.00010 -0.00141 -0.02005 -0.02145 2.96936 D3 -1.25489 -0.00004 -0.00149 -0.01967 -0.02114 -1.27603 D4 3.00036 -0.00016 -0.00025 -0.01056 -0.01080 2.98956 D5 -1.14522 -0.00020 -0.00031 -0.01329 -0.01359 -1.15882 D6 0.89226 -0.00014 -0.00039 -0.01291 -0.01328 0.87898 D7 -1.25347 -0.00012 -0.00057 -0.01178 -0.01234 -1.26581 D8 0.88414 -0.00016 -0.00063 -0.01451 -0.01513 0.86901 D9 2.92162 -0.00010 -0.00071 -0.01412 -0.01482 2.90680 D10 -0.35232 -0.00015 0.00166 0.00243 0.00413 -0.34819 D11 2.78075 0.00026 0.00122 0.05328 0.05452 2.83528 D12 -2.49436 -0.00012 0.00066 -0.00505 -0.00437 -2.49873 D13 0.63872 0.00029 0.00022 0.04581 0.04602 0.68474 D14 1.76620 -0.00009 0.00087 -0.00361 -0.00271 1.76349 D15 -1.38390 0.00033 0.00043 0.04725 0.04768 -1.33623 D16 -1.03802 0.00045 -0.00014 -0.00245 -0.00253 -1.04055 D17 1.09349 -0.00023 0.00058 -0.02283 -0.02223 1.07126 D18 3.12562 -0.00019 0.00053 -0.02139 -0.02082 3.10480 D19 3.11021 0.00043 0.00001 0.00027 0.00033 3.11053 D20 -1.04147 -0.00025 0.00074 -0.02011 -0.01937 -1.06084 D21 0.99066 -0.00021 0.00068 -0.01867 -0.01796 0.97269 D22 1.06840 0.00051 -0.00002 0.00006 0.00007 1.06847 D23 -3.08327 -0.00017 0.00070 -0.02031 -0.01962 -3.10290 D24 -1.05115 -0.00014 0.00065 -0.01887 -0.01822 -1.06936 D25 0.68533 -0.00034 0.00190 0.03641 0.03831 0.72364 D26 2.81561 -0.00009 0.00282 0.05287 0.05567 2.87128 D27 -1.44664 -0.00007 0.00317 0.05714 0.06031 -1.38634 D28 -1.44405 0.00007 0.00163 0.05257 0.05418 -1.38986 D29 0.68623 0.00032 0.00254 0.06903 0.07155 0.75778 D30 2.70717 0.00034 0.00289 0.07330 0.07618 2.78335 D31 2.81088 -0.00008 0.00143 0.04876 0.05020 2.86108 D32 -1.34203 0.00017 0.00235 0.06522 0.06757 -1.27446 D33 0.67890 0.00019 0.00269 0.06949 0.07220 0.75111 D34 -0.17539 -0.00001 -0.00194 -0.05373 -0.05568 -0.23107 D35 2.98217 -0.00003 0.00096 -0.05303 -0.05207 2.93010 D36 -2.30443 -0.00025 -0.00292 -0.07146 -0.07437 -2.37880 D37 0.85313 -0.00026 -0.00002 -0.07076 -0.07076 0.78237 D38 1.96738 -0.00024 -0.00285 -0.07261 -0.07545 1.89194 D39 -1.15824 -0.00026 0.00005 -0.07190 -0.07184 -1.23008 D40 0.00560 0.00026 0.00002 0.03431 0.03434 0.03995 D41 -3.12693 -0.00018 0.00048 -0.01981 -0.01932 3.13694 D42 3.13015 0.00028 -0.00308 0.03357 0.03050 -3.12253 D43 -0.00238 -0.00016 -0.00261 -0.02055 -0.02316 -0.02554 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.108684 0.001800 NO RMS Displacement 0.027937 0.001200 NO Predicted change in Energy=-1.453218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277932 1.515764 -0.076491 2 6 0 -1.251663 0.364897 0.226113 3 6 0 -2.565906 0.559693 -0.544173 4 6 0 -3.240782 1.885531 -0.155988 5 6 0 -2.268163 3.020169 -0.020001 6 6 0 -0.943519 2.856871 0.038257 7 1 0 0.600688 1.458231 0.594082 8 1 0 -0.791019 -0.602801 -0.035043 9 1 0 -2.362979 0.554548 -1.631305 10 1 0 -4.020184 2.144619 -0.902419 11 1 0 -2.725100 4.005773 0.048386 12 1 0 -0.265643 3.702379 0.132780 13 1 0 -3.771847 1.764346 0.809909 14 1 0 -3.250315 -0.289028 -0.354314 15 1 0 -1.457727 0.329758 1.313471 16 1 0 0.117722 1.406806 -1.107626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537601 0.000000 3 C 2.523416 1.535748 0.000000 4 C 2.986893 2.532770 1.537528 0.000000 5 C 2.495484 2.853824 2.533249 1.500628 0.000000 6 C 1.501579 2.517971 2.872002 2.501730 1.335942 7 H 1.106775 2.182197 3.482860 3.937269 3.323710 8 H 2.180206 1.103102 2.181933 3.493961 3.912555 9 H 2.772870 2.172785 1.105921 2.172237 2.946961 10 H 3.883563 3.479325 2.180654 1.109843 2.148215 11 H 3.493476 3.931740 3.500277 2.191603 1.088524 12 H 2.196641 3.481341 3.952968 3.497968 2.121046 13 H 3.613162 2.941191 2.176929 1.108907 2.127654 14 H 3.488484 2.181542 1.106702 2.183605 3.468021 15 H 2.174976 1.107269 2.175264 2.785503 3.110186 16 H 1.109799 2.177074 2.870007 3.523400 3.078687 6 7 8 9 10 6 C 0.000000 7 H 2.156319 0.000000 8 H 3.463807 2.565248 0.000000 9 H 3.178521 3.814750 2.521620 0.000000 10 H 3.295154 4.905415 4.327604 2.409549 0.000000 11 H 2.119932 4.224763 4.998659 3.855314 2.458692 12 H 1.087811 2.449394 4.340364 4.173686 4.194619 13 H 3.128658 4.388548 3.899059 3.067254 1.771538 14 H 3.920727 4.333889 2.499705 1.769094 2.610700 15 H 2.876957 2.455207 1.769931 3.088967 3.843185 16 H 2.131190 1.769665 2.452502 2.674782 4.208175 11 12 13 14 15 11 H 0.000000 12 H 2.479536 0.000000 13 H 2.588358 4.062997 0.000000 14 H 4.345496 5.007680 2.417386 0.000000 15 H 4.088980 3.766918 2.768893 2.525425 0.000000 16 H 4.021521 2.637278 4.351267 3.845388 3.082821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486453 0.022240 -0.141536 2 6 0 0.679256 -1.198052 0.331258 3 6 0 -0.722056 -1.188517 -0.297038 4 6 0 -1.490780 0.085558 0.089986 5 6 0 -0.636763 1.318928 0.053385 6 6 0 0.696486 1.294141 -0.027699 7 1 0 2.431857 0.098422 0.428867 8 1 0 1.211094 -2.129705 0.074343 9 1 0 -0.635337 -1.245808 -1.398065 10 1 0 -2.367726 0.214379 -0.577938 11 1 0 -1.187156 2.255851 0.117628 12 1 0 1.285797 2.208043 -0.056495 13 1 0 -1.901100 -0.023704 1.114375 14 1 0 -1.287541 -2.087268 0.014829 15 1 0 0.593786 -1.181050 1.435093 16 1 0 1.780751 -0.114951 -1.202772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7103303 4.5461187 2.5479512 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 146.4698125308 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.002081 -0.000787 -0.008716 Ang= -1.03 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) = -0.607219495052E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711101 -0.000044938 0.000394172 2 6 -0.000370204 0.000868619 0.000073286 3 6 -0.000156018 -0.000550548 0.000308099 4 6 -0.000376861 -0.000235086 0.000012252 5 6 -0.001129032 0.000462384 0.000063666 6 6 0.001693869 -0.000508240 -0.001892263 7 1 -0.000393993 0.000074630 0.000383501 8 1 0.000104421 -0.000518336 -0.000280025 9 1 0.000210955 -0.000128575 -0.000539319 10 1 0.000740806 -0.000500854 0.000475031 11 1 -0.000064297 0.000216421 -0.000012641 12 1 0.000136584 0.000047479 0.000807324 13 1 -0.000762533 -0.000187405 0.000718929 14 1 0.000437175 0.001030312 0.000075673 15 1 0.000003744 -0.000066268 -0.000174360 16 1 0.000636485 0.000040404 -0.000413325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892263 RMS 0.000580079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466077 RMS 0.000336819 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.05D-04 DEPred=-1.45D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 4.0198D+00 8.3607D-01 Trust test= 7.20D-01 RLast= 2.79D-01 DXMaxT set to 2.39D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00326 0.00669 0.01365 0.01706 Eigenvalues --- 0.02735 0.03190 0.03993 0.04236 0.04735 Eigenvalues --- 0.05159 0.05598 0.05814 0.06845 0.07955 Eigenvalues --- 0.08207 0.09310 0.09420 0.09743 0.11672 Eigenvalues --- 0.11921 0.15787 0.16031 0.18018 0.18901 Eigenvalues --- 0.21902 0.26003 0.27732 0.28404 0.31140 Eigenvalues --- 0.31698 0.32339 0.32393 0.32474 0.32574 Eigenvalues --- 0.32653 0.32737 0.33428 0.34749 0.35488 Eigenvalues --- 0.41548 0.66869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.72208071D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80805 0.19195 Iteration 1 RMS(Cart)= 0.02408760 RMS(Int)= 0.00034866 Iteration 2 RMS(Cart)= 0.00043993 RMS(Int)= 0.00007544 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90564 -0.00025 -0.00022 0.00109 0.00086 2.90650 R2 2.83757 -0.00045 0.00006 -0.00007 0.00004 2.83761 R3 2.09150 -0.00008 0.00065 -0.00223 -0.00158 2.08992 R4 2.09722 0.00061 -0.00087 0.00477 0.00390 2.10111 R5 2.90214 -0.00055 -0.00047 -0.00051 -0.00098 2.90116 R6 2.08456 0.00056 0.00038 0.00014 0.00052 2.08508 R7 2.09243 -0.00017 0.00001 -0.00025 -0.00023 2.09220 R8 2.90551 -0.00016 0.00016 0.00697 0.00707 2.91258 R9 2.08989 0.00057 0.00044 0.00025 0.00069 2.09058 R10 2.09136 -0.00105 -0.00016 -0.00285 -0.00301 2.08835 R11 2.83578 0.00053 0.00007 -0.00033 -0.00026 2.83551 R12 2.09730 -0.00096 0.00074 -0.00516 -0.00442 2.09288 R13 2.09553 0.00101 -0.00075 0.00516 0.00441 2.09994 R14 2.52456 0.00147 0.00024 0.00296 0.00323 2.52779 R15 2.05701 0.00022 0.00027 -0.00082 -0.00055 2.05646 R16 2.05567 0.00019 0.00021 -0.00059 -0.00038 2.05529 A1 1.95276 0.00011 -0.00103 0.00839 0.00718 1.95994 A2 1.92259 -0.00018 -0.00052 -0.00337 -0.00380 1.91879 A3 1.91255 0.00020 0.00108 -0.00022 0.00088 1.91343 A4 1.93051 -0.00009 -0.00032 -0.00378 -0.00404 1.92648 A5 1.89306 -0.00007 0.00092 -0.00110 -0.00014 1.89292 A6 1.84919 0.00004 -0.00003 -0.00037 -0.00043 1.84876 A7 1.92654 0.00035 -0.00005 0.00414 0.00392 1.93046 A8 1.92364 -0.00008 0.00031 -0.00069 -0.00028 1.92336 A9 1.91226 -0.00002 -0.00026 0.00012 -0.00013 1.91213 A10 1.92825 -0.00010 0.00029 -0.00228 -0.00195 1.92630 A11 1.91486 -0.00024 -0.00022 -0.00123 -0.00140 1.91347 A12 1.85705 0.00007 -0.00007 -0.00024 -0.00034 1.85671 A13 1.93732 0.00008 0.00080 -0.00675 -0.00619 1.93113 A14 1.91286 -0.00009 0.00087 -0.00313 -0.00215 1.91071 A15 1.92400 0.00007 -0.00071 0.00373 0.00308 1.92708 A16 1.91000 0.00022 0.00212 0.00270 0.00486 1.91486 A17 1.92468 -0.00036 -0.00282 0.00069 -0.00201 1.92267 A18 1.85308 0.00008 -0.00030 0.00319 0.00284 1.85592 A19 1.97185 -0.00010 0.00069 -0.00660 -0.00619 1.96566 A20 1.91745 -0.00030 -0.00217 0.00127 -0.00078 1.91667 A21 1.91334 0.00008 0.00142 0.00134 0.00283 1.91618 A22 1.91729 0.00012 -0.00172 0.00581 0.00418 1.92147 A23 1.89030 0.00024 0.00212 -0.00261 -0.00037 1.88993 A24 1.84940 -0.00003 -0.00038 0.00122 0.00079 1.85019 A25 2.15819 -0.00031 0.00042 -0.00303 -0.00284 2.15535 A26 2.00230 0.00018 -0.00033 0.00267 0.00240 2.00470 A27 2.12253 0.00013 -0.00008 0.00010 0.00010 2.12263 A28 2.14760 -0.00014 -0.00023 0.00252 0.00205 2.14965 A29 2.00933 0.00001 0.00032 0.00023 0.00054 2.00987 A30 2.12547 0.00015 0.00005 -0.00189 -0.00184 2.12363 D1 0.83454 -0.00007 0.00358 -0.03446 -0.03089 0.80365 D2 2.96936 -0.00002 0.00412 -0.03502 -0.03091 2.93845 D3 -1.27603 0.00002 0.00406 -0.03565 -0.03157 -1.30760 D4 2.98956 -0.00025 0.00207 -0.03585 -0.03380 2.95575 D5 -1.15882 -0.00019 0.00261 -0.03641 -0.03382 -1.19264 D6 0.87898 -0.00016 0.00255 -0.03704 -0.03448 0.84450 D7 -1.26581 -0.00019 0.00237 -0.03837 -0.03600 -1.30181 D8 0.86901 -0.00013 0.00290 -0.03893 -0.03602 0.83299 D9 2.90680 -0.00010 0.00284 -0.03956 -0.03668 2.87013 D10 -0.34819 0.00027 -0.00079 0.03014 0.02938 -0.31881 D11 2.83528 -0.00028 -0.01047 0.00720 -0.00324 2.83203 D12 -2.49873 0.00050 0.00084 0.03126 0.03214 -2.46659 D13 0.68474 -0.00005 -0.00883 0.00832 -0.00049 0.68425 D14 1.76349 0.00054 0.00052 0.03443 0.03495 1.79845 D15 -1.33623 -0.00001 -0.00915 0.01149 0.00233 -1.33390 D16 -1.04055 -0.00022 0.00049 -0.00351 -0.00293 -1.04348 D17 1.07126 0.00005 0.00427 -0.00656 -0.00226 1.06900 D18 3.10480 0.00014 0.00400 -0.00236 0.00171 3.10650 D19 3.11053 -0.00029 -0.00006 -0.00390 -0.00390 3.10663 D20 -1.06084 -0.00002 0.00372 -0.00695 -0.00323 -1.06407 D21 0.97269 0.00007 0.00345 -0.00275 0.00074 0.97343 D22 1.06847 -0.00017 -0.00001 -0.00151 -0.00150 1.06698 D23 -3.10290 0.00009 0.00377 -0.00456 -0.00083 -3.10373 D24 -1.06936 0.00018 0.00350 -0.00036 0.00314 -1.06622 D25 0.72364 0.00023 -0.00735 0.04936 0.04198 0.76561 D26 2.87128 0.00010 -0.01069 0.05317 0.04245 2.91372 D27 -1.38634 -0.00007 -0.01158 0.05615 0.04459 -1.34174 D28 -1.38986 0.00015 -0.01040 0.05582 0.04545 -1.34441 D29 0.75778 0.00002 -0.01373 0.05963 0.04592 0.80370 D30 2.78335 -0.00015 -0.01462 0.06262 0.04807 2.83142 D31 2.86108 0.00012 -0.00964 0.04997 0.04031 2.90139 D32 -1.27446 -0.00001 -0.01297 0.05378 0.04078 -1.23369 D33 0.75111 -0.00017 -0.01386 0.05676 0.04293 0.79403 D34 -0.23107 -0.00024 0.01069 -0.06036 -0.04962 -0.28070 D35 2.93010 -0.00009 0.01000 -0.04554 -0.03550 2.89460 D36 -2.37880 0.00012 0.01428 -0.06165 -0.04732 -2.42612 D37 0.78237 0.00027 0.01358 -0.04684 -0.03319 0.74917 D38 1.89194 -0.00003 0.01448 -0.06477 -0.05031 1.84163 D39 -1.23008 0.00011 0.01379 -0.04996 -0.03619 -1.26626 D40 0.03995 0.00003 -0.00659 0.01964 0.01309 0.05304 D41 3.13694 0.00061 0.00371 0.04413 0.04785 -3.09839 D42 -3.12253 -0.00013 -0.00586 0.00386 -0.00194 -3.12446 D43 -0.02554 0.00046 0.00445 0.02835 0.03283 0.00729 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.085703 0.001800 NO RMS Displacement 0.024100 0.001200 NO Predicted change in Energy=-8.134675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278276 1.515383 -0.066409 2 6 0 -1.254613 0.361406 0.217693 3 6 0 -2.567304 0.562191 -0.552670 4 6 0 -3.242248 1.885173 -0.140741 5 6 0 -2.269757 3.023797 -0.044507 6 6 0 -0.943832 2.858737 0.018633 7 1 0 0.578296 1.465111 0.631342 8 1 0 -0.793514 -0.603444 -0.054148 9 1 0 -2.359553 0.571760 -1.639232 10 1 0 -4.049487 2.133794 -0.857067 11 1 0 -2.724705 4.011176 0.004057 12 1 0 -0.267694 3.703624 0.127712 13 1 0 -3.735985 1.763909 0.847376 14 1 0 -3.252384 -0.286477 -0.374651 15 1 0 -1.464375 0.312277 1.303675 16 1 0 0.151060 1.399141 -1.085425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538054 0.000000 3 C 2.526791 1.535229 0.000000 4 C 2.987876 2.530026 1.541271 0.000000 5 C 2.498357 2.861396 2.531060 1.500488 0.000000 6 C 1.501598 2.524454 2.869873 2.501189 1.337651 7 H 1.105937 2.179180 3.480221 3.920347 3.316275 8 H 2.180607 1.103379 2.180266 3.492422 3.916154 9 H 2.774151 2.171016 1.106286 2.179376 2.926379 10 H 3.902513 3.479624 2.181619 1.107506 2.149371 11 H 3.495563 3.940511 3.497172 2.192876 1.088234 12 H 2.196861 3.486048 3.952180 3.496685 2.121340 13 H 3.585042 2.919027 2.184049 1.111240 2.128990 14 H 3.490993 2.182134 1.105107 2.184234 3.468784 15 H 2.175183 1.107145 2.173688 2.778699 3.133460 16 H 1.111861 2.179662 2.893754 3.555727 3.095702 6 7 8 9 10 6 C 0.000000 7 H 2.152784 0.000000 8 H 3.466206 2.575010 0.000000 9 H 3.159596 3.818970 2.519141 0.000000 10 H 3.307187 4.907022 4.328800 2.430557 0.000000 11 H 2.121282 4.217315 5.002759 3.829271 2.453802 12 H 1.087610 2.445462 4.342856 4.160113 4.211427 13 H 3.111524 4.330008 3.882685 3.082045 1.772068 14 H 3.921282 4.330610 2.499847 1.769995 2.593417 15 H 2.899440 2.439992 1.769826 3.086968 3.830082 16 H 2.132640 1.770359 2.442559 2.700822 4.270416 11 12 13 14 15 11 H 0.000000 12 H 2.479270 0.000000 13 H 2.604627 4.038497 0.000000 14 H 4.346456 5.008158 2.435426 0.000000 15 H 4.118165 3.783671 2.734164 2.524333 0.000000 16 H 4.034813 2.637745 4.356363 3.863928 3.081996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488143 0.044307 -0.126548 2 6 0 0.694019 -1.194309 0.321566 3 6 0 -0.706098 -1.195444 -0.308195 4 6 0 -1.490409 0.064223 0.108477 5 6 0 -0.658775 1.311232 0.039082 6 6 0 0.676727 1.304575 -0.036407 7 1 0 2.412180 0.137429 0.473936 8 1 0 1.238242 -2.114768 0.049494 9 1 0 -0.614855 -1.230715 -1.410148 10 1 0 -2.391773 0.172242 -0.525907 11 1 0 -1.222817 2.240611 0.087714 12 1 0 1.252836 2.227025 -0.045484 13 1 0 -1.860603 -0.050451 1.149948 14 1 0 -1.260803 -2.104512 -0.012969 15 1 0 0.605536 -1.198523 1.425161 16 1 0 1.820417 -0.085845 -1.179586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7030183 4.5450242 2.5453517 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 146.4315487298 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001270 0.000178 -0.007062 Ang= -0.82 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) = -0.611617921166E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648014 -0.000063813 -0.000941547 2 6 -0.000273067 0.000854391 0.000097697 3 6 -0.000682642 0.001774181 0.001151101 4 6 0.000780627 -0.001871977 -0.000919733 5 6 0.000895152 -0.000111796 0.001054837 6 6 -0.000884274 -0.000770700 0.000264123 7 1 0.000222117 0.000003458 0.000568005 8 1 0.000251156 -0.000403369 -0.000195703 9 1 -0.000341726 0.000288180 -0.000229342 10 1 0.000095342 -0.000311033 -0.000096423 11 1 -0.000048694 0.000200150 -0.000126470 12 1 0.000322969 0.000145606 -0.000746111 13 1 0.000006803 -0.000294965 -0.000434104 14 1 0.000192084 0.000479725 0.000121601 15 1 0.000095252 -0.000040982 -0.000065893 16 1 0.000016915 0.000122943 0.000497963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871977 RMS 0.000611949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002698337 RMS 0.000366227 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -4.40D-05 DEPred=-8.13D-05 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.0198D+00 6.4015D-01 Trust test= 5.41D-01 RLast= 2.13D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00283 0.00786 0.01611 0.01706 Eigenvalues --- 0.02703 0.03203 0.03988 0.04233 0.04754 Eigenvalues --- 0.05160 0.05622 0.05783 0.06915 0.08004 Eigenvalues --- 0.08166 0.09327 0.09476 0.09671 0.11643 Eigenvalues --- 0.11976 0.15921 0.16023 0.18213 0.18894 Eigenvalues --- 0.21901 0.26946 0.27795 0.29543 0.31220 Eigenvalues --- 0.31974 0.32349 0.32434 0.32483 0.32589 Eigenvalues --- 0.32665 0.32999 0.33185 0.34766 0.35338 Eigenvalues --- 0.43256 0.67296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.31992371D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69372 0.33505 -0.02877 Iteration 1 RMS(Cart)= 0.00666938 RMS(Int)= 0.00004728 Iteration 2 RMS(Cart)= 0.00004676 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90650 -0.00063 -0.00023 -0.00107 -0.00130 2.90520 R2 2.83761 -0.00067 -0.00002 -0.00140 -0.00144 2.83617 R3 2.08992 0.00053 0.00039 0.00019 0.00058 2.09050 R4 2.10111 -0.00046 -0.00106 0.00116 0.00010 2.10121 R5 2.90116 -0.00024 0.00037 -0.00071 -0.00033 2.90083 R6 2.08508 0.00051 -0.00022 0.00153 0.00131 2.08639 R7 2.09220 -0.00008 0.00007 -0.00036 -0.00029 2.09191 R8 2.91258 -0.00270 -0.00219 -0.00306 -0.00523 2.90735 R9 2.09058 0.00016 -0.00028 0.00079 0.00051 2.09109 R10 2.08835 -0.00047 0.00095 -0.00171 -0.00076 2.08759 R11 2.83551 0.00024 0.00007 0.00076 0.00084 2.83635 R12 2.09288 -0.00008 0.00124 -0.00201 -0.00077 2.09211 R13 2.09994 -0.00036 -0.00124 0.00196 0.00072 2.10066 R14 2.52779 -0.00071 -0.00102 -0.00036 -0.00139 2.52640 R15 2.05646 0.00020 0.00013 0.00014 0.00026 2.05673 R16 2.05529 0.00024 0.00009 0.00021 0.00029 2.05558 A1 1.95994 -0.00013 -0.00204 0.00368 0.00165 1.96159 A2 1.91879 0.00000 0.00124 -0.00178 -0.00055 1.91824 A3 1.91343 0.00011 -0.00043 0.00060 0.00017 1.91360 A4 1.92648 0.00007 0.00129 -0.00248 -0.00120 1.92528 A5 1.89292 -0.00005 -0.00010 -0.00033 -0.00042 1.89250 A6 1.84876 0.00001 0.00014 0.00013 0.00027 1.84903 A7 1.93046 -0.00013 -0.00119 0.00272 0.00156 1.93202 A8 1.92336 -0.00011 0.00004 -0.00123 -0.00121 1.92215 A9 1.91213 0.00013 0.00008 0.00035 0.00043 1.91256 A10 1.92630 0.00016 0.00055 -0.00147 -0.00092 1.92538 A11 1.91347 -0.00002 0.00046 -0.00027 0.00018 1.91364 A12 1.85671 -0.00002 0.00012 -0.00023 -0.00010 1.85661 A13 1.93113 0.00037 0.00177 0.00045 0.00229 1.93342 A14 1.91071 0.00015 0.00053 0.00067 0.00117 1.91188 A15 1.92708 -0.00005 -0.00084 -0.00083 -0.00167 1.92541 A16 1.91486 -0.00031 -0.00181 -0.00012 -0.00193 1.91292 A17 1.92267 -0.00028 0.00104 -0.00122 -0.00022 1.92246 A18 1.85592 0.00012 -0.00082 0.00108 0.00027 1.85618 A19 1.96566 0.00005 0.00179 -0.00116 0.00071 1.96637 A20 1.91667 -0.00025 0.00057 -0.00082 -0.00029 1.91638 A21 1.91618 -0.00025 -0.00108 -0.00072 -0.00182 1.91436 A22 1.92147 0.00022 -0.00102 0.00212 0.00108 1.92255 A23 1.88993 0.00018 -0.00020 0.00096 0.00073 1.89066 A24 1.85019 0.00005 -0.00019 -0.00031 -0.00048 1.84971 A25 2.15535 -0.00018 0.00081 -0.00125 -0.00041 2.15494 A26 2.00470 0.00013 -0.00069 0.00138 0.00067 2.00538 A27 2.12263 0.00006 -0.00002 0.00004 0.00000 2.12263 A28 2.14965 0.00004 -0.00059 0.00172 0.00118 2.15083 A29 2.00987 -0.00019 -0.00021 -0.00122 -0.00141 2.00846 A30 2.12363 0.00015 0.00056 -0.00049 0.00009 2.12372 D1 0.80365 -0.00015 0.00892 -0.01897 -0.01004 0.79361 D2 2.93845 -0.00011 0.00885 -0.01982 -0.01097 2.92748 D3 -1.30760 -0.00012 0.00906 -0.02060 -0.01155 -1.31914 D4 2.95575 -0.00015 0.01004 -0.02087 -0.01082 2.94493 D5 -1.19264 -0.00011 0.00997 -0.02172 -0.01175 -1.20439 D6 0.84450 -0.00012 0.01018 -0.02250 -0.01233 0.83217 D7 -1.30181 -0.00008 0.01067 -0.02139 -0.01071 -1.31252 D8 0.83299 -0.00004 0.01060 -0.02224 -0.01164 0.82135 D9 2.87013 -0.00005 0.01081 -0.02302 -0.01222 2.85791 D10 -0.31881 -0.00001 -0.00888 0.02378 0.01490 -0.30391 D11 2.83203 0.00023 0.00256 0.02292 0.02548 2.85751 D12 -2.46659 0.00003 -0.00997 0.02528 0.01531 -2.45129 D13 0.68425 0.00027 0.00147 0.02442 0.02589 0.71014 D14 1.79845 0.00001 -0.01078 0.02667 0.01589 1.81433 D15 -1.33390 0.00025 0.00066 0.02581 0.02647 -1.30743 D16 -1.04348 -0.00016 0.00083 0.00367 0.00447 -1.03901 D17 1.06900 -0.00021 0.00005 0.00424 0.00429 1.07329 D18 3.10650 -0.00001 -0.00112 0.00547 0.00433 3.11084 D19 3.10663 -0.00004 0.00121 0.00437 0.00556 3.11219 D20 -1.06407 -0.00010 0.00043 0.00495 0.00538 -1.05869 D21 0.97343 0.00010 -0.00074 0.00618 0.00543 0.97886 D22 1.06698 -0.00010 0.00046 0.00567 0.00613 1.07310 D23 -3.10373 -0.00015 -0.00031 0.00625 0.00595 -3.09778 D24 -1.06622 0.00005 -0.00149 0.00748 0.00599 -1.06023 D25 0.76561 -0.00002 -0.01175 0.00826 -0.00349 0.76212 D26 2.91372 0.00012 -0.01140 0.00958 -0.00182 2.91191 D27 -1.34174 -0.00011 -0.01192 0.00831 -0.00362 -1.34536 D28 -1.34441 -0.00024 -0.01236 0.00721 -0.00516 -1.34957 D29 0.80370 -0.00010 -0.01201 0.00853 -0.00348 0.80022 D30 2.83142 -0.00033 -0.01253 0.00727 -0.00528 2.82614 D31 2.90139 -0.00003 -0.01090 0.00668 -0.00422 2.89717 D32 -1.23369 0.00011 -0.01055 0.00800 -0.00254 -1.23622 D33 0.79403 -0.00012 -0.01107 0.00674 -0.00434 0.78969 D34 -0.28070 0.00019 0.01360 -0.00466 0.00893 -0.27177 D35 2.89460 -0.00010 0.00937 -0.01057 -0.00122 2.89338 D36 -2.42612 0.00031 0.01235 -0.00433 0.00801 -2.41812 D37 0.74917 0.00002 0.00813 -0.01025 -0.00214 0.74704 D38 1.84163 0.00004 0.01324 -0.00565 0.00759 1.84922 D39 -1.26626 -0.00025 0.00902 -0.01157 -0.00255 -1.26881 D40 0.05304 -0.00021 -0.00302 -0.01228 -0.01531 0.03772 D41 -3.09839 -0.00047 -0.01521 -0.01137 -0.02658 -3.12498 D42 -3.12446 0.00009 0.00147 -0.00595 -0.00450 -3.12896 D43 0.00729 -0.00016 -0.01072 -0.00504 -0.01577 -0.00848 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.043514 0.001800 NO RMS Displacement 0.006669 0.001200 NO Predicted change in Energy=-3.859913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278478 1.515690 -0.061802 2 6 0 -1.254648 0.360979 0.216105 3 6 0 -2.568214 0.564349 -0.551729 4 6 0 -3.242122 1.884751 -0.140179 5 6 0 -2.269668 3.023615 -0.039588 6 6 0 -0.944182 2.858519 0.016689 7 1 0 0.572691 1.467287 0.643140 8 1 0 -0.792891 -0.602378 -0.062643 9 1 0 -2.363471 0.575212 -1.639124 10 1 0 -4.048264 2.133703 -0.856995 11 1 0 -2.724161 4.011393 0.008253 12 1 0 -0.266327 3.704687 0.104685 13 1 0 -3.737973 1.760307 0.846912 14 1 0 -3.252561 -0.284145 -0.372571 15 1 0 -1.463140 0.304577 1.301823 16 1 0 0.159040 1.399013 -1.077338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537366 0.000000 3 C 2.527443 1.535052 0.000000 4 C 2.987563 2.529600 1.538502 0.000000 5 C 2.497833 2.860992 2.529705 1.500932 0.000000 6 C 1.500838 2.524651 2.867717 2.500672 1.336914 7 H 1.106243 2.178403 3.479697 3.916716 3.311688 8 H 2.179640 1.104072 2.179960 3.491498 3.915256 9 H 2.778424 2.171925 1.106556 2.175720 2.926089 10 H 3.901994 3.478274 2.178671 1.107098 2.150233 11 H 3.494968 3.940582 3.495713 2.193836 1.088373 12 H 2.195353 3.488492 3.948581 3.496782 2.120861 13 H 3.585206 2.919407 2.180561 1.111622 2.130199 14 H 3.490151 2.180455 1.104704 2.181336 3.466733 15 H 2.174785 1.106994 2.173551 2.782283 3.137362 16 H 1.111912 2.179225 2.900146 3.561195 3.100787 6 7 8 9 10 6 C 0.000000 7 H 2.151481 0.000000 8 H 3.465111 2.578072 0.000000 9 H 3.157466 3.824340 2.517684 0.000000 10 H 3.305149 4.903849 4.326036 2.424695 0.000000 11 H 2.120734 4.212455 5.002170 3.827700 2.455122 12 H 1.087764 2.449458 4.342359 4.151205 4.206646 13 H 3.114580 4.325413 3.883693 3.077999 1.771724 14 H 3.918734 4.328017 2.499461 1.770065 2.591100 15 H 2.905772 2.435234 1.770189 3.087557 3.832631 16 H 2.131701 1.770822 2.437487 2.712437 4.276649 11 12 13 14 15 11 H 0.000000 12 H 2.478773 0.000000 13 H 2.607403 4.047696 0.000000 14 H 4.344638 5.005612 2.429516 0.000000 15 H 4.123588 3.798190 2.738787 2.520361 0.000000 16 H 4.039292 2.625690 4.361190 3.868946 3.080530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488627 0.039467 -0.122471 2 6 0 0.689620 -1.197599 0.318835 3 6 0 -0.711274 -1.190864 -0.308729 4 6 0 -1.489891 0.068945 0.107954 5 6 0 -0.653424 1.313523 0.043565 6 6 0 0.680920 1.301631 -0.038424 7 1 0 2.408059 0.130748 0.485877 8 1 0 1.230375 -2.118752 0.039482 9 1 0 -0.623144 -1.225104 -1.411238 10 1 0 -2.389745 0.180856 -0.527188 11 1 0 -1.213838 2.245283 0.091686 12 1 0 1.259667 2.222173 -0.068179 13 1 0 -1.862519 -0.048302 1.148677 14 1 0 -1.268447 -2.097751 -0.012952 15 1 0 0.602986 -1.209047 1.422374 16 1 0 1.829141 -0.090724 -1.172922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7067662 4.5459579 2.5459048 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 146.4501473727 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000424 0.000081 0.001828 Ang= -0.22 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) = -0.616479928385E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188565 -0.000191178 -0.001070645 2 6 -0.000145657 0.000333957 0.000032709 3 6 -0.000027570 0.000739870 0.000416825 4 6 0.000293684 -0.000724423 0.000632549 5 6 -0.000189461 -0.000036919 0.000257805 6 6 -0.000128824 -0.000354175 -0.000236374 7 1 0.000224442 -0.000001774 0.000495213 8 1 0.000108572 -0.000226491 -0.000071339 9 1 -0.000129520 0.000073908 -0.000202147 10 1 -0.000027413 -0.000002477 -0.000220926 11 1 -0.000099138 0.000090820 -0.000099747 12 1 0.000260106 0.000156723 -0.000025497 13 1 -0.000035621 -0.000060503 -0.000441070 14 1 -0.000006041 0.000154337 0.000050918 15 1 0.000042960 -0.000010515 -0.000006891 16 1 0.000048046 0.000058842 0.000488617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070645 RMS 0.000304709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811721 RMS 0.000153355 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.86D-05 DEPred=-3.86D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 4.0198D+00 2.2805D-01 Trust test= 1.26D+00 RLast= 7.60D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00248 0.00648 0.01592 0.01704 Eigenvalues --- 0.02683 0.03345 0.04060 0.04227 0.04753 Eigenvalues --- 0.05156 0.05605 0.05782 0.06987 0.08019 Eigenvalues --- 0.08169 0.09347 0.09490 0.09677 0.11665 Eigenvalues --- 0.11971 0.15860 0.16035 0.18109 0.18974 Eigenvalues --- 0.21826 0.27028 0.27876 0.28947 0.31234 Eigenvalues --- 0.31571 0.32152 0.32395 0.32495 0.32574 Eigenvalues --- 0.32651 0.32723 0.33974 0.34708 0.35555 Eigenvalues --- 0.41103 0.67914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.51325769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66874 -0.49295 -0.26995 0.09416 Iteration 1 RMS(Cart)= 0.00894901 RMS(Int)= 0.00005502 Iteration 2 RMS(Cart)= 0.00005919 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90520 -0.00018 -0.00083 0.00022 -0.00064 2.90457 R2 2.83617 -0.00005 -0.00092 0.00106 0.00011 2.83629 R3 2.09050 0.00049 0.00043 0.00172 0.00215 2.09264 R4 2.10121 -0.00043 0.00032 -0.00160 -0.00128 2.09993 R5 2.90083 -0.00008 -0.00063 0.00041 -0.00022 2.90061 R6 2.08639 0.00026 0.00116 0.00034 0.00150 2.08789 R7 2.09191 -0.00001 -0.00023 0.00014 -0.00008 2.09183 R8 2.90735 -0.00081 -0.00218 -0.00092 -0.00308 2.90427 R9 2.09109 0.00018 0.00068 0.00031 0.00099 2.09208 R10 2.08759 -0.00011 -0.00112 0.00047 -0.00065 2.08694 R11 2.83635 -0.00006 0.00055 -0.00121 -0.00064 2.83571 R12 2.09211 0.00016 -0.00093 0.00113 0.00020 2.09232 R13 2.10066 -0.00037 0.00089 -0.00164 -0.00075 2.09991 R14 2.52640 0.00024 -0.00025 0.00035 0.00011 2.52651 R15 2.05673 0.00012 0.00021 0.00008 0.00029 2.05701 R16 2.05558 0.00028 0.00023 0.00083 0.00106 2.05664 A1 1.96159 -0.00015 0.00186 -0.00035 0.00141 1.96301 A2 1.91824 -0.00004 -0.00129 -0.00163 -0.00288 1.91536 A3 1.91360 0.00014 0.00080 0.00178 0.00259 1.91619 A4 1.92528 0.00006 -0.00167 -0.00177 -0.00341 1.92186 A5 1.89250 0.00003 0.00014 0.00222 0.00237 1.89487 A6 1.84903 -0.00002 0.00009 -0.00015 -0.00007 1.84897 A7 1.93202 0.00000 0.00171 0.00046 0.00211 1.93413 A8 1.92215 -0.00008 -0.00071 0.00022 -0.00046 1.92169 A9 1.91256 0.00006 0.00014 -0.00063 -0.00049 1.91207 A10 1.92538 0.00010 -0.00082 0.00037 -0.00043 1.92495 A11 1.91364 -0.00007 -0.00024 -0.00010 -0.00032 1.91332 A12 1.85661 -0.00001 -0.00016 -0.00035 -0.00053 1.85608 A13 1.93342 0.00022 0.00084 0.00100 0.00184 1.93526 A14 1.91188 0.00002 0.00083 0.00017 0.00101 1.91289 A15 1.92541 0.00000 -0.00093 0.00059 -0.00035 1.92506 A16 1.91292 -0.00008 0.00060 -0.00238 -0.00179 1.91114 A17 1.92246 -0.00021 -0.00188 0.00095 -0.00092 1.92153 A18 1.85618 0.00005 0.00053 -0.00041 0.00011 1.85630 A19 1.96637 -0.00002 -0.00028 -0.00143 -0.00168 1.96469 A20 1.91638 -0.00008 -0.00140 -0.00034 -0.00174 1.91463 A21 1.91436 -0.00003 -0.00002 0.00179 0.00177 1.91613 A22 1.92255 0.00000 0.00061 -0.00207 -0.00147 1.92108 A23 1.89066 0.00014 0.00146 0.00236 0.00383 1.89448 A24 1.84971 -0.00001 -0.00037 -0.00017 -0.00054 1.84916 A25 2.15494 -0.00011 -0.00057 -0.00039 -0.00097 2.15397 A26 2.00538 -0.00001 0.00071 -0.00036 0.00034 2.00571 A27 2.12263 0.00012 -0.00002 0.00080 0.00076 2.12339 A28 2.15083 0.00005 0.00104 0.00145 0.00243 2.15326 A29 2.00846 -0.00013 -0.00069 -0.00131 -0.00200 2.00646 A30 2.12372 0.00009 -0.00024 -0.00016 -0.00039 2.12333 D1 0.79361 -0.00009 -0.01039 -0.00581 -0.01620 0.77741 D2 2.92748 -0.00003 -0.01075 -0.00489 -0.01563 2.91184 D3 -1.31914 -0.00004 -0.01128 -0.00556 -0.01683 -1.33598 D4 2.94493 -0.00015 -0.01216 -0.00953 -0.02170 2.92323 D5 -1.20439 -0.00008 -0.01252 -0.00861 -0.02114 -1.22553 D6 0.83217 -0.00010 -0.01305 -0.00928 -0.02234 0.80984 D7 -1.31252 -0.00012 -0.01233 -0.00962 -0.02195 -1.33447 D8 0.82135 -0.00005 -0.01269 -0.00869 -0.02139 0.79996 D9 2.85791 -0.00007 -0.01322 -0.00937 -0.02258 2.83533 D10 -0.30391 0.00001 0.01474 0.00431 0.01905 -0.28486 D11 2.85751 -0.00001 0.01134 0.00549 0.01682 2.87434 D12 -2.45129 0.00012 0.01630 0.00796 0.02427 -2.42702 D13 0.71014 0.00010 0.01289 0.00914 0.02204 0.73218 D14 1.81433 0.00010 0.01702 0.00784 0.02486 1.83919 D15 -1.30743 0.00008 0.01362 0.00902 0.02264 -1.28479 D16 -1.03901 -0.00014 0.00271 0.00023 0.00296 -1.03606 D17 1.07329 -0.00008 0.00456 -0.00199 0.00258 1.07587 D18 3.11084 -0.00002 0.00516 -0.00205 0.00312 3.11395 D19 3.11219 -0.00011 0.00300 -0.00061 0.00241 3.11460 D20 -1.05869 -0.00005 0.00486 -0.00283 0.00203 -1.05666 D21 0.97886 0.00002 0.00545 -0.00289 0.00257 0.98143 D22 1.07310 -0.00011 0.00383 -0.00034 0.00349 1.07659 D23 -3.09778 -0.00005 0.00568 -0.00256 0.00311 -3.09467 D24 -1.06023 0.00001 0.00627 -0.00262 0.00365 -1.05658 D25 0.76212 0.00007 0.00144 0.00488 0.00631 0.76843 D26 2.91191 0.00000 0.00101 0.00096 0.00196 2.91387 D27 -1.34536 -0.00008 -0.00026 0.00158 0.00132 -1.34404 D28 -1.34957 -0.00004 -0.00056 0.00559 0.00503 -1.34454 D29 0.80022 -0.00012 -0.00099 0.00167 0.00069 0.80090 D30 2.82614 -0.00019 -0.00226 0.00230 0.00005 2.82618 D31 2.89717 0.00007 -0.00046 0.00694 0.00648 2.90365 D32 -1.23622 0.00000 -0.00089 0.00302 0.00213 -1.23409 D33 0.78969 -0.00008 -0.00215 0.00365 0.00149 0.79119 D34 -0.27177 0.00000 0.00249 -0.00590 -0.00341 -0.27518 D35 2.89338 -0.00007 -0.00215 -0.00856 -0.01070 2.88268 D36 -2.41812 0.00012 0.00404 -0.00293 0.00111 -2.41701 D37 0.74704 0.00005 -0.00060 -0.00559 -0.00618 0.74085 D38 1.84922 0.00005 0.00334 -0.00294 0.00040 1.84962 D39 -1.26881 -0.00002 -0.00130 -0.00559 -0.00689 -1.27571 D40 0.03772 -0.00001 -0.01117 0.00160 -0.00957 0.02815 D41 -3.12498 0.00001 -0.00755 0.00033 -0.00721 -3.13219 D42 -3.12896 0.00006 -0.00622 0.00441 -0.00181 -3.13077 D43 -0.00848 0.00008 -0.00259 0.00314 0.00055 -0.00793 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.035545 0.001800 NO RMS Displacement 0.008948 0.001200 NO Predicted change in Energy=-1.508345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277574 1.515357 -0.058058 2 6 0 -1.254124 0.359542 0.211946 3 6 0 -2.569549 0.567224 -0.551309 4 6 0 -3.242879 1.884266 -0.134171 5 6 0 -2.270773 3.023559 -0.040339 6 6 0 -0.945031 2.857979 0.009466 7 1 0 0.562615 1.471108 0.661950 8 1 0 -0.792542 -0.602469 -0.074772 9 1 0 -2.368710 0.583451 -1.639899 10 1 0 -4.051529 2.132642 -0.848523 11 1 0 -2.725089 4.011877 0.001036 12 1 0 -0.266067 3.705087 0.086066 13 1 0 -3.736086 1.758217 0.853592 14 1 0 -3.253549 -0.281457 -0.373838 15 1 0 -1.460436 0.294780 1.297570 16 1 0 0.176955 1.396395 -1.065078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537030 0.000000 3 C 2.528913 1.534938 0.000000 4 C 2.989133 2.529768 1.536872 0.000000 5 C 2.499566 2.862553 2.526645 1.500594 0.000000 6 C 1.500897 2.525614 2.863754 2.499770 1.336970 7 H 1.107378 2.176838 3.478427 3.909768 3.306267 8 H 2.179600 1.104866 2.180144 3.491637 3.915920 9 H 2.782718 2.172963 1.107081 2.173363 2.919300 10 H 3.904946 3.477636 2.176036 1.107206 2.148950 11 H 3.496632 3.943067 3.492121 2.193882 1.088525 12 H 2.194498 3.490670 3.944421 3.496470 2.121157 13 H 3.584884 2.920298 2.180142 1.111224 2.132450 14 H 3.490656 2.179844 1.104361 2.178970 3.464131 15 H 2.174096 1.106950 2.173180 2.784502 3.145295 16 H 1.111233 2.180331 2.914579 3.577691 3.112736 6 7 8 9 10 6 C 0.000000 7 H 2.149917 0.000000 8 H 3.464831 2.584362 0.000000 9 H 3.149722 3.831332 2.518002 0.000000 10 H 3.303420 4.899946 4.324410 2.420361 0.000000 11 H 2.121357 4.207293 5.003267 3.817562 2.452084 12 H 1.088325 2.451330 4.342590 4.140613 4.204255 13 H 3.116410 4.312538 3.885763 3.076896 1.771128 14 H 3.915640 4.325210 2.499809 1.770287 2.586498 15 H 2.914591 2.424972 1.770440 3.088206 3.833694 16 H 2.133009 1.771141 2.432302 2.733443 4.297561 11 12 13 14 15 11 H 0.000000 12 H 2.479544 0.000000 13 H 2.613035 4.052213 0.000000 14 H 4.341949 5.002909 2.428930 0.000000 15 H 4.134871 3.811096 2.741778 2.518116 0.000000 16 H 4.049593 2.617529 4.373112 3.880897 3.078426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489955 0.053948 -0.116673 2 6 0 0.701209 -1.193043 0.313855 3 6 0 -0.700802 -1.194346 -0.310964 4 6 0 -1.490388 0.054372 0.112397 5 6 0 -0.666862 1.306954 0.044401 6 6 0 0.667292 1.307100 -0.042318 7 1 0 2.397870 0.156734 0.508957 8 1 0 1.249944 -2.107711 0.025753 9 1 0 -0.615602 -1.221184 -1.414435 10 1 0 -2.392612 0.157988 -0.520975 11 1 0 -1.236770 2.233394 0.086838 12 1 0 1.237065 2.233539 -0.081323 13 1 0 -1.860323 -0.069349 1.152906 14 1 0 -1.249462 -2.107244 -0.019073 15 1 0 0.616490 -1.215135 1.417336 16 1 0 1.850977 -0.070944 -1.160178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114387 4.5423467 2.5453722 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 146.4485377369 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000674 0.000237 -0.004748 Ang= -0.55 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) = -0.618314657891E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019205 0.000009546 -0.000403013 2 6 -0.000113175 -0.000060786 -0.000133601 3 6 0.000310405 0.000004116 -0.000041705 4 6 -0.000122804 -0.000089795 0.000614792 5 6 0.000080862 0.000111643 -0.000018412 6 6 0.000011176 -0.000061416 -0.000099884 7 1 0.000097953 0.000022392 0.000140280 8 1 -0.000055881 0.000070226 0.000006072 9 1 0.000023319 -0.000074489 -0.000009612 10 1 -0.000232007 0.000098495 -0.000192130 11 1 0.000004385 0.000007272 0.000029522 12 1 0.000071899 0.000032935 0.000021030 13 1 0.000075148 0.000038005 -0.000260614 14 1 -0.000071466 -0.000147113 0.000031820 15 1 -0.000016380 -0.000008600 0.000021846 16 1 -0.000082638 0.000047568 0.000293610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614792 RMS 0.000150048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315502 RMS 0.000075498 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.83D-05 DEPred=-1.51D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 4.0198D+00 2.5408D-01 Trust test= 1.22D+00 RLast= 8.47D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00229 0.00605 0.01592 0.01669 Eigenvalues --- 0.02737 0.03246 0.04031 0.04176 0.04752 Eigenvalues --- 0.05152 0.05576 0.05765 0.06970 0.08038 Eigenvalues --- 0.08221 0.09350 0.09501 0.09674 0.11673 Eigenvalues --- 0.12000 0.15842 0.16039 0.18269 0.18921 Eigenvalues --- 0.21845 0.27174 0.27822 0.28616 0.30974 Eigenvalues --- 0.31718 0.32205 0.32385 0.32576 0.32601 Eigenvalues --- 0.32669 0.32859 0.33982 0.34707 0.35811 Eigenvalues --- 0.45331 0.67608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.58191528D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11194 -0.05701 -0.01690 -0.05768 0.01966 Iteration 1 RMS(Cart)= 0.00285697 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90457 0.00007 -0.00013 0.00025 0.00011 2.90468 R2 2.83629 -0.00005 -0.00006 -0.00025 -0.00032 2.83597 R3 2.09264 0.00016 0.00028 0.00044 0.00072 2.09336 R4 2.09993 -0.00030 -0.00008 -0.00087 -0.00095 2.09898 R5 2.90061 -0.00016 -0.00013 -0.00062 -0.00075 2.89986 R6 2.08789 -0.00009 0.00030 -0.00034 -0.00005 2.08785 R7 2.09183 0.00002 -0.00003 0.00009 0.00006 2.09189 R8 2.90427 0.00025 -0.00035 0.00060 0.00026 2.90452 R9 2.09208 0.00001 0.00021 -0.00018 0.00003 2.09211 R10 2.08694 0.00016 -0.00025 0.00059 0.00034 2.08728 R11 2.83571 0.00019 -0.00003 0.00057 0.00055 2.83626 R12 2.09232 0.00032 -0.00011 0.00091 0.00080 2.09312 R13 2.09991 -0.00027 0.00005 -0.00089 -0.00084 2.09907 R14 2.52651 0.00005 0.00008 -0.00008 0.00001 2.52651 R15 2.05701 0.00001 0.00005 -0.00004 0.00001 2.05703 R16 2.05664 0.00007 0.00014 0.00017 0.00031 2.05695 A1 1.96301 0.00002 0.00042 0.00032 0.00071 1.96372 A2 1.91536 0.00002 -0.00055 -0.00005 -0.00059 1.91477 A3 1.91619 0.00000 0.00044 0.00022 0.00067 1.91686 A4 1.92186 -0.00004 -0.00063 -0.00056 -0.00118 1.92068 A5 1.89487 0.00000 0.00033 0.00005 0.00038 1.89525 A6 1.84897 0.00000 -0.00001 0.00000 -0.00001 1.84895 A7 1.93413 0.00006 0.00047 0.00052 0.00097 1.93510 A8 1.92169 -0.00001 -0.00010 -0.00004 -0.00013 1.92156 A9 1.91207 -0.00001 -0.00006 0.00007 0.00001 1.91209 A10 1.92495 -0.00003 -0.00014 -0.00031 -0.00045 1.92450 A11 1.91332 -0.00003 -0.00010 -0.00023 -0.00033 1.91299 A12 1.85608 0.00001 -0.00008 -0.00003 -0.00012 1.85596 A13 1.93526 -0.00002 0.00018 -0.00020 -0.00002 1.93523 A14 1.91289 -0.00003 0.00018 -0.00013 0.00006 1.91295 A15 1.92506 -0.00001 -0.00009 -0.00026 -0.00034 1.92472 A16 1.91114 0.00006 0.00010 0.00053 0.00063 1.91176 A17 1.92153 0.00001 -0.00048 0.00023 -0.00025 1.92128 A18 1.85630 -0.00002 0.00010 -0.00017 -0.00006 1.85624 A19 1.96469 -0.00007 -0.00031 -0.00046 -0.00077 1.96391 A20 1.91463 0.00004 -0.00046 0.00026 -0.00021 1.91443 A21 1.91613 0.00003 0.00035 0.00005 0.00041 1.91654 A22 1.92108 0.00000 -0.00012 0.00003 -0.00010 1.92098 A23 1.89448 0.00003 0.00067 0.00024 0.00091 1.89540 A24 1.84916 -0.00003 -0.00010 -0.00010 -0.00019 1.84897 A25 2.15397 0.00000 -0.00020 0.00002 -0.00018 2.15379 A26 2.00571 0.00001 0.00013 0.00010 0.00023 2.00594 A27 2.12339 -0.00001 0.00008 -0.00012 -0.00004 2.12334 A28 2.15326 0.00001 0.00039 0.00011 0.00048 2.15374 A29 2.00646 -0.00004 -0.00025 -0.00028 -0.00052 2.00593 A30 2.12333 0.00003 -0.00010 0.00016 0.00007 2.12340 D1 0.77741 0.00001 -0.00317 -0.00186 -0.00503 0.77238 D2 2.91184 0.00001 -0.00311 -0.00193 -0.00504 2.90680 D3 -1.33598 0.00001 -0.00330 -0.00195 -0.00526 -1.34123 D4 2.92323 -0.00001 -0.00410 -0.00239 -0.00649 2.91674 D5 -1.22553 -0.00002 -0.00403 -0.00246 -0.00650 -1.23202 D6 0.80984 -0.00001 -0.00423 -0.00248 -0.00671 0.80313 D7 -1.33447 0.00000 -0.00417 -0.00229 -0.00646 -1.34093 D8 0.79996 -0.00001 -0.00411 -0.00236 -0.00647 0.79349 D9 2.83533 0.00000 -0.00430 -0.00239 -0.00669 2.82864 D10 -0.28486 0.00005 0.00399 0.00238 0.00637 -0.27849 D11 2.87434 0.00001 0.00209 0.00269 0.00478 2.87911 D12 -2.42702 0.00004 0.00487 0.00262 0.00749 -2.41953 D13 0.73218 0.00000 0.00297 0.00293 0.00590 0.73808 D14 1.83919 0.00006 0.00504 0.00290 0.00794 1.84713 D15 -1.28479 0.00002 0.00314 0.00321 0.00635 -1.27845 D16 -1.03606 -0.00002 0.00051 0.00017 0.00069 -1.03536 D17 1.07587 0.00003 0.00087 0.00062 0.00150 1.07737 D18 3.11395 -0.00002 0.00106 0.00020 0.00126 3.11521 D19 3.11460 -0.00003 0.00042 0.00008 0.00051 3.11511 D20 -1.05666 0.00002 0.00078 0.00054 0.00132 -1.05534 D21 0.98143 -0.00002 0.00097 0.00011 0.00108 0.98250 D22 1.07659 -0.00001 0.00067 0.00044 0.00111 1.07771 D23 -3.09467 0.00004 0.00103 0.00090 0.00192 -3.09274 D24 -1.05658 0.00000 0.00122 0.00047 0.00168 -1.05490 D25 0.76843 0.00001 0.00136 0.00132 0.00268 0.77110 D26 2.91387 -0.00001 0.00064 0.00122 0.00186 2.91573 D27 -1.34404 0.00000 0.00046 0.00128 0.00174 -1.34230 D28 -1.34454 0.00002 0.00094 0.00126 0.00220 -1.34234 D29 0.80090 0.00000 0.00023 0.00116 0.00139 0.80229 D30 2.82618 0.00000 0.00005 0.00122 0.00127 2.82745 D31 2.90365 -0.00001 0.00104 0.00101 0.00205 2.90571 D32 -1.23409 -0.00003 0.00032 0.00092 0.00124 -1.23285 D33 0.79119 -0.00002 0.00014 0.00098 0.00112 0.79231 D34 -0.27518 -0.00001 -0.00068 -0.00127 -0.00196 -0.27714 D35 2.88268 0.00001 -0.00159 -0.00085 -0.00244 2.88024 D36 -2.41701 -0.00002 0.00023 -0.00130 -0.00108 -2.41809 D37 0.74085 0.00001 -0.00068 -0.00088 -0.00156 0.73929 D38 1.84962 0.00000 0.00003 -0.00134 -0.00131 1.84831 D39 -1.27571 0.00003 -0.00088 -0.00091 -0.00179 -1.27750 D40 0.02815 0.00001 -0.00209 -0.00058 -0.00267 0.02548 D41 -3.13219 0.00005 -0.00007 -0.00092 -0.00098 -3.13317 D42 -3.13077 -0.00002 -0.00112 -0.00103 -0.00216 -3.13293 D43 -0.00793 0.00002 0.00090 -0.00137 -0.00047 -0.00840 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.011389 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-1.586347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277444 1.515486 -0.056787 2 6 0 -1.254330 0.359225 0.210408 3 6 0 -2.569832 0.567712 -0.551695 4 6 0 -3.243208 1.884168 -0.132287 5 6 0 -2.270796 3.023801 -0.041179 6 6 0 -0.945004 2.858060 0.006826 7 1 0 0.559228 1.472699 0.667977 8 1 0 -0.792852 -0.602123 -0.078599 9 1 0 -2.369716 0.584693 -1.640424 10 1 0 -4.053790 2.132355 -0.845171 11 1 0 -2.724829 4.012295 -0.000712 12 1 0 -0.265592 3.705274 0.080555 13 1 0 -3.734296 1.757631 0.855970 14 1 0 -3.253676 -0.281360 -0.374368 15 1 0 -1.460575 0.291777 1.295910 16 1 0 0.182342 1.395866 -1.060786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537089 0.000000 3 C 2.529477 1.534539 0.000000 4 C 2.989546 2.529531 1.537008 0.000000 5 C 2.499742 2.862947 2.526346 1.500882 0.000000 6 C 1.500730 2.526125 2.863163 2.499912 1.336974 7 H 1.107761 2.176738 3.478163 3.907461 3.304218 8 H 2.179539 1.104842 2.179447 3.491242 3.915743 9 H 2.784221 2.172671 1.107098 2.173960 2.918325 10 H 3.906772 3.477817 2.176320 1.107630 2.149453 11 H 3.496697 3.943584 3.491813 2.194300 1.088533 12 H 2.194123 3.491492 3.943800 3.496845 2.121337 13 H 3.583517 2.919336 2.180231 1.110780 2.133048 14 H 3.491056 2.179379 1.104541 2.179042 3.464269 15 H 2.174179 1.106979 2.172610 2.784464 3.147733 16 H 1.110732 2.180501 2.918814 3.582589 3.115712 6 7 8 9 10 6 C 0.000000 7 H 2.149200 0.000000 8 H 3.464580 2.586577 0.000000 9 H 3.148243 3.833534 2.516809 0.000000 10 H 3.304103 4.899459 4.324201 2.421527 0.000000 11 H 2.121341 4.204964 5.003144 3.816179 2.452229 12 H 1.088489 2.451486 4.342465 4.138495 4.204937 13 H 3.116431 4.307074 3.885094 3.077312 1.770981 14 H 3.915512 4.324516 2.499204 1.770405 2.586089 15 H 2.917767 2.422495 1.770364 3.087782 3.833630 16 H 2.132773 1.771036 2.430567 2.739887 4.305081 11 12 13 14 15 11 H 0.000000 12 H 2.479660 0.000000 13 H 2.614658 4.052961 0.000000 14 H 4.342208 5.002885 2.429447 0.000000 15 H 4.137852 3.815369 2.740819 2.516650 0.000000 16 H 4.052296 2.614703 4.375487 3.884646 3.077695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490403 0.052612 -0.114592 2 6 0 0.699608 -1.194399 0.312314 3 6 0 -0.702221 -1.193063 -0.311933 4 6 0 -1.490389 0.055845 0.113995 5 6 0 -0.665527 1.307792 0.044151 6 6 0 0.668547 1.306301 -0.043837 7 1 0 2.395012 0.155459 0.516469 8 1 0 1.247067 -2.109008 0.021701 9 1 0 -0.617446 -1.218823 -1.415480 10 1 0 -2.393991 0.160384 -0.518002 11 1 0 -1.234304 2.234969 0.085861 12 1 0 1.239454 2.232137 -0.085092 13 1 0 -1.858654 -0.068170 1.154587 14 1 0 -1.251773 -2.105893 -0.020824 15 1 0 0.614832 -1.219579 1.415754 16 1 0 1.857273 -0.072007 -1.155554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113649 4.5418282 2.5449861 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 146.4446947919 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000091 0.000545 Ang= -0.07 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) = -0.618487187160E-02 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071531 -0.000035592 -0.000134064 2 6 0.000046354 -0.000087330 -0.000031515 3 6 0.000057436 0.000019269 -0.000073685 4 6 -0.000014704 0.000041688 0.000233616 5 6 -0.000029225 -0.000004074 -0.000038551 6 6 -0.000054486 0.000051999 0.000018512 7 1 0.000034150 -0.000006905 0.000036382 8 1 -0.000003371 0.000041055 0.000017138 9 1 -0.000008567 -0.000016584 0.000009424 10 1 -0.000072853 0.000070056 -0.000064763 11 1 -0.000005115 -0.000021779 0.000002540 12 1 0.000005905 0.000007332 0.000004032 13 1 0.000049575 0.000036326 -0.000105807 14 1 -0.000051202 -0.000095335 -0.000004543 15 1 0.000011852 0.000008197 0.000035795 16 1 -0.000037280 -0.000008323 0.000095488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233616 RMS 0.000059140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139225 RMS 0.000033006 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.73D-06 DEPred=-1.59D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 4.0198D+00 7.8247D-02 Trust test= 1.09D+00 RLast= 2.61D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00223 0.00622 0.01595 0.01662 Eigenvalues --- 0.02749 0.03171 0.04007 0.04182 0.04759 Eigenvalues --- 0.05146 0.05595 0.05759 0.06982 0.08096 Eigenvalues --- 0.08279 0.09367 0.09539 0.09775 0.11650 Eigenvalues --- 0.12010 0.15820 0.16087 0.18300 0.18873 Eigenvalues --- 0.21845 0.26770 0.28287 0.28611 0.30437 Eigenvalues --- 0.31719 0.32215 0.32372 0.32569 0.32604 Eigenvalues --- 0.32674 0.32929 0.34181 0.34713 0.36145 Eigenvalues --- 0.42448 0.67491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.66540563D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18712 -0.12819 -0.15224 0.06297 0.03033 Iteration 1 RMS(Cart)= 0.00060927 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90468 0.00002 0.00008 -0.00002 0.00006 2.90473 R2 2.83597 0.00008 0.00008 0.00012 0.00020 2.83617 R3 2.09336 0.00005 0.00026 -0.00001 0.00025 2.09361 R4 2.09898 -0.00010 -0.00038 -0.00006 -0.00044 2.09854 R5 2.89986 0.00008 -0.00009 0.00029 0.00019 2.90005 R6 2.08785 -0.00004 -0.00006 -0.00007 -0.00013 2.08772 R7 2.09189 0.00003 0.00004 0.00007 0.00011 2.09200 R8 2.90452 0.00014 0.00014 0.00012 0.00026 2.90478 R9 2.09211 -0.00001 0.00000 -0.00006 -0.00006 2.09205 R10 2.08728 0.00010 0.00019 0.00016 0.00035 2.08763 R11 2.83626 -0.00004 -0.00001 -0.00010 -0.00011 2.83614 R12 2.09312 0.00011 0.00037 0.00005 0.00042 2.09353 R13 2.09907 -0.00012 -0.00040 -0.00011 -0.00052 2.09855 R14 2.52651 0.00001 0.00004 -0.00008 -0.00004 2.52647 R15 2.05703 -0.00002 0.00001 -0.00006 -0.00004 2.05698 R16 2.05695 0.00001 0.00010 -0.00004 0.00007 2.05702 A1 1.96372 -0.00001 -0.00016 0.00022 0.00009 1.96381 A2 1.91477 0.00000 -0.00011 -0.00008 -0.00020 1.91457 A3 1.91686 -0.00001 0.00023 -0.00021 0.00002 1.91688 A4 1.92068 0.00001 -0.00019 0.00003 -0.00017 1.92051 A5 1.89525 0.00002 0.00026 0.00001 0.00026 1.89551 A6 1.84895 0.00000 -0.00002 0.00002 0.00000 1.84896 A7 1.93510 -0.00001 0.00004 0.00014 0.00020 1.93530 A8 1.92156 -0.00001 0.00007 -0.00018 -0.00012 1.92144 A9 1.91209 -0.00001 -0.00006 -0.00019 -0.00025 1.91183 A10 1.92450 0.00002 0.00004 0.00011 0.00014 1.92464 A11 1.91299 0.00001 -0.00005 0.00010 0.00004 1.91303 A12 1.85596 0.00000 -0.00003 0.00000 -0.00003 1.85593 A13 1.93523 -0.00001 0.00008 -0.00003 0.00006 1.93529 A14 1.91295 0.00000 0.00003 0.00008 0.00011 1.91306 A15 1.92472 0.00000 -0.00002 -0.00003 -0.00006 1.92466 A16 1.91176 0.00001 0.00005 -0.00001 0.00003 1.91180 A17 1.92128 0.00002 -0.00002 0.00011 0.00008 1.92136 A18 1.85624 -0.00001 -0.00012 -0.00011 -0.00023 1.85601 A19 1.96391 -0.00001 -0.00012 -0.00007 -0.00018 1.96373 A20 1.91443 0.00003 -0.00009 0.00023 0.00013 1.91456 A21 1.91654 0.00002 0.00026 0.00002 0.00028 1.91682 A22 1.92098 -0.00003 -0.00033 -0.00006 -0.00040 1.92058 A23 1.89540 -0.00001 0.00034 -0.00018 0.00016 1.89555 A24 1.84897 -0.00001 -0.00005 0.00006 0.00002 1.84899 A25 2.15379 0.00002 0.00003 -0.00001 0.00004 2.15383 A26 2.00594 -0.00002 -0.00007 -0.00002 -0.00010 2.00585 A27 2.12334 0.00001 0.00003 0.00002 0.00005 2.12340 A28 2.15374 0.00002 0.00006 0.00008 0.00016 2.15390 A29 2.00593 -0.00001 -0.00010 -0.00003 -0.00014 2.00580 A30 2.12340 -0.00001 0.00004 -0.00005 -0.00002 2.12338 D1 0.77238 0.00000 -0.00002 -0.00111 -0.00113 0.77125 D2 2.90680 0.00001 0.00010 -0.00099 -0.00089 2.90591 D3 -1.34123 -0.00001 0.00006 -0.00120 -0.00114 -1.34237 D4 2.91674 0.00000 -0.00046 -0.00097 -0.00143 2.91531 D5 -1.23202 0.00001 -0.00034 -0.00086 -0.00119 -1.23322 D6 0.80313 -0.00001 -0.00038 -0.00107 -0.00144 0.80168 D7 -1.34093 -0.00001 -0.00041 -0.00112 -0.00153 -1.34246 D8 0.79349 0.00000 -0.00029 -0.00100 -0.00129 0.79220 D9 2.82864 -0.00001 -0.00033 -0.00121 -0.00154 2.82710 D10 -0.27849 0.00000 0.00003 0.00088 0.00091 -0.27759 D11 2.87911 0.00000 -0.00039 0.00121 0.00082 2.87993 D12 -2.41953 0.00001 0.00043 0.00080 0.00122 -2.41830 D13 0.73808 0.00000 0.00000 0.00114 0.00114 0.73921 D14 1.84713 -0.00001 0.00041 0.00076 0.00117 1.84830 D15 -1.27845 -0.00001 -0.00002 0.00109 0.00108 -1.27737 D16 -1.03536 0.00001 -0.00002 0.00040 0.00037 -1.03500 D17 1.07737 0.00001 0.00010 0.00041 0.00051 1.07788 D18 3.11521 -0.00001 -0.00004 0.00031 0.00026 3.11548 D19 3.11511 0.00001 -0.00016 0.00045 0.00028 3.11539 D20 -1.05534 0.00001 -0.00004 0.00047 0.00043 -1.05492 D21 0.98250 -0.00001 -0.00018 0.00036 0.00018 0.98268 D22 1.07771 0.00000 -0.00011 0.00032 0.00021 1.07792 D23 -3.09274 0.00000 0.00001 0.00034 0.00035 -3.09239 D24 -1.05490 -0.00002 -0.00012 0.00023 0.00011 -1.05479 D25 0.77110 0.00000 -0.00008 0.00064 0.00057 0.77167 D26 2.91573 -0.00002 -0.00065 0.00068 0.00003 2.91576 D27 -1.34230 0.00000 -0.00061 0.00090 0.00029 -1.34201 D28 -1.34234 0.00000 -0.00019 0.00057 0.00038 -1.34196 D29 0.80229 -0.00002 -0.00077 0.00061 -0.00016 0.80213 D30 2.82745 0.00001 -0.00073 0.00083 0.00010 2.82755 D31 2.90571 0.00001 -0.00006 0.00065 0.00058 2.90629 D32 -1.23285 -0.00002 -0.00064 0.00069 0.00005 -1.23280 D33 0.79231 0.00001 -0.00060 0.00091 0.00031 0.79261 D34 -0.27714 -0.00001 0.00011 -0.00097 -0.00087 -0.27801 D35 2.88024 0.00000 0.00010 -0.00080 -0.00070 2.87955 D36 -2.41809 -0.00002 0.00055 -0.00118 -0.00063 -2.41872 D37 0.73929 -0.00001 0.00055 -0.00100 -0.00045 0.73884 D38 1.84831 0.00001 0.00060 -0.00112 -0.00052 1.84779 D39 -1.27750 0.00001 0.00059 -0.00094 -0.00034 -1.27784 D40 0.02548 0.00001 -0.00003 0.00016 0.00013 0.02561 D41 -3.13317 0.00001 0.00042 -0.00019 0.00022 -3.13295 D42 -3.13293 0.00000 -0.00003 -0.00003 -0.00006 -3.13299 D43 -0.00840 0.00000 0.00042 -0.00038 0.00004 -0.00836 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002353 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.868755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277316 1.515472 -0.056540 2 6 0 -1.254202 0.359022 0.210017 3 6 0 -2.569981 0.567761 -0.551744 4 6 0 -3.243331 1.884230 -0.131839 5 6 0 -2.270879 3.023813 -0.041522 6 6 0 -0.945107 2.858077 0.006461 7 1 0 0.558673 1.472891 0.669222 8 1 0 -0.792593 -0.602045 -0.079454 9 1 0 -2.370285 0.584881 -1.640514 10 1 0 -4.054291 2.132733 -0.844526 11 1 0 -2.724937 4.012285 -0.001449 12 1 0 -0.265674 3.705353 0.079818 13 1 0 -3.733913 1.757878 0.856386 14 1 0 -3.253835 -0.281555 -0.374475 15 1 0 -1.460159 0.291076 1.295604 16 1 0 0.183461 1.395685 -1.059806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537119 0.000000 3 C 2.529762 1.534642 0.000000 4 C 2.989799 2.529775 1.537144 0.000000 5 C 2.499922 2.863218 2.526258 1.500823 0.000000 6 C 1.500834 2.526312 2.863102 2.499867 1.336952 7 H 1.107891 2.176716 3.478289 3.907190 3.304070 8 H 2.179430 1.104774 2.179589 3.491479 3.915816 9 H 2.784869 2.172814 1.107065 2.174079 2.918056 10 H 3.907362 3.478306 2.176703 1.107851 2.149279 11 H 3.496850 3.943871 3.491645 2.194163 1.088509 12 H 2.194153 3.491715 3.943753 3.496817 2.121336 13 H 3.583330 2.919514 2.180355 1.110506 2.132908 14 H 3.491426 2.179565 1.104726 2.179360 3.464466 15 H 2.174065 1.107038 2.172775 2.784858 3.148495 16 H 1.110499 2.180367 2.919765 3.583672 3.116326 6 7 8 9 10 6 C 0.000000 7 H 2.149267 0.000000 8 H 3.464547 2.586851 0.000000 9 H 3.148187 3.834350 2.516906 0.000000 10 H 3.304138 4.899619 4.324699 2.421842 0.000000 11 H 2.121333 4.204809 5.003207 3.815680 2.451669 12 H 1.088526 2.451700 4.342429 4.138391 4.204898 13 H 3.116127 4.306106 3.885408 3.077323 1.770949 14 H 3.915690 4.324651 2.499493 1.770375 2.586593 15 H 2.918332 2.421720 1.770337 3.087951 3.834237 16 H 2.132882 1.770956 2.429959 2.741577 4.306754 11 12 13 14 15 11 H 0.000000 12 H 2.479675 0.000000 13 H 2.614625 4.052703 0.000000 14 H 4.342344 5.003092 2.429976 0.000000 15 H 4.138769 3.816048 2.741236 2.516812 0.000000 16 H 4.052838 2.614389 4.375934 3.885592 3.077273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490511 0.054698 -0.114270 2 6 0 0.701378 -1.193656 0.311896 3 6 0 -0.700707 -1.193961 -0.312031 4 6 0 -1.490526 0.053878 0.114461 5 6 0 -0.667415 1.306869 0.043946 6 6 0 0.666639 1.307217 -0.044026 7 1 0 2.394362 0.158921 0.517878 8 1 0 1.250145 -2.107225 0.020740 9 1 0 -0.616304 -1.219437 -1.415580 10 1 0 -2.394646 0.157503 -0.517331 11 1 0 -1.237529 2.233212 0.085324 12 1 0 1.236250 2.233880 -0.085571 13 1 0 -1.858175 -0.070478 1.154938 14 1 0 -1.248998 -2.107814 -0.021051 15 1 0 0.616962 -1.219490 1.415408 16 1 0 1.858653 -0.069338 -1.154604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112402 4.5412297 2.5446752 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 146.4410249349 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000010 -0.000687 Ang= -0.08 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) = -0.618507568493E-02 A.U. after 8 cycles NFock= 7 Conv=0.48D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017607 0.000011842 -0.000011273 2 6 -0.000017639 -0.000022980 -0.000011817 3 6 0.000014691 -0.000004824 -0.000002476 4 6 -0.000000175 -0.000004417 0.000020088 5 6 -0.000006611 0.000005521 -0.000006061 6 6 0.000016554 0.000007732 0.000012280 7 1 -0.000002392 0.000002354 -0.000002066 8 1 -0.000010539 0.000012384 0.000000731 9 1 0.000005506 -0.000002354 0.000010355 10 1 -0.000008953 0.000007686 -0.000007660 11 1 -0.000000732 -0.000000722 0.000001500 12 1 -0.000003985 -0.000005509 -0.000003300 13 1 0.000005853 0.000003664 -0.000006416 14 1 0.000003142 -0.000012434 -0.000001540 15 1 -0.000006568 0.000002758 0.000004127 16 1 -0.000005758 -0.000000700 0.000003529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022980 RMS 0.000008981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024219 RMS 0.000005359 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.04D-07 DEPred=-1.87D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.31D-03 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00243 0.00613 0.01600 0.01672 Eigenvalues --- 0.02738 0.03221 0.04001 0.04180 0.04753 Eigenvalues --- 0.05147 0.05601 0.05761 0.06981 0.08071 Eigenvalues --- 0.08376 0.09296 0.09552 0.09737 0.11596 Eigenvalues --- 0.12014 0.15824 0.16081 0.18232 0.18956 Eigenvalues --- 0.21830 0.24935 0.28145 0.28915 0.29701 Eigenvalues --- 0.31546 0.32117 0.32351 0.32433 0.32586 Eigenvalues --- 0.32629 0.32780 0.34463 0.34708 0.36712 Eigenvalues --- 0.39860 0.67468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.41301574D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99207 0.03766 -0.04801 0.01757 0.00071 Iteration 1 RMS(Cart)= 0.00021139 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90473 0.00002 0.00002 0.00005 0.00007 2.90481 R2 2.83617 0.00000 -0.00001 0.00003 0.00002 2.83619 R3 2.09361 0.00000 -0.00002 0.00001 -0.00001 2.09360 R4 2.09854 -0.00001 0.00000 -0.00004 -0.00004 2.09850 R5 2.90005 -0.00002 -0.00002 -0.00006 -0.00008 2.89998 R6 2.08772 -0.00002 -0.00003 -0.00003 -0.00006 