Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6812. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_ 6pi_rxt_fw.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 -1.7474 1.19377 0. C -2.90042 0.41459 -0.65624 C -4.20627 0.62214 0.04655 C -4.20658 3.31262 0.04629 C -2.9004 3.51978 -0.65601 C -1.74804 2.74054 0.00134 H -5.54896 0.18641 -1.56068 H -1.66138 0.85617 1.05389 H -2.64114 -0.66513 -0.6692 C -5.4022 0.58358 -0.55759 C -5.40233 3.35067 -0.55823 H -2.64093 4.59945 -0.66916 H -1.66445 3.07651 1.05595 C -6.56802 2.64054 0.00439 C -6.56792 1.29387 0.00476 H -5.54889 3.74717 -1.56161 H -7.40239 3.23745 0.35897 H -7.40221 0.69704 0.35967 H -4.12176 3.01219 1.09389 H -4.12103 0.92323 1.0939 H -2.98969 0.71444 -1.7209 H -0.80809 0.86142 -0.48985 H -0.80795 3.07443 -0.486 H -2.98911 3.21959 -1.72061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5386 estimate D2E/DX2 ! ! R2 R(1,6) 1.5468 estimate D2E/DX2 ! ! R3 R(1,8) 1.11 estimate D2E/DX2 ! ! R4 R(1,22) 1.1103 estimate D2E/DX2 ! ! R5 R(2,3) 1.4974 estimate D2E/DX2 ! ! R6 R(2,9) 1.1105 estimate D2E/DX2 ! ! R7 R(2,21) 1.1097 estimate D2E/DX2 ! ! R8 R(3,10) 1.3404 estimate D2E/DX2 ! ! R9 R(3,20) 1.0931 estimate D2E/DX2 ! ! R10 R(4,5) 1.4974 estimate D2E/DX2 ! ! R11 R(4,11) 1.3404 estimate D2E/DX2 ! ! R12 R(4,19) 1.0931 estimate D2E/DX2 ! ! R13 R(5,6) 1.5386 estimate D2E/DX2 ! ! R14 R(5,12) 1.1105 estimate D2E/DX2 ! ! R15 R(5,24) 1.1097 estimate D2E/DX2 ! ! R16 R(6,13) 1.11 estimate D2E/DX2 ! ! R17 R(6,23) 1.1103 estimate D2E/DX2 ! ! R18 R(7,10) 1.0888 estimate D2E/DX2 ! ! R19 R(10,15) 1.4764 estimate D2E/DX2 ! ! R20 R(11,14) 1.4764 estimate D2E/DX2 ! ! R21 R(11,16) 1.0888 estimate D2E/DX2 ! ! R22 R(14,15) 1.3467 estimate D2E/DX2 ! ! R23 R(14,17) 1.0855 estimate D2E/DX2 ! ! R24 R(15,18) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4305 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.0 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.1115 estimate D2E/DX2 ! ! A4 A(6,1,8) 107.6595 estimate D2E/DX2 ! ! A5 A(6,1,22) 107.4618 estimate D2E/DX2 ! ! A6 A(8,1,22) 105.2059 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5295 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.8084 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.4302 estimate D2E/DX2 ! ! A10 A(3,2,9) 110.1125 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.0404 estimate D2E/DX2 ! ! A12 A(9,2,21) 105.6829 estimate D2E/DX2 ! ! A13 A(2,3,10) 124.2328 estimate D2E/DX2 ! ! A14 A(2,3,20) 114.8261 estimate D2E/DX2 ! ! A15 A(10,3,20) 120.6199 estimate D2E/DX2 ! ! A16 A(5,4,11) 124.243 estimate D2E/DX2 ! ! A17 A(5,4,19) 114.8227 estimate D2E/DX2 ! ! A18 A(11,4,19) 120.6128 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.5122 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.1129 estimate D2E/DX2 ! ! A21 A(4,5,24) 110.0471 estimate D2E/DX2 ! ! A22 A(6,5,12) 108.8122 estimate D2E/DX2 ! ! A23 A(6,5,24) 109.4362 estimate D2E/DX2 ! ! A24 A(12,5,24) 105.6845 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.4245 estimate D2E/DX2 ! ! A26 A(1,6,13) 107.6659 estimate D2E/DX2 ! ! A27 A(1,6,23) 107.4572 estimate D2E/DX2 ! ! A28 A(5,6,13) 108.0008 estimate D2E/DX2 ! ! A29 A(5,6,23) 107.1173 estimate D2E/DX2 ! ! A30 A(13,6,23) 105.2037 estimate D2E/DX2 ! ! A31 A(3,10,7) 123.0918 estimate D2E/DX2 ! ! A32 A(3,10,15) 121.2627 estimate D2E/DX2 ! ! A33 A(7,10,15) 114.8338 estimate D2E/DX2 ! ! A34 A(4,11,14) 121.2542 estimate D2E/DX2 ! ! A35 A(4,11,16) 123.0957 estimate D2E/DX2 ! ! A36 A(14,11,16) 114.8385 estimate D2E/DX2 ! ! A37 A(11,14,15) 118.7536 estimate D2E/DX2 ! ! A38 A(11,14,17) 117.8337 estimate D2E/DX2 ! ! A39 A(15,14,17) 123.3592 estimate D2E/DX2 ! ! A40 A(10,15,14) 118.755 estimate D2E/DX2 ! ! A41 A(10,15,18) 117.8327 estimate D2E/DX2 ! ! A42 A(14,15,18) 123.3585 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -65.2498 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 172.4362 estimate D2E/DX2 ! ! D3 D(6,1,2,21) 57.4153 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 58.8609 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -63.4531 estimate D2E/DX2 ! ! D6 D(8,1,2,21) -178.4741 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 171.7277 estimate D2E/DX2 ! ! D8 D(22,1,2,9) 49.4137 estimate D2E/DX2 ! ! D9 D(22,1,2,21) -65.6073 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -0.1197 estimate D2E/DX2 ! ! D11 D(2,1,6,13) 124.1545 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -122.9734 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -124.3916 estimate D2E/DX2 ! ! D14 D(8,1,6,13) -0.1173 estimate D2E/DX2 ! ! D15 D(8,1,6,23) 112.7548 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 122.7346 estimate D2E/DX2 ! ! D17 D(22,1,6,13) -112.9912 estimate D2E/DX2 ! ! D18 D(22,1,6,23) -0.119 estimate D2E/DX2 ! ! D19 D(1,2,3,10) 149.7802 estimate D2E/DX2 ! ! D20 D(1,2,3,20) -23.7242 estimate D2E/DX2 ! ! D21 D(9,2,3,10) -88.6448 estimate D2E/DX2 ! ! D22 D(9,2,3,20) 97.8508 estimate D2E/DX2 ! ! D23 D(21,2,3,10) 27.4589 estimate D2E/DX2 ! ! D24 D(21,2,3,20) -146.0455 estimate D2E/DX2 ! ! D25 D(2,3,10,7) 13.8385 estimate D2E/DX2 ! ! D26 D(2,3,10,15) -155.307 estimate D2E/DX2 ! ! D27 D(20,3,10,7) -173.0137 estimate D2E/DX2 ! ! D28 D(20,3,10,15) 17.8408 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -149.7604 estimate D2E/DX2 ! ! D30 D(11,4,5,12) 88.6713 estimate D2E/DX2 ! ! D31 D(11,4,5,24) -27.4386 estimate D2E/DX2 ! ! D32 D(19,4,5,6) 23.7408 estimate D2E/DX2 ! ! D33 D(19,4,5,12) -97.8275 estimate D2E/DX2 ! ! D34 D(19,4,5,24) 146.0627 estimate D2E/DX2 ! ! D35 D(5,4,11,14) 155.3046 estimate D2E/DX2 ! ! D36 D(5,4,11,16) -13.8413 estimate D2E/DX2 ! ! D37 D(19,4,11,14) -17.8403 estimate D2E/DX2 ! ! D38 D(19,4,11,16) 173.0138 estimate D2E/DX2 ! ! D39 D(4,5,6,1) 65.4104 estimate D2E/DX2 ! ! D40 D(4,5,6,13) -58.7052 estimate D2E/DX2 ! ! D41 D(4,5,6,23) -171.5726 estimate D2E/DX2 ! ! D42 D(12,5,6,1) -172.2838 estimate D2E/DX2 ! ! D43 D(12,5,6,13) 63.6005 estimate D2E/DX2 ! ! D44 D(12,5,6,23) -49.2669 estimate D2E/DX2 ! ! D45 D(24,5,6,1) -57.2556 estimate D2E/DX2 ! ! D46 D(24,5,6,13) 178.6287 estimate D2E/DX2 ! ! D47 D(24,5,6,23) 65.7613 estimate D2E/DX2 ! ! D48 D(3,10,15,14) 68.2053 estimate D2E/DX2 ! ! D49 D(3,10,15,18) -114.3704 estimate D2E/DX2 ! ! D50 D(7,10,15,14) -101.7831 estimate D2E/DX2 ! ! D51 D(7,10,15,18) 75.6411 estimate D2E/DX2 ! ! D52 D(4,11,14,15) -68.2137 estimate D2E/DX2 ! ! D53 D(4,11,14,17) 114.356 estimate D2E/DX2 ! ! D54 D(16,11,14,15) 101.7752 estimate D2E/DX2 ! ! D55 D(16,11,14,17) -75.655 estimate D2E/DX2 ! ! D56 D(11,14,15,10) -0.0065 estimate D2E/DX2 ! ! D57 D(11,14,15,18) -177.2794 estimate D2E/DX2 ! ! D58 D(17,14,15,10) 177.2726 estimate D2E/DX2 ! ! D59 D(17,14,15,18) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 135 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747405 1.193772 0.000000 2 6 0 -2.900419 0.414587 -0.656235 3 6 0 -4.206268 0.622142 0.046545 4 6 0 -4.206580 3.312622 0.046291 5 6 0 -2.900396 3.519781 -0.656007 6 6 0 -1.748039 2.740545 0.001335 7 1 0 -5.548962 0.186407 -1.560681 8 1 0 -1.661381 0.856173 1.053894 9 1 0 -2.641137 -0.665131 -0.669199 10 6 0 -5.402203 0.583577 -0.557585 11 6 0 -5.402328 3.350670 -0.558227 12 1 0 -2.640929 4.599446 -0.669156 13 1 0 -1.664453 3.076512 1.055947 14 6 0 -6.568020 2.640540 0.004388 15 6 0 -6.567917 1.293868 0.004760 16 1 0 -5.548895 3.747167 -1.561608 17 1 0 -7.402395 3.237450 0.358965 18 1 0 -7.402208 0.697036 0.359674 19 1 0 -4.121760 3.012188 1.093885 20 1 0 -4.121028 0.923228 1.093900 21 1 0 -2.989689 0.714443 -1.720899 22 1 0 -0.808086 0.861417 -0.489851 23 1 0 -0.807952 3.074430 -0.486002 24 1 0 -2.989115 3.219587 -1.720606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538576 0.000000 3 C 2.524863 1.497405 0.000000 4 C 3.246415 3.255489 2.690480 0.000000 5 C 2.677695 3.105194 3.255026 1.497416 0.000000 6 C 1.546774 2.677771 3.245391 2.524622 1.538582 7 H 4.231116 2.808001 2.139128 3.762654 4.352553 8 H 1.109985 2.157488 2.746993 3.677967 3.399077 9 H 2.168434 1.110489 2.149185 4.334173 4.192956 10 C 3.747104 2.509425 1.340418 3.040044 3.858759 11 C 4.280454 3.858722 3.039930 1.340411 2.509546 12 H 3.583960 4.192916 4.333758 2.149196 1.110483 13 H 2.160235 3.397797 3.674731 2.745462 2.157505 14 C 5.033039 4.340805 3.107021 2.455575 3.828923 15 C 4.821553 3.828915 2.455677 3.106929 4.340739 16 H 4.838365 4.352036 3.762258 2.139154 2.808267 17 H 6.023652 5.409896 4.141578 3.211954 4.623621 18 H 5.687962 4.623630 3.212116 4.141441 5.409788 19 H 3.184460 3.361863 2.610820 1.093119 2.193514 20 H 2.627527 2.193530 1.093102 2.610365 3.360685 21 H 2.175895 1.109681 2.147660 3.369617 3.001981 22 H 1.110286 2.145973 3.448567 4.224407 3.387074 23 H 2.157694 3.388534 4.224438 3.448296 2.146057 24 H 2.933642 3.001463 3.369125 2.147743 1.109666 6 7 8 9 10 6 C 0.000000 7 H 4.838443 0.000000 8 H 2.160150 4.732639 0.000000 9 H 3.584113 3.158370 2.498667 0.000000 10 C 4.279932 1.088799 4.082269 3.032361 0.000000 11 C 3.746891 3.322495 4.776624 4.874746 2.767093 12 H 2.168484 5.359700 4.235624 5.264577 4.874863 13 H 1.109985 5.503532 2.220342 4.234375 4.773781 14 C 4.821019 3.083940 5.325461 5.177025 2.430234 15 C 5.032307 2.171484 5.036502 4.439763 1.476358 16 H 4.231145 3.560760 5.505585 5.359088 3.322331 17 H 5.687403 4.053285 6.254011 6.241541 3.447299 18 H 6.022787 2.717172 5.784839 5.057853 2.203238 19 H 2.627167 4.131424 3.271615 4.338592 3.203910 20 H 3.182360 3.103015 2.460886 2.796691 2.117587 21 H 2.934770 2.618085 3.079605 1.769403 2.681539 22 H 2.157753 4.906956 1.763884 2.392194 4.603009 23 H 1.110288 5.654448 2.832011 4.168746 5.226530 24 H 2.175967 3.972225 3.878976 4.039502 3.758212 11 12 13 14 15 11 C 0.000000 12 H 3.032667 0.000000 13 H 4.080739 2.499763 0.000000 14 C 1.476367 4.439934 5.033966 0.000000 15 C 2.430224 5.177088 5.322290 1.346672 0.000000 16 H 1.088791 3.158974 4.731835 2.171539 3.083925 17 H 2.203254 5.058026 5.782358 1.085453 2.144604 18 H 3.447294 6.241560 6.250483 2.144599 1.085456 19 H 2.117522 2.796527 2.458441 2.703574 3.181588 20 H 3.203705 4.337469 3.266930 3.181818 2.703861 21 H 3.757968 4.039931 3.878981 4.414852 4.014642 22 H 5.225717 4.167052 2.833638 6.048668 5.797181 23 H 4.603240 2.391448 1.763861 5.797165 6.048838 24 H 2.681773 1.769404 3.079683 4.014905 4.415100 16 17 18 19 20 16 H 0.000000 17 H 2.717329 0.000000 18 H 4.053319 2.540414 0.000000 19 H 3.102991 3.369483 4.081707 0.000000 20 H 4.131000 4.082049 3.369925 2.088960 0.000000 21 H 3.971439 5.492119 4.878464 3.805815 3.040824 22 H 5.652565 7.060519 6.650651 4.256110 3.672557 23 H 4.907753 6.650355 7.060551 3.671681 4.254437 24 H 2.618415 4.878727 5.492378 3.040931 3.804725 21 22 23 24 21 H 0.000000 22 H 2.509277 0.000000 23 H 3.443034 2.213016 0.000000 24 H 2.505144 3.439856 2.510536 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307895 0.773244 -0.260342 2 6 0 1.160558 1.552550 0.405627 3 6 0 -0.151232 1.345057 -0.286018 4 6 0 -0.151743 -1.345423 -0.285619 5 6 0 1.160347 -1.552644 0.405564 6 6 0 2.307134 -0.773529 -0.261589 7 1 0 -1.480186 1.780977 1.332538 8 1 0 2.384984 1.110781 -1.314947 9 1 0 1.420022 2.632249 0.416330 10 6 0 -1.341987 1.383743 0.328252 11 6 0 -1.342313 -1.383350 0.329042 12 1 0 1.419835 -2.632328 0.416564 13 1 0 2.381729 -1.109558 -1.316856 14 6 0 -2.512692 -0.673161 -0.223684 15 6 0 -2.512491 0.673511 -0.224128 16 1 0 -1.480377 -1.779783 1.333653 17 1 0 -3.350095 -1.270027 -0.571125 18 1 0 -3.349724 1.270387 -0.571970 19 1 0 -0.075807 -1.045051 -1.333912 20 1 0 -0.074919 1.043909 -1.334044 21 1 0 1.080317 1.252756 1.471028 22 1 0 3.251368 1.105554 0.221491 23 1 0 3.251304 -1.107459 0.217758 24 1 0 1.080701 -1.252388 1.470862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1611600 1.1260976 0.8051169 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.361289138177 1.461219071382 -0.491974774159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.193136769069 2.933894301373 0.766524727168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.285787365111 2.541788553852 -0.540495836572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.286753487348 -2.542481721259 -0.539741587788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.192737270584 -2.934071949250 0.766404285451 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.359850828975 -1.461758317838 -0.494332483186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.797145346028 3.365558369951 2.518132009196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.506966883087 2.099072275306 -2.484889243382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.683452000376 4.974229994927 0.786750025827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.535987343715 2.614895777746 0.620306490044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.536604707114 -2.614152073225 0.621798590270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.683099566952 -4.974378732584 0.787192311987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.500814765705 -2.096760105006 -2.488497160676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 38 - 41 -4.748299130775 -1.272090589842 -0.422700893485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 42 - 45 -4.747919953731 1.272750618843 -0.423540276173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -2.797507599777 -3.363302744569 2.520239008993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -6.330761513944 -2.400003323400 -1.079269998150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -6.330060136596 2.400683283847 -1.080867015028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.143254967904 -1.974859394507 -2.520728156161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.141576449326 1.972702785788 -2.520977321591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 51 - 51 2.041503504637 2.367366557426 2.779839166431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 52 - 52 6.144194903427 2.089193749733 0.418556947216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.144073221177 -2.092795130837 0.411502981598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 2.042229054155 -2.366669616772 2.779526994321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4820612374 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. 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) = 0.621120276791E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07343 -1.02942 -0.99942 -0.92681 -0.91304 Alpha occ. eigenvalues -- -0.81051 -0.77137 -0.73098 -0.68701 -0.64663 Alpha occ. eigenvalues -- -0.59565 -0.58424 -0.57600 -0.54927 -0.53311 Alpha occ. eigenvalues -- -0.50093 -0.50036 -0.48243 -0.47654 -0.44549 Alpha occ. eigenvalues -- -0.43855 -0.43535 -0.41906 -0.40358 -0.37133 Alpha occ. eigenvalues -- -0.34471 -0.33305 Alpha virt. eigenvalues -- 0.03715 0.04433 0.06669 0.14500 0.15384 Alpha virt. eigenvalues -- 0.15556 0.15818 0.16940 0.18454 0.19398 Alpha virt. eigenvalues -- 0.20031 0.20886 0.21322 0.21527 0.21994 Alpha virt. eigenvalues -- 0.22193 0.22420 0.22460 0.22819 0.23058 Alpha virt. eigenvalues -- 0.23325 0.23538 0.23893 0.24006 0.24344 Alpha virt. eigenvalues -- 0.24562 0.25219 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07343 -1.02942 -0.99942 -0.92681 -0.91304 1 1 C 1S 0.27605 -0.33066 0.15186 0.29382 0.22612 2 1PX -0.05006 0.01801 -0.05598 0.07751 -0.03852 3 1PY -0.02430 0.03949 0.09662 -0.08095 0.13627 4 1PZ 0.01703 -0.01451 0.02303 -0.01987 0.02864 5 2 C 1S 0.28821 -0.20638 0.35479 -0.10475 0.28426 6 1PX -0.01998 -0.07232 -0.05427 0.15487 0.10166 7 1PY -0.04668 0.03912 0.00451 -0.03565 0.00373 8 1PZ -0.03924 0.02846 -0.03630 -0.00540 -0.02041 9 3 C 1S 0.31508 0.04388 0.37154 -0.30093 -0.11955 10 1PX -0.00842 -0.14649 0.00255 0.01846 0.21267 11 1PY -0.02548 -0.01792 0.03348 -0.01433 0.00394 12 1PZ 0.04618 0.00606 0.07442 -0.05196 -0.01928 13 4 C 1S 0.31510 0.04394 -0.37153 -0.30083 0.11975 14 1PX -0.00840 -0.14651 -0.00260 0.01829 -0.21274 15 1PY 0.02552 0.01796 0.03340 0.01429 0.00398 16 1PZ 0.04615 0.00610 -0.07437 -0.05196 0.01944 17 5 C 1S 0.28824 -0.20636 -0.35475 -0.10496 -0.28415 18 1PX -0.01999 -0.07230 0.05428 0.15476 -0.10171 19 1PY 0.04668 -0.03911 0.00450 0.03564 0.00371 20 1PZ -0.03927 0.02851 0.03633 -0.00545 0.02053 21 6 C 1S 0.27609 -0.33064 -0.15190 0.29357 -0.22632 22 1PX -0.05003 0.01794 0.05600 0.07760 0.03851 23 1PY 0.02429 -0.03950 0.09660 0.08106 0.13619 24 1PZ 0.01712 -0.01461 -0.02302 -0.01982 -0.02854 25 7 H 1S 0.09629 0.08515 0.11150 -0.04970 -0.14273 26 8 H 1S 0.11717 -0.13837 0.07216 0.13115 0.10658 27 9 H 1S 0.10888 -0.08345 0.15655 -0.04475 0.14178 28 10 C 1S 0.27278 0.24835 0.28395 -0.12239 -0.35866 29 1PX 0.04843 -0.06673 0.09911 -0.19252 0.01442 30 1PY -0.05186 -0.07297 0.01204 -0.05462 0.00335 31 1PZ -0.04872 -0.04611 -0.03874 0.00946 0.04475 32 11 C 1S 0.27279 0.24840 -0.28387 -0.12215 0.35879 33 1PX 0.04843 -0.06670 -0.09909 -0.19248 -0.01426 34 1PY 0.05181 0.07296 0.01210 0.05468 0.00327 35 1PZ -0.04878 -0.04616 0.03878 0.00943 -0.04476 36 12 H 1S 0.10889 -0.08345 -0.15652 -0.04486 -0.14173 37 13 H 1S 0.11723 -0.13835 -0.07219 0.13095 -0.10664 38 14 C 1S 0.23450 0.38820 -0.08179 0.33439 0.18648 39 1PX 0.07038 0.05636 -0.04785 -0.07564 0.06728 40 1PY 0.04707 0.09288 0.06459 0.13105 -0.14011 41 1PZ 0.01970 0.02469 -0.01408 -0.01073 0.02746 42 15 C 1S 0.23449 0.38818 0.08184 0.33429 -0.18676 43 1PX 0.07036 0.05632 0.04787 -0.07572 -0.06724 44 1PY -0.04708 -0.09290 0.06458 -0.13111 -0.13999 45 1PZ 0.01973 0.02475 0.01406 -0.01066 -0.02737 46 16 H 1S 0.09628 0.08516 -0.11145 -0.04961 0.14279 47 17 H 1S 0.07053 0.13159 -0.03526 0.14798 0.09355 48 18 H 1S 0.07053 0.13158 0.03527 0.14793 -0.09368 49 19 H 1S 0.13896 0.01329 -0.12621 -0.10886 0.03432 50 20 H 1S 0.13895 0.01326 0.12616 -0.10890 -0.03428 51 21 H 1S 0.12576 -0.08309 0.14182 -0.05163 0.10716 52 22 H 1S 0.10839 -0.14219 0.06517 0.15099 0.11217 53 23 H 1S 0.10839 -0.14218 -0.06521 0.15091 -0.11229 54 24 H 1S 0.12577 -0.08309 -0.14177 -0.05169 -0.10707 6 7 8 9 10 O O O O O Eigenvalues -- -0.81051 -0.77137 -0.73098 -0.68701 -0.64663 1 1 C 1S -0.19902 -0.25022 -0.00390 0.25903 -0.09515 2 1PX -0.14538 -0.04491 -0.04417 0.08515 -0.07878 3 1PY 0.14173 -0.13486 -0.03178 0.11828 -0.04417 4 1PZ 0.10478 -0.00407 -0.10915 -0.09767 -0.01205 5 2 C 1S 0.33384 0.00655 -0.10148 -0.23675 0.05200 6 1PX -0.01370 -0.21053 -0.08596 0.06525 -0.07421 7 1PY 0.06169 0.01678 -0.04915 -0.09873 0.00738 8 1PZ 0.06511 -0.00568 -0.16774 -0.20582 -0.09810 9 3 C 1S -0.06634 0.26442 0.24181 0.17623 0.13757 10 1PX 0.20729 0.04082 0.08578 -0.10463 0.15881 11 1PY 0.03421 0.02001 -0.07436 -0.04548 -0.02598 12 1PZ 0.03415 0.01491 -0.22058 -0.15730 -0.20718 13 4 C 1S -0.06621 -0.26422 0.24231 -0.17577 -0.13764 14 1PX 0.20735 -0.04057 0.08559 0.10462 -0.15859 15 1PY -0.03426 0.02009 0.07424 -0.04524 -0.02580 16 1PZ 0.03410 -0.01515 -0.22077 0.15698 0.20738 17 5 C 1S 0.33390 -0.00655 -0.10193 0.23657 -0.05191 18 1PX -0.01378 0.21039 -0.08631 -0.06522 0.07417 19 1PY -0.06170 0.01682 0.04922 -0.09847 0.00751 20 1PZ 0.06513 0.00533 -0.16794 0.20588 0.09800 21 6 C 1S -0.19916 0.25018 -0.00389 -0.25903 0.09516 22 1PX -0.14543 0.04468 -0.04419 -0.08479 0.07856 23 1PY -0.14166 -0.13482 0.03199 0.11853 -0.04403 24 1PZ 0.10476 0.00370 -0.10930 0.09822 0.01173 25 7 H 1S -0.08660 -0.07713 -0.23597 -0.08172 -0.23983 26 8 H 1S -0.12876 -0.13368 0.05888 0.20366 -0.04496 27 9 H 1S 0.18165 -0.01788 -0.08808 -0.15966 0.01725 28 10 C 1S -0.22003 -0.11140 -0.24945 -0.00194 -0.21416 29 1PX -0.05812 0.25857 0.09462 0.11563 -0.11451 30 1PY -0.01045 0.03055 -0.05312 -0.01763 -0.08590 31 1PZ 0.02143 -0.02392 -0.18548 -0.11977 -0.22049 32 11 C 1S -0.22007 0.11097 -0.24955 0.00160 0.21420 33 1PX -0.05803 -0.25852 0.09508 -0.11531 0.11446 34 1PY 0.01047 0.03071 0.05294 -0.01737 -0.08580 35 1PZ 0.02141 0.02380 -0.18569 0.11939 0.22073 36 12 H 1S 0.18169 0.01784 -0.08840 0.15946 -0.01728 37 13 H 1S -0.12879 0.13368 0.05910 -0.20383 0.04494 38 14 C 1S 0.17600 0.28391 0.06207 0.09095 -0.24122 39 1PX -0.14624 -0.00105 -0.09558 -0.03803 0.09873 40 1PY 0.12423 -0.20296 0.11524 -0.06576 0.16081 41 1PZ -0.04932 0.02175 -0.12952 0.01295 0.07110 42 15 C 1S 0.17608 -0.28371 0.06256 -0.09089 0.24124 43 1PX -0.14627 0.00078 -0.09567 0.03793 -0.09872 44 1PY -0.12416 -0.20319 -0.11495 -0.06600 0.16078 45 1PZ -0.04923 -0.02177 -0.12941 -0.01315 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-0.04275 -0.23428 2 1PX 0.34423 0.05603 -0.11161 0.18000 0.31778 3 1PY -0.13385 0.59862 0.04752 -0.22272 0.01923 4 1PZ -0.18340 -0.01614 0.11311 -0.07140 -0.21154 5 2 C 1S 0.11021 -0.04858 -0.17619 -0.04618 0.18982 6 1PX 0.40834 0.07904 0.11907 0.41253 0.14907 7 1PY -0.17993 0.10963 0.12686 -0.07362 -0.18750 8 1PZ -0.13409 0.07522 0.24798 0.06259 -0.28152 9 3 C 1S 0.06349 0.06515 0.10380 0.13086 -0.05708 10 1PX 0.15483 0.10088 0.20612 0.27644 -0.05005 11 1PY 0.03637 -0.01809 -0.01872 0.04214 0.02167 12 1PZ 0.02187 0.07430 0.17477 0.13135 -0.11569 13 4 C 1S 0.06350 -0.06359 0.10510 -0.13058 0.05708 14 1PX 0.15485 -0.09805 0.20844 -0.27583 0.05005 15 1PY -0.03643 -0.01790 0.01896 0.04216 0.02171 16 1PZ 0.02183 -0.07172 0.17615 -0.13078 0.11570 17 5 C 1S 0.11019 0.04604 -0.17707 0.04570 -0.18974 18 1PX 0.40833 -0.07771 0.12150 -0.41209 -0.14899 19 1PY 0.17995 0.10768 -0.12816 -0.07395 -0.18737 20 1PZ -0.13440 -0.07147 0.24927 -0.06165 0.28169 21 6 C 1S -0.12752 0.21167 0.05554 0.04294 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0.11081 -0.05935 0.02576 42 15 C 1S 0.04198 0.03104 0.14877 0.09315 -0.07093 43 1PX 0.07959 0.05126 0.25814 0.14445 -0.10672 44 1PY 0.03273 0.06448 0.11152 0.17050 -0.14700 45 1PZ 0.03710 0.01663 0.11036 0.05963 -0.02581 46 16 H 1S -0.00734 0.01809 -0.05349 0.04893 -0.04521 47 17 H 1S 0.03585 0.02633 0.07975 0.05866 -0.06690 48 18 H 1S 0.03586 -0.02538 0.08031 -0.05837 0.06676 49 19 H 1S -0.03580 -0.01982 0.08661 -0.01820 0.09042 50 20 H 1S -0.03579 0.02104 0.08622 0.01845 -0.09039 51 21 H 1S 0.04796 0.01878 -0.09722 -0.02851 0.13382 52 22 H 1S -0.12331 -0.08928 -0.02999 -0.04613 0.00781 53 23 H 1S -0.12350 0.08898 -0.03124 0.04578 -0.00832 54 24 H 1S 0.04794 -0.02044 -0.09705 0.02825 -0.13393 36 37 38 39 40 V V V V V Eigenvalues -- 0.18454 0.19398 0.20031 0.20886 0.21322 1 1 C 1S -0.02600 -0.03944 -0.02227 0.08192 0.09100 2 1PX -0.07113 -0.00902 0.22194 0.02710 -0.13201 3 1PY -0.01077 0.02225 -0.00876 0.03064 -0.11230 4 1PZ -0.15065 -0.08953 0.32656 0.10781 -0.05880 5 2 C 1S 0.06591 0.07250 0.08452 -0.01490 -0.02337 6 1PX -0.18942 -0.16535 -0.14403 0.02331 0.07433 7 1PY -0.06386 -0.05759 -0.13696 0.34744 0.36748 8 1PZ -0.19018 -0.19254 -0.06018 -0.15567 -0.11870 9 3 C 1S -0.18682 -0.17542 -0.09480 0.00887 -0.02569 10 1PX -0.17004 -0.16770 -0.13345 0.11934 0.17109 11 1PY -0.06351 -0.04248 -0.01767 -0.09771 -0.06804 12 1PZ -0.16129 -0.15224 -0.07594 -0.14467 -0.07915 13 4 C 1S -0.18690 0.17523 -0.09501 0.00873 0.02481 14 1PX -0.17024 0.16754 -0.13322 0.11921 -0.17231 15 1PY 0.06341 -0.04231 0.01773 0.09761 -0.06815 16 1PZ -0.16132 0.15209 -0.07601 -0.14508 0.08073 17 5 C 1S 0.06582 -0.07242 0.08462 -0.01477 0.02421 18 1PX -0.18985 0.16525 -0.14373 0.02303 -0.07446 19 1PY 0.06392 -0.05758 0.13645 -0.34727 0.36703 20 1PZ -0.18987 0.19220 -0.06080 -0.15563 0.11787 21 6 C 1S -0.02564 0.03936 -0.02236 0.08199 -0.09081 22 1PX -0.07177 0.00920 0.22265 0.02778 0.13291 23 1PY 0.01141 0.02210 0.00855 -0.03073 -0.11255 24 1PZ -0.15036 0.08963 0.32560 0.10819 0.05907 25 7 H 1S 0.02301 -0.01996 0.01323 0.13995 0.07910 26 8 H 1S -0.14873 -0.07762 0.33895 0.04029 -0.08864 27 9 H 1S 0.06052 0.03668 0.11185 -0.33015 -0.34357 28 10 C 1S -0.13169 -0.13386 -0.05313 0.01345 0.07208 29 1PX 0.26711 0.29382 0.06366 0.10357 0.10621 30 1PY 0.13083 