2.08766 R7 2.09200 0.00001 0.00000 0.00002 0.00002 2.09202 R8 2.90478 0.00001 0.00007 -0.00004 0.00003 2.90481 R9 2.09205 -0.00001 -0.00002 -0.00001 -0.00002 2.09203 R10 2.08763 0.00001 0.00002 0.00000 0.00002 2.08765 R11 2.83614 0.00001 0.00003 -0.00001 0.00002 2.83616 R12 2.09353 0.00001 0.00002 0.00004 0.00005 2.09359 R13 2.09855 -0.00001 -0.00001 -0.00005 -0.00005 2.09850 R14 2.52647 0.00001 0.00000 0.00002 0.00002 2.52649 R15 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R16 2.05702 -0.00001 -0.00001 -0.00001 -0.00002 2.05699 A1 1.96381 0.00000 -0.00001 -0.00008 -0.00009 1.96373 A2 1.91457 0.00000 0.00004 0.00000 0.00004 1.91461 A3 1.91688 0.00000 -0.00003 0.00001 -0.00002 1.91686 A4 1.92051 0.00000 0.00003 -0.00002 0.00001 1.92052 A5 1.89551 0.00000 -0.00003 0.00007 0.00003 1.89554 A6 1.84896 0.00000 0.00000 0.00003 0.00003 1.84898 A7 1.93530 0.00000 -0.00001 -0.00010 -0.00011 1.93519 A8 1.92144 0.00000 0.00001 0.00005 0.00006 1.92150 A9 1.91183 0.00000 0.00001 0.00001 0.00002 1.91185 A10 1.92464 -0.00001 -0.00001 0.00001 0.00000 1.92464 A11 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A12 1.85593 0.00000 0.00001 0.00005 0.00005 1.85598 A13 1.93529 0.00000 -0.00004 -0.00007 -0.00011 1.93518 A14 1.91306 0.00000 -0.00002 -0.00003 -0.00005 1.91301 A15 1.92466 0.00000 0.00000 0.00001 0.00000 1.92466 A16 1.91180 0.00000 0.00005 -0.00002 0.00003 1.91183 A17 1.92136 0.00001 0.00001 0.00011 0.00012 1.92148 A18 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A19 1.96373 0.00000 0.00001 -0.00004 -0.00003 1.96370 A20 1.91456 0.00000 0.00002 0.00001 0.00003 1.91460 A21 1.91682 0.00000 -0.00002 0.00006 0.00004 1.91686 A22 1.92058 0.00000 0.00003 -0.00007 -0.00005 1.92054 A23 1.89555 0.00000 -0.00004 0.00004 -0.00001 1.89555 A24 1.84899 0.00000 0.00000 0.00002 0.00002 1.84900 A25 2.15383 0.00000 0.00001 -0.00001 0.00000 2.15383 A26 2.00585 0.00000 0.00000 -0.00001 -0.00001 2.00583 A27 2.12340 0.00000 -0.00002 0.00003 0.00001 2.12340 A28 2.15390 -0.00001 -0.00003 -0.00001 -0.00004 2.15385 A29 2.00580 0.00000 0.00002 0.00000 0.00002 2.00582 A30 2.12338 0.00000 0.00001 0.00001 0.00002 2.12340 D1 0.77125 0.00000 0.00016 0.00025 0.00041 0.77166 D2 2.90591 0.00000 0.00015 0.00023 0.00038 2.90629 D3 -1.34237 0.00000 0.00017 0.00032 0.00049 -1.34189 D4 2.91531 0.00000 0.00022 0.00017 0.00040 2.91570 D5 -1.23322 0.00000 0.00021 0.00015 0.00037 -1.23285 D6 0.80168 0.00000 0.00023 0.00024 0.00047 0.80215 D7 -1.34246 0.00000 0.00023 0.00021 0.00044 -1.34202 D8 0.79220 0.00000 0.00022 0.00019 0.00041 0.79261 D9 2.82710 0.00000 0.00023 0.00028 0.00052 2.82761 D10 -0.27759 0.00000 -0.00018 -0.00008 -0.00025 -0.27784 D11 2.87993 0.00000 -0.00019 0.00005 -0.00014 2.87979 D12 -2.41830 0.00000 -0.00024 -0.00001 -0.00025 -2.41856 D13 0.73921 0.00000 -0.00025 0.00011 -0.00014 0.73907 D14 1.84830 0.00000 -0.00024 -0.00007 -0.00031 1.84799 D15 -1.27737 0.00000 -0.00025 0.00005 -0.00020 -1.27757 D16 -1.03500 0.00000 -0.00004 -0.00034 -0.00038 -1.03538 D17 1.07788 0.00000 -0.00001 -0.00042 -0.00043 1.07745 D18 3.11548 0.00000 -0.00002 -0.00043 -0.00046 3.11502 D19 3.11539 0.00000 -0.00004 -0.00034 -0.00038 3.11501 D20 -1.05492 0.00000 -0.00001 -0.00043 -0.00043 -1.05535 D21 0.98268 0.00000 -0.00002 -0.00044 -0.00046 0.98223 D22 1.07792 0.00000 -0.00004 -0.00040 -0.00043 1.07748 D23 -3.09239 0.00000 -0.00001 -0.00048 -0.00049 -3.09288 D24 -1.05479 0.00000 -0.00002 -0.00049 -0.00051 -1.05530 D25 0.77167 0.00000 -0.00004 0.00021 0.00017 0.77184 D26 2.91576 0.00000 0.00002 0.00009 0.00011 2.91587 D27 -1.34201 0.00000 0.00003 0.00015 0.00018 -1.34183 D28 -1.34196 0.00000 -0.00003 0.00030 0.00028 -1.34168 D29 0.80213 0.00000 0.00003 0.00019 0.00022 0.80235 D30 2.82755 0.00001 0.00004 0.00024 0.00028 2.82783 D31 2.90629 0.00000 -0.00006 0.00024 0.00019 2.90648 D32 -1.23280 0.00000 0.00000 0.00013 0.00013 -1.23268 D33 0.79261 0.00000 0.00001 0.00018 0.00019 0.79280 D34 -0.27801 0.00000 0.00000 -0.00002 -0.00001 -0.27802 D35 2.87955 0.00000 0.00013 -0.00005 0.00008 2.87962 D36 -2.41872 0.00000 -0.00005 0.00005 0.00000 -2.41871 D37 0.73884 0.00000 0.00007 0.00002 0.00009 0.73893 D38 1.84779 0.00000 -0.00005 0.00006 0.00001 1.84780 D39 -1.27784 0.00000 0.00008 0.00002 0.00010 -1.27774 D40 0.02561 0.00000 0.00011 -0.00004 0.00006 0.02567 D41 -3.13295 0.00000 0.00012 -0.00017 -0.00005 -3.13300 D42 -3.13299 0.00000 -0.00003 0.00000 -0.00003 -3.13302 D43 -0.00836 0.00000 -0.00001 -0.00013 -0.00015 -0.00851 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.099203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,15) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5371 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1079 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.518 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6967 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.829 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0372 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.6049 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.9374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8843 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0904 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5401 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2738 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6087 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.3368 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8839 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6103 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2748 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.5379 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.0861 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.3416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5136 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.6963 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.8259 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.0413 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6073 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.9391 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4054 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.9265 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.6616 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4093 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.9238 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6605 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.1894 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.4965 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -76.9123 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 167.0347 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.6582 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 45.933 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -76.9175 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 45.3896 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 161.9808 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -15.9045 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 165.0079 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -138.5585 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 42.3538 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 105.8999 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -73.1877 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.3011 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 61.7581 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 178.5038 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 178.4986 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -60.4422 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 56.3035 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 61.7601 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -177.1807 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -60.435 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 44.2133 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 167.0606 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -76.8915 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -76.8886 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 45.9587 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 162.0066 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 166.5183 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -70.6344 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 45.4135 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -15.9287 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 164.9858 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -138.5822 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 42.3323 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 105.8706 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -73.2149 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.4672 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.5048 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.5071 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.4792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277316 1.515472 -0.056540 2 6 0 -1.254202 0.359022 0.210017 3 6 0 -2.569981 0.567761 -0.551744 4 6 0 -3.243331 1.884230 -0.131839 5 6 0 -2.270879 3.023813 -0.041522 6 6 0 -0.945107 2.858077 0.006461 7 1 0 0.558673 1.472891 0.669222 8 1 0 -0.792593 -0.602045 -0.079454 9 1 0 -2.370285 0.584881 -1.640514 10 1 0 -4.054291 2.132733 -0.844526 11 1 0 -2.724937 4.012285 -0.001449 12 1 0 -0.265674 3.705353 0.079818 13 1 0 -3.733913 1.757878 0.856386 14 1 0 -3.253835 -0.281555 -0.374475 15 1 0 -1.460159 0.291076 1.295604 16 1 0 0.183461 1.395685 -1.059806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537119 0.000000 3 C 2.529762 1.534642 0.000000 4 C 2.989799 2.529775 1.537144 0.000000 5 C 2.499922 2.863218 2.526258 1.500823 0.000000 6 C 1.500834 2.526312 2.863102 2.499867 1.336952 7 H 1.107891 2.176716 3.478289 3.907190 3.304070 8 H 2.179430 1.104774 2.179589 3.491479 3.915816 9 H 2.784869 2.172814 1.107065 2.174079 2.918056 10 H 3.907362 3.478306 2.176703 1.107851 2.149279 11 H 3.496850 3.943871 3.491645 2.194163 1.088509 12 H 2.194153 3.491715 3.943753 3.496817 2.121336 13 H 3.583330 2.919514 2.180355 1.110506 2.132908 14 H 3.491426 2.179565 1.104726 2.179360 3.464466 15 H 2.174065 1.107038 2.172775 2.784858 3.148495 16 H 1.110499 2.180367 2.919765 3.583672 3.116326 6 7 8 9 10 6 C 0.000000 7 H 2.149267 0.000000 8 H 3.464547 2.586851 0.000000 9 H 3.148187 3.834350 2.516906 0.000000 10 H 3.304138 4.899619 4.324699 2.421842 0.000000 11 H 2.121333 4.204809 5.003207 3.815680 2.451669 12 H 1.088526 2.451700 4.342429 4.138391 4.204898 13 H 3.116127 4.306106 3.885408 3.077323 1.770949 14 H 3.915690 4.324651 2.499493 1.770375 2.586593 15 H 2.918332 2.421720 1.770337 3.087951 3.834237 16 H 2.132882 1.770956 2.429959 2.741577 4.306754 11 12 13 14 15 11 H 0.000000 12 H 2.479675 0.000000 13 H 2.614625 4.052703 0.000000 14 H 4.342344 5.003092 2.429976 0.000000 15 H 4.138769 3.816048 2.741236 2.516812 0.000000 16 H 4.052838 2.614389 4.375934 3.885592 3.077273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490511 0.054698 -0.114270 2 6 0 0.701378 -1.193656 0.311896 3 6 0 -0.700707 -1.193961 -0.312031 4 6 0 -1.490526 0.053878 0.114461 5 6 0 -0.667415 1.306869 0.043946 6 6 0 0.666639 1.307217 -0.044026 7 1 0 2.394362 0.158921 0.517878 8 1 0 1.250145 -2.107225 0.020740 9 1 0 -0.616304 -1.219437 -1.415580 10 1 0 -2.394646 0.157503 -0.517331 11 1 0 -1.237529 2.233212 0.085324 12 1 0 1.236250 2.233880 -0.085571 13 1 0 -1.858175 -0.070478 1.154938 14 1 0 -1.248998 -2.107814 -0.021051 15 1 0 0.616962 -1.219490 1.415408 16 1 0 1.858653 -0.069338 -1.154604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112402 4.5412297 2.5446752 ********************************************************************** 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 -- -1.07418 -0.94994 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64365 -0.61394 -0.55266 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94994 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.35175 0.47039 0.01443 0.37326 0.06236 2 1PX -0.09826 0.01246 -0.01798 0.14533 0.01414 3 1PY -0.01022 0.00206 0.18625 0.02909 0.26160 4 1PZ 0.01704 0.01385 -0.01430 -0.02716 -0.08788 5 2 C 1S 0.37249 0.22655 -0.36343 -0.20710 -0.36618 6 1PX -0.04602 0.15027 0.06394 0.15556 -0.16483 7 1PY 0.07605 0.07424 0.06414 0.15987 0.05110 8 1PZ -0.04217 -0.00835 0.02665 -0.00494 -0.11788 9 3 C 1S 0.37250 -0.22637 -0.36351 -0.20709 0.36620 10 1PX 0.04597 0.15034 -0.06391 -0.15566 -0.16480 11 1PY 0.07607 -0.07417 0.06409 0.15978 -0.05118 12 1PZ 0.04220 -0.00836 -0.02667 0.00498 -0.11787 13 4 C 1S 0.35178 -0.47037 0.01423 0.37328 -0.06238 14 1PX 0.09827 0.01246 0.01789 -0.14535 0.01429 15 1PY -0.01016 -0.00213 0.18626 0.02898 -0.26157 16 1PZ -0.01706 0.01386 0.01430 0.02720 -0.08789 17 5 C 1S 0.33879 -0.20514 0.45362 -0.18040 -0.25648 18 1PX 0.06332 0.16358 0.13823 -0.22758 0.18875 19 1PY -0.09560 0.08126 0.05789 -0.17474 -0.01220 20 1PZ -0.00419 -0.00984 -0.00670 0.01887 -0.04219 21 6 C 1S 0.33879 0.20496 0.45371 -0.18038 0.25648 22 1PX -0.06327 0.16369 -0.13819 0.22769 0.18874 23 1PY -0.09562 -0.08119 0.05778 -0.17461 0.01229 24 1PZ 0.00421 -0.00983 0.00670 -0.01882 -0.04218 25 7 H 1S 0.12828 0.22265 0.00410 0.22802 0.01977 26 8 H 1S 0.13757 0.11155 -0.18049 -0.12501 -0.22123 27 9 H 1S 0.15402 -0.08945 -0.15306 -0.10279 0.22757 28 10 H 1S 0.12829 -0.22265 0.00399 0.22804 -0.01979 29 11 H 1S 0.10639 -0.10339 0.19803 -0.09725 -0.18345 30 12 H 1S 0.10639 0.10331 0.19807 -0.09723 0.18345 31 13 H 1S 0.13933 -0.20668 -0.00156 0.20596 -0.06218 32 14 H 1S 0.13759 -0.11148 -0.18054 -0.12500 0.22126 33 15 H 1S 0.15402 0.08952 -0.15305 -0.10280 -0.22758 34 16 H 1S 0.13931 0.20671 -0.00146 0.20596 0.06218 6 7 8 9 10 O O O O O Eigenvalues -- -0.64365 -0.61394 -0.55266 -0.52877 -0.50814 1 1 C 1S -0.16411 0.00406 0.11727 0.00860 -0.02499 2 1PX -0.11787 0.31390 0.20611 -0.04357 -0.11103 3 1PY 0.16411 -0.00012 0.06494 0.06034 0.30172 4 1PZ 0.19080 -0.01225 0.25337 -0.44356 0.10597 5 2 C 1S 0.13326 0.01384 -0.12673 -0.00854 0.04561 6 1PX -0.06072 0.12900 -0.14898 -0.20592 -0.30954 7 1PY -0.05480 -0.26604 0.16441 -0.14196 0.02809 8 1PZ 0.29149 0.03625 0.23909 -0.26217 0.05555 9 3 C 1S -0.13328 0.01384 0.12673 -0.00846 0.04561 10 1PX -0.06071 -0.12888 -0.14897 0.20595 0.30951 11 1PY 0.05467 -0.26610 -0.16448 -0.14199 0.02830 12 1PZ 0.29153 -0.03626 0.23893 0.26220 -0.05553 13 4 C 1S 0.16409 0.00406 -0.11728 0.00854 -0.02498 14 1PX -0.11774 -0.31392 0.20616 0.04378 0.11079 15 1PY -0.16419 -0.00032 -0.06485 0.06033 0.30176 16 1PZ 0.19088 0.01224 0.25306 0.44370 -0.10597 17 5 C 1S -0.25449 0.01574 0.14197 0.00075 0.00382 18 1PX 0.17419 -0.18388 -0.06965 -0.06689 -0.46458 19 1PY -0.09994 0.36178 0.11026 -0.01715 -0.04212 20 1PZ 0.06532 0.01099 0.15674 0.08709 0.01312 21 6 C 1S 0.25451 0.01573 -0.14197 0.00064 0.00383 22 1PX 0.17407 0.18368 -0.06965 0.06685 0.46461 23 1PY 0.10007 0.36186 -0.11025 -0.01720 -0.04189 24 1PZ 0.06529 -0.01105 0.15682 -0.08697 -0.01308 25 7 H 1S -0.05867 0.16962 0.28167 -0.20091 -0.01241 26 8 H 1S 0.02318 0.19008 -0.25647 0.05749 -0.11948 27 9 H 1S -0.25371 0.03054 -0.11166 -0.17186 0.07836 28 10 H 1S 0.05868 0.16968 -0.28154 -0.20106 -0.01243 29 11 H 1S -0.23656 0.27346 0.17101 0.01777 0.16170 30 12 H 1S 0.23655 0.27344 -0.17102 0.01764 0.16169 31 13 H 1S 0.22969 0.08176 0.06680 0.28338 -0.13608 32 14 H 1S -0.02318 0.19010 0.25644 0.05761 -0.11950 33 15 H 1S 0.25369 0.03059 0.11174 -0.17184 0.07838 34 16 H 1S -0.22965 0.08184 -0.06692 0.28333 -0.13611 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41842 -0.41194 1 1 C 1S 0.01583 -0.01637 -0.09653 -0.01730 0.03027 2 1PX -0.04420 -0.01581 0.45967 -0.16665 -0.29105 3 1PY -0.32302 -0.09596 0.00643 -0.00896 -0.07689 4 1PZ -0.03177 0.35516 -0.04774 -0.24050 0.11510 5 2 C 1S 0.06610 -0.01043 -0.04028 -0.03223 0.00507 6 1PX -0.09588 0.15574 -0.00809 0.27695 0.36198 7 1PY 0.39113 0.03185 -0.28853 0.04211 0.00632 8 1PZ -0.08572 -0.31734 0.03407 0.38963 -0.24530 9 3 C 1S 0.06609 0.01047 0.04032 -0.03223 0.00505 10 1PX 0.09563 0.15580 -0.00823 -0.27698 -0.36196 11 1PY 0.39097 -0.03162 0.28877 0.04187 0.00594 12 1PZ 0.08587 -0.31739 0.03404 -0.38960 0.24531 13 4 C 1S 0.01578 0.01637 0.09653 -0.01733 0.03028 14 1PX 0.04414 -0.01587 0.45969 0.16661 0.29111 15 1PY -0.32302 0.09585 -0.00634 -0.00878 -0.07653 16 1PZ 0.03169 0.35516 -0.04778 0.24050 -0.11513 17 5 C 1S -0.07104 -0.03482 0.04210 0.00513 0.02503 18 1PX -0.04392 0.03538 -0.00525 -0.11862 -0.23156 19 1PY 0.33656 -0.07346 -0.28141 -0.00765 -0.03089 20 1PZ 0.00834 0.26868 -0.01340 0.06572 -0.00290 21 6 C 1S -0.07103 0.03477 -0.04216 0.00515 0.02503 22 1PX 0.04373 0.03532 -0.00535 0.11863 0.23157 23 1PY 0.33640 0.07371 0.28162 -0.00761 -0.03057 24 1PZ -0.00854 0.26867 -0.01345 -0.06575 0.00295 25 7 H 1S -0.05396 0.12886 0.21931 -0.23918 -0.13706 26 8 H 1S -0.23259 0.09839 0.15567 -0.01618 0.20821 27 9 H 1S -0.02935 0.24709 -0.01017 0.29041 -0.23096 28 10 H 1S -0.05379 -0.12877 -0.21940 -0.23912 -0.13711 29 11 H 1S 0.19576 -0.07641 -0.16565 0.05370 0.10140 30 12 H 1S 0.19565 0.07649 0.16578 0.05371 0.10155 31 13 H 1S 0.04740 0.25460 -0.09850 0.13986 -0.15150 32 14 H 1S -0.23245 -0.09845 -0.15583 -0.01606 0.20829 33 15 H 1S -0.02930 -0.24704 0.01027 0.29042 -0.23096 34 16 H 1S 0.04739 -0.25457 0.09861 0.13979 -0.15155 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S -0.00211 -0.00038 0.00800 -0.01854 -0.11417 2 1PX 0.00735 -0.01548 -0.00962 0.01640 0.23304 3 1PY -0.38137 -0.00599 -0.01532 0.47137 0.17728 4 1PZ -0.03446 -0.21403 -0.01015 -0.06413 -0.06430 5 2 C 1S 0.01654 -0.00366 -0.02053 0.11121 -0.05653 6 1PX 0.00486 -0.04031 -0.01796 0.13030 0.54899 7 1PY 0.33760 -0.03781 -0.03029 0.30800 0.19311 8 1PZ 0.04194 0.04006 0.01116 -0.08398 0.09602 9 3 C 1S -0.01653 0.00369 -0.02056 0.11108 0.05688 10 1PX 0.00529 -0.04035 0.01801 -0.13196 0.54871 11 1PY -0.33764 0.03786 -0.03033 0.30848 -0.19196 12 1PZ 0.04185 0.04005 -0.01118 0.08383 0.09621 13 4 C 1S 0.00210 0.00038 0.00800 -0.01885 0.11408 14 1PX 0.00694 -0.01551 0.00964 -0.01733 0.23300 15 1PY 0.38145 0.00595 -0.01533 0.47189 -0.17583 16 1PZ -0.03444 -0.21402 0.01014 0.06435 -0.06418 17 5 C 1S 0.00560 -0.00021 0.00087 -0.09778 -0.01341 18 1PX -0.02654 0.03994 -0.04914 0.10103 0.11286 19 1PY -0.33268 -0.00750 -0.00024 0.27048 0.02645 20 1PZ -0.03184 0.62641 -0.68990 -0.03733 0.00038 21 6 C 1S -0.00560 0.00021 0.00086 -0.09781 0.01318 22 1PX -0.02683 0.03991 0.04913 -0.10146 0.11263 23 1PY 0.33266 0.00764 -0.00007 0.27050 -0.02569 24 1PZ -0.03192 0.62641 0.68991 0.03725 0.00044 25 7 H 1S -0.04333 -0.13324 -0.08203 -0.01057 -0.13897 26 8 H 1S -0.24252 0.00100 -0.00176 0.14624 -0.07978 27 9 H 1S -0.03857 -0.04044 0.00443 0.00870 0.00179 28 10 H 1S 0.04342 0.13319 -0.08198 -0.01094 0.13892 29 11 H 1S -0.24172 -0.00386 0.00201 -0.15895 0.07854 30 12 H 1S 0.24166 0.00386 0.00201 -0.15875 -0.07899 31 13 H 1S -0.06509 -0.18922 0.11216 0.00744 0.03372 32 14 H 1S 0.24242 -0.00104 -0.00175 0.14602 0.08016 33 15 H 1S 0.03859 0.04047 0.00443 0.00869 -0.00177 34 16 H 1S 0.06511 0.18921 0.11215 0.00754 -0.03375 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20904 0.21339 1 1 C 1S -0.01138 0.25467 0.14205 0.01938 0.01423 2 1PX -0.04372 -0.40701 -0.26211 -0.17437 -0.15888 3 1PY 0.43494 0.04338 0.12531 -0.04998 -0.01449 4 1PZ -0.08168 0.14250 0.14926 -0.26801 -0.38551 5 2 C 1S 0.20431 -0.12873 -0.19094 -0.10852 -0.02802 6 1PX -0.07813 -0.12084 0.18684 0.21451 0.07790 7 1PY 0.25401 -0.23949 -0.08557 -0.21055 -0.07320 8 1PZ -0.23623 0.11077 0.29494 -0.10301 -0.15196 9 3 C 1S -0.20451 -0.12840 0.19086 0.10857 -0.02831 10 1PX -0.07782 0.12115 0.18686 0.21412 -0.07830 11 1PY -0.25436 -0.23904 0.08556 0.21042 -0.07367 12 1PZ -0.23645 -0.11048 0.29490 -0.10253 0.15223 13 4 C 1S 0.01178 0.25470 -0.14198 -0.01937 0.01431 14 1PX -0.04279 0.40711 -0.26187 -0.17417 0.15931 15 1PY -0.43483 0.04437 -0.12549 0.04989 -0.01452 16 1PZ -0.08191 -0.14256 0.14930 -0.26718 0.38602 17 5 C 1S 0.17018 -0.16463 0.10555 -0.05464 -0.03592 18 1PX -0.17926 0.12875 -0.29052 -0.17634 0.01795 19 1PY -0.22453 0.28758 -0.15671 0.03088 0.01957 20 1PZ 0.02122 0.02393 0.00930 0.03854 -0.08700 21 6 C 1S -0.17046 -0.16433 -0.10560 0.05463 -0.03612 22 1PX -0.17962 -0.12850 -0.29065 -0.17632 -0.01745 23 1PY 0.22494 0.28709 0.15659 -0.03086 0.01973 24 1PZ 0.02110 -0.02402 0.00927 0.03873 0.08691 25 7 H 1S 0.07348 0.06481 -0.00764 0.29044 0.34279 26 8 H 1S 0.03363 -0.01101 0.09421 -0.23205 -0.12320 27 9 H 1S -0.11205 -0.03986 0.18306 -0.22298 0.18773 28 10 H 1S -0.07336 0.06495 0.00764 -0.28974 0.34331 29 11 H 1S -0.05046 -0.05801 -0.13514 -0.07804 0.02213 30 12 H 1S 0.05034 -0.05814 0.13517 0.07796 0.02189 31 13 H 1S 0.00872 0.10255 -0.16311 0.22829 -0.33486 32 14 H 1S -0.03363 -0.01094 -0.09415 0.23153 -0.12362 33 15 H 1S 0.11201 -0.03998 -0.18307 0.22343 0.18716 34 16 H 1S -0.00853 0.10251 0.16314 -0.22894 -0.33432 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12638 0.04578 -0.28342 -0.06864 0.03480 2 1PX -0.11465 0.02561 -0.01749 -0.02595 0.19953 3 1PY -0.02096 0.04426 -0.01993 0.15814 -0.03645 4 1PZ -0.08128 0.31907 0.08057 0.14710 0.01507 5 2 C 1S -0.12877 -0.01835 0.05138 0.03229 -0.14532 6 1PX -0.14937 0.07359 0.01645 0.13682 -0.04005 7 1PY 0.21193 -0.23722 0.08470 -0.07573 0.14671 8 1PZ 0.18856 -0.25273 -0.02681 -0.23816 -0.06357 9 3 C 1S -0.12861 0.01839 -0.05135 0.03201 0.14526 10 1PX 0.14934 0.07344 0.01647 -0.13682 -0.03989 11 1PY 0.21194 0.23735 -0.08470 -0.07595 -0.14676 12 1PZ -0.18853 -0.25274 -0.02682 0.23831 -0.06366 13 4 C 1S -0.12630 -0.04580 0.28332 -0.06851 -0.03415 14 1PX 0.11463 0.02580 -0.01740 0.02593 0.19924 15 1PY -0.02081 -0.04417 0.01990 0.15815 0.03659 16 1PZ 0.08095 0.31908 0.08058 -0.14721 0.01531 17 5 C 1S -0.14908 0.04699 -0.43908 -0.23766 -0.07827 18 1PX 0.10289 -0.01371 -0.26848 0.19609 -0.32204 19 1PY -0.15984 -0.02601 -0.01156 -0.16076 0.32293 20 1PZ -0.02451 -0.02542 0.01025 0.01099 0.01670 21 6 C 1S -0.14901 -0.04721 0.43913 -0.23764 0.07815 22 1PX -0.10287 -0.01389 -0.26843 -0.19616 -0.32200 23 1PY -0.16001 0.02585 0.01146 -0.16118 -0.32303 24 1PZ 0.02458 -0.02541 0.01025 -0.01094 0.01681 25 7 H 1S 0.21537 -0.23377 0.16143 -0.03309 -0.16142 26 8 H 1S 0.37417 -0.27135 0.00202 -0.19455 0.19175 27 9 H 1S -0.12398 -0.26836 0.01039 0.19559 -0.14805 28 10 H 1S 0.21511 0.23383 -0.16134 -0.03314 0.16101 29 11 H 1S 0.28718 -0.02342 0.21000 0.36651 -0.32565 30 12 H 1S 0.28724 0.02377 -0.21009 0.36679 0.32575 31 13 H 1S 0.03803 -0.25095 -0.25746 0.18214 0.06327 32 14 H 1S 0.37406 0.27138 -0.00207 -0.19451 -0.19170 33 15 H 1S -0.12384 0.26828 -0.01040 0.19525 0.14808 34 16 H 1S 0.03784 0.25096 0.25754 0.18210 -0.06398 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S 0.37874 -0.10737 0.07042 -0.30933 2 1PX 0.18795 0.06598 0.03352 -0.17652 3 1PY 0.04371 0.05303 -0.08490 -0.02563 4 1PZ -0.09199 -0.01191 0.09181 0.05248 5 2 C 1S -0.00618 0.38479 -0.36144 -0.11610 6 1PX -0.05947 0.00728 -0.12256 0.05372 7 1PY -0.01832 -0.10895 0.09219 0.10916 8 1PZ 0.08652 0.07702 -0.25038 -0.03902 9 3 C 1S -0.00624 -0.38468 -0.36173 0.11585 10 1PX 0.05953 0.00735 0.12254 0.05386 11 1PY -0.01811 0.10898 0.09243 -0.10908 12 1PZ -0.08646 0.07663 0.25038 -0.03886 13 4 C 1S 0.37874 0.10758 0.07024 0.30951 14 1PX -0.18828 0.06592 -0.03335 -0.17664 15 1PY 0.04356 -0.05304 -0.08495 0.02545 16 1PZ 0.09192 -0.01174 -0.09182 0.05244 17 5 C 1S -0.14773 0.06191 0.04982 0.23653 18 1PX 0.14495 -0.09705 -0.04305 0.23024 19 1PY -0.02964 0.23133 0.03663 0.20108 20 1PZ -0.02341 0.01039 0.02339 -0.01842 21 6 C 1S -0.14761 -0.06185 0.04999 -0.23648 22 1PX -0.14456 -0.09689 0.04285 0.23038 23 1PY -0.02905 -0.23130 0.03676 -0.20091 24 1PZ 0.02340 0.01045 -0.02337 -0.01840 25 7 H 1S -0.30956 0.03054 -0.10606 0.25758 26 8 H 1S 0.04481 -0.29736 0.25461 0.10295 27 9 H 1S -0.05738 0.31201 0.41657 -0.10796 28 10 H 1S -0.30988 -0.03061 -0.10589 -0.25784 29 11 H 1S 0.18965 -0.24413 -0.07376 -0.18792 30 12 H 1S 0.18891 0.24401 -0.07387 0.18784 31 13 H 1S -0.34375 -0.04480 -0.00534 -0.25735 32 14 H 1S 0.04496 0.29752 0.25497 -0.10280 33 15 H 1S -0.05747 -0.31243 0.41642 0.10827 34 16 H 1S -0.34378 0.04451 -0.00547 0.25727 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05372 3 1PY -0.00927 0.00680 0.98993 4 1PZ -0.01067 0.02099 0.01998 1.13078 5 2 C 1S 0.20020 -0.24379 -0.34592 0.11784 1.08549 6 1PX 0.21015 -0.13397 -0.33466 0.12106 0.01504 7 1PY 0.36604 -0.36011 -0.45936 0.18540 -0.03553 8 1PZ -0.12918 0.12670 0.19238 0.00727 0.02748 9 3 C 1S -0.00372 0.00568 0.00299 0.00951 0.20061 10 1PX -0.00562 0.01581 0.01826 0.00456 0.40142 11 1PY -0.00608 -0.00741 0.01372 -0.01157 0.01669 12 1PZ 0.01208 0.00723 -0.00462 0.00093 0.18180 13 4 C 1S -0.01993 0.02068 -0.00821 -0.00413 -0.00372 14 1PX -0.02068 0.02056 -0.00834 -0.00450 -0.00569 15 1PY -0.00822 0.00837 -0.02741 0.00057 0.00299 16 1PZ 0.00414 -0.00451 -0.00057 0.00468 -0.00952 17 5 C 1S 0.00064 0.00968 -0.00126 0.00111 -0.02270 18 1PX -0.00822 0.02026 -0.02485 -0.00461 -0.00740 19 1PY 0.00950 0.00431 0.01302 0.00014 0.01465 20 1PZ 0.00393 -0.01091 -0.00428 -0.07086 -0.01526 21 6 C 1S 0.23081 -0.28248 0.39310 0.03082 -0.00004 22 1PX 0.21622 -0.15629 0.34611 0.03041 0.00431 23 1PY -0.37390 0.38504 -0.46633 -0.04548 0.00578 24 1PZ -0.01534 0.02504 -0.02604 0.14618 0.00311 25 7 H 1S 0.50838 0.66902 0.08194 0.50389 -0.00942 26 8 H 1S -0.01011 0.01047 0.00311 -0.00169 0.51236 27 9 H 1S -0.00901 0.00386 0.01295 -0.00688 0.00274 28 10 H 1S 0.00648 -0.00512 -0.00095 -0.00317 0.03356 29 11 H 1S 0.04600 -0.05112 0.06767 0.00574 0.00915 30 12 H 1S -0.02031 0.01855 -0.02248 -0.00530 0.03288 31 13 H 1S 0.00073 -0.00045 0.00324 0.00865 -0.00162 32 14 H 1S 0.03533 -0.03326 -0.05111 0.01381 -0.00980 33 15 H 1S 0.00030 0.00098 0.00635 -0.00802 0.50640 34 16 H 1S 0.50233 0.25415 -0.10167 -0.79622 0.00228 6 7 8 9 10 6 1PX 1.00757 7 1PY -0.03967 1.03959 8 1PZ -0.02914 0.03516 1.11261 9 3 C 1S -0.40143 0.01652 -0.18181 1.08549 10 1PX -0.60108 0.00787 -0.31587 -0.01501 1.00752 11 1PY -0.00817 0.08801 -0.00260 -0.03554 0.03966 12 1PZ -0.31586 0.00247 -0.06737 -0.02750 -0.02911 13 4 C 1S 0.00562 -0.00607 -0.01209 0.20018 -0.21033 14 1PX 0.01583 0.00741 0.00723 0.24396 -0.13434 15 1PY -0.01826 0.01371 0.00463 -0.34574 0.33480 16 1PZ 0.00455 0.01157 0.00092 -0.11793 0.12124 17 5 C 1S 0.00672 -0.01596 0.01129 -0.00004 -0.00662 18 1PX -0.02199 -0.01602 0.00228 -0.00431 0.01039 19 1PY -0.01605 0.00094 -0.01015 0.00577 -0.01065 20 1PZ -0.01364 -0.01870 0.00682 -0.00311 -0.00757 21 6 C 1S 0.00662 -0.00627 -0.00627 -0.02271 -0.00672 22 1PX 0.01039 -0.01222 -0.00396 0.00739 -0.02202 23 1PY 0.01065 0.01735 -0.00013 0.01466 0.01605 24 1PZ -0.00758 0.00773 -0.00845 0.01529 -0.01368 25 7 H 1S 0.00300 -0.00844 0.00447 0.03355 0.05798 26 8 H 1S 0.41681 -0.68735 -0.25545 -0.00980 -0.00538 27 9 H 1S 0.00588 0.00614 0.00809 0.50640 0.07846 28 10 H 1S -0.05798 -0.00133 -0.01730 -0.00942 -0.00300 29 11 H 1S -0.00195 0.00383 -0.00498 0.03287 -0.03023 30 12 H 1S 0.03020 0.05195 -0.01595 0.00916 0.00195 31 13 H 1S 0.00449 0.00535 -0.00142 0.00228 0.00767 32 14 H 1S 0.00539 -0.00663 0.00638 0.51238 -0.41645 33 15 H 1S -0.07849 0.00677 0.84300 0.00274 -0.00588 34 16 H 1S -0.00767 -0.00111 0.00846 -0.00161 -0.00447 11 12 13 14 15 11 1PY 1.03965 12 1PZ -0.03518 1.11259 13 4 C 1S 0.36588 0.12926 1.08176 14 1PX 0.36026 0.12689 -0.04521 1.05374 15 1PY -0.45892 -0.19243 -0.00930 -0.00677 0.98994 16 1PZ -0.18547 0.00717 0.01069 0.02103 -0.01996 17 5 C 1S -0.00628 0.00628 0.23081 0.28222 0.39327 18 1PX 0.01221 -0.00396 -0.21601 -0.15584 -0.34595 19 1PY 0.01735 0.00013 -0.37402 -0.38481 -0.46677 20 1PZ -0.00775 -0.00845 0.01541 0.02510 0.02618 21 6 C 1S -0.01597 -0.01130 0.00064 -0.00968 -0.00127 22 1PX 0.01601 0.00227 0.00822 0.02024 0.02485 23 1PY 0.00096 0.01016 0.00950 -0.00432 0.01303 24 1PZ 0.01873 0.00684 -0.00394 -0.01092 0.00426 25 7 H 1S -0.00131 0.01729 0.00648 0.00512 -0.00095 26 8 H 1S -0.00663 -0.00638 0.03533 0.03329 -0.05109 27 9 H 1S 0.00703 -0.84300 0.00030 -0.00098 0.00635 28 10 H 1S -0.00845 -0.00448 0.50840 -0.66925 0.08152 29 11 H 1S 0.05193 0.01596 -0.02031 -0.01853 -0.02249 30 12 H 1S 0.00383 0.00498 0.04600 0.05107 0.06771 31 13 H 1S -0.00110 -0.00845 0.50233 -0.25377 -0.10188 32 14 H 1S -0.68762 0.25529 -0.01010 -0.01047 0.00309 33 15 H 1S 0.00614 -0.00808 -0.00901 -0.00387 0.01294 34 16 H 1S 0.00535 0.00144 0.00074 0.00044 0.00324 16 17 18 19 20 16 1PZ 1.13076 17 5 C 1S -0.03091 1.10972 18 1PX 0.03046 -0.04117 0.99960 19 1PY 0.04563 0.04518 -0.03501 1.02896 20 1PZ 0.14616 0.00067 -0.00118 0.00288 1.01836 21 6 C 1S -0.00111 0.32665 0.50996 -0.02039 -0.03233 22 1PX -0.00461 -0.50995 -0.59495 0.00823 0.10642 23 1PY -0.00016 -0.02066 -0.00860 0.13179 0.00161 24 1PZ -0.07085 0.03232 0.10643 -0.00139 0.96762 25 7 H 1S 0.00317 0.02907 0.03368 0.00074 -0.08188 26 8 H 1S -0.01382 0.00967 0.00075 -0.00545 0.00489 27 9 H 1S 0.00802 -0.00161 0.00379 0.00191 0.00794 28 10 H 1S -0.50363 -0.00584 -0.00458 0.00487 -0.02944 29 11 H 1S 0.00531 0.56867 -0.41805 0.68290 0.03002 30 12 H 1S -0.00576 -0.01954 -0.01719 0.00671 0.00172 31 13 H 1S 0.79631 -0.00015 0.00176 0.00215 0.04106 32 14 H 1S 0.00170 0.03627 -0.02944 -0.04842 -0.00416 33 15 H 1S 0.00688 0.00057 0.00332 -0.00145 0.00953 34 16 H 1S -0.00864 0.01570 0.02784 0.00027 0.10741 21 22 23 24 25 21 6 C 1S 1.10973 22 1PX 0.04114 0.99956 23 1PY 0.04520 0.03499 1.02900 24 1PZ -0.00068 -0.00119 -0.00288 1.01836 25 7 H 1S -0.00584 0.00458 0.00488 0.02946 0.86746 26 8 H 1S 0.03627 0.02947 -0.04840 0.00418 0.00503 27 9 H 1S 0.00057 -0.00332 -0.00145 -0.00953 0.00579 28 10 H 1S 0.02908 -0.03370 0.00073 0.08185 -0.00072 29 11 H 1S -0.01954 0.01719 0.00673 -0.00172 -0.00800 30 12 H 1S 0.56866 0.41768 0.68313 -0.03015 -0.00879 31 13 H 1S 0.01569 -0.02782 0.00023 -0.10743 0.01107 32 14 H 1S 0.00967 -0.00075 -0.00545 -0.00491 -0.01137 33 15 H 1S -0.00160 -0.00378 0.00189 -0.00795 -0.01284 34 16 H 1S -0.00016 -0.00175 0.00214 -0.04106 0.02184 26 27 28 29 30 26 8 H 1S 0.87796 27 9 H 1S -0.00653 0.86756 28 10 H 1S -0.01137 -0.01283 0.86747 29 11 H 1S 0.00894 0.00235 -0.00880 0.86797 30 12 H 1S -0.01101 -0.00045 -0.00801 -0.01713 0.86798 31 13 H 1S 0.00232 0.06111 0.02184 0.00899 -0.00384 32 14 H 1S -0.00374 0.01558 0.00501 -0.01101 0.00894 33 15 H 1S 0.01559 0.06391 0.00579 -0.00044 0.00234 34 16 H 1S -0.01440 0.01037 0.01106 -0.00385 0.00897 31 32 33 34 31 13 H 1S 0.86094 32 14 H 1S -0.01439 0.87797 33 15 H 1S 0.01038 -0.00652 0.86757 34 16 H 1S -0.01257 0.00232 0.06111 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05372 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13078 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08549 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00757 7 1PY 0.00000 1.03959 8 1PZ 0.00000 0.00000 1.11261 9 3 C 1S 0.00000 0.00000 0.00000 1.08549 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00752 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03965 12 1PZ 0.00000 1.11259 13 4 C 1S 0.00000 0.00000 1.08176 14 1PX 0.00000 0.00000 0.00000 1.05374 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 5 C 1S 0.00000 1.10972 18 1PX 0.00000 0.00000 0.99960 19 1PY 0.00000 0.00000 0.00000 1.02896 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10973 22 1PX 0.00000 0.99956 23 1PY 0.00000 0.00000 1.02900 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87796 27 9 H 1S 0.00000 0.86756 28 10 H 1S 0.00000 0.00000 0.86747 29 11 H 1S 0.00000 0.00000 0.00000 0.86797 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86798 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86094 32 14 H 1S 0.00000 0.87797 33 15 H 1S 0.00000 0.00000 0.86757 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05372 3 1PY 0.98993 4 1PZ 1.13078 5 2 C 1S 1.08549 6 1PX 1.00757 7 1PY 1.03959 8 1PZ 1.11261 9 3 C 1S 1.08549 10 1PX 1.00752 11 1PY 1.03965 12 1PZ 1.11259 13 4 C 1S 1.08176 14 1PX 1.05374 15 1PY 0.98994 16 1PZ 1.13076 17 5 C 1S 1.10972 18 1PX 0.99960 19 1PY 1.02896 20 1PZ 1.01836 21 6 C 1S 1.10973 22 1PX 0.99956 23 1PY 1.02900 24 1PZ 1.01836 25 7 H 1S 0.86746 26 8 H 1S 0.87796 27 9 H 1S 0.86756 28 10 H 1S 0.86747 29 11 H 1S 0.86797 30 12 H 1S 0.86798 31 13 H 1S 0.86094 32 14 H 1S 0.87797 33 15 H 1S 0.86757 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245258 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245254 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256203 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156639 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867462 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877962 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867467 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867975 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860937 0.000000 0.000000 0.000000 14 H 0.000000 0.877968 0.000000 0.000000 15 H 0.000000 0.000000 0.867567 0.000000 16 H 0.000000 0.000000 0.000000 0.860943 Mulliken charges: 1 1 C -0.256194 2 C -0.245258 3 C -0.245254 4 C -0.256203 5 C -0.156640 6 C -0.156639 7 H 0.132538 8 H 0.122038 9 H 0.132443 10 H 0.132533 11 H 0.132027 12 H 0.132025 13 H 0.139063 14 H 0.122032 15 H 0.132433 16 H 0.139057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015401 2 C 0.009213 3 C 0.009221 4 C 0.015393 5 C -0.024613 6 C -0.024615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464410249349D+02 E-N=-2.509570147197D+02 KE=-2.116772015615D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074180 -1.102618 2 O -0.949939 -0.977670 3 O -0.943724 -0.961584 4 O -0.789551 -0.800005 5 O -0.765563 -0.783390 6 O -0.643653 -0.666745 7 O -0.613938 -0.609340 8 O -0.552662 -0.577866 9 O -0.528773 -0.535122 10 O -0.508135 -0.473790 11 O -0.486559 -0.479530 12 O -0.478250 -0.493957 13 O -0.472668 -0.473758 14 O -0.418422 -0.440311 15 O -0.411936 -0.427173 16 O -0.401295 -0.410093 17 O -0.345595 -0.370910 18 V 0.055742 -0.251852 19 V 0.151707 -0.185181 20 V 0.153771 -0.180238 21 V 0.169453 -0.180530 22 V 0.173653 -0.189191 23 V 0.182568 -0.194473 24 V 0.209039 -0.223875 25 V 0.213393 -0.229224 26 V 0.218695 -0.234946 27 V 0.224111 -0.217974 28 V 0.228370 -0.225521 29 V 0.233952 -0.211884 30 V 0.237616 -0.187452 31 V 0.239422 -0.235689 32 V 0.241698 -0.235141 33 V 0.244135 -0.229698 34 V 0.246819 -0.202470 Total kinetic energy from orbitals=-2.116772015615D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H10|AF2115|11-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full|| Title Card Required||0,1|C,-0.2773160342,1.5154721149,-0.056540433|C,- 1.2542017096,0.3590216685,0.2100170109|C,-2.569980591,0.5677608986,-0. 5517438762|C,-3.2433310497,1.8842301233,-0.1318391766|C,-2.2708789198, 3.0238133393,-0.0415217967|C,-0.9451073956,2.858077031,0.0064612995|H, 0.5586733458,1.4728914651,0.6692218483|H,-0.7925930283,-0.60204491,-0. 