0.10429 0.03117 -0.00720 -0.00894 31 1PZ 0.07657 0.13278 0.03233 -0.14650 -0.13668 32 11 C 1S -0.13191 0.13374 -0.05289 0.01343 -0.07200 33 1PX 0.26735 -0.29363 0.06389 0.10376 -0.10675 34 1PY -0.13098 0.10415 -0.03115 0.00706 -0.00927 35 1PZ 0.07684 -0.13272 0.03212 -0.14655 0.13792 36 12 H 1S 0.06086 -0.03677 0.11120 -0.32998 0.34258 37 13 H 1S -0.14879 0.07778 0.33868 0.04077 0.08906 38 14 C 1S 0.07795 -0.09680 0.00570 -0.01915 0.03909 39 1PX 0.25103 -0.16947 0.07980 0.01496 -0.00408 40 1PY -0.06162 0.33287 -0.00514 0.01683 -0.02198 41 1PZ 0.12271 -0.09783 0.03816 0.02577 -0.04193 42 15 C 1S 0.07780 0.09685 0.00580 -0.01915 -0.03894 43 1PX 0.25081 0.16978 0.07983 0.01491 0.00412 44 1PY 0.06127 0.33292 0.00518 -0.01699 -0.02185 45 1PZ 0.12260 0.09772 0.03809 0.02572 0.04186 46 16 H 1S 0.02295 0.01996 0.01326 0.14002 -0.08056 47 17 H 1S 0.16212 0.11348 0.07047 0.04303 -0.05955 48 18 H 1S 0.16228 -0.11332 0.07036 0.04307 0.05938 49 19 H 1S -0.01540 -0.00009 0.00505 -0.17626 0.09698 50 20 H 1S -0.01549 0.00010 0.00513 -0.17607 -0.09486 51 21 H 1S 0.10971 0.11589 -0.07228 0.27352 0.26031 52 22 H 1S 0.18028 0.08904 -0.32624 -0.13240 0.10095 53 23 H 1S 0.18034 -0.08900 -0.32577 -0.13299 -0.10206 54 24 H 1S 0.10942 -0.11569 -0.07150 0.27345 -0.26012 41 42 43 44 45 V V V V V Eigenvalues -- 0.21527 0.21994 0.22193 0.22420 0.22460 1 1 C 1S 0.05874 -0.00651 0.00289 -0.04769 -0.11426 2 1PX 0.08173 0.01580 0.19268 -0.15131 -0.04657 3 1PY 0.01342 -0.04349 -0.00362 0.07790 -0.06562 4 1PZ -0.00932 -0.01875 0.34959 -0.13511 0.01634 5 2 C 1S 0.12871 0.06990 0.06887 -0.09073 0.12155 6 1PX -0.00220 0.03085 -0.07423 -0.03785 0.00795 7 1PY 0.16255 0.07066 0.02766 -0.14962 0.02152 8 1PZ -0.14074 -0.04916 -0.01486 0.16032 0.08633 9 3 C 1S -0.13013 -0.05139 -0.09768 -0.06917 -0.24818 10 1PX -0.17953 -0.06780 0.07513 0.22805 0.20772 11 1PY 0.02642 0.04522 -0.03041 0.01722 0.02205 12 1PZ 0.23896 0.12849 -0.16086 -0.14717 -0.01861 13 4 C 1S -0.13073 0.05147 0.09721 0.06823 -0.24852 14 1PX -0.17841 0.06767 -0.07523 -0.22712 0.20870 15 1PY -0.02572 0.04510 -0.03029 0.01732 -0.02215 16 1PZ 0.23818 -0.12859 0.16162 0.14696 -0.01942 17 5 C 1S 0.12889 -0.06991 -0.06867 0.09129 0.12127 18 1PX -0.00210 -0.03087 0.07464 0.03755 0.00783 19 1PY -0.16488 0.07083 0.02654 -0.14954 -0.02090 20 1PZ -0.14169 0.04922 0.01380 -0.15951 0.08694 21 6 C 1S 0.05912 0.00651 -0.00303 0.04754 -0.11476 22 1PX 0.08173 -0.01572 -0.19316 0.15140 -0.04713 23 1PY -0.01268 -0.04352 -0.00273 0.07762 0.06533 24 1PZ -0.00840 0.01881 -0.34913 0.13480 0.01623 25 7 H 1S -0.25866 -0.31436 0.07517 0.02353 -0.09352 26 8 H 1S -0.06431 -0.00550 0.30852 -0.10318 0.09501 27 9 H 1S -0.23879 -0.11732 -0.05153 0.19811 -0.09616 28 10 C 1S 0.03289 0.16549 0.06010 0.14702 0.28400 29 1PX -0.09286 -0.15019 0.13930 0.14470 0.10607 30 1PY 0.07862 -0.01665 -0.03934 -0.05059 -0.02042 31 1PZ 0.20547 0.19005 -0.10273 -0.11783 -0.11873 32 11 C 1S 0.03338 -0.16556 -0.05963 -0.14603 0.28461 33 1PX -0.09171 0.15011 -0.13944 -0.14420 0.10678 34 1PY -0.07836 -0.01684 -0.03950 -0.05027 0.02052 35 1PZ 0.20453 -0.19000 0.10337 0.11713 -0.11937 36 12 H 1S -0.24105 0.11748 0.05027 -0.19826 -0.09545 37 13 H 1S -0.06343 0.00561 -0.30840 0.10317 0.09496 38 14 C 1S 0.03294 0.36496 0.14770 0.24383 -0.21345 39 1PX -0.00565 0.01290 -0.04004 -0.10897 0.04595 40 1PY -0.02202 0.26479 0.12103 0.05533 0.18015 41 1PZ -0.02052 0.06314 -0.05447 -0.07935 0.03554 42 15 C 1S 0.03328 -0.36489 -0.14767 -0.24484 -0.21251 43 1PX -0.00582 -0.01284 0.04000 0.10929 0.04544 44 1PY 0.02190 0.26481 0.12105 0.05452 -0.18032 45 1PZ -0.02096 -0.06334 0.05431 0.07953 0.03528 46 16 H 1S -0.25799 0.31434 -0.07619 -0.02347 -0.09331 47 17 H 1S -0.04719 -0.11803 -0.09602 -0.25720 0.28570 48 18 H 1S -0.04767 0.11792 0.09593 0.25861 0.28464 49 19 H 1S 0.33369 -0.19299 0.09493 0.09991 0.14562 50 20 H 1S 0.33434 0.19292 -0.09392 -0.09955 0.14617 51 21 H 1S 0.09225 0.02512 -0.03475 -0.12594 -0.14413 52 22 H 1S -0.09424 0.01440 -0.29733 0.17961 0.11436 53 23 H 1S -0.09479 -0.01451 0.29726 -0.17924 0.11520 54 24 H 1S 0.09384 -0.02521 0.03586 0.12487 -0.14468 46 47 48 49 50 V V V V V Eigenvalues -- 0.22819 0.23058 0.23325 0.23538 0.23893 1 1 C 1S 0.07095 -0.27787 0.01507 0.32088 0.23358 2 1PX -0.00388 -0.11748 -0.02261 0.14999 0.06368 3 1PY 0.01712 -0.14709 0.01957 0.05509 0.14773 4 1PZ -0.03955 0.11682 0.03377 -0.03732 -0.01785 5 2 C 1S -0.10748 -0.13809 -0.25900 -0.18931 -0.20419 6 1PX 0.03780 0.06584 0.03535 -0.04475 -0.11050 7 1PY -0.01851 -0.01491 -0.03122 -0.01880 -0.07313 8 1PZ 0.00728 -0.17844 -0.13035 -0.08987 -0.00716 9 3 C 1S 0.23435 -0.07171 0.17255 0.07111 -0.18847 10 1PX -0.03675 0.08457 -0.02096 -0.01427 0.21959 11 1PY 0.00359 0.01770 -0.00725 -0.02087 0.01484 12 1PZ -0.05443 0.01897 0.04909 0.00193 -0.06536 13 4 C 1S -0.23433 -0.07197 0.17242 -0.07080 -0.18773 14 1PX 0.03687 0.08429 -0.02098 0.01418 0.21943 15 1PY 0.00362 -0.01766 0.00735 -0.02088 -0.01486 16 1PZ 0.05434 0.01886 0.04901 -0.00179 -0.06537 17 5 C 1S 0.10745 -0.13739 -0.25892 0.18881 -0.20516 18 1PX -0.03780 0.06562 0.03511 0.04477 -0.11028 19 1PY -0.01846 0.01455 0.03110 -0.01870 0.07331 20 1PZ -0.00718 -0.17856 -0.13041 0.08966 -0.00766 21 6 C 1S -0.07096 -0.27783 0.01574 -0.32046 0.23280 22 1PX 0.00390 -0.11665 -0.02208 -0.14976 0.06303 23 1PY 0.01708 0.14730 -0.01958 0.05492 -0.14772 24 1PZ 0.03951 0.11774 0.03383 0.03760 -0.01761 25 7 H 1S 0.18916 -0.09492 -0.18534 -0.07815 -0.12998 26 8 H 1S -0.07847 0.28999 0.01313 -0.25492 -0.19063 27 9 H 1S 0.07609 0.07245 0.17237 0.14458 0.20202 28 10 C 1S -0.12453 0.09205 0.04769 -0.02484 0.23693 29 1PX -0.14777 0.09135 -0.20681 -0.03295 0.18065 30 1PY -0.13900 0.01346 0.04357 0.06063 0.00255 31 1PZ -0.07640 0.03434 0.12685 0.08156 -0.02951 32 11 C 1S 0.12442 0.09192 0.04769 0.02466 0.23670 33 1PX 0.14786 0.09146 -0.20665 0.03262 0.18022 34 1PY -0.13890 -0.01337 -0.04353 0.06058 -0.00285 35 1PZ 0.07625 0.03417 0.12699 -0.08164 -0.02908 36 12 H 1S -0.07603 0.07181 0.17232 -0.14423 0.20265 37 13 H 1S 0.07840 0.29042 0.01276 0.25454 -0.18971 38 14 C 1S 0.18868 0.12959 -0.20381 0.02997 0.06158 39 1PX 0.19291 -0.09760 0.11020 -0.16482 -0.09014 40 1PY 0.35780 -0.10519 0.17623 -0.10349 -0.04693 41 1PZ 0.08841 -0.03940 0.02072 -0.04983 -0.02645 42 15 C 1S -0.18859 0.12948 -0.20386 -0.03028 0.06171 43 1PX -0.19286 -0.09734 0.10988 0.16497 -0.09066 44 1PY 0.35788 0.10493 -0.17606 -0.10376 0.04724 45 1PZ -0.08865 -0.03943 0.02071 0.04995 -0.02656 46 16 H 1S -0.18886 -0.09464 -0.18541 0.07825 -0.13033 47 17 H 1S 0.19619 -0.21686 0.30222 -0.19167 -0.12647 48 18 H 1S -0.19633 -0.21648 0.30196 0.19213 -0.12707 49 19 H 1S 0.23971 0.04758 -0.08230 0.04928 0.07189 50 20 H 1S -0.23982 0.04749 -0.08235 -0.04945 0.07243 51 21 H 1S 0.06640 0.22252 0.26091 0.19912 0.10877 52 22 H 1S -0.03538 0.22660 -0.01796 -0.30746 -0.20090 53 23 H 1S 0.03547 0.22617 -0.01872 0.30712 -0.20034 54 24 H 1S -0.06647 0.22220 0.26092 -0.19866 0.10982 51 52 53 54 V V V V Eigenvalues -- 0.24006 0.24344 0.24562 0.25219 1 1 C 1S 0.23591 -0.03076 0.00933 -0.01481 2 1PX 0.13789 0.01942 0.00418 -0.00707 3 1PY 0.00130 -0.04716 0.01153 0.01471 4 1PZ -0.16286 -0.05807 0.00754 0.02879 5 2 C 1S 0.23377 0.19716 -0.13692 -0.13711 6 1PX -0.04169 0.04433 0.01926 0.00441 7 1PY 0.02864 0.04956 -0.03810 -0.04080 8 1PZ 0.16567 0.05948 -0.09520 -0.11022 9 3 C 1S -0.16275 0.14908 -0.12422 -0.18495 10 1PX 0.04025 -0.21804 0.00223 0.02126 11 1PY 0.02191 -0.01657 0.08739 0.08901 12 1PZ -0.01169 0.05470 0.27898 0.28389 13 4 C 1S 0.16355 -0.14902 -0.12442 0.18489 14 1PX -0.04107 0.21809 0.00253 -0.02145 15 1PY 0.02194 -0.01663 -0.08723 0.08874 16 1PZ 0.01205 -0.05492 0.27906 -0.28373 17 5 C 1S -0.23351 -0.19723 -0.13711 0.13713 18 1PX 0.04205 -0.04436 0.01915 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0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 21 H 1S 0.85421 52 22 H 1S 0.00000 0.87531 53 23 H 1S 0.00000 0.00000 0.87532 54 24 H 1S 0.00000 0.00000 0.00000 0.85420 Gross orbital populations: 1 1 1 C 1S 1.08844 2 1PX 1.05355 3 1PY 0.98799 4 1PZ 1.11916 5 2 C 1S 1.08220 6 1PX 0.99064 7 1PY 1.09621 8 1PZ 1.09841 9 3 C 1S 1.11290 10 1PX 0.95413 11 1PY 0.97682 12 1PZ 1.05910 13 4 C 1S 1.11291 14 1PX 0.95413 15 1PY 0.97682 16 1PZ 1.05915 17 5 C 1S 1.08220 18 1PX 0.99062 19 1PY 1.09623 20 1PZ 1.09839 21 6 C 1S 1.08844 22 1PX 1.05367 23 1PY 0.98797 24 1PZ 1.11903 25 7 H 1S 0.85018 26 8 H 1S 0.87123 27 9 H 1S 0.86104 28 10 C 1S 1.10418 29 1PX 0.98713 30 1PY 1.04281 31 1PZ 1.07578 32 11 C 1S 1.10418 33 1PX 0.98715 34 1PY 1.04276 35 1PZ 1.07576 36 12 H 1S 0.86105 37 13 H 1S 0.87122 38 14 C 1S 1.10827 39 1PX 1.03131 40 1PY 0.99443 41 1PZ 1.01141 42 15 C 1S 1.10827 43 1PX 1.03129 44 1PY 0.99443 45 1PZ 1.01140 46 16 H 1S 0.85018 47 17 H 1S 0.85549 48 18 H 1S 0.85549 49 19 H 1S 0.85770 50 20 H 1S 0.85769 51 21 H 1S 0.85421 52 22 H 1S 0.87531 53 23 H 1S 0.87532 54 24 H 1S 0.85420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267457 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103019 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.267437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249121 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.850178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209898 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861046 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.871222 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.145420 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.145390 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850176 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855489 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855492 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857705 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857690 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854214 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875313 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875318 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854198 Mulliken charges: 1 1 C -0.249137 2 C -0.267457 3 C -0.102958 4 C -0.103019 5 C -0.267437 6 C -0.249121 7 H 0.149822 8 H 0.128768 9 H 0.138957 10 C -0.209898 11 C -0.209848 12 H 0.138954 13 H 0.128778 14 C -0.145420 15 C -0.145390 16 H 0.149824 17 H 0.144511 18 H 0.144508 19 H 0.142295 20 H 0.142310 21 H 0.145786 22 H 0.124687 23 H 0.124682 24 H 0.145802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004318 2 C 0.017286 3 C 0.039353 4 C 0.039276 5 C 0.017318 6 C 0.004339 10 C -0.060075 11 C -0.060024 14 C -0.000908 15 C -0.000882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2722 Y= 0.0002 Z= 0.1597 Tot= 1.2822 N-N= 3.004820612374D+02 E-N=-5.329398048301D+02 KE=-3.474355676327D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073434 -1.121658 2 O -1.029421 -1.065593 3 O -0.999415 -1.044222 4 O -0.926810 -0.953277 5 O -0.913039 -0.946596 6 O -0.810515 -0.841332 7 O -0.771370 -0.797256 8 O -0.730976 -0.774703 9 O -0.687006 -0.736093 10 O -0.646628 -0.688985 11 O -0.595651 -0.610648 12 O -0.584243 -0.586347 13 O -0.576002 -0.592532 14 O -0.549270 -0.543493 15 O -0.533105 -0.541358 16 O -0.500933 -0.527949 17 O -0.500358 -0.540138 18 O -0.482429 -0.502042 19 O -0.476542 -0.467537 20 O -0.445489 -0.482629 21 O -0.438547 -0.484591 22 O -0.435354 -0.458829 23 O -0.419061 -0.435177 24 O -0.403579 -0.451809 25 O -0.371331 -0.405739 26 O -0.344712 -0.391888 27 O -0.333048 -0.379357 28 V 0.037154 -0.282175 29 V 0.044331 -0.288968 30 V 0.066690 -0.268416 31 V 0.144999 -0.210321 32 V 0.153840 -0.211649 33 V 0.155559 -0.221187 34 V 0.158178 -0.193456 35 V 0.169397 -0.220396 36 V 0.184544 -0.213133 37 V 0.193983 -0.185849 38 V 0.200306 -0.248661 39 V 0.208860 -0.247926 40 V 0.213217 -0.234465 41 V 0.215265 -0.253455 42 V 0.219936 -0.237280 43 V 0.221935 -0.225342 44 V 0.224195 -0.222013 45 V 0.224597 -0.245930 46 V 0.228194 -0.216815 47 V 0.230578 -0.250102 48 V 0.233251 -0.245553 49 V 0.235381 -0.258134 50 V 0.238929 -0.229862 51 V 0.240059 -0.247525 52 V 0.243442 -0.222632 53 V 0.245624 -0.236174 54 V 0.252193 -0.234223 Total kinetic energy from orbitals=-3.474355676327D+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 -0.000059562 -0.000017844 0.000111021 2 6 0.000032131 0.000061459 -0.000083628 3 6 -0.000021351 -0.000084747 -0.000105558 4 6 -0.000022985 0.000086544 -0.000106520 5 6 0.000033143 -0.000062220 -0.000082546 6 6 -0.000062096 0.000017868 0.000117011 7 1 0.000004123 0.000046576 0.000038970 8 1 -0.000022562 0.000002869 -0.000013435 9 1 0.000003525 0.000026027 -0.000019508 10 6 -0.000018005 0.000073319 -0.000079461 11 6 -0.000017805 -0.000073702 -0.000082349 12 1 0.000003624 -0.000026684 -0.000019443 13 1 -0.000023924 -0.000004034 -0.000014175 14 6 0.000059594 0.000030245 0.000116430 15 6 0.000060029 -0.000029325 0.000117959 16 1 0.000004160 -0.000047129 0.000039409 17 1 0.000044388 -0.000013038 0.000011484 18 1 0.000044570 0.000013156 0.000011738 19 1 -0.000004686 0.000034155 -0.000029971 20 1 -0.000004327 -0.000033342 -0.000028915 21 1 0.000004718 0.000014174 0.000017532 22 1 -0.000019824 0.000002656 0.000031675 23 1 -0.000021740 -0.000002604 0.000033987 24 1 0.000004862 -0.000014379 0.000018293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117959 RMS 0.000050090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344579 RMS 0.000082418 Search for a local minimum. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00582 0.00892 0.01069 0.01267 Eigenvalues --- 0.01685 0.01890 0.01913 0.02064 0.02138 Eigenvalues --- 0.02254 0.02579 0.02870 0.03232 0.03549 Eigenvalues --- 0.04134 0.04592 0.04788 0.05350 0.05720 Eigenvalues --- 0.07131 0.09400 0.09406 0.09594 0.09608 Eigenvalues --- 0.09710 0.11331 0.11982 0.13100 0.14122 Eigenvalues --- 0.15778 0.15824 0.15924 0.15929 0.15989 Eigenvalues --- 0.15993 0.19033 0.19132 0.21986 0.21999 Eigenvalues --- 0.22010 0.22017 0.27761 0.27842 0.28576 Eigenvalues --- 0.30890 0.32548 0.32549 0.32570 0.32570 Eigenvalues --- 0.32602 0.32602 0.32634 0.32635 0.32641 Eigenvalues --- 0.34315 0.34455 0.34457 0.34861 0.34952 Eigenvalues --- 0.34953 0.35343 0.35343 0.54136 0.55089 Eigenvalues --- 0.57111 RFO step: Lambda=-1.75045940D-05 EMin= 2.63383175D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00715271 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90749 -0.00004 0.00000 -0.00019 -0.00019 2.90729 R2 2.92298 -0.00003 0.00000 -0.00019 -0.00019 2.92279 R3 2.09757 -0.00002 0.00000 -0.00005 -0.00005 2.09752 R4 2.09814 -0.00003 0.00000 -0.00010 -0.00010 2.09804 R5 2.82968 -0.00009 0.00000 -0.00025 -0.00025 2.82943 R6 2.09852 -0.00002 0.00000 -0.00007 -0.00007 2.09845 R7 2.09699 -0.00001 0.00000 -0.00004 -0.00004 2.09695 R8 2.53302 -0.00012 0.00000 -0.00021 -0.00021 2.53281 R9 2.06566 -0.00004 0.00000 -0.00011 -0.00011 2.06555 R10 2.82971 -0.00009 0.00000 -0.00026 -0.00026 2.82945 R11 2.53301 -0.00012 0.00000 -0.00022 -0.00022 2.53279 R12 2.06569 -0.00004 0.00000 -0.00011 -0.00011 2.06558 R13 2.90750 -0.00004 0.00000 -0.00019 -0.00019 2.90731 R14 2.09851 -0.00002 0.00000 -0.00008 -0.00008 2.09843 R15 2.09696 -0.00001 0.00000 -0.00004 -0.00004 2.09692 R16 2.09757 -0.00002 0.00000 -0.00005 -0.00005 2.09752 R17 2.09814 -0.00003 0.00000 -0.00010 -0.00010 2.09804 R18 2.05753 -0.00005 0.00000 -0.00015 -0.00015 2.05738 R19 2.78991 -0.00006 0.00000 -0.00014 -0.00014 2.78977 R20 2.78993 -0.00006 0.00000 -0.00015 -0.00015 2.78978 R21 2.05752 -0.00005 0.00000 -0.00015 -0.00015 2.05736 R22 2.54484 -0.00005 0.00000 -0.00004 -0.00004 2.54480 R23 2.05121 -0.00004 0.00000 -0.00011 -0.00011 2.05110 R24 2.05121 -0.00004 0.00000 -0.00011 -0.00011 2.05111 A1 2.10191 0.00003 0.00000 -0.00145 -0.00147 2.10044 A2 1.88496 -0.00003 0.00000 0.00031 0.00032 1.88528 A3 1.86945 0.00001 0.00000 0.00032 0.00033 1.86977 A4 1.87901 0.00005 0.00000 0.00066 0.00067 1.87968 A5 1.87556 -0.00006 0.00000 0.00010 0.00011 1.87567 A6 1.83619 0.00000 0.00000 0.00025 0.00025 1.83644 A7 1.96401 -0.00017 0.00000 -0.00193 -0.00194 1.96207 A8 1.89907 0.00003 0.00000 0.00054 0.00054 1.89961 A9 1.90992 0.00005 0.00000 0.00022 0.00022 1.91014 A10 1.92183 0.00000 0.00000 0.00035 0.00036 1.92219 A11 1.92057 0.00011 0.00000 0.00063 0.00064 1.92120 A12 1.84451 -0.00002 0.00000 0.00033 0.00033 1.84484 A13 2.16827 0.00034 0.00000 0.00173 0.00173 2.17000 A14 2.00409 -0.00017 0.00000 -0.00097 -0.00097 2.00312 A15 2.10521 -0.00017 0.00000 -0.00096 -0.00096 2.10425 A16 2.16845 0.00034 0.00000 0.00175 0.00175 2.17020 A17 2.00403 -0.00017 0.00000 -0.00098 -0.00098 2.00305 A18 2.10509 -0.00017 0.00000 -0.00097 -0.00097 2.10412 A19 1.96371 -0.00016 0.00000 -0.00191 -0.00193 1.96178 A20 1.92183 0.00000 0.00000 0.00034 0.00035 1.92218 A21 1.92068 0.00011 0.00000 0.00064 0.00064 1.92133 A22 1.89913 0.00003 0.00000 0.00054 0.00055 1.89968 A23 1.91002 0.00005 0.00000 0.00020 0.00020 1.91023 A24 1.84454 -0.00002 0.00000 0.00033 0.00033 1.84487 A25 2.10180 0.00003 0.00000 -0.00145 -0.00147 2.10033 A26 1.87912 0.00005 0.00000 0.00068 0.00069 1.87981 A27 1.87548 -0.00006 0.00000 0.00008 0.00009 1.87557 A28 1.88497 -0.00003 0.00000 0.00034 0.00035 1.88532 A29 1.86955 0.00000 0.00000 0.00029 0.00030 1.86985 A30 1.83615 0.00000 0.00000 0.00025 0.00025 1.83640 A31 2.14836 0.00010 0.00000 0.00073 0.00073 2.14909 A32 2.11643 -0.00014 0.00000 -0.00125 -0.00126 2.11517 A33 2.00423 0.00006 0.00000 0.00043 0.00044 2.00466 A34 2.11628 -0.00015 0.00000 -0.00130 -0.00131 2.11498 A35 2.14843 0.00010 0.00000 0.00075 0.00076 2.14918 A36 2.00431 0.00006 0.00000 0.00046 0.00046 2.00477 A37 2.07264 0.00002 0.00000 -0.00095 -0.00097 2.07167 A38 2.05659 -0.00002 0.00000 0.00039 0.00039 2.05698 A39 2.15302 0.00000 0.00000 0.00046 0.00047 2.15349 A40 2.07267 0.00002 0.00000 -0.00095 -0.00097 2.07170 A41 2.05657 -0.00002 0.00000 0.00038 0.00039 2.05696 A42 2.15301 0.00000 0.00000 0.00045 0.00046 2.15347 D1 -1.13882 -0.00015 0.00000 -0.00873 -0.00872 -1.14754 D2 3.00958 -0.00006 0.00000 -0.00827 -0.00827 3.00131 D3 1.00209 -0.00008 0.00000 -0.00908 -0.00907 0.99301 D4 1.02732 -0.00008 0.00000 -0.00865 -0.00865 1.01867 D5 -1.10747 0.00001 0.00000 -0.00820 -0.00820 -1.11566 D6 -3.11496 -0.00001 0.00000 -0.00900 -0.00900 -3.12396 D7 2.99721 -0.00009 0.00000 -0.00806 -0.00806 2.98916 D8 0.86243 0.00000 0.00000 -0.00761 -0.00761 0.85483 D9 -1.14506 -0.00002 0.00000 -0.00841 -0.00841 -1.15347 D10 -0.00209 0.00000 0.00000 -0.00031 -0.00031 -0.00240 D11 2.16691 0.00003 0.00000 -0.00035 -0.00035 2.16655 D12 -2.14629 0.00003 0.00000 0.00030 0.00030 -2.14599 D13 -2.17104 -0.00003 0.00000 -0.00023 -0.00023 -2.17127 D14 -0.00205 0.00000 0.00000 -0.00026 -0.00026 -0.00231 D15 1.96794 0.00000 0.00000 0.00039 0.00039 1.96833 D16 2.14212 -0.00003 0.00000 -0.00088 -0.00088 2.14124 D17 -1.97207 0.00000 0.00000 -0.00091 -0.00091 -1.97298 D18 -0.00208 0.00000 0.00000 -0.00026 -0.00026 -0.00234 D19 2.61416 0.00007 0.00000 -0.00273 -0.00274 2.61142 D20 -0.41406 0.00003 0.00000 -0.00065 -0.00065 -0.41472 D21 -1.54714 0.00000 0.00000 -0.00311 -0.00312 -1.55026 D22 1.70782 -0.00005 0.00000 -0.00103 -0.00103 1.70679 D23 0.47925 0.00004 0.00000 -0.00213 -0.00213 0.47711 D24 -2.54897 -0.00001 0.00000 -0.00005 -0.00005 -2.54902 D25 0.24153 0.00000 0.00000 0.00265 0.00266 0.24418 D26 -2.71062 -0.00007 0.00000 0.00324 0.00325 -2.70737 D27 -3.01966 0.00005 0.00000 0.00047 0.00047 -3.01919 D28 0.31138 -0.00002 0.00000 0.00106 0.00106 0.31244 D29 -2.61381 -0.00007 0.00000 0.00291 0.00292 -2.61089 D30 1.54761 0.00000 0.00000 0.00328 0.00329 1.55089 D31 -0.47889 -0.00004 0.00000 0.00231 0.00231 -0.47659 D32 0.41436 -0.00002 0.00000 0.00082 0.00082 0.41518 D33 -1.70741 0.00005 0.00000 0.00119 0.00119 -1.70622 D34 2.54928 0.00001 0.00000 0.00021 0.00021 2.54948 D35 2.71058 0.00008 0.00000 -0.00320 -0.00321 2.70737 D36 -0.24158 0.00000 0.00000 -0.00264 -0.00264 -0.24422 D37 -0.31137 0.00002 0.00000 -0.00100 -0.00101 -0.31238 D38 3.01966 -0.00005 0.00000 -0.00044 -0.00044 3.01922 D39 1.14163 0.00015 0.00000 0.00913 0.00912 1.15075 D40 -1.02460 0.00008 0.00000 0.00901 0.00900 -1.01560 D41 -2.99451 0.00009 0.00000 0.00842 0.00841 -2.98610 D42 -3.00692 0.00006 0.00000 0.00868 0.00867 -2.99825 D43 1.11004 -0.00001 0.00000 0.00855 0.00855 1.11859 D44 -0.85987 0.00000 0.00000 0.00796 0.00796 -0.85191 D45 -0.99930 0.00008 0.00000 0.00947 0.00947 -0.98983 D46 3.11766 0.00001 0.00000 0.00935 0.00935 3.12701 D47 1.14775 0.00002 0.00000 0.00876 0.00876 1.15651 D48 1.19041 0.00017 0.00000 0.00841 0.00840 1.19881 D49 -1.99614 0.00010 0.00000 0.00575 0.00575 -1.99039 D50 -1.77645 0.00010 0.00000 0.00890 0.00890 -1.76755 D51 1.32019 0.00003 0.00000 0.00624 0.00624 1.32643 D52 -1.19055 -0.00017 0.00000 -0.00837 -0.00836 -1.19892 D53 1.99589 -0.00010 0.00000 -0.00582 -0.00582 1.99007 D54 1.77631 -0.00010 0.00000 -0.00884 -0.00884 1.76748 D55 -1.32043 -0.00003 0.00000 -0.00629 -0.00629 -1.32672 D56 -0.00011 0.00000 0.00000 -0.00010 -0.00010 -0.00022 D57 -3.09411 0.00007 0.00000 0.00271 0.00271 -3.09140 D58 3.09399 -0.00007 0.00000 -0.00280 -0.00280 3.09119 D59 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.024350 0.001800 NO RMS Displacement 0.007165 0.001200 NO Predicted change in Energy=-8.710436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749736 1.193796 0.003297 2 6 0 -2.899612 0.416642 -0.660570 3 6 0 -4.205724 0.617427 0.043402 4 6 0 -4.206118 3.317425 0.043077 5 6 0 -2.899574 3.517725 -0.660249 6 6 0 -1.750476 2.740467 0.004857 7 1 0 -5.551482 0.195265 -1.565211 8 1 0 -1.670205 0.855348 1.057402 9 1 0 -2.638315 -0.662435 -0.680941 10 6 0 -5.402283 0.584856 -0.559594 11 6 0 -5.402415 3.349349 -0.560455 12 1 0 -2.638033 4.596732 -0.680782 13 1 0 -1.673707 3.077000 1.059779 14 6 0 -6.565212 2.640557 0.009581 15 6 0 -6.565076 1.293904 0.010118 16 1 0 -5.551330 3.738073 -1.566440 17 1 0 -7.398102 3.237883 0.366764 18 1 0 -7.397862 0.696710 0.367774 19 1 0 -4.120940 3.025073 1.092864 20 1 0 -4.119989 0.910595 1.092901 21 1 0 -2.988304 0.724259 -1.723044 22 1 0 -0.807786 0.861476 -0.481382 23 1 0 -0.807686 3.074559 -0.476959 24 1 0 -2.987596 3.209764 -1.722661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538474 0.000000 3 C 2.523032 1.497271 0.000000 4 C 3.247337 3.258315 2.699998 0.000000 5 C 2.676390 3.101082 3.257742 1.497278 0.000000 6 C 1.546672 2.676465 3.246079 2.522799 1.538480 7 H 4.232087 2.810658 2.139374 3.760915 4.346299 8 H 1.109960 2.157622 2.741106 3.677164 3.398518 9 H 2.168720 1.110450 2.149300 4.338374 4.188367 10 C 3.745498 2.510350 1.340306 3.043182 3.856865 11 C 4.278585 3.856788 3.043043 1.340297 2.510482 12 H 3.582878 4.188315 4.337853 2.149299 1.110443 13 H 2.160646 3.397049 3.673368 2.739451 2.157657 14 C 5.028117 4.339530 3.108276 2.454506 3.828184 15 C 4.816386 3.828191 2.454643 3.108120 4.339433 16 H 4.836273 4.345585 3.760409 2.139412 2.810969 17 H 6.017844 5.408441 4.142781 3.209341 4.622751 18 H 5.681661 4.622790 3.209555 4.142561 5.408285 19 H 3.188000 3.371956 2.627798 1.093059 2.192680 20 H 2.624031 2.192709 1.093044 2.627238 3.370470 21 H 2.175952 1.109659 2.147989 3.365526 2.990127 22 H 1.110234 2.146094 3.446875 4.225565 3.385739 23 H 2.157631 3.387386 4.225510 3.446557 2.146156 24 H 2.928371 2.989533 3.364971 2.148072 1.109643 6 7 8 9 10 6 C 0.000000 7 H 4.836405 0.000000 8 H 2.160548 4.730552 0.000000 9 H 3.583060 3.162930 2.502547 0.000000 10 C 4.277962 1.088718 4.076304 3.034795 0.000000 11 C 3.745260 3.313609 4.771467 4.873312 2.764493 12 H 2.168774 5.351945 4.237445 5.259167 4.873491 13 H 1.109958 5.498373 2.221656 4.236029 4.768169 14 C 4.815774 3.080109 5.314696 5.177557 2.429458 15 C 5.027220 2.171645 5.024829 4.441203 1.476282 16 H 4.232102 3.542808 5.500708 5.351097 3.313417 17 H 5.681028 4.049699 