0794538038|H,-2.3702849951,0.5848808596,-1.640514439|H,-4.0542912118,2 .1327326853,-0.8445264039|H,-2.7249372153,4.0122852383,-0.0014490639|H ,-0.2656737357,3.7053532654,0.0798181131|H,-3.7339129118,1.757878366,0 .8563858191|H,-3.2538352617,-0.2815552135,-0.3744752851|H,-1.460159461 2,0.2910760585,1.29560353|H,0.1834613948,1.3956853995,-1.0598064926||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=4.849e-009|RMSF=8 .981e-006|Dipole=-0.0177299,-0.1449588,-0.0089126|PG=C01 [X(C6H10)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 12:34:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2773160342,1.5154721149,-0.056540433 C,0,-1.2542017096,0.3590216685,0.2100170109 C,0,-2.569980591,0.5677608986,-0.5517438762 C,0,-3.2433310497,1.8842301233,-0.1318391766 C,0,-2.2708789198,3.0238133393,-0.0415217967 C,0,-0.9451073956,2.858077031,0.0064612995 H,0,0.5586733458,1.4728914651,0.6692218483 H,0,-0.7925930283,-0.60204491,-0.0794538038 H,0,-2.3702849951,0.5848808596,-1.640514439 H,0,-4.0542912118,2.1327326853,-0.8445264039 H,0,-2.7249372153,4.0122852383,-0.0014490639 H,0,-0.2656737357,3.7053532654,0.0798181131 H,0,-3.7339129118,1.757878366,0.8563858191 H,0,-3.2538352617,-0.2815552135,-0.3744752851 H,0,-1.4601594612,0.2910760585,1.29560353 H,0,0.1834613948,1.3956853995,-1.0598064926 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1079 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1105 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1048 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.107 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1079 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.337 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.518 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.6967 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.829 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.0372 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.6049 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 105.9374 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8843 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0904 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.5401 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2738 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.6087 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 106.3368 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8839 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.6103 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.2748 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.5379 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.0861 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 106.3416 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5136 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.6963 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.8259 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 110.0413 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.6073 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 105.9391 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.4054 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 114.9265 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 121.6616 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4093 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 114.9238 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.6605 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 44.1894 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.4965 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -76.9123 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 167.0347 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -70.6582 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 45.933 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -76.9175 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 45.3896 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 161.9808 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -15.9045 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 165.0079 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -138.5585 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 42.3538 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 105.8999 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -73.1877 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -59.3011 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 61.7581 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 178.5038 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 178.4986 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -60.4422 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 56.3035 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 61.7601 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -177.1807 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -60.435 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 44.2133 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 167.0606 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -76.8915 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -76.8886 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 45.9587 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 162.0066 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 166.5183 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -70.6344 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 45.4135 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -15.9287 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 164.9858 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -138.5822 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 42.3323 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 105.8706 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -73.2149 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 1.4672 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -179.5048 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -179.5071 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.4792 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277316 1.515472 -0.056540 2 6 0 -1.254202 0.359022 0.210017 3 6 0 -2.569981 0.567761 -0.551744 4 6 0 -3.243331 1.884230 -0.131839 5 6 0 -2.270879 3.023813 -0.041522 6 6 0 -0.945107 2.858077 0.006461 7 1 0 0.558673 1.472891 0.669222 8 1 0 -0.792593 -0.602045 -0.079454 9 1 0 -2.370285 0.584881 -1.640514 10 1 0 -4.054291 2.132733 -0.844526 11 1 0 -2.724937 4.012285 -0.001449 12 1 0 -0.265674 3.705353 0.079818 13 1 0 -3.733913 1.757878 0.856386 14 1 0 -3.253835 -0.281555 -0.374475 15 1 0 -1.460159 0.291076 1.295604 16 1 0 0.183461 1.395685 -1.059806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537119 0.000000 3 C 2.529762 1.534642 0.000000 4 C 2.989799 2.529775 1.537144 0.000000 5 C 2.499922 2.863218 2.526258 1.500823 0.000000 6 C 1.500834 2.526312 2.863102 2.499867 1.336952 7 H 1.107891 2.176716 3.478289 3.907190 3.304070 8 H 2.179430 1.104774 2.179589 3.491479 3.915816 9 H 2.784869 2.172814 1.107065 2.174079 2.918056 10 H 3.907362 3.478306 2.176703 1.107851 2.149279 11 H 3.496850 3.943871 3.491645 2.194163 1.088509 12 H 2.194153 3.491715 3.943753 3.496817 2.121336 13 H 3.583330 2.919514 2.180355 1.110506 2.132908 14 H 3.491426 2.179565 1.104726 2.179360 3.464466 15 H 2.174065 1.107038 2.172775 2.784858 3.148495 16 H 1.110499 2.180367 2.919765 3.583672 3.116326 6 7 8 9 10 6 C 0.000000 7 H 2.149267 0.000000 8 H 3.464547 2.586851 0.000000 9 H 3.148187 3.834350 2.516906 0.000000 10 H 3.304138 4.899619 4.324699 2.421842 0.000000 11 H 2.121333 4.204809 5.003207 3.815680 2.451669 12 H 1.088526 2.451700 4.342429 4.138391 4.204898 13 H 3.116127 4.306106 3.885408 3.077323 1.770949 14 H 3.915690 4.324651 2.499493 1.770375 2.586593 15 H 2.918332 2.421720 1.770337 3.087951 3.834237 16 H 2.132882 1.770956 2.429959 2.741577 4.306754 11 12 13 14 15 11 H 0.000000 12 H 2.479675 0.000000 13 H 2.614625 4.052703 0.000000 14 H 4.342344 5.003092 2.429976 0.000000 15 H 4.138769 3.816048 2.741236 2.516812 0.000000 16 H 4.052838 2.614389 4.375934 3.885592 3.077273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490511 0.054698 -0.114270 2 6 0 0.701378 -1.193656 0.311896 3 6 0 -0.700707 -1.193961 -0.312031 4 6 0 -1.490526 0.053878 0.114461 5 6 0 -0.667415 1.306869 0.043946 6 6 0 0.666639 1.307217 -0.044026 7 1 0 2.394362 0.158921 0.517878 8 1 0 1.250145 -2.107225 0.020740 9 1 0 -0.616304 -1.219437 -1.415580 10 1 0 -2.394646 0.157503 -0.517331 11 1 0 -1.237529 2.233212 0.085324 12 1 0 1.236250 2.233880 -0.085571 13 1 0 -1.858175 -0.070478 1.154938 14 1 0 -1.248998 -2.107814 -0.021051 15 1 0 0.616962 -1.219490 1.415408 16 1 0 1.858653 -0.069338 -1.154604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112402 4.5412297 2.5446752 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 146.4410249349 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\af2115\Yr_3_TS_lab\Exercise 1\Step1PM6.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) = -0.618507568433E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94994 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64365 -0.61394 -0.55266 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94994 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.35175 0.47039 0.01443 0.37326 0.06236 2 1PX -0.09826 0.01246 -0.01798 0.14533 0.01414 3 1PY -0.01022 0.00206 0.18625 0.02909 0.26160 4 1PZ 0.01704 0.01385 -0.01430 -0.02716 -0.08788 5 2 C 1S 0.37249 0.22655 -0.36343 -0.20710 -0.36618 6 1PX -0.04602 0.15027 0.06394 0.15556 -0.16483 7 1PY 0.07605 0.07424 0.06414 0.15987 0.05110 8 1PZ -0.04217 -0.00835 0.02665 -0.00494 -0.11788 9 3 C 1S 0.37250 -0.22637 -0.36351 -0.20709 0.36620 10 1PX 0.04597 0.15034 -0.06391 -0.15566 -0.16480 11 1PY 0.07607 -0.07417 0.06409 0.15978 -0.05118 12 1PZ 0.04220 -0.00836 -0.02667 0.00498 -0.11787 13 4 C 1S 0.35178 -0.47037 0.01423 0.37328 -0.06238 14 1PX 0.09827 0.01246 0.01789 -0.14535 0.01429 15 1PY -0.01016 -0.00213 0.18626 0.02898 -0.26157 16 1PZ -0.01706 0.01386 0.01430 0.02720 -0.08789 17 5 C 1S 0.33879 -0.20514 0.45362 -0.18040 -0.25648 18 1PX 0.06332 0.16358 0.13823 -0.22758 0.18875 19 1PY -0.09560 0.08126 0.05789 -0.17474 -0.01220 20 1PZ -0.00419 -0.00984 -0.00670 0.01887 -0.04219 21 6 C 1S 0.33879 0.20496 0.45371 -0.18038 0.25648 22 1PX -0.06327 0.16369 -0.13819 0.22769 0.18874 23 1PY -0.09562 -0.08119 0.05778 -0.17461 0.01229 24 1PZ 0.00421 -0.00983 0.00670 -0.01882 -0.04218 25 7 H 1S 0.12828 0.22265 0.00410 0.22802 0.01977 26 8 H 1S 0.13757 0.11155 -0.18049 -0.12501 -0.22123 27 9 H 1S 0.15402 -0.08945 -0.15306 -0.10279 0.22757 28 10 H 1S 0.12829 -0.22265 0.00399 0.22804 -0.01979 29 11 H 1S 0.10639 -0.10339 0.19803 -0.09725 -0.18345 30 12 H 1S 0.10639 0.10331 0.19807 -0.09723 0.18345 31 13 H 1S 0.13933 -0.20668 -0.00156 0.20596 -0.06218 32 14 H 1S 0.13759 -0.11148 -0.18054 -0.12500 0.22126 33 15 H 1S 0.15402 0.08952 -0.15305 -0.10280 -0.22758 34 16 H 1S 0.13931 0.20671 -0.00146 0.20596 0.06218 6 7 8 9 10 O O O O O Eigenvalues -- -0.64365 -0.61394 -0.55266 -0.52877 -0.50814 1 1 C 1S -0.16411 0.00406 0.11727 0.00860 -0.02499 2 1PX -0.11787 0.31390 0.20611 -0.04357 -0.11103 3 1PY 0.16411 -0.00012 0.06494 0.06034 0.30172 4 1PZ 0.19080 -0.01225 0.25337 -0.44356 0.10597 5 2 C 1S 0.13326 0.01384 -0.12673 -0.00854 0.04561 6 1PX -0.06072 0.12900 -0.14898 -0.20592 -0.30954 7 1PY -0.05480 -0.26604 0.16441 -0.14196 0.02809 8 1PZ 0.29149 0.03625 0.23909 -0.26217 0.05555 9 3 C 1S -0.13328 0.01384 0.12673 -0.00846 0.04561 10 1PX -0.06071 -0.12888 -0.14897 0.20595 0.30951 11 1PY 0.05467 -0.26610 -0.16448 -0.14199 0.02830 12 1PZ 0.29153 -0.03626 0.23893 0.26220 -0.05553 13 4 C 1S 0.16409 0.00406 -0.11728 0.00854 -0.02498 14 1PX -0.11774 -0.31392 0.20616 0.04378 0.11079 15 1PY -0.16419 -0.00032 -0.06485 0.06033 0.30176 16 1PZ 0.19088 0.01224 0.25306 0.44370 -0.10597 17 5 C 1S -0.25449 0.01574 0.14197 0.00075 0.00382 18 1PX 0.17419 -0.18388 -0.06965 -0.06689 -0.46458 19 1PY -0.09994 0.36178 0.11026 -0.01715 -0.04212 20 1PZ 0.06532 0.01099 0.15674 0.08709 0.01312 21 6 C 1S 0.25451 0.01573 -0.14197 0.00064 0.00383 22 1PX 0.17407 0.18368 -0.06965 0.06685 0.46461 23 1PY 0.10007 0.36186 -0.11025 -0.01720 -0.04189 24 1PZ 0.06529 -0.01105 0.15682 -0.08697 -0.01308 25 7 H 1S -0.05867 0.16962 0.28167 -0.20091 -0.01241 26 8 H 1S 0.02318 0.19008 -0.25647 0.05749 -0.11948 27 9 H 1S -0.25371 0.03054 -0.11166 -0.17186 0.07836 28 10 H 1S 0.05868 0.16968 -0.28154 -0.20106 -0.01243 29 11 H 1S -0.23656 0.27346 0.17101 0.01777 0.16170 30 12 H 1S 0.23655 0.27344 -0.17102 0.01764 0.16169 31 13 H 1S 0.22969 0.08176 0.06680 0.28338 -0.13608 32 14 H 1S -0.02318 0.19010 0.25644 0.05761 -0.11950 33 15 H 1S 0.25369 0.03059 0.11174 -0.17184 0.07838 34 16 H 1S -0.22965 0.08184 -0.06692 0.28333 -0.13611 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41842 -0.41194 1 1 C 1S 0.01583 -0.01637 -0.09653 -0.01730 0.03027 2 1PX -0.04420 -0.01581 0.45967 -0.16665 -0.29105 3 1PY -0.32302 -0.09596 0.00643 -0.00896 -0.07689 4 1PZ -0.03177 0.35516 -0.04774 -0.24050 0.11510 5 2 C 1S 0.06610 -0.01043 -0.04028 -0.03223 0.00507 6 1PX -0.09588 0.15574 -0.00809 0.27695 0.36198 7 1PY 0.39113 0.03185 -0.28853 0.04211 0.00632 8 1PZ -0.08572 -0.31734 0.03407 0.38963 -0.24530 9 3 C 1S 0.06609 0.01047 0.04032 -0.03223 0.00505 10 1PX 0.09563 0.15580 -0.00823 -0.27698 -0.36196 11 1PY 0.39097 -0.03162 0.28877 0.04187 0.00594 12 1PZ 0.08587 -0.31739 0.03404 -0.38960 0.24531 13 4 C 1S 0.01578 0.01637 0.09653 -0.01733 0.03028 14 1PX 0.04414 -0.01587 0.45969 0.16661 0.29111 15 1PY -0.32302 0.09585 -0.00634 -0.00878 -0.07653 16 1PZ 0.03169 0.35516 -0.04778 0.24050 -0.11513 17 5 C 1S -0.07104 -0.03482 0.04210 0.00513 0.02503 18 1PX -0.04392 0.03538 -0.00525 -0.11862 -0.23156 19 1PY 0.33656 -0.07346 -0.28141 -0.00765 -0.03089 20 1PZ 0.00834 0.26868 -0.01340 0.06572 -0.00290 21 6 C 1S -0.07103 0.03477 -0.04216 0.00515 0.02503 22 1PX 0.04373 0.03532 -0.00535 0.11863 0.23157 23 1PY 0.33640 0.07371 0.28162 -0.00761 -0.03057 24 1PZ -0.00854 0.26867 -0.01345 -0.06575 0.00295 25 7 H 1S -0.05396 0.12886 0.21931 -0.23918 -0.13706 26 8 H 1S -0.23259 0.09839 0.15567 -0.01618 0.20821 27 9 H 1S -0.02935 0.24709 -0.01017 0.29041 -0.23096 28 10 H 1S -0.05379 -0.12877 -0.21940 -0.23912 -0.13711 29 11 H 1S 0.19576 -0.07641 -0.16565 0.05370 0.10140 30 12 H 1S 0.19565 0.07649 0.16578 0.05371 0.10155 31 13 H 1S 0.04740 0.25460 -0.09850 0.13986 -0.15150 32 14 H 1S -0.23245 -0.09845 -0.15583 -0.01606 0.20829 33 15 H 1S -0.02930 -0.24704 0.01027 0.29042 -0.23096 34 16 H 1S 0.04739 -0.25457 0.09861 0.13979 -0.15155 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S -0.00211 -0.00038 0.00800 -0.01854 -0.11417 2 1PX 0.00735 -0.01548 -0.00962 0.01640 0.23304 3 1PY -0.38137 -0.00599 -0.01532 0.47137 0.17728 4 1PZ -0.03446 -0.21403 -0.01015 -0.06413 -0.06430 5 2 C 1S 0.01654 -0.00366 -0.02053 0.11121 -0.05653 6 1PX 0.00486 -0.04031 -0.01796 0.13030 0.54899 7 1PY 0.33760 -0.03781 -0.03029 0.30800 0.19311 8 1PZ 0.04194 0.04006 0.01116 -0.08398 0.09602 9 3 C 1S -0.01653 0.00369 -0.02056 0.11108 0.05688 10 1PX 0.00529 -0.04035 0.01801 -0.13196 0.54871 11 1PY -0.33764 0.03786 -0.03033 0.30848 -0.19196 12 1PZ 0.04185 0.04005 -0.01118 0.08383 0.09621 13 4 C 1S 0.00210 0.00038 0.00800 -0.01885 0.11408 14 1PX 0.00694 -0.01551 0.00964 -0.01733 0.23300 15 1PY 0.38145 0.00595 -0.01533 0.47189 -0.17583 16 1PZ -0.03444 -0.21402 0.01014 0.06435 -0.06418 17 5 C 1S 0.00560 -0.00021 0.00087 -0.09778 -0.01341 18 1PX -0.02654 0.03994 -0.04914 0.10103 0.11286 19 1PY -0.33268 -0.00750 -0.00024 0.27048 0.02645 20 1PZ -0.03184 0.62641 -0.68990 -0.03733 0.00038 21 6 C 1S -0.00560 0.00021 0.00086 -0.09781 0.01318 22 1PX -0.02683 0.03991 0.04913 -0.10146 0.11263 23 1PY 0.33266 0.00764 -0.00007 0.27050 -0.02569 24 1PZ -0.03192 0.62641 0.68991 0.03725 0.00044 25 7 H 1S -0.04333 -0.13324 -0.08203 -0.01057 -0.13897 26 8 H 1S -0.24252 0.00100 -0.00176 0.14624 -0.07978 27 9 H 1S -0.03857 -0.04044 0.00443 0.00870 0.00179 28 10 H 1S 0.04342 0.13319 -0.08198 -0.01094 0.13892 29 11 H 1S -0.24172 -0.00386 0.00201 -0.15895 0.07854 30 12 H 1S 0.24166 0.00386 0.00201 -0.15875 -0.07899 31 13 H 1S -0.06509 -0.18922 0.11216 0.00744 0.03372 32 14 H 1S 0.24242 -0.00104 -0.00175 0.14602 0.08016 33 15 H 1S 0.03859 0.04047 0.00443 0.00869 -0.00177 34 16 H 1S 0.06511 0.18921 0.11215 0.00754 -0.03375 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20904 0.21339 1 1 C 1S -0.01138 0.25467 0.14205 0.01938 0.01423 2 1PX -0.04372 -0.40701 -0.26211 -0.17437 -0.15888 3 1PY 0.43494 0.04338 0.12531 -0.04998 -0.01449 4 1PZ -0.08168 0.14250 0.14926 -0.26801 -0.38551 5 2 C 1S 0.20431 -0.12873 -0.19094 -0.10852 -0.02802 6 1PX -0.07813 -0.12084 0.18684 0.21451 0.07790 7 1PY 0.25401 -0.23949 -0.08557 -0.21055 -0.07320 8 1PZ -0.23623 0.11077 0.29494 -0.10301 -0.15196 9 3 C 1S -0.20451 -0.12840 0.19086 0.10857 -0.02831 10 1PX -0.07782 0.12115 0.18686 0.21412 -0.07830 11 1PY -0.25436 -0.23904 0.08556 0.21042 -0.07367 12 1PZ -0.23645 -0.11048 0.29490 -0.10253 0.15223 13 4 C 1S 0.01178 0.25470 -0.14198 -0.01937 0.01431 14 1PX -0.04279 0.40711 -0.26187 -0.17417 0.15931 15 1PY -0.43483 0.04437 -0.12549 0.04989 -0.01452 16 1PZ -0.08191 -0.14256 0.14930 -0.26718 0.38602 17 5 C 1S 0.17018 -0.16463 0.10555 -0.05464 -0.03592 18 1PX -0.17926 0.12875 -0.29052 -0.17634 0.01795 19 1PY -0.22453 0.28758 -0.15671 0.03088 0.01957 20 1PZ 0.02122 0.02393 0.00930 0.03854 -0.08700 21 6 C 1S -0.17046 -0.16433 -0.10560 0.05463 -0.03612 22 1PX -0.17962 -0.12850 -0.29065 -0.17632 -0.01745 23 1PY 0.22494 0.28709 0.15659 -0.03086 0.01973 24 1PZ 0.02110 -0.02402 0.00927 0.03873 0.08691 25 7 H 1S 0.07348 0.06481 -0.00764 0.29044 0.34279 26 8 H 1S 0.03363 -0.01101 0.09421 -0.23205 -0.12320 27 9 H 1S -0.11205 -0.03986 0.18306 -0.22298 0.18773 28 10 H 1S -0.07336 0.06495 0.00764 -0.28974 0.34331 29 11 H 1S -0.05046 -0.05801 -0.13514 -0.07804 0.02213 30 12 H 1S 0.05034 -0.05814 0.13517 0.07795 0.02189 31 13 H 1S 0.00872 0.10255 -0.16311 0.22829 -0.33486 32 14 H 1S -0.03363 -0.01094 -0.09415 0.23153 -0.12362 33 15 H 1S 0.11201 -0.03998 -0.18307 0.22343 0.18716 34 16 H 1S -0.00853 0.10251 0.16314 -0.22894 -0.33432 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12638 0.04578 -0.28342 -0.06864 0.03480 2 1PX -0.11465 0.02561 -0.01749 -0.02595 0.19953 3 1PY -0.02096 0.04426 -0.01993 0.15814 -0.03645 4 1PZ -0.08128 0.31907 0.08057 0.14710 0.01507 5 2 C 1S -0.12877 -0.01835 0.05138 0.03229 -0.14532 6 1PX -0.14937 0.07359 0.01645 0.13682 -0.04005 7 1PY 0.21193 -0.23722 0.08470 -0.07573 0.14671 8 1PZ 0.18856 -0.25273 -0.02681 -0.23816 -0.06357 9 3 C 1S -0.12861 0.01839 -0.05135 0.03201 0.14526 10 1PX 0.14934 0.07344 0.01647 -0.13682 -0.03989 11 1PY 0.21194 0.23735 -0.08470 -0.07595 -0.14676 12 1PZ -0.18853 -0.25274 -0.02682 0.23831 -0.06366 13 4 C 1S -0.12630 -0.04580 0.28332 -0.06851 -0.03415 14 1PX 0.11463 0.02580 -0.01740 0.02593 0.19924 15 1PY -0.02081 -0.04417 0.01990 0.15815 0.03659 16 1PZ 0.08095 0.31908 0.08058 -0.14721 0.01531 17 5 C 1S -0.14908 0.04699 -0.43908 -0.23766 -0.07827 18 1PX 0.10289 -0.01371 -0.26848 0.19609 -0.32204 19 1PY -0.15984 -0.02601 -0.01156 -0.16076 0.32293 20 1PZ -0.02451 -0.02542 0.01025 0.01099 0.01670 21 6 C 1S -0.14901 -0.04721 0.43913 -0.23764 0.07815 22 1PX -0.10287 -0.01389 -0.26843 -0.19616 -0.32200 23 1PY -0.16001 0.02585 0.01146 -0.16118 -0.32303 24 1PZ 0.02458 -0.02541 0.01025 -0.01094 0.01681 25 7 H 1S 0.21537 -0.23377 0.16143 -0.03309 -0.16142 26 8 H 1S 0.37417 -0.27135 0.00202 -0.19455 0.19175 27 9 H 1S -0.12398 -0.26836 0.01039 0.19559 -0.14805 28 10 H 1S 0.21511 0.23383 -0.16134 -0.03314 0.16101 29 11 H 1S 0.28718 -0.02342 0.21000 0.36651 -0.32565 30 12 H 1S 0.28724 0.02377 -0.21009 0.36679 0.32575 31 13 H 1S 0.03803 -0.25095 -0.25746 0.18214 0.06327 32 14 H 1S 0.37406 0.27138 -0.00207 -0.19451 -0.19170 33 15 H 1S -0.12384 0.26828 -0.01040 0.19525 0.14808 34 16 H 1S 0.03784 0.25096 0.25754 0.18210 -0.06398 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S 0.37874 -0.10737 0.07042 -0.30933 2 1PX 0.18795 0.06598 0.03352 -0.17652 3 1PY 0.04371 0.05303 -0.08490 -0.02563 4 1PZ -0.09199 -0.01191 0.09181 0.05248 5 2 C 1S -0.00618 0.38479 -0.36144 -0.11610 6 1PX -0.05947 0.00728 -0.12256 0.05372 7 1PY -0.01832 -0.10895 0.09219 0.10916 8 1PZ 0.08652 0.07702 -0.25038 -0.03902 9 3 C 1S -0.00624 -0.38468 -0.36173 0.11585 10 1PX 0.05953 0.00735 0.12254 0.05386 11 1PY -0.01811 0.10898 0.09242 -0.10908 12 1PZ -0.08646 0.07663 0.25038 -0.03886 13 4 C 1S 0.37874 0.10758 0.07024 0.30951 14 1PX -0.18828 0.06592 -0.03335 -0.17664 15 1PY 0.04356 -0.05304 -0.08495 0.02545 16 1PZ 0.09192 -0.01174 -0.09182 0.05244 17 5 C 1S -0.14773 0.06191 0.04982 0.23653 18 1PX 0.14495 -0.09705 -0.04305 0.23024 19 1PY -0.02964 0.23133 0.03663 0.20108 20 1PZ -0.02341 0.01039 0.02339 -0.01842 21 6 C 1S -0.14761 -0.06185 0.04999 -0.23648 22 1PX -0.14456 -0.09689 0.04285 0.23038 23 1PY -0.02905 -0.23130 0.03676 -0.20091 24 1PZ 0.02340 0.01045 -0.02337 -0.01840 25 7 H 1S -0.30956 0.03054 -0.10606 0.25758 26 8 H 1S 0.04481 -0.29736 0.25461 0.10295 27 9 H 1S -0.05738 0.31201 0.41657 -0.10796 28 10 H 1S -0.30988 -0.03061 -0.10589 -0.25784 29 11 H 1S 0.18965 -0.24413 -0.07376 -0.18792 30 12 H 1S 0.18891 0.24401 -0.07387 0.18784 31 13 H 1S -0.34375 -0.04480 -0.00534 -0.25735 32 14 H 1S 0.04496 0.29752 0.25497 -0.10280 33 15 H 1S -0.05747 -0.31243 0.41642 0.10827 34 16 H 1S -0.34378 0.04451 -0.00547 0.25727 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05372 3 1PY -0.00927 0.00680 0.98993 4 1PZ -0.01067 0.02099 0.01998 1.13078 5 2 C 1S 0.20020 -0.24379 -0.34592 0.11784 1.08549 6 1PX 0.21015 -0.13397 -0.33466 0.12106 0.01504 7 1PY 0.36604 -0.36011 -0.45936 0.18540 -0.03553 8 1PZ -0.12918 0.12670 0.19238 0.00727 0.02748 9 3 C 1S -0.00372 0.00568 0.00299 0.00951 0.20061 10 1PX -0.00562 0.01581 0.01826 0.00456 0.40142 11 1PY -0.00608 -0.00741 0.01372 -0.01157 0.01669 12 1PZ 0.01208 0.00723 -0.00462 0.00093 0.18180 13 4 C 1S -0.01993 0.02068 -0.00821 -0.00413 -0.00372 14 1PX -0.02068 0.02056 -0.00834 -0.00450 -0.00569 15 1PY -0.00822 0.00837 -0.02741 0.00057 0.00299 16 1PZ 0.00414 -0.00451 -0.00057 0.00468 -0.00952 17 5 C 1S 0.00064 0.00968 -0.00126 0.00111 -0.02270 18 1PX -0.00822 0.02026 -0.02485 -0.00461 -0.00740 19 1PY 0.00950 0.00431 0.01302 0.00014 0.01465 20 1PZ 0.00393 -0.01091 -0.00428 -0.07086 -0.01526 21 6 C 1S 0.23081 -0.28248 0.39310 0.03082 -0.00004 22 1PX 0.21622 -0.15629 0.34611 0.03041 0.00431 23 1PY -0.37390 0.38504 -0.46633 -0.04548 0.00578 24 1PZ -0.01534 0.02504 -0.02604 0.14618 0.00311 25 7 H 1S 0.50838 0.66902 0.08194 0.50389 -0.00942 26 8 H 1S -0.01011 0.01047 0.00311 -0.00169 0.51236 27 9 H 1S -0.00901 0.00386 0.01295 -0.00688 0.00274 28 10 H 1S 0.00648 -0.00512 -0.00095 -0.00317 0.03356 29 11 H 1S 0.04600 -0.05112 0.06767 0.00574 0.00915 30 12 H 1S -0.02031 0.01855 -0.02248 -0.00530 0.03288 31 13 H 1S 0.00073 -0.00045 0.00324 0.00865 -0.00162 32 14 H 1S 0.03533 -0.03326 -0.05111 0.01381 -0.00980 33 15 H 1S 0.00030 0.00098 0.00635 -0.00802 0.50640 34 16 H 1S 0.50233 0.25415 -0.10167 -0.79622 0.00228 6 7 8 9 10 6 1PX 1.00757 7 1PY -0.03967 1.03959 8 1PZ -0.02914 0.03516 1.11261 9 3 C 1S -0.40143 0.01652 -0.18181 1.08549 10 1PX -0.60108 0.00787 -0.31587 -0.01501 1.00752 11 1PY -0.00817 0.08801 -0.00260 -0.03554 0.03966 12 1PZ -0.31586 0.00247 -0.06737 -0.02750 -0.02911 13 4 C 1S 0.00562 -0.00607 -0.01209 0.20018 -0.21033 14 1PX 0.01583 0.00741 0.00723 0.24396 -0.13434 15 1PY -0.01826 0.01371 0.00463 -0.34574 0.33480 16 1PZ 0.00455 0.01157 0.00092 -0.11793 0.12124 17 5 C 1S 0.00672 -0.01596 0.01129 -0.00004 -0.00662 18 1PX -0.02199 -0.01602 0.00228 -0.00431 0.01039 19 1PY -0.01605 0.00094 -0.01015 0.00577 -0.01065 20 1PZ -0.01364 -0.01870 0.00682 -0.00311 -0.00757 21 6 C 1S 0.00662 -0.00627 -0.00627 -0.02271 -0.00672 22 1PX 0.01039 -0.01222 -0.00396 0.00739 -0.02202 23 1PY 0.01065 0.01735 -0.00013 0.01466 0.01605 24 1PZ -0.00758 0.00773 -0.00845 0.01529 -0.01368 25 7 H 1S 0.00300 -0.00844 0.00447 0.03355 0.05798 26 8 H 1S 0.41681 -0.68735 -0.25545 -0.00980 -0.00538 27 9 H 1S 0.00588 0.00614 0.00809 0.50640 0.07846 28 10 H 1S -0.05798 -0.00133 -0.01730 -0.00942 -0.00300 29 11 H 1S -0.00195 0.00383 -0.00498 0.03287 -0.03023 30 12 H 1S 0.03020 0.05195 -0.01595 0.00916 0.00195 31 13 H 1S 0.00449 0.00535 -0.00142 0.00228 0.00767 32 14 H 1S 0.00539 -0.00663 0.00638 0.51238 -0.41645 33 15 H 1S -0.07849 0.00677 0.84300 0.00274 -0.00588 34 16 H 1S -0.00767 -0.00111 0.00846 -0.00161 -0.00447 11 12 13 14 15 11 1PY 1.03965 12 1PZ -0.03518 1.11259 13 4 C 1S 0.36588 0.12926 1.08176 14 1PX 0.36026 0.12689 -0.04521 1.05374 15 1PY -0.45892 -0.19243 -0.00930 -0.00677 0.98994 16 1PZ -0.18547 0.00717 0.01069 0.02103 -0.01996 17 5 C 1S -0.00628 0.00628 0.23081 0.28222 0.39327 18 1PX 0.01221 -0.00396 -0.21601 -0.15584 -0.34595 19 1PY 0.01735 0.00013 -0.37402 -0.38481 -0.46677 20 1PZ -0.00775 -0.00845 0.01541 0.02510 0.02618 21 6 C 1S -0.01597 -0.01130 0.00064 -0.00968 -0.00127 22 1PX 0.01601 0.00227 0.00822 0.02024 0.02485 23 1PY 0.00096 0.01016 0.00950 -0.00432 0.01303 24 1PZ 0.01873 0.00684 -0.00394 -0.01092 0.00426 25 7 H 1S -0.00131 0.01729 0.00648 0.00512 -0.00095 26 8 H 1S -0.00663 -0.00638 0.03533 0.03329 -0.05109 27 9 H 1S 0.00703 -0.84300 0.00030 -0.00098 0.00635 28 10 H 1S -0.00845 -0.00448 0.50840 -0.66925 0.08152 29 11 H 1S 0.05193 0.01596 -0.02031 -0.01853 -0.02249 30 12 H 1S 0.00383 0.00498 0.04600 0.05107 0.06771 31 13 H 1S -0.00110 -0.00845 0.50233 -0.25377 -0.10188 32 14 H 1S -0.68762 0.25529 -0.01010 -0.01047 0.00309 33 15 H 1S 0.00614 -0.00808 -0.00901 -0.00387 0.01294 34 16 H 1S 0.00535 0.00144 0.00074 0.00044 0.00324 16 17 18 19 20 16 1PZ 1.13076 17 5 C 1S -0.03091 1.10972 18 1PX 0.03046 -0.04117 0.99960 19 1PY 0.04563 0.04518 -0.03501 1.02896 20 1PZ 0.14616 0.00067 -0.00118 0.00288 1.01836 21 6 C 1S -0.00111 0.32665 0.50996 -0.02039 -0.03233 22 1PX -0.00461 -0.50995 -0.59495 0.00823 0.10642 23 1PY -0.00016 -0.02066 -0.00860 0.13179 0.00161 24 1PZ -0.07085 0.03232 0.10643 -0.00139 0.96762 25 7 H 1S 0.00317 0.02907 0.03368 0.00074 -0.08188 26 8 H 1S -0.01382 0.00967 0.00075 -0.00545 0.00489 27 9 H 1S 0.00802 -0.00161 0.00379 0.00191 0.00794 28 10 H 1S -0.50363 -0.00584 -0.00458 0.00487 -0.02944 29 11 H 1S 0.00531 0.56867 -0.41805 0.68290 0.03002 30 12 H 1S -0.00576 -0.01954 -0.01719 0.00671 0.00172 31 13 H 1S 0.79631 -0.00015 0.00176 0.00215 0.04106 32 14 H 1S 0.00170 0.03627 -0.02944 -0.04842 -0.00416 33 15 H 1S 0.00688 0.00057 0.00332 -0.00145 0.00953 34 16 H 1S -0.00864 0.01570 0.02784 0.00027 0.10741 21 22 23 24 25 21 6 C 1S 1.10973 22 1PX 0.04114 0.99956 23 1PY 0.04520 0.03499 1.02900 24 1PZ -0.00068 -0.00119 -0.00288 1.01836 25 7 H 1S -0.00584 0.00458 0.00488 0.02946 0.86746 26 8 H 1S 0.03627 0.02947 -0.04840 0.00418 0.00503 27 9 H 1S 0.00057 -0.00332 -0.00145 -0.00953 0.00579 28 10 H 1S 0.02908 -0.03370 0.00073 0.08185 -0.00072 29 11 H 1S -0.01954 0.01719 0.00673 -0.00172 -0.00800 30 12 H 1S 0.56866 0.41768 0.68313 -0.03015 -0.00879 31 13 H 1S 0.01569 -0.02782 0.00023 -0.10743 0.01107 32 14 H 1S 0.00967 -0.00075 -0.00545 -0.00491 -0.01137 33 15 H 1S -0.00160 -0.00378 0.00189 -0.00795 -0.01284 34 16 H 1S -0.00016 -0.00175 0.00214 -0.04106 0.02184 26 27 28 29 30 26 8 H 1S 0.87796 27 9 H 1S -0.00653 0.86756 28 10 H 1S -0.01137 -0.01283 0.86747 29 11 H 1S 0.00894 0.00235 -0.00880 0.86797 30 12 H 1S -0.01101 -0.00045 -0.00801 -0.01713 0.86798 31 13 H 1S 0.00232 0.06111 0.02184 0.00899 -0.00384 32 14 H 1S -0.00374 0.01558 0.00501 -0.01101 0.00894 33 15 H 1S 0.01559 0.06391 0.00579 -0.00044 0.00234 34 16 H 1S -0.01440 0.01037 0.01106 -0.00385 0.00897 31 32 33 34 31 13 H 1S 0.86094 32 14 H 1S -0.01439 0.87797 33 15 H 1S 0.01038 -0.00652 0.86757 34 16 H 1S -0.01257 0.00232 0.06111 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05372 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13078 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08549 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00757 7 1PY 0.00000 1.03959 8 1PZ 0.00000 0.00000 1.11261 9 3 C 1S 0.00000 0.00000 0.00000 1.08549 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00752 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03965 12 1PZ 0.00000 1.11259 13 4 C 1S 0.00000 0.00000 1.08176 14 1PX 0.00000 0.00000 0.00000 1.05374 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 5 C 1S 0.00000 1.10972 18 1PX 0.00000 0.00000 0.99960 19 1PY 0.00000 0.00000 0.00000 1.02896 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10973 22 1PX 0.00000 0.99956 23 1PY 0.00000 0.00000 1.02900 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87796 27 9 H 1S 0.00000 0.86756 28 10 H 1S 0.00000 0.00000 0.86747 29 11 H 1S 0.00000 0.00000 0.00000 0.86797 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86798 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86094 32 14 H 1S 0.00000 0.87797 33 15 H 1S 0.00000 0.00000 0.86757 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05372 3 1PY 0.98993 4 1PZ 1.13078 5 2 C 1S 1.08549 6 1PX 1.00757 7 1PY 1.03959 8 1PZ 1.11261 9 3 C 1S 1.08549 10 1PX 1.00752 11 1PY 1.03965 12 1PZ 1.11259 13 4 C 1S 1.08176 14 1PX 1.05374 15 1PY 0.98994 16 1PZ 1.13076 17 5 C 1S 1.10972 18 1PX 0.99960 19 1PY 1.02896 20 1PZ 1.01836 21 6 C 1S 1.10973 22 1PX 0.99956 23 1PY 1.02900 24 1PZ 1.01836 25 7 H 1S 0.86746 26 8 H 1S 0.87796 27 9 H 1S 0.86756 28 10 H 1S 0.86747 29 11 H 1S 0.86797 30 12 H 1S 0.86798 31 13 H 1S 0.86094 32 14 H 1S 0.87797 33 15 H 1S 0.86757 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245258 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245254 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256203 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156639 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867462 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877962 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867467 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867976 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860937 0.000000 0.000000 0.000000 14 H 0.000000 0.877968 0.000000 0.000000 15 H 0.000000 0.000000 0.867567 0.000000 16 H 0.000000 0.000000 0.000000 0.860943 Mulliken charges: 1 1 C -0.256194 2 C -0.245258 3 C -0.245254 4 C -0.256203 5 C -0.156640 6 C -0.156639 7 H 0.132538 8 H 0.122038 9 H 0.132443 10 H 0.132533 11 H 0.132027 12 H 0.132024 13 H 0.139063 14 H 0.122032 15 H 0.132433 16 H 0.139057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015401 2 C 0.009213 3 C 0.009221 4 C 0.015393 5 C -0.024613 6 C -0.024615 APT charges: 1 1 C -0.292159 2 C -0.217277 3 C -0.217266 4 C -0.292161 5 C -0.129118 6 C -0.129093 7 H 0.134522 8 H 0.113932 9 H 0.117539 10 H 0.134522 11 H 0.139661 12 H 0.139652 13 H 0.132880 14 H 0.113927 15 H 0.117532 16 H 0.132879 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024757 2 C 0.014188 3 C 0.014200 4 C -0.024759 5 C 0.010542 6 C 0.010558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464410249349D+02 E-N=-2.509570147168D+02 KE=-2.116772015651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074180 -1.102618 2 O -0.949939 -0.977670 3 O -0.943724 -0.961584 4 O -0.789551 -0.800005 5 O -0.765563 -0.783390 6 O -0.643653 -0.666745 7 O -0.613938 -0.609340 8 O -0.552662 -0.577866 9 O -0.528773 -0.535122 10 O -0.508135 -0.473790 11 O -0.486559 -0.479530 12 O -0.478250 -0.493957 13 O -0.472668 -0.473758 14 O -0.418422 -0.440311 15 O -0.411936 -0.427173 16 O -0.401295 -0.410093 17 O -0.345595 -0.370910 18 V 0.055742 -0.251852 19 V 0.151707 -0.185181 20 V 0.153771 -0.180238 21 V 0.169453 -0.180530 22 V 0.173653 -0.189191 23 V 0.182568 -0.194473 24 V 0.209039 -0.223875 25 V 0.213393 -0.229224 26 V 0.218695 -0.234946 27 V 0.224111 -0.217974 28 V 0.228370 -0.225521 29 V 0.233952 -0.211884 30 V 0.237616 -0.187452 31 V 0.239422 -0.235689 32 V 0.241698 -0.235141 33 V 0.244135 -0.229698 34 V 0.246819 -0.202470 Total kinetic energy from orbitals=-2.116772015651D+01 Exact polarizability: 59.570 0.005 39.688 -2.195 -0.001 28.853 Approx polarizability: 42.264 0.004 26.398 -1.783 -0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9684 -2.0826 -0.0576 0.0136 0.1148 1.0976 Low frequencies --- 119.2571 243.5264 343.3056 Diagonal vibrational polarizability: 3.6271497 1.9677373 6.5550710 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 -- 119.2571 243.5264 343.3056 Red. masses -- 1.7421 1.7371 1.8426 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8570 0.2426 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 2 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 3 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 4 6 0.02 -0.01 0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 5 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 6 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 7 1 -0.15 0.05 0.38 0.05 -0.01 -0.16 -0.13 0.12 0.29 8 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 9 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 -0.01 -0.03 0.02 10 1 -0.15 -0.05 0.38 -0.05 -0.01 0.16 0.13 0.12 -0.29 11 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 12 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 13 1 0.30 -0.02 0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.16 14 1 -0.01 0.00 -0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 15 1 -0.02 -0.21 -0.06 -0.25 0.32 0.12 0.01 -0.03 -0.02 16 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.17 4 5 6 A A A Frequencies -- 469.4682 480.1043 672.2177 Red. masses -- 2.7741 4.2422 1.7009 Frc consts -- 0.3602 0.5761 0.4528 IR Inten -- 7.2756 0.2502 43.4891 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 3 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 4 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 5 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 6 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 7 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 8 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 9 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 10 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 11 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 12 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 13 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 14 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 15 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 16 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 763.9960 806.1680 918.4848 Red. masses -- 1.3111 1.3468 2.3141 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3056 6.5362 18.4990 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 6 0.01 0.01 -0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 3 6 0.01 -0.01 -0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 4 6 0.03 0.02 0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 5 6 -0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 6 6 -0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 7 1 0.13 -0.08 -0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 8 1 0.03 -0.04 0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 9 1 -0.15 -0.16 -0.04 0.05 0.29 0.03 0.17 0.21 0.02 10 1 0.13 0.08 -0.11 0.25 -0.02 -0.27 0.23 -0.03 -0.17 11 1 -0.05 0.07 -0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 12 1 -0.05 -0.07 -0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 13 1 -0.13 -0.11 -0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 14 1 0.03 0.04 0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 15 1 -0.15 0.16 -0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 16 1 -0.13 0.11 -0.05 0.33 0.10 0.06 -0.01 -0.06 -0.03 10 11 12 A A A Frequencies -- 929.2151 942.4661 960.7303 Red. masses -- 1.6654 1.5034 1.9409 Frc consts -- 0.8472 0.7868 1.0555 IR Inten -- 5.9406 4.4340 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 2 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 3 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 4 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 5 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 6 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 7 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 8 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 9 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 10 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 11 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 12 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 13 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 14 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 15 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 16 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 13 14 15 A A A Frequencies -- 995.0984 1027.9287 1071.6880 Red. masses -- 1.9163 2.1217 2.0042 Frc consts -- 1.1180 1.3209 1.3562 IR Inten -- 15.8023 9.1594 0.9078 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 3 6 -0.05 0.10 0.02 0.06 0.01 0.03 0.02 0.02 0.12 4 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 5 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 7 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 8 1 -0.41 -0.30 0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 9 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 10 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 11 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 12 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 13 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 14 1 -0.41 0.30 0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 15 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 16 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 16 17 18 A A A Frequencies -- 1108.9438 1122.2969 1156.1892 Red. masses -- 1.1194 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2282 1.7849 0.