6.241977 6.242255 3.446736 18 H 6.016778 2.719742 5.771205 5.059681 2.203374 19 H 2.623711 4.137587 3.273388 4.352273 3.213583 20 H 3.185413 3.102649 2.450664 2.795764 2.116867 21 H 2.929668 2.621951 3.079846 1.769573 2.683346 22 H 2.157707 4.911332 1.763990 2.390181 4.603482 23 H 1.110233 5.654929 2.832508 4.166285 5.226449 24 H 2.176011 3.960493 3.873958 4.025059 3.751477 11 12 13 14 15 11 C 0.000000 12 H 3.035169 0.000000 13 H 4.074628 2.503810 0.000000 14 C 1.476287 4.441391 5.021973 0.000000 15 C 2.429442 5.177613 5.310999 1.346652 0.000000 16 H 1.088709 3.163698 4.729694 2.171713 3.080126 17 H 2.203390 5.059850 5.768436 1.085397 2.144804 18 H 3.446725 6.242244 6.237836 2.144796 1.085399 19 H 2.116789 2.795523 2.448008 2.701077 3.184821 20 H 3.213367 4.350834 3.267828 3.185195 2.701444 21 H 3.751085 4.025550 3.873972 4.412307 4.015177 22 H 5.225551 4.164338 2.834350 6.046001 5.794391 23 H 4.603695 2.389294 1.763962 5.794323 6.046116 24 H 2.683572 1.769573 3.079919 4.015469 4.412641 16 17 18 19 20 16 H 0.000000 17 H 2.719933 0.000000 18 H 4.049784 2.541174 0.000000 19 H 3.102625 3.363376 4.084758 0.000000 20 H 4.137084 4.085288 3.363928 2.114478 0.000000 21 H 3.959382 5.489256 4.880213 3.808668 3.040555 22 H 5.652732 7.056836 6.646602 4.258685 3.667624 23 H 4.912166 6.646211 7.056781 3.666667 4.256589 24 H 2.622260 4.880477 5.489609 3.040685 3.807346 21 22 23 24 21 H 0.000000 22 H 2.513008 0.000000 23 H 3.439728 2.213088 0.000000 24 H 2.485505 3.436103 2.514371 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305199 0.773166 -0.264859 2 6 0 1.161413 1.550468 0.409274 3 6 0 -0.150993 1.349779 -0.282924 4 6 0 -0.151653 -1.350219 -0.282457 5 6 0 1.161138 -1.550615 0.409110 6 6 0 2.304291 -0.773505 -0.266334 7 1 0 -1.482200 1.772156 1.337696 8 1 0 2.375289 1.111553 -1.319654 9 1 0 1.422990 2.629520 0.427241 10 6 0 -1.342082 1.382500 0.330798 11 6 0 -1.342482 -1.381993 0.331801 12 1 0 1.422745 -2.629647 0.427347 13 1 0 2.371544 -1.110098 -1.321886 14 6 0 -2.510283 -0.673112 -0.227799 15 6 0 -2.510018 0.673540 -0.228406 16 1 0 -1.482391 -1.770651 1.339103 17 1 0 -3.346409 -1.270373 -0.577454 18 1 0 -3.345924 1.270800 -0.578595 19 1 0 -0.075883 -1.057928 -1.332983 20 1 0 -0.074720 1.056550 -1.333136 21 1 0 1.082241 1.242913 1.472517 22 1 0 3.251500 1.105415 0.211319 23 1 0 3.251338 -1.107668 0.207008 24 1 0 1.082697 -1.242592 1.472254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1589516 1.1270974 0.8059790 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.5064958676 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000112 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. 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) = 0.621050751475E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0018 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 0.000080137 -0.000022034 0.000041297 2 6 -0.000006133 -0.000090601 -0.000115473 3 6 -0.000058715 0.000184938 0.000048498 4 6 -0.000057841 -0.000184747 0.000048413 5 6 -0.000004653 0.000090429 -0.000120604 6 6 0.000077359 0.000021566 0.000047889 7 1 0.000020950 0.000062145 0.000016997 8 1 0.000015568 0.000015876 -0.000018376 9 1 0.000007365 0.000029352 -0.000029662 10 6 0.000180371 -0.000001496 -0.000049641 11 6 0.000179209 0.000003367 -0.000055425 12 1 0.000007935 -0.000029374 -0.000029163 13 1 0.000012459 -0.000017037 -0.000019133 14 6 -0.000273834 -0.000016539 -0.000107270 15 6 -0.000274957 0.000014761 -0.000113583 16 1 0.000021683 -0.000062665 0.000018354 17 1 0.000076326 -0.000016592 0.000134509 18 1 0.000076685 0.000016408 0.000135494 19 1 -0.000025330 -0.000068085 0.000019323 20 1 -0.000025232 0.000069362 0.000017859 21 1 -0.000019713 -0.000035423 0.000021430 22 1 0.000003949 -0.000011605 0.000042199 23 1 0.000006287 0.000012121 0.000045347 24 1 -0.000019875 0.000035873 0.000020721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274957 RMS 0.000080815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172314 RMS 0.000057799 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.95D-06 DEPred=-8.71D-06 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 5.0454D-01 1.3163D-01 Trust test= 7.98D-01 RLast= 4.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00263 0.00559 0.00891 0.01097 0.01269 Eigenvalues --- 0.01751 0.01890 0.02064 0.02073 0.02140 Eigenvalues --- 0.02320 0.02580 0.03219 0.03244 0.03556 Eigenvalues --- 0.04236 0.04593 0.04657 0.05241 0.05725 Eigenvalues --- 0.06318 0.09387 0.09389 0.09578 0.09597 Eigenvalues --- 0.09691 0.11657 0.11962 0.13043 0.14099 Eigenvalues --- 0.15792 0.15822 0.15927 0.15929 0.15992 Eigenvalues --- 0.15993 0.18999 0.19129 0.21858 0.21998 Eigenvalues --- 0.22010 0.23193 0.27761 0.27842 0.28684 Eigenvalues --- 0.30883 0.32537 0.32549 0.32564 0.32570 Eigenvalues --- 0.32599 0.32602 0.32631 0.32635 0.33017 Eigenvalues --- 0.34314 0.34456 0.34483 0.34920 0.34952 Eigenvalues --- 0.35188 0.35333 0.35343 0.54131 0.55157 Eigenvalues --- 0.57107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.44282005D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82996 0.17004 Iteration 1 RMS(Cart)= 0.00230222 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90729 0.00006 0.00003 0.00010 0.00013 2.90742 R2 2.92279 -0.00007 0.00003 -0.00026 -0.00022 2.92256 R3 2.09752 -0.00002 0.00001 -0.00008 -0.00007 2.09745 R4 2.09804 -0.00001 0.00002 -0.00008 -0.00006 2.09798 R5 2.82943 0.00012 0.00004 0.00017 0.00022 2.82965 R6 2.09845 -0.00003 0.00001 -0.00011 -0.00009 2.09835 R7 2.09695 -0.00003 0.00001 -0.00009 -0.00009 2.09687 R8 2.53281 0.00000 0.00004 -0.00010 -0.00007 2.53274 R9 2.06555 0.00003 0.00002 0.00003 0.00004 2.06560 R10 2.82945 0.00012 0.00004 0.00017 0.00021 2.82966 R11 2.53279 0.00000 0.00004 -0.00010 -0.00007 2.53273 R12 2.06558 0.00003 0.00002 0.00003 0.00005 2.06563 R13 2.90731 0.00006 0.00003 0.00010 0.00013 2.90744 R14 2.09843 -0.00003 0.00001 -0.00011 -0.00009 2.09834 R15 2.09692 -0.00003 0.00001 -0.00009 -0.00009 2.09684 R16 2.09752 -0.00002 0.00001 -0.00008 -0.00007 2.09744 R17 2.09804 -0.00001 0.00002 -0.00008 -0.00006 2.09797 R18 2.05738 -0.00004 0.00003 -0.00018 -0.00015 2.05723 R19 2.78977 0.00010 0.00002 0.00015 0.00017 2.78994 R20 2.78978 0.00010 0.00003 0.00015 0.00018 2.78996 R21 2.05736 -0.00004 0.00003 -0.00018 -0.00015 2.05721 R22 2.54480 -0.00016 0.00001 -0.00029 -0.00028 2.54452 R23 2.05110 -0.00002 0.00002 -0.00011 -0.00009 2.05101 R24 2.05111 -0.00002 0.00002 -0.00011 -0.00009 2.05102 A1 2.10044 -0.00008 0.00025 -0.00135 -0.00109 2.09934 A2 1.88528 0.00003 -0.00005 0.00015 0.00010 1.88537 A3 1.86977 0.00004 -0.00006 0.00067 0.00061 1.87039 A4 1.87968 0.00000 -0.00011 0.00009 -0.00002 1.87966 A5 1.87567 0.00004 -0.00002 0.00058 0.00056 1.87623 A6 1.83644 -0.00003 -0.00004 0.00000 -0.00004 1.83639 A7 1.96207 0.00000 0.00033 -0.00112 -0.00079 1.96128 A8 1.89961 -0.00005 -0.00009 0.00008 -0.00002 1.89959 A9 1.91014 0.00007 -0.00004 0.00055 0.00051 1.91065 A10 1.92219 0.00002 -0.00006 0.00037 0.00031 1.92249 A11 1.92120 -0.00003 -0.00011 0.00022 0.00012 1.92132 A12 1.84484 -0.00002 -0.00006 -0.00003 -0.00009 1.84476 A13 2.17000 -0.00004 -0.00029 0.00083 0.00053 2.17054 A14 2.00312 0.00006 0.00017 -0.00018 -0.00002 2.00310 A15 2.10425 -0.00001 0.00016 -0.00053 -0.00036 2.10389 A16 2.17020 -0.00004 -0.00030 0.00087 0.00057 2.17077 A17 2.00305 0.00006 0.00017 -0.00020 -0.00003 2.00302 A18 2.10412 -0.00001 0.00017 -0.00055 -0.00038 2.10373 A19 1.96178 0.00000 0.00033 -0.00114 -0.00081 1.96097 A20 1.92218 0.00002 -0.00006 0.00036 0.00030 1.92248 A21 1.92133 -0.00003 -0.00011 0.00025 0.00014 1.92147 A22 1.89968 -0.00005 -0.00009 0.00008 -0.00001 1.89967 A23 1.91023 0.00007 -0.00003 0.00055 0.00052 1.91074 A24 1.84487 -0.00002 -0.00006 -0.00003 -0.00008 1.84479 A25 2.10033 -0.00008 0.00025 -0.00135 -0.00110 2.09923 A26 1.87981 0.00000 -0.00012 0.00011 -0.00001 1.87980 A27 1.87557 0.00004 -0.00001 0.00057 0.00055 1.87612 A28 1.88532 0.00004 -0.00006 0.00017 0.00011 1.88542 A29 1.86985 0.00003 -0.00005 0.00066 0.00061 1.87046 A30 1.83640 -0.00003 -0.00004 -0.00001 -0.00005 1.83635 A31 2.14909 -0.00004 -0.00012 0.00042 0.00030 2.14938 A32 2.11517 0.00007 0.00021 -0.00067 -0.00046 2.11472 A33 2.00466 -0.00002 -0.00007 0.00037 0.00029 2.00495 A34 2.11498 0.00007 0.00022 -0.00073 -0.00050 2.11448 A35 2.14918 -0.00004 -0.00013 0.00045 0.00032 2.14950 A36 2.00477 -0.00002 -0.00008 0.00040 0.00032 2.00509 A37 2.07167 -0.00012 0.00016 -0.00143 -0.00126 2.07041 A38 2.05698 0.00007 -0.00007 0.00082 0.00075 2.05773 A39 2.15349 0.00005 -0.00008 0.00079 0.00071 2.15420 A40 2.07170 -0.00012 0.00016 -0.00143 -0.00126 2.07044 A41 2.05696 0.00007 -0.00007 0.00082 0.00075 2.05771 A42 2.15347 0.00005 -0.00008 0.00079 0.00071 2.15418 D1 -1.14754 0.00002 0.00148 -0.00157 -0.00009 -1.14763 D2 3.00131 0.00002 0.00141 -0.00135 0.00006 3.00137 D3 0.99301 0.00003 0.00154 -0.00165 -0.00011 0.99290 D4 1.01867 -0.00001 0.00147 -0.00236 -0.00089 1.01778 D5 -1.11566 -0.00001 0.00139 -0.00214 -0.00074 -1.11641 D6 -3.12396 0.00000 0.00153 -0.00244 -0.00091 -3.12487 D7 2.98916 -0.00001 0.00137 -0.00196 -0.00059 2.98856 D8 0.85483 0.00000 0.00129 -0.00174 -0.00045 0.85437 D9 -1.15347 0.00001 0.00143 -0.00205 -0.00062 -1.15409 D10 -0.00240 0.00000 0.00005 -0.00044 -0.00038 -0.00279 D11 2.16655 -0.00001 0.00006 -0.00116 -0.00110 2.16545 D12 -2.14599 -0.00002 -0.00005 -0.00085 -0.00090 -2.14689 D13 -2.17127 0.00001 0.00004 0.00032 0.00036 -2.17091 D14 -0.00231 0.00000 0.00004 -0.00041 -0.00036 -0.00267 D15 1.96833 -0.00001 -0.00007 -0.00009 -0.00016 1.96818 D16 2.14124 0.00002 0.00015 0.00000 0.00015 2.14139 D17 -1.97298 0.00001 0.00016 -0.00073 -0.00057 -1.97355 D18 -0.00234 0.00000 0.00004 -0.00041 -0.00037 -0.00271 D19 2.61142 0.00012 0.00047 0.00244 0.00291 2.61433 D20 -0.41472 0.00004 0.00011 0.00130 0.00141 -0.41331 D21 -1.55026 0.00007 0.00053 0.00204 0.00257 -1.54769 D22 1.70679 0.00000 0.00018 0.00089 0.00107 1.70785 D23 0.47711 0.00005 0.00036 0.00235 0.00271 0.47983 D24 -2.54902 -0.00003 0.00001 0.00120 0.00121 -2.54781 D25 0.24418 -0.00009 -0.00045 -0.00147 -0.00192 0.24226 D26 -2.70737 -0.00017 -0.00055 -0.00226 -0.00282 -2.71019 D27 -3.01919 -0.00001 -0.00008 -0.00023 -0.00031 -3.01950 D28 0.31244 -0.00009 -0.00018 -0.00103 -0.00121 0.31124 D29 -2.61089 -0.00012 -0.00050 -0.00225 -0.00275 -2.61364 D30 1.55089 -0.00007 -0.00056 -0.00182 -0.00238 1.54851 D31 -0.47659 -0.00005 -0.00039 -0.00215 -0.00254 -0.47913 D32 0.41518 -0.00004 -0.00014 -0.00110 -0.00124 0.41394 D33 -1.70622 0.00000 -0.00020 -0.00068 -0.00088 -1.70710 D34 2.54948 0.00003 -0.00004 -0.00100 -0.00104 2.54845 D35 2.70737 0.00017 0.00055 0.00230 0.00285 2.71022 D36 -0.24422 0.00009 0.00045 0.00148 0.00193 -0.24229 D37 -0.31238 0.00009 0.00017 0.00107 0.00124 -0.31114 D38 3.01922 0.00001 0.00007 0.00024 0.00032 3.01954 D39 1.15075 -0.00001 -0.00155 0.00213 0.00058 1.15133 D40 -1.01560 0.00001 -0.00153 0.00289 0.00136 -1.01423 D41 -2.98610 0.00001 -0.00143 0.00250 0.00107 -2.98502 D42 -2.99825 -0.00002 -0.00147 0.00189 0.00041 -2.99784 D43 1.11859 0.00001 -0.00145 0.00265 0.00119 1.11978 D44 -0.85191 0.00000 -0.00135 0.00225 0.00090 -0.85101 D45 -0.98983 -0.00003 -0.00161 0.00220 0.00059 -0.98924 D46 3.12701 0.00000 -0.00159 0.00296 0.00137 3.12838 D47 1.15651 -0.00001 -0.00149 0.00256 0.00107 1.15759 D48 1.19881 0.00001 -0.00143 0.00178 0.00036 1.19917 D49 -1.99039 0.00012 -0.00098 0.00596 0.00498 -1.98541 D50 -1.76755 -0.00006 -0.00151 0.00103 -0.00048 -1.76803 D51 1.32643 0.00005 -0.00106 0.00521 0.00415 1.33058 D52 -1.19892 -0.00001 0.00142 -0.00182 -0.00040 -1.19932 D53 1.99007 -0.00011 0.00099 -0.00604 -0.00505 1.98502 D54 1.76748 0.00006 0.00150 -0.00104 0.00046 1.76794 D55 -1.32672 -0.00004 0.00107 -0.00526 -0.00419 -1.33091 D56 -0.00022 0.00000 0.00002 -0.00007 -0.00005 -0.00026 D57 -3.09140 -0.00011 -0.00046 -0.00448 -0.00494 -3.09634 D58 3.09119 0.00011 0.00048 0.00440 0.00488 3.09606 D59 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009442 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-3.265028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749603 1.193829 0.004103 2 6 0 -2.899394 0.418120 -0.661756 3 6 0 -4.205741 0.620180 0.041661 4 6 0 -4.206196 3.314774 0.041252 5 6 0 -2.899325 3.516244 -0.661373 6 6 0 -1.750457 2.740382 0.005916 7 1 0 -5.552063 0.196705 -1.566229 8 1 0 -1.672123 0.855246 1.058279 9 1 0 -2.639038 -0.661127 -0.682510 10 6 0 -5.402482 0.586500 -0.560833 11 6 0 -5.402614 3.347660 -0.561910 12 1 0 -2.638663 4.595406 -0.682282 13 1 0 -1.676172 3.076723 1.061035 14 6 0 -6.565756 2.640505 0.009695 15 6 0 -6.565606 1.294000 0.010365 16 1 0 -5.551838 3.736380 -1.567763 17 1 0 -7.396126 3.238475 0.371494 18 1 0 -7.395851 0.696219 0.372771 19 1 0 -4.121325 3.022034 1.090981 20 1 0 -4.120188 0.913936 1.091035 21 1 0 -2.987019 0.726277 -1.724113 22 1 0 -0.806973 0.861069 -0.478874 23 1 0 -0.806862 3.075194 -0.473743 24 1 0 -2.986149 3.207716 -1.723672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538543 0.000000 3 C 2.522518 1.497386 0.000000 4 C 3.245711 3.254620 2.694595 0.000000 5 C 2.675506 3.098124 3.253946 1.497392 0.000000 6 C 1.546554 2.675582 3.244218 2.522267 1.538550 7 H 4.233072 2.811360 2.139445 3.757354 4.344550 8 H 1.109923 2.157729 2.740070 3.674935 3.397667 9 H 2.168731 1.110401 2.149588 4.334467 4.185525 10 C 3.745869 2.510774 1.340270 3.039258 3.854777 11 C 4.278299 3.854643 3.039070 1.340262 2.510929 12 H 3.582217 4.185466 4.333850 2.149577 1.110394 13 H 2.160506 3.395946 3.670483 2.738183 2.157770 14 C 5.028741 4.339591 3.106832 2.454213 3.828833 15 C 4.817049 3.828840 2.454379 3.106654 4.339494 16 H 4.836560 4.343633 3.756717 2.139493 2.811729 17 H 6.016542 5.407643 4.140388 3.207887 4.622249 18 H 5.680110 4.622305 3.208149 4.140125 5.407470 19 H 3.185703 3.368319 2.622423 1.093084 2.192777 20 H 2.622868 2.192817 1.093068 2.621729 3.366518 21 H 2.176358 1.109613 2.148139 3.362027 2.986808 22 H 1.110201 2.146596 3.446826 4.224442 3.385439 23 H 2.157922 3.387341 4.224348 3.446460 2.146657 24 H 2.927455 2.986140 3.361420 2.148239 1.109597 6 7 8 9 10 6 C 0.000000 7 H 4.836749 0.000000 8 H 2.160403 4.730290 0.000000 9 H 3.582425 3.162680 2.502930 0.000000 10 C 4.277581 1.088639 4.075454 3.034469 0.000000 11 C 3.745592 3.310514 4.770083 4.870550 2.761160 12 H 2.168788 5.349564 4.237045 5.256533 4.870809 13 H 1.109919 5.497231 2.221483 4.235396 4.766241 14 C 4.816336 3.079491 5.313597 5.176778 2.428506 15 C 5.027693 2.171859 5.023624 4.440781 1.476374 16 H 4.233081 3.539675 5.499928 5.348471 3.310281 17 H 5.679377 4.050642 6.238241 6.240809 3.446276 18 H 6.015285 2.721909 5.766825 5.057991 2.203899 19 H 2.622539 4.134037 3.270264 4.348347 3.209623 20 H 3.182611 3.102537 2.448987 2.796443 2.116639 21 H 2.928943 2.623895 3.080144 1.769440 2.684627 22 H 2.158008 4.913206 1.763904 2.390609 4.604434 23 H 1.110200 5.656514 2.832655 4.166599 5.226941 24 H 2.176422 3.959152 3.872987 4.021498 3.749885 11 12 13 14 15 11 C 0.000000 12 H 3.034928 0.000000 13 H 4.073539 2.504384 0.000000 14 C 1.476381 4.441006 5.020322 0.000000 15 C 2.428490 5.176864 5.309291 1.346505 0.000000 16 H 1.088628 3.163636 4.729324 2.171945 3.079518 17 H 2.203919 5.058178 5.763636 1.085348 2.145031 18 H 3.446267 6.240804 6.233396 2.145024 1.085351 19 H 2.116550 2.796113 2.445948 2.699998 3.182506 20 H 3.209338 4.346584 3.263704 3.182944 2.700438 21 H 3.749328 4.022055 3.872979 4.413357 4.017090 22 H 5.225891 4.164341 2.834775 6.047203 5.795570 23 H 4.604666 2.389567 1.763872 5.795475 6.047325 24 H 2.684879 1.769442 3.080226 4.017446 4.413808 16 17 18 19 20 16 H 0.000000 17 H 2.722137 0.000000 18 H 4.050757 2.542256 0.000000 19 H 3.102511 3.359885 4.080167 0.000000 20 H 4.133402 4.080807 3.360546 2.108098 0.000000 21 H 3.957709 5.490258 4.882174 3.805510 3.040452 22 H 5.653922 7.056353 6.645734 4.256659 3.666716 23 H 4.914147 6.645261 7.056265 3.665631 4.254138 24 H 2.624224 4.882475 5.490734 3.040621 3.803951 21 22 23 24 21 H 0.000000 22 H 2.514237 0.000000 23 H 3.440047 2.214130 0.000000 24 H 2.481439 3.435852 2.515786 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305411 0.773092 -0.266001 2 6 0 1.161713 1.548970 0.410078 3 6 0 -0.150897 1.347033 -0.281616 4 6 0 -0.151668 -1.347562 -0.281069 5 6 0 1.161411 -1.549153 0.409848 6 6 0 2.304357 -0.773460 -0.267729 7 1 0 -1.482732 1.770746 1.338231 8 1 0 2.373498 1.111615 -1.320844 9 1 0 1.422373 2.628187 0.428449 10 6 0 -1.342197 1.380884 0.331557 11 6 0 -1.342647 -1.380275 0.332772 12 1 0 1.422122 -2.628346 0.428478 13 1 0 2.369161 -1.109862 -1.323454 14 6 0 -2.510771 -0.673010 -0.228441 15 6 0 -2.510467 0.673495 -0.229179 16 1 0 -1.482914 -1.768929 1.339938 17 1 0 -3.344415 -1.270898 -0.582769 18 1 0 -3.343850 1.271357 -0.584174 19 1 0 -0.076155 -1.054883 -1.331530 20 1 0 -0.074769 1.053215 -1.331698 21 1 0 1.083558 1.240876 1.473192 22 1 0 3.252362 1.105763 0.208509 23 1 0 3.252165 -1.108361 0.203487 24 1 0 1.084129 -1.240563 1.472866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625568 1.1267965 0.8064658 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.5574503176 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000029 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. 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) = 0.621028005433E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0018 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 0.000070121 -0.000050432 -0.000018771 2 6 -0.000021906 -0.000055672 -0.000008270 3 6 -0.000010811 -0.000125501 0.000020732 4 6 -0.000010302 0.000125263 0.000019802 5 6 -0.000019766 0.000055796 -0.000017976 6 6 0.000066407 0.000049671 -0.000010217 7 1 0.000028771 0.000055132 -0.000004302 8 1 0.000028613 -0.000014876 -0.000007297 9 1 -0.000018997 0.000014422 -0.000021925 10 6 0.000061001 -0.000228829 -0.000117426 11 6 0.000060369 0.000230820 -0.000121787 12 1 -0.000018198 -0.000014298 -0.000021735 13 1 0.000024901 0.000014559 -0.000007189 14 6 -0.000142578 0.000105457 0.000095537 15 6 -0.000143160 -0.000107212 0.000089829 16 1 0.000029696 -0.000056111 -0.000002515 17 1 0.000038390 -0.000011996 -0.000023313 18 1 0.000038377 0.000011786 -0.000022827 19 1 -0.000000361 -0.000046462 0.000039291 20 1 -0.000000038 0.000047375 0.000036774 21 1 -0.000009869 -0.000017947 0.000028294 22 1 -0.000021834 -0.000002764 0.000021366 23 1 -0.000018394 0.000002840 0.000025315 24 1 -0.000010431 0.000018979 0.000028610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230820 RMS 0.000065086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291158 RMS 0.000052456 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.27D-06 DEPred=-3.27D-06 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6405D-02 Trust test= 6.97D-01 RLast= 1.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00263 0.00481 0.00891 0.01064 0.01268 Eigenvalues --- 0.01648 0.01889 0.02064 0.02068 0.02140 Eigenvalues --- 0.02512 0.02580 0.03226 0.03245 0.03558 Eigenvalues --- 0.04209 0.04594 0.04977 0.05490 0.05725 Eigenvalues --- 0.07460 0.09382 0.09413 0.09570 0.09592 Eigenvalues --- 0.09684 0.11821 0.11962 0.13066 0.14105 Eigenvalues --- 0.15800 0.15824 0.15907 0.15929 0.15993 Eigenvalues --- 0.16019 0.18977 0.19376 0.21996 0.22010 Eigenvalues --- 0.22271 0.23214 0.27839 0.28320 0.28976 Eigenvalues --- 0.30879 0.32507 0.32549 0.32564 0.32570 Eigenvalues --- 0.32599 0.32602 0.32634 0.32637 0.32983 Eigenvalues --- 0.34312 0.34456 0.34483 0.34869 0.34952 Eigenvalues --- 0.35320 0.35343 0.36411 0.54127 0.56984 Eigenvalues --- 0.58056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.33171919D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76008 0.22387 0.01605 Iteration 1 RMS(Cart)= 0.00062695 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90742 0.00011 -0.00003 0.00035 0.00032 2.90774 R2 2.92256 0.00018 0.00006 0.00038 0.00044 2.92300 R3 2.09745 0.00000 0.00002 -0.00003 -0.00001 2.09744 R4 2.09798 -0.00003 0.00002 -0.00009 -0.00007 2.09791 R5 2.82965 0.00002 -0.00005 0.00013 0.00008 2.82973 R6 2.09835 -0.00002 0.00002 -0.00008 -0.00006 2.09830 R7 2.09687 -0.00003 0.00002 -0.00011 -0.00008 2.09678 R8 2.53274 0.00004 0.00002 0.00002 0.00004 2.53278 R9 2.06560 0.00005 -0.00001 0.00012 0.00011 2.06571 R10 2.82966 0.00002 -0.00005 0.00013 0.00008 2.82974 R11 2.53273 0.00004 0.00002 0.00002 0.00004 2.53277 R12 2.06563 0.00005 -0.00001 0.00013 0.00012 2.06575 R13 2.90744 0.00012 -0.00003 0.00035 0.00032 2.90776 R14 2.09834 -0.00002 0.00002 -0.00008 -0.00005 2.09829 R15 2.09684 -0.00003 0.00002 -0.00011 -0.00009 2.09675 R16 2.09744 0.00000 0.00002 -0.00003 -0.00001 2.09743 R17 2.09797 -0.00003 0.00002 -0.00008 -0.00007 2.09791 R18 2.05723 -0.00002 0.00004 -0.00010 -0.00006 2.05717 R19 2.78994 0.00020 -0.00004 0.00050 0.00046 2.79040 R20 2.78996 0.00021 -0.00004 0.00051 0.00047 2.79042 R21 2.05721 -0.00002 0.00004 -0.00011 -0.00007 2.05714 R22 2.54452 0.00029 0.00007 0.00027 0.00034 2.54486 R23 2.05101 -0.00004 0.00002 -0.00013 -0.00010 2.05091 R24 2.05102 -0.00004 0.00002 -0.00013 -0.00010 2.05091 A1 2.09934 0.00004 0.00029 -0.00001 0.00027 2.09962 A2 1.88537 -0.00001 -0.00003 0.00006 0.00003 1.88540 A3 1.87039 -0.00002 -0.00015 0.00006 -0.00010 1.87029 A4 1.87966 -0.00001 -0.00001 0.00004 0.00003 1.87969 A5 1.87623 0.00000 -0.00014 0.00009 -0.00004 1.87619 A6 1.83639 -0.00001 0.00001 -0.00028 -0.00027 1.83612 A7 1.96128 0.00004 0.00022 0.00009 0.00031 1.96159 A8 1.89959 0.00002 0.00000 0.00016 0.00015 1.89974 A9 1.91065 -0.00002 -0.00013 0.00007 -0.00006 1.91059 A10 1.92249 -0.00001 -0.00008 0.00010 0.00002 1.92251 A11 1.92132 -0.00003 -0.00004 -0.00021 -0.00024 1.92107 A12 1.84476 0.00000 0.00002 -0.00022 -0.00020 1.84455 A13 2.17054 -0.00006 -0.00016 -0.00009 -0.00024 2.17029 A14 2.00310 0.00003 0.00002 0.00011 0.00013 2.00323 A15 2.10389 0.00002 0.00010 -0.00011 -0.00001 2.10389 A16 2.17077 -0.00006 -0.00016 -0.00005 -0.00021 2.17056 A17 2.00302 0.00003 0.00002 0.00009 0.00012 2.00314 A18 2.10373 0.00002 0.00011 -0.00013 -0.00002 2.10371 A19 1.96097 0.00004 0.00023 0.00004 0.00026 1.96123 A20 1.92248 -0.00001 -0.00008 0.00009 0.00001 1.92249 A21 1.92147 -0.00003 -0.00004 -0.00017 -0.00022 1.92125 A22 1.89967 0.00002 -0.00001 0.00016 0.00015 1.89982 A23 1.91074 -0.00002 -0.00013 0.00009 -0.00004 1.91070 A24 1.84479 -0.00001 0.00001 -0.00021 -0.00019 1.84459 A25 2.09923 0.00004 0.00029 -0.00002 0.00026 2.09950 A26 1.87980 -0.00001 -0.00001 0.00005 0.00004 1.87984 A27 1.87612 0.00000 -0.00013 0.00008 -0.00005 1.87607 A28 1.88542 -0.00001 -0.00003 0.00006 0.00003 1.88545 A29 1.87046 -0.00002 -0.00015 0.00007 -0.00008 1.87037 A30 1.83635 -0.00001 0.00001 -0.00028 -0.00028 1.83607 A31 2.14938 0.00001 -0.00008 -0.00001 -0.00009 2.14929 A32 2.11472 -0.00006 0.00013 -0.00025 -0.00012 2.11460 A33 2.00495 0.00003 -0.00008 0.00011 0.00003 2.00499 A34 2.11448 -0.00006 0.00014 -0.00029 -0.00015 2.11433 A35 2.14950 0.00001 -0.00009 0.00001 -0.00008 2.14942 A36 2.00509 0.00003 -0.00008 0.00013 0.00005 2.00514 A37 2.07041 0.00006 0.00032 -0.00003 0.00029 2.07070 A38 2.05773 -0.00004 -0.00019 -0.00002 -0.00020 2.05753 A39 2.15420 -0.00001 -0.00018 0.00010 -0.00008 2.15412 A40 2.07044 0.00006 0.00032 -0.00003 0.00029 2.07073 A41 2.05771 -0.00004 -0.00019 -0.00002 -0.00020 2.05750 A42 2.15418 -0.00001 -0.00018 0.00010 -0.00008 2.15410 D1 -1.14763 0.00003 0.00016 -0.00014 0.00002 -1.14761 D2 3.00137 0.00000 0.00012 -0.00043 -0.00032 3.00105 D3 0.99290 0.00000 0.00017 -0.00030 -0.00013 0.99278 D4 1.01778 0.00004 0.00035 -0.00004 0.00031 1.01809 D5 -1.11641 0.00000 0.00031 -0.00033 -0.00002 -1.11643 D6 -3.12487 0.00001 0.00036 -0.00020 0.00016 -3.12471 D7 2.98856 0.00001 0.00027 -0.00031 -0.00004 2.98852 D8 0.85437 -0.00002 0.00023 -0.00060 -0.00037 