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 2 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 3 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 4 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 5 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 6 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 7 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 8 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 9 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 10 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 11 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 12 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 13 1 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 14 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 15 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 16 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 19 20 21 A A A Frequencies -- 1168.8065 1184.4802 1193.3466 Red. masses -- 1.2397 1.4377 1.3884 Frc consts -- 0.9978 1.1884 1.1649 IR Inten -- 0.1106 1.4529 0.1904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 2 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 3 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 4 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 5 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 6 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 7 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 8 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 9 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 10 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 11 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 12 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 13 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 14 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 15 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 16 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 22 23 24 A A A Frequencies -- 1226.0382 1268.1693 1269.7314 Red. masses -- 1.0649 1.0977 1.1220 Frc consts -- 0.9432 1.0401 1.0658 IR Inten -- 0.9984 58.7003 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 2 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.31 -0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 8 1 -0.18 -0.10 -0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 9 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 10 1 0.01 0.31 0.03 -0.26 -0.04 0.41 -0.25 -0.04 0.41 11 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 12 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 13 1 0.03 0.23 0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 14 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 15 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 16 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 25 26 27 A A A Frequencies -- 1283.5592 1288.9987 1293.2605 Red. masses -- 2.0738 1.1007 1.2382 Frc consts -- 2.0130 1.0775 1.2201 IR Inten -- 0.0394 19.3817 8.7859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 2 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 -0.08 0.03 3 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 0.08 0.03 4 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 7 1 -0.10 -0.09 0.12 0.04 0.02 -0.07 0.03 -0.10 -0.04 8 1 -0.09 -0.10 0.11 0.04 -0.10 0.48 0.11 0.15 -0.41 9 1 0.33 -0.24 0.05 -0.27 -0.41 0.01 -0.17 -0.48 0.02 10 1 0.10 -0.09 -0.12 -0.04 0.02 0.07 0.03 0.10 -0.04 11 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 12 1 -0.38 0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 13 1 0.07 0.04 0.04 -0.07 0.02 -0.02 0.06 0.10 0.04 14 1 0.09 -0.10 -0.11 -0.04 -0.10 -0.48 0.11 -0.15 -0.41 15 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 -0.17 0.48 0.02 16 1 -0.07 0.04 -0.04 0.07 0.02 0.02 0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.2111 1323.8568 1344.8727 Red. masses -- 1.8277 1.2997 1.7431 Frc consts -- 1.8430 1.3420 1.8575 IR Inten -- 11.6084 4.0031 25.1826 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 2 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 3 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 4 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 5 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 8 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 9 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 10 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 11 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 12 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 13 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 14 1 0.28 -0.04 0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 15 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 16 1 -0.05 -0.26 0.02 0.00 0.24 -0.02 -0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3861 1801.1661 2663.6536 Red. masses -- 2.0045 9.2584 1.0776 Frc consts -- 2.1664 17.6968 4.5047 IR Inten -- 1.0865 0.6455 1.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 2 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 4 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 5 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 6 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.29 0.03 0.18 8 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.24 -0.06 9 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.36 10 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.29 0.03 -0.18 11 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 12 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 13 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.15 0.05 -0.37 14 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.23 0.06 15 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.37 16 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.16 0.05 0.38 34 35 36 A A A Frequencies -- 2665.5791 2678.0058 2686.5395 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5900 4.6340 IR Inten -- 26.4789 10.3622 77.7793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 -0.01 -0.01 -0.02 2 6 -0.01 0.01 0.02 -0.01 0.02 0.04 0.02 -0.03 -0.04 3 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 0.02 0.03 -0.04 4 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.35 0.03 0.21 -0.28 -0.03 -0.18 0.20 0.02 0.13 8 1 0.10 -0.17 -0.04 0.18 -0.31 -0.08 -0.25 0.42 0.11 9 1 0.01 -0.01 -0.24 -0.02 0.03 0.39 -0.02 0.03 0.39 10 1 0.35 -0.03 0.22 0.28 -0.03 0.17 0.21 -0.02 0.13 11 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.18 -0.06 0.44 -0.12 -0.04 0.29 -0.08 -0.02 0.18 14 1 0.10 0.17 -0.04 -0.18 -0.30 0.08 -0.25 -0.42 0.11 15 1 0.01 0.01 -0.23 0.02 0.03 -0.39 -0.01 -0.03 0.39 16 1 -0.18 0.06 0.44 0.12 -0.04 -0.29 -0.08 0.02 0.17 37 38 39 A A A Frequencies -- 2738.6421 2740.0818 2743.7008 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6286 4.6406 4.6334 IR Inten -- 57.4970 2.5350 25.3198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 4 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.42 0.05 0.30 0.40 0.05 0.29 0.00 0.00 0.00 8 1 0.05 -0.09 -0.03 0.02 -0.03 -0.01 -0.27 0.44 0.15 9 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 0.00 0.46 10 1 0.41 -0.05 0.29 -0.42 0.05 -0.30 0.00 0.00 0.00 11 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 12 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 13 1 0.14 0.06 -0.43 -0.15 -0.06 0.45 -0.01 0.00 0.04 14 1 0.05 0.09 -0.03 -0.02 -0.04 0.01 0.27 0.44 -0.15 15 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.04 0.00 -0.46 16 1 0.15 -0.06 -0.45 0.15 -0.06 -0.44 0.01 0.00 -0.04 40 41 42 A A A Frequencies -- 2745.7708 2747.7151 2759.5364 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7372 4.6930 4.8325 IR Inten -- 83.6891 25.4199 48.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 2 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 5 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 6 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 8 1 -0.07 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 9 1 0.01 0.00 -0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 10 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 11 1 -0.36 0.57 0.03 -0.10 0.17 0.01 -0.37 0.59 0.03 12 1 -0.36 -0.57 0.03 -0.10 -0.17 0.01 0.37 0.59 -0.03 13 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 14 1 -0.07 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 15 1 0.01 0.00 -0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 16 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07136 397.41245 709.22262 X 1.00000 0.00022 -0.00246 Y -0.00022 1.00000 0.00000 Z 0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21794 0.12213 Rotational constants (GHZ): 4.71124 4.54123 2.54468 Zero-point vibrational energy 356542.1 (Joules/Mol) 85.21562 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.58 350.38 493.94 675.46 690.76 (Kelvin) 967.17 1099.22 1159.89 1321.49 1336.93 1356.00 1382.27 1431.72 1478.96 1541.92 1595.52 1614.73 1663.50 1681.65 1704.20 1716.96 1763.99 1824.61 1826.86 1846.75 1854.58 1860.71 1882.22 1904.73 1934.97 1948.66 2591.47 3832.40 3835.17 3853.05 3865.33 3940.29 3942.36 3947.57 3950.55 3953.34 3970.35 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.632 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725623D-49 -49.139289 -113.147395 Total V=0 0.210920D+14 13.324119 30.679917 Vib (Bot) 0.211064D-61 -61.675585 -142.013282 Vib (Bot) 1 0.171388D+01 0.233981 0.538761 Vib (Bot) 2 0.803871D+00 -0.094814 -0.218316 Vib (Bot) 3 0.539740D+00 -0.267815 -0.616667 Vib (Bot) 4 0.359449D+00 -0.444363 -1.023183 Vib (Bot) 5 0.348324D+00 -0.458017 -1.054623 Vib (V=0) 0.613512D+01 0.787823 1.814030 Vib (V=0) 1 0.228533D+01 0.358948 0.826509 Vib (V=0) 2 0.144668D+01 0.160373 0.369273 Vib (V=0) 3 0.123574D+01 0.091929 0.211673 Vib (V=0) 4 0.111579D+01 0.047584 0.109567 Vib (V=0) 5 0.110937D+01 0.045076 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117625D+06 5.070498 11.675254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017607 0.000011842 -0.000011273 2 6 -0.000017639 -0.000022980 -0.000011817 3 6 0.000014691 -0.000004824 -0.000002477 4 6 -0.000000175 -0.000004417 0.000020089 5 6 -0.000006611 0.000005522 -0.000006063 6 6 0.000016554 0.000007731 0.000012281 7 1 -0.000002392 0.000002353 -0.000002067 8 1 -0.000010539 0.000012384 0.000000731 9 1 0.000005506 -0.000002354 0.000010354 10 1 -0.000008953 0.000007686 -0.000007660 11 1 -0.000000732 -0.000000722 0.000001500 12 1 -0.000003985 -0.000005509 -0.000003300 13 1 0.000005853 0.000003664 -0.000006416 14 1 0.000003141 -0.000012433 -0.000001540 15 1 -0.000006568 0.000002757 0.000004126 16 1 -0.000005758 -0.000000700 0.000003529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022980 RMS 0.000008981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024219 RMS 0.000005359 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06624 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09508 0.10804 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24780 0.25342 0.25396 Eigenvalues --- 0.25456 0.25485 0.25957 0.27120 0.27345 Eigenvalues --- 0.27977 0.32130 0.36333 0.36526 0.38201 Eigenvalues --- 0.43747 0.71701 Angle between quadratic step and forces= 78.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020370 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90473 0.00002 0.00000 0.00007 0.00007 2.90481 R2 2.83617 0.00000 0.00000 0.00001 0.00001 2.83618 R3 2.09361 0.00000 0.00000 -0.00003 -0.00003 2.09358 R4 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 R5 2.90005 -0.00002 0.00000 -0.00005 -0.00005 2.90000 R6 2.08772 -0.00002 0.00000 -0.00007 -0.00007 2.08765 R7 2.09200 0.00001 0.00000 0.00002 0.00002 2.09202 R8 2.90478 0.00001 0.00000 0.00002 0.00002 2.90481 R9 2.09205 -0.00001 0.00000 -0.00003 -0.00003 2.09202 R10 2.08763 0.00001 0.00000 0.00002 0.00002 2.08765 R11 2.83614 0.00001 0.00000 0.00003 0.00003 2.83618 R12 2.09353 0.00001 0.00000 0.00005 0.00005 2.09358 R13 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R14 2.52647 0.00001 0.00000 0.00002 0.00002 2.52649 R15 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R16 2.05702 -0.00001 0.00000 -0.00004 -0.00004 2.05698 A1 1.96381 0.00000 0.00000 -0.00008 -0.00008 1.96373 A2 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A3 1.91688 0.00000 0.00000 -0.00004 -0.00004 1.91684 A4 1.92051 0.00000 0.00000 0.00002 0.00002 1.92053 A5 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A6 1.84896 0.00000 0.00000 0.00005 0.00005 1.84901 A7 1.93530 0.00000 0.00000 -0.00008 -0.00008 1.93521 A8 1.92144 0.00000 0.00000 0.00003 0.00003 1.92148 A9 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A10 1.92464 -0.00001 0.00000 0.00001 0.00001 1.92465 A11 1.91303 0.00000 0.00000 -0.00002 -0.00002 1.91302 A12 1.85593 0.00000 0.00000 0.00007 0.00007 1.85599 A13 1.93529 0.00000 0.00000 -0.00008 -0.00008 1.93521 A14 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A15 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A16 1.91180 0.00000 0.00000 0.00004 0.00004 1.91183 A17 1.92136 0.00001 0.00000 0.00011 0.00011 1.92148 A18 1.85601 0.00000 0.00000 -0.00002 -0.00002 1.85599 A19 1.96373 0.00000 0.00000 0.00000 0.00000 1.96373 A20 1.91456 0.00000 0.00000 0.00004 0.00004 1.91460 A21 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A22 1.92058 0.00000 0.00000 -0.00005 -0.00005 1.92053 A23 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89553 A24 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 A25 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A26 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A27 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A28 2.15390 -0.00001 0.00000 -0.00005 -0.00005 2.15385 A29 2.00580 0.00000 0.00000 0.00003 0.00003 2.00583 A30 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 D1 0.77125 0.00000 0.00000 0.00043 0.00043 0.77168 D2 2.90591 0.00000 0.00000 0.00040 0.00040 2.90632 D3 -1.34237 0.00000 0.00000 0.00050 0.00050 -1.34187 D4 2.91531 0.00000 0.00000 0.00042 0.00042 2.91573 D5 -1.23322 0.00000 0.00000 0.00040 0.00040 -1.23282 D6 0.80168 0.00000 0.00000 0.00050 0.00050 0.80218 D7 -1.34246 0.00000 0.00000 0.00049 0.00049 -1.34198 D8 0.79220 0.00000 0.00000 0.00046 0.00046 0.79266 D9 2.82710 0.00000 0.00000 0.00056 0.00056 2.82766 D10 -0.27759 0.00000 0.00000 -0.00034 -0.00034 -0.27793 D11 2.87993 0.00000 0.00000 -0.00023 -0.00023 2.87970 D12 -2.41830 0.00000 0.00000 -0.00034 -0.00034 -2.41865 D13 0.73921 0.00000 0.00000 -0.00023 -0.00023 0.73898 D14 1.84830 0.00000 0.00000 -0.00043 -0.00043 1.84788 D15 -1.27737 0.00000 0.00000 -0.00032 -0.00032 -1.27768 D16 -1.03500 0.00000 0.00000 -0.00026 -0.00026 -1.03526 D17 1.07788 0.00000 0.00000 -0.00030 -0.00030 1.07759 D18 3.11548 0.00000 0.00000 -0.00035 -0.00035 3.11513 D19 3.11539 0.00000 0.00000 -0.00026 -0.00026 3.11513 D20 -1.05492 0.00000 0.00000 -0.00029 -0.00029 -1.05520 D21 0.98268 0.00000 0.00000 -0.00034 -0.00034 0.98234 D22 1.07792 0.00000 0.00000 -0.00033 -0.00033 1.07759 D23 -3.09239 0.00000 0.00000 -0.00036 -0.00036 -3.09275 D24 -1.05479 0.00000 0.00000 -0.00041 -0.00041 -1.05520 D25 0.77167 0.00000 0.00000 0.00001 0.00001 0.77168 D26 2.91576 0.00000 0.00000 -0.00003 -0.00003 2.91573 D27 -1.34201 0.00000 0.00000 0.00003 0.00003 -1.34198 D28 -1.34196 0.00000 0.00000 0.00009 0.00009 -1.34187 D29 0.80213 0.00000 0.00000 0.00005 0.00005 0.80218 D30 2.82755 0.00001 0.00000 0.00011 0.00011 2.82766 D31 2.90629 0.00000 0.00000 0.00002 0.00002 2.90631 D32 -1.23280 0.00000 0.00000 -0.00002 -0.00002 -1.23282 D33 0.79261 0.00000 0.00000 0.00004 0.00004 0.79266 D34 -0.27801 0.00000 0.00000 0.00008 0.00008 -0.27793 D35 2.87955 0.00000 0.00000 0.00015 0.00015 2.87970 D36 -2.41872 0.00000 0.00000 0.00007 0.00007 -2.41865 D37 0.73884 0.00000 0.00000 0.00014 0.00014 0.73898 D38 1.84779 0.00000 0.00000 0.00009 0.00009 1.84788 D39 -1.27784 0.00000 0.00000 0.00016 0.00016 -1.27768 D40 0.02561 0.00000 0.00000 0.00010 0.00010 0.02570 D41 -3.13295 0.00000 0.00000 -0.00002 -0.00002 -3.13297 D42 -3.13299 0.00000 0.00000 0.00002 0.00002 -3.13297 D43 -0.00836 0.00000 0.00000 -0.00010 -0.00010 -0.00846 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.005151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,15) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5371 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1079 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.518 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6967 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.829 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0372 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.6049 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.9374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8843 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0904 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5401 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2738 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6087 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.3368 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8839 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6103 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2748 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.5379 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.0861 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.3416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5136 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.6963 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.8259 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.0413 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6073 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.9391 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4054 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.9265 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.6616 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4093 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.9238 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6605 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.1894 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.4965 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -76.9123 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 167.0347 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.6582 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 45.933 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -76.9175 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 45.3896 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 161.9808 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -15.9045 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 165.0079 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -138.5585 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 42.3538 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 105.8999 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -73.1877 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.3011 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 61.7581 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 178.5038 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 178.4986 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -60.4422 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 56.3035 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 61.7601 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -177.1807 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -60.435 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 44.2133 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 167.0606 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -76.8915 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -76.8886 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 45.9587 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 162.0066 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 166.5183 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -70.6344 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 45.4135 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -15.9287 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 164.9858 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -138.5822 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 42.3323 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 105.8706 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -73.2149 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.4672 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.5048 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.5071 -DE/DX = 0.0 ! ! 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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 Mon Dec 11 12:34:18 2017.