0.85400 D9 -1.15409 -0.00001 0.00028 -0.00047 -0.00019 -1.15428 D10 -0.00279 0.00000 0.00010 -0.00044 -0.00034 -0.00313 D11 2.16545 0.00001 0.00027 -0.00032 -0.00005 2.16540 D12 -2.14689 -0.00001 0.00021 -0.00059 -0.00038 -2.14726 D13 -2.17091 -0.00001 -0.00008 -0.00055 -0.00063 -2.17154 D14 -0.00267 0.00000 0.00009 -0.00043 -0.00034 -0.00301 D15 1.96818 -0.00002 0.00003 -0.00070 -0.00067 1.96751 D16 2.14139 0.00000 -0.00002 -0.00029 -0.00031 2.14108 D17 -1.97355 0.00001 0.00015 -0.00017 -0.00002 -1.97357 D18 -0.00271 0.00000 0.00009 -0.00044 -0.00034 -0.00305 D19 2.61433 -0.00007 -0.00065 -0.00045 -0.00110 2.61323 D20 -0.41331 -0.00001 -0.00033 0.00043 0.00010 -0.41321 D21 -1.54769 -0.00002 -0.00057 -0.00012 -0.00068 -1.54837 D22 1.70785 0.00004 -0.00024 0.00076 0.00052 1.70837 D23 0.47983 -0.00005 -0.00062 -0.00045 -0.00106 0.47877 D24 -2.54781 0.00001 -0.00029 0.00043 0.00014 -2.54767 D25 0.24226 0.00002 0.00042 -0.00071 -0.00030 0.24197 D26 -2.71019 0.00009 0.00062 0.00026 0.00088 -2.70930 D27 -3.01950 -0.00005 0.00007 -0.00162 -0.00156 -3.02105 D28 0.31124 0.00002 0.00027 -0.00065 -0.00038 0.31086 D29 -2.61364 0.00007 0.00061 0.00059 0.00120 -2.61244 D30 1.54851 0.00002 0.00052 0.00030 0.00082 1.54933 D31 -0.47913 0.00005 0.00057 0.00060 0.00118 -0.47795 D32 0.41394 0.00001 0.00028 -0.00028 0.00000 0.41394 D33 -1.70710 -0.00004 0.00019 -0.00057 -0.00038 -1.70748 D34 2.54845 -0.00001 0.00025 -0.00027 -0.00002 2.54843 D35 2.71022 -0.00009 -0.00063 -0.00024 -0.00087 2.70935 D36 -0.24229 -0.00002 -0.00042 0.00072 0.00030 -0.24199 D37 -0.31114 -0.00002 -0.00028 0.00066 0.00038 -0.31076 D38 3.01954 0.00005 -0.00007 0.00162 0.00155 3.02109 D39 1.15133 -0.00003 -0.00029 0.00071 0.00043 1.15176 D40 -1.01423 -0.00004 -0.00047 0.00060 0.00013 -1.01410 D41 -2.98502 -0.00001 -0.00039 0.00087 0.00048 -2.98455 D42 -2.99784 0.00000 -0.00024 0.00096 0.00072 -2.99711 D43 1.11978 0.00000 -0.00042 0.00085 0.00043 1.12021 D44 -0.85101 0.00002 -0.00034 0.00112 0.00077 -0.85024 D45 -0.98924 0.00000 -0.00029 0.00085 0.00055 -0.98868 D46 3.12838 -0.00001 -0.00048 0.00074 0.00026 3.12864 D47 1.15759 0.00001 -0.00040 0.00100 0.00060 1.15819 D48 1.19917 -0.00002 -0.00022 0.00075 0.00053 1.19970 D49 -1.98541 -0.00003 -0.00129 0.00206 0.00077 -1.98464 D50 -1.76803 0.00004 -0.00003 0.00166 0.00163 -1.76640 D51 1.33058 0.00003 -0.00109 0.00297 0.00187 1.33245 D52 -1.19932 0.00002 0.00023 -0.00082 -0.00059 -1.19991 D53 1.98502 0.00003 0.00131 -0.00213 -0.00083 1.98419 D54 1.76794 -0.00004 0.00003 -0.00171 -0.00168 1.76626 D55 -1.33091 -0.00003 0.00111 -0.00302 -0.00192 -1.33283 D56 -0.00026 0.00000 0.00001 -0.00002 -0.00001 -0.00028 D57 -3.09634 0.00001 0.00114 -0.00141 -0.00027 -3.09660 D58 3.09606 -0.00001 -0.00112 0.00136 0.00024 3.09630 D59 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002517 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-7.447819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749574 1.193696 0.003971 2 6 0 -2.899490 0.417557 -0.661560 3 6 0 -4.205902 0.618977 0.042010 4 6 0 -4.206392 3.316057 0.041525 5 6 0 -2.899391 3.516799 -0.661159 6 6 0 -1.750522 2.740481 0.005992 7 1 0 -5.551628 0.197338 -1.566779 8 1 0 -1.671406 0.854942 1.058035 9 1 0 -2.638829 -0.661577 -0.682773 10 6 0 -5.402486 0.585899 -0.560877 11 6 0 -5.402614 3.348230 -0.562109 12 1 0 -2.638372 4.595837 -0.682535 13 1 0 -1.675951 3.076730 1.061113 14 6 0 -6.565748 2.640610 0.009576 15 6 0 -6.565596 1.293927 0.010325 16 1 0 -5.551354 3.735558 -1.568531 17 1 0 -7.396022 3.238497 0.371569 18 1 0 -7.395735 0.696269 0.373012 19 1 0 -4.121777 3.023366 1.091354 20 1 0 -4.120525 0.912846 1.091429 21 1 0 -2.987605 0.725811 -1.723802 22 1 0 -0.807094 0.861114 -0.479336 23 1 0 -0.806947 3.075349 -0.473585 24 1 0 -2.986604 3.208134 -1.723338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538711 0.000000 3 C 2.522955 1.497429 0.000000 4 C 3.246811 3.256320 2.697080 0.000000 5 C 2.676058 3.099242 3.255578 1.497436 0.000000 6 C 1.546787 2.676140 3.245145 2.522667 1.538720 7 H 4.232683 2.811006 2.139383 3.758020 4.344345 8 H 1.109916 2.157893 2.740740 3.676483 3.398390 9 H 2.168970 1.110372 2.149616 4.336293 4.186548 10 C 3.745963 2.510671 1.340291 3.040936 3.855609 11 C 4.278688 3.855433 3.040707 1.340283 2.510848 12 H 3.582711 4.186483 4.335611 2.149601 1.110365 13 H 2.160737 3.396446 3.671481 2.738607 2.157935 14 C 5.028830 4.339797 3.107559 2.454345 3.828808 15 C 4.817069 3.828810 2.454529 3.107382 4.339713 16 H 4.836048 4.343283 3.757280 2.139436 2.811421 17 H 6.016537 5.407759 4.140936 3.207597 4.622085 18 H 5.680032 4.622146 3.207891 4.140662 5.407588 19 H 3.187074 3.370005 2.624745 1.093146 2.192945 20 H 2.623519 2.192990 1.093128 2.623947 3.367983 21 H 2.176428 1.109568 2.147965 3.363213 2.987743 22 H 1.110164 2.146641 3.447076 4.225313 3.385768 23 H 2.158060 3.387909 4.225222 3.446666 2.146714 24 H 2.927765 2.987019 3.362570 2.148086 1.109552 6 7 8 9 10 6 C 0.000000 7 H 4.836278 0.000000 8 H 2.160627 4.730562 0.000000 9 H 3.582943 3.162847 2.503228 0.000000 10 C 4.277897 1.088606 4.076055 3.034610 0.000000 11 C 3.745648 3.310542 4.771086 4.871511 2.762331 12 H 2.169031 5.349368 4.237794 5.257414 4.871830 13 H 1.109912 5.497053 2.221794 4.235942 4.766776 14 C 4.816263 3.079435 5.314364 5.177305 2.429081 15 C 5.027670 2.172073 5.024290 4.441157 1.476617 16 H 4.232685 3.538221 5.500072 5.348099 3.310268 17 H 5.679202 4.050634 6.238893 6.241242 3.446725 18 H 6.015142 2.722582 5.767354 5.058318 2.203944 19 H 2.623144 4.134801 3.272230 4.350341 3.211126 20 H 3.183604 3.102592 2.450030 2.796788 2.116704 21 H 2.929413 2.622623 3.080206 1.769246 2.683956 22 H 2.158152 4.912609 1.763685 2.390654 4.604348 23 H 1.110164 5.655972 2.832553 4.167033 5.227233 24 H 2.176507 3.958378 3.873409 4.022237 3.750190 11 12 13 14 15 11 C 0.000000 12 H 3.035137 0.000000 13 H 4.073890 2.504845 0.000000 14 C 1.476628 4.441420 5.020563 0.000000 15 C 2.429067 5.177426 5.309535 1.346683 0.000000 16 H 1.088591 3.163942 4.729464 2.172171 3.079453 17 H 2.203967 5.058531 5.763753 1.085293 2.145101 18 H 3.446720 6.241258 6.233459 2.145094 1.085296 19 H 2.116606 2.796397 2.446595 2.699952 3.183054 20 H 3.210770 4.348350 3.264852 3.183504 2.700441 21 H 3.749518 4.022848 3.873372 4.412954 4.016462 22 H 5.226031 4.164496 2.834933 6.047127 5.795467 23 H 4.604613 2.389490 1.763652 5.795363 6.047286 24 H 2.684248 1.769252 3.080300 4.016883 4.413498 16 17 18 19 20 16 H 0.000000 17 H 2.722839 0.000000 18 H 4.050754 2.542229 0.000000 19 H 3.102563 3.359323 4.080465 0.000000 20 H 4.134049 4.081144 3.360064 2.110521 0.000000 21 H 3.956703 5.489837 4.881506 3.806601 3.040397 22 H 5.653033 7.056200 6.645590 4.257878 3.667261 23 H 4.913673 6.645059 7.056123 3.666038 4.255054 24 H 2.622992 4.881857 5.490409 3.040600 3.804871 21 22 23 24 21 H 0.000000 22 H 2.514286 0.000000 23 H 3.440733 2.214242 0.000000 24 H 2.482324 3.436031 2.516032 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305495 0.773199 -0.265772 2 6 0 1.161663 1.549521 0.409952 3 6 0 -0.151000 1.348240 -0.281927 4 6 0 -0.151840 -1.348840 -0.281308 5 6 0 1.161351 -1.549721 0.409699 6 6 0 2.304325 -0.773586 -0.267710 7 1 0 -1.482266 1.770133 1.338782 8 1 0 2.374301 1.111893 -1.320508 9 1 0 1.422645 2.628622 0.428787 10 6 0 -1.342154 1.381504 0.331609 11 6 0 -1.342635 -1.380827 0.332974 12 1 0 1.422407 -2.628792 0.428798 13 1 0 2.369437 -1.109894 -1.323438 14 6 0 -2.510729 -0.673080 -0.228347 15 6 0 -2.510406 0.673603 -0.229162 16 1 0 -1.482442 -1.768087 1.340701 17 1 0 -3.344277 -1.270874 -0.582890 18 1 0 -3.343668 1.271354 -0.584458 19 1 0 -0.076554 -1.056209 -1.331864 20 1 0 -0.075025 1.054311 -1.332051 21 1 0 1.082985 1.241329 1.472953 22 1 0 3.252292 1.105679 0.209093 23 1 0 3.252096 -1.108556 0.203447 24 1 0 1.083656 -1.240995 1.472600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608851 1.1268056 0.8062509 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.5300442383 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. 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) = 0.621020850646E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0018 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 -0.000019649 0.000009681 -0.000036483 2 6 0.000005294 0.000001578 0.000039362 3 6 -0.000009210 0.000021103 0.000030630 4 6 -0.000009596 -0.000020749 0.000029240 5 6 0.000008079 -0.000001304 0.000028605 6 6 -0.000023740 -0.000010591 -0.000026481 7 1 0.000000101 0.000019459 0.000006152 8 1 0.000000733 0.000003967 -0.000009773 9 1 -0.000000121 0.000013304 0.000002402 10 6 0.000011099 0.000000818 -0.000048263 11 6 0.000011167 0.000000204 -0.000050480 12 1 0.000000545 -0.000013471 0.000002003 13 1 -0.000002876 -0.000003810 -0.000009411 14 6 -0.000002233 -0.000066070 0.000028981 15 6 -0.000001734 0.000065078 0.000026148 16 1 0.000000783 -0.000020563 0.000007602 17 1 0.000019969 -0.000008579 -0.000018035 18 1 0.000019647 0.000008532 -0.000018165 19 1 0.000005607 -0.000007405 0.000004314 20 1 0.000006185 0.000008038 0.000001970 21 1 0.000005902 0.000000595 0.000002252 22 1 -0.000016939 0.000006479 -0.000000685 23 1 -0.000014181 -0.000006846 0.000003984 24 1 0.000005169 0.000000555 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066070 RMS 0.000019622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101566 RMS 0.000018122 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.15D-07 DEPred=-7.45D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 5.90D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00258 0.00537 0.00890 0.00992 0.01268 Eigenvalues --- 0.01603 0.01889 0.02054 0.02064 0.02139 Eigenvalues --- 0.02402 0.02581 0.03226 0.03246 0.03557 Eigenvalues --- 0.04131 0.04594 0.05061 0.05496 0.05724 Eigenvalues --- 0.07463 0.09385 0.09458 0.09572 0.09595 Eigenvalues --- 0.09686 0.11811 0.11962 0.13070 0.14102 Eigenvalues --- 0.15819 0.15822 0.15905 0.15928 0.15993 Eigenvalues --- 0.16010 0.18982 0.19161 0.21823 0.21996 Eigenvalues --- 0.22010 0.23470 0.27839 0.28333 0.30473 Eigenvalues --- 0.30880 0.32118 0.32549 0.32559 0.32570 Eigenvalues --- 0.32599 0.32602 0.32635 0.32650 0.33082 Eigenvalues --- 0.34312 0.34388 0.34456 0.34644 0.34952 Eigenvalues --- 0.35173 0.35343 0.38613 0.54128 0.57074 Eigenvalues --- 0.64641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.61152502D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92061 0.04459 0.01001 0.02479 Iteration 1 RMS(Cart)= 0.00039105 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90774 -0.00007 -0.00002 -0.00012 -0.00014 2.90760 R2 2.92300 -0.00006 -0.00002 -0.00006 -0.00008 2.92292 R3 2.09744 -0.00001 0.00000 -0.00004 -0.00003 2.09741 R4 2.09791 -0.00002 0.00001 -0.00007 -0.00006 2.09785 R5 2.82973 -0.00002 -0.00001 -0.00004 -0.00005 2.82968 R6 2.09830 -0.00001 0.00001 -0.00006 -0.00005 2.09825 R7 2.09678 0.00000 0.00001 -0.00003 -0.00002 2.09676 R8 2.53278 -0.00001 0.00000 -0.00002 -0.00001 2.53277 R9 2.06571 0.00000 -0.00001 0.00004 0.00003 2.06574 R10 2.82974 -0.00002 -0.00001 -0.00004 -0.00005 2.82970 R11 2.53277 -0.00001 0.00000 -0.00002 -0.00002 2.53275 R12 2.06575 0.00001 -0.00001 0.00004 0.00004 2.06578 R13 2.90776 -0.00006 -0.00003 -0.00011 -0.00014 2.90762 R14 2.09829 -0.00001 0.00001 -0.00006 -0.00005 2.09824 R15 2.09675 0.00000 0.00001 -0.00004 -0.00003 2.09672 R16 2.09743 -0.00001 0.00000 -0.00004 -0.00003 2.09740 R17 2.09791 -0.00002 0.00001 -0.00007 -0.00006 2.09785 R18 2.05717 -0.00001 0.00001 -0.00006 -0.00005 2.05712 R19 2.79040 -0.00002 -0.00004 0.00003 0.00000 2.79040 R20 2.79042 -0.00002 -0.00004 0.00004 0.00000 2.79042 R21 2.05714 -0.00001 0.00001 -0.00007 -0.00005 2.05709 R22 2.54486 -0.00010 -0.00002 -0.00011 -0.00013 2.54473 R23 2.05091 -0.00003 0.00001 -0.00010 -0.00009 2.05082 R24 2.05091 -0.00003 0.00001 -0.00010 -0.00009 2.05083 A1 2.09962 -0.00001 0.00005 0.00005 0.00010 2.09972 A2 1.88540 0.00000 -0.00001 0.00002 0.00000 1.88541 A3 1.87029 0.00000 -0.00002 -0.00004 -0.00006 1.87023 A4 1.87969 0.00000 -0.00002 0.00000 -0.00002 1.87968 A5 1.87619 0.00001 -0.00002 0.00000 -0.00002 1.87617 A6 1.83612 0.00000 0.00002 -0.00003 -0.00002 1.83610 A7 1.96159 0.00002 0.00005 0.00014 0.00019 1.96178 A8 1.89974 -0.00001 -0.00002 0.00002 -0.00001 1.89974 A9 1.91059 -0.00001 -0.00002 -0.00009 -0.00011 1.91048 A10 1.92251 0.00000 -0.00002 0.00005 0.00002 1.92253 A11 1.92107 -0.00001 0.00000 -0.00007 -0.00007 1.92101 A12 1.84455 0.00000 0.00001 -0.00006 -0.00005 1.84451 A13 2.17029 -0.00005 -0.00004 -0.00022 -0.00026 2.17003 A14 2.00323 0.00002 0.00001 0.00010 0.00011 2.00334 A15 2.10389 0.00003 0.00004 0.00011 0.00015 2.10403 A16 2.17056 -0.00005 -0.00005 -0.00017 -0.00022 2.17034 A17 2.00314 0.00002 0.00002 0.00008 0.00010 2.00323 A18 2.10371 0.00003 0.00004 0.00008 0.00012 2.10383 A19 1.96123 0.00002 0.00006 0.00008 0.00013 1.96136 A20 1.92249 0.00000 -0.00002 0.00004 0.00002 1.92251 A21 1.92125 -0.00001 0.00000 -0.00003 -0.00004 1.92121 A22 1.89982 -0.00001 -0.00003 0.00003 0.00000 1.89982 A23 1.91070 -0.00001 -0.00002 -0.00007 -0.00009 1.91062 A24 1.84459 0.00000 0.00001 -0.00005 -0.00004 1.84455 A25 2.09950 -0.00001 0.00005 0.00003 0.00009 2.09959 A26 1.87984 0.00000 -0.00002 0.00003 0.00000 1.87985 A27 1.87607 0.00001 -0.00002 -0.00002 -0.00004 1.87603 A28 1.88545 0.00001 -0.00001 0.00002 0.00001 1.88546 A29 1.87037 0.00000 -0.00002 -0.00003 -0.00005 1.87033 A30 1.83607 0.00000 0.00002 -0.00004 -0.00002 1.83605 A31 2.14929 0.00001 -0.00002 0.00006 0.00004 2.14934 A32 2.11460 0.00000 0.00006 -0.00014 -0.00009 2.11451 A33 2.00499 0.00000 -0.00002 0.00003 0.00001 2.00500 A34 2.11433 0.00000 0.00006 -0.00018 -0.00012 2.11421 A35 2.14942 0.00001 -0.00002 0.00008 0.00006 2.14948 A36 2.00514 0.00000 -0.00003 0.00006 0.00003 2.00517 A37 2.07070 -0.00001 0.00004 -0.00019 -0.00014 2.07056 A38 2.05753 0.00000 -0.00002 0.00003 0.00001 2.05754 A39 2.15412 0.00001 -0.00003 0.00015 0.00012 2.15423 A40 2.07073 -0.00001 0.00004 -0.00018 -0.00014 2.07059 A41 2.05750 0.00000 -0.00002 0.00003 0.00001 2.05751 A42 2.15410 0.00001 -0.00003 0.00014 0.00011 2.15422 D1 -1.14761 0.00001 0.00022 0.00045 0.00067 -1.14694 D2 3.00105 0.00000 0.00023 0.00029 0.00052 3.00157 D3 0.99278 0.00001 0.00024 0.00039 0.00063 0.99341 D4 1.01809 0.00000 0.00022 0.00050 0.00073 1.01882 D5 -1.11643 0.00000 0.00023 0.00034 0.00057 -1.11586 D6 -3.12471 0.00000 0.00024 0.00045 0.00069 -3.12402 D7 2.98852 0.00001 0.00022 0.00045 0.00068 2.98920 D8 0.85400 0.00000 0.00023 0.00029 0.00053 0.85453 D9 -1.15428 0.00000 0.00024 0.00040 0.00064 -1.15364 D10 -0.00313 0.00000 0.00005 -0.00051 -0.00047 -0.00360 D11 2.16540 0.00000 0.00005 -0.00043 -0.00038 2.16502 D12 -2.14726 0.00000 0.00005 -0.00048 -0.00043 -2.14769 D13 -2.17154 0.00000 0.00004 -0.00058 -0.00053 -2.17208 D14 -0.00301 0.00000 0.00005 -0.00050 -0.00045 -0.00346 D15 1.96751 0.00000 0.00005 -0.00054 -0.00049 1.96702 D16 2.14108 0.00000 0.00004 -0.00054 -0.00050 2.14059 D17 -1.97357 0.00000 0.00004 -0.00046 -0.00041 -1.97399 D18 -0.00305 0.00000 0.00005 -0.00050 -0.00046 -0.00351 D19 2.61323 0.00000 0.00005 -0.00032 -0.00027 2.61296 D20 -0.41321 -0.00001 -0.00004 -0.00020 -0.00024 -0.41345 D21 -1.54837 0.00000 0.00004 -0.00017 -0.00013 -1.54850 D22 1.70837 0.00000 -0.00005 -0.00005 -0.00010 1.70827 D23 0.47877 0.00000 0.00004 -0.00025 -0.00021 0.47856 D24 -2.54767 0.00000 -0.00005 -0.00013 -0.00018 -2.54785 D25 0.24197 -0.00001 0.00002 -0.00058 -0.00055 0.24141 D26 -2.70930 -0.00002 -0.00005 -0.00027 -0.00033 -2.70963 D27 -3.02105 -0.00001 0.00012 -0.00071 -0.00059 -3.02164 D28 0.31086 -0.00001 0.00005 -0.00041 -0.00036 0.31050 D29 -2.61244 0.00000 -0.00007 0.00047 0.00040 -2.61204 D30 1.54933 0.00000 -0.00006 0.00036 0.00030 1.54962 D31 -0.47795 0.00000 -0.00006 0.00042 0.00036 -0.47759 D32 0.41394 0.00001 0.00002 0.00035 0.00037 0.41431 D33 -1.70748 0.00000 0.00003 0.00023 0.00026 -1.70722 D34 2.54843 0.00000 0.00003 0.00029 0.00032 2.54875 D35 2.70935 0.00002 0.00005 0.00029 0.00034 2.70968 D36 -0.24199 0.00001 -0.00003 0.00058 0.00056 -0.24143 D37 -0.31076 0.00001 -0.00005 0.00042 0.00037 -0.31038 D38 3.02109 0.00001 -0.00012 0.00072 0.00060 3.02169 D39 1.15176 -0.00001 -0.00028 0.00023 -0.00005 1.15171 D40 -1.01410 0.00000 -0.00028 0.00015 -0.00013 -1.01424 D41 -2.98455 -0.00001 -0.00028 0.00020 -0.00009 -2.98464 D42 -2.99711 0.00000 -0.00029 0.00035 0.00006 -2.99705 D43 1.12021 0.00000 -0.00029 0.00026 -0.00002 1.12019 D44 -0.85024 0.00000 -0.00029 0.00031 0.00002 -0.85021 D45 -0.98868 -0.00001 -0.00030 0.00027 -0.00003 -0.98872 D46 3.12864 0.00000 -0.00030 0.00018 -0.00012 3.12852 D47 1.15819 0.00000 -0.00030 0.00023 -0.00007 1.15812 D48 1.19970 0.00001 -0.00026 0.00056 0.00029 1.19999 D49 -1.98464 0.00000 -0.00038 0.00032 -0.00006 -1.98470 D50 -1.76640 0.00001 -0.00033 0.00083 0.00050 -1.76590 D51 1.33245 0.00000 -0.00045 0.00059 0.00014 1.33259 D52 -1.19991 -0.00001 0.00027 -0.00061 -0.00035 -1.20025 D53 1.98419 0.00000 0.00039 -0.00041 -0.00002 1.98417 D54 1.76626 -0.00001 0.00034 -0.00088 -0.00055 1.76571 D55 -1.33283 0.00000 0.00045 -0.00067 -0.00022 -1.33305 D56 -0.00028 0.00000 0.00001 -0.00004 -0.00004 -0.00031 D57 -3.09660 0.00001 0.00013 0.00022 0.00034 -3.09626 D58 3.09630 -0.00001 -0.00012 -0.00027 -0.00038 3.09592 D59 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.046616D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5468 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1099 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1102 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1104 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1096 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3403 -DE/DX = 0.0 ! ! R9 R(3,20) 1.0931 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4974 -DE/DX = 0.0 ! ! R11 R(4,11) 1.3403 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5387 -DE/DX = -0.0001 ! ! R14 R(5,12) 1.1104 -DE/DX = 0.0 ! ! R15 R(5,24) 1.1096 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1099 -DE/DX = 0.0 ! ! R17 R(6,23) 1.1102 -DE/DX = 0.0 ! ! R18 R(7,10) 1.0886 -DE/DX = 0.0 ! ! R19 R(10,15) 1.4766 -DE/DX = 0.0 ! ! R20 R(11,14) 1.4766 -DE/DX = 0.0 ! ! R21 R(11,16) 1.0886 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3467 -DE/DX = -0.0001 ! ! R23 R(14,17) 1.0853 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2991 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.0257 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.1597 -DE/DX = 0.0 ! ! A4 A(6,1,8) 107.6985 -DE/DX = 0.0 ! ! A5 A(6,1,22) 107.4977 -DE/DX = 0.0 ! ! A6 A(8,1,22) 105.2017 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3908 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.8472 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.4688 -DE/DX = 0.0 ! ! A10 A(3,2,9) 110.1518 -DE/DX = 0.0 ! ! A11 A(3,2,21) 110.0694 -DE/DX = 0.0 ! ! A12 A(9,2,21) 105.6852 -DE/DX = 0.0 ! ! A13 A(2,3,10) 124.3485 -DE/DX = -0.0001 ! ! A14 A(2,3,20) 114.7768 -DE/DX = 0.0 ! ! A15 A(10,3,20) 120.5438 -DE/DX = 0.0 ! ! A16 A(5,4,11) 124.364 -DE/DX = -0.0001 ! ! A17 A(5,4,19) 114.7712 -DE/DX = 0.0 ! ! A18 A(11,4,19) 120.5336 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.3704 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.1505 -DE/DX = 0.0 ! ! A21 A(4,5,24) 110.0795 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.8517 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.4752 -DE/DX = 0.0 ! ! A24 A(12,5,24) 105.6873 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2924 -DE/DX = 0.0 ! ! A26 A(1,6,13) 107.7071 -DE/DX = 0.0 ! ! A27 A(1,6,23) 107.4908 -DE/DX = 0.0 ! ! A28 A(5,6,13) 108.0285 -DE/DX = 0.0 ! ! A29 A(5,6,23) 107.1646 -DE/DX = 0.0 ! ! A30 A(13,6,23) 105.1992 -DE/DX = 0.0 ! ! A31 A(3,10,7) 123.1454 -DE/DX = 0.0 ! ! A32 A(3,10,15) 121.1574 -DE/DX = 0.0 ! ! A33 A(7,10,15) 114.8773 -DE/DX = 0.0 ! ! A34 A(4,11,14) 121.142 -DE/DX = 0.0 ! ! A35 A(4,11,16) 123.1527 -DE/DX = 0.0 ! ! A36 A(14,11,16) 114.8859 -DE/DX = 0.0 ! ! A37 A(11,14,15) 118.6423 -DE/DX = 0.0 ! ! A38 A(11,14,17) 117.8877 -DE/DX = 0.0 ! ! A39 A(15,14,17) 123.4219 -DE/DX = 0.0 ! ! A40 A(10,15,14) 118.6441 -DE/DX = 0.0 ! ! A41 A(10,15,18) 117.8863 -DE/DX = 0.0 ! ! A42 A(14,15,18) 123.421 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -65.7532 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 171.9478 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 56.8819 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 58.3323 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -63.9667 -DE/DX = 0.0 ! ! D6 D(8,1,2,21) -179.0326 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 171.2297 -DE/DX = 0.0 ! ! D8 D(22,1,2,9) 48.9306 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) -66.1353 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.1793 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) 124.0682 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -123.0291 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.4202 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -0.1727 -DE/DX = 0.0 ! ! D15 D(8,1,6,23) 112.73 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 122.675 -DE/DX = 0.0 ! ! D17 D(22,1,6,13) -113.0775 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) -0.1748 -DE/DX = 0.0 ! ! D19 D(1,2,3,10) 149.7271 -DE/DX = 0.0 ! ! D20 D(1,2,3,20) -23.6751 -DE/DX = 0.0 ! ! D21 D(9,2,3,10) -88.7152 -DE/DX = 0.0 ! ! D22 D(9,2,3,20) 97.8826 -DE/DX = 0.0 ! ! D23 D(21,2,3,10) 27.4313 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) -145.9708 -DE/DX = 0.0 ! ! D25 D(2,3,10,7) 13.8637 -DE/DX = 0.0 ! ! D26 D(2,3,10,15) -155.2317 -DE/DX = 0.0 ! ! D27 D(20,3,10,7) -173.0937 -DE/DX = 0.0 ! ! D28 D(20,3,10,15) 17.8109 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -149.6816 -DE/DX = 0.0 ! ! D30 D(11,4,5,12) 88.7699 -DE/DX = 0.0 ! ! D31 D(11,4,5,24) -27.3845 -DE/DX = 0.0 ! ! D32 D(19,4,5,6) 23.717 -DE/DX = 0.0 ! ! D33 D(19,4,5,12) -97.8316 -DE/DX = 0.0 ! ! D34 D(19,4,5,24) 146.014 -DE/DX = 0.0 ! ! D35 D(5,4,11,14) 155.2341 -DE/DX = 0.0 ! ! D36 D(5,4,11,16) -13.865 -DE/DX = 0.0 ! ! D37 D(19,4,11,14) -17.8051 -DE/DX = 0.0 ! ! D38 D(19,4,11,16) 173.0958 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 65.9911 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) -58.1038 -DE/DX = 0.0 ! ! D41 D(4,5,6,23) -171.002 -DE/DX = 0.0 ! ! D42 D(12,5,6,1) -171.7219 -DE/DX = 0.0 ! ! D43 D(12,5,6,13) 64.1833 -DE/DX = 0.0 ! ! D44 D(12,5,6,23) -48.7149 -DE/DX = 0.0 ! ! D45 D(24,5,6,1) -56.6475 -DE/DX = 0.0 ! ! D46 D(24,5,6,13) 179.2576 -DE/DX = 0.0 ! ! D47 D(24,5,6,23) 66.3595 -DE/DX = 0.0 ! ! D48 D(3,10,15,14) 68.7377 -DE/DX = 0.0 ! ! D49 D(3,10,15,18) -113.7112 -DE/DX = 0.0 ! ! D50 D(7,10,15,14) -101.2074 -DE/DX = 0.0 ! ! D51 D(7,10,15,18) 76.3437 -DE/DX = 0.0 ! ! D52 D(4,11,14,15) -68.7495 -DE/DX = 0.0 ! ! D53 D(4,11,14,17) 113.686 -DE/DX = 0.0 ! ! D54 D(16,11,14,15) 101.199 -DE/DX = 0.0 ! ! D55 D(16,11,14,17) -76.3655 -DE/DX = 0.0 ! ! D56 D(11,14,15,10) -0.0158 -DE/DX = 0.0 ! ! D57 D(11,14,15,18) -177.4223 -DE/DX = 0.0 ! ! D58 D(17,14,15,10) 177.405 -DE/DX = 0.0 ! ! D59 D(17,14,15,18) -0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749574 1.193696 0.003971 2 6 0 -2.899490 0.417557 -0.661560 3 6 0 -4.205902 0.618977 0.042010 4 6 0 -4.206392 3.316057 0.041525 5 6 0 -2.899391 3.516799 -0.661159 6 6 0 -1.750522 2.740481 0.005992 7 1 0 -5.551628 0.197338 -1.566779 8 1 0 -1.671406 0.854942 1.058035 9 1 0 -2.638829 -0.661577 -0.682773 10 6 0 -5.402486 0.585899 -0.560877 11 6 0 -5.402614 3.348230 -0.562109 12 1 0 -2.638372 4.595837 -0.682535 13 1 0 -1.675951 3.076730 1.061113 14 6 0 -6.565748 2.640610 0.009576 15 6 0 -6.565596 1.293927 0.010325 16 1 0 -5.551354 3.735558 -1.568531 17 1 0 -7.396022 3.238497 0.371569 18 1 0 -7.395735 0.696269 0.373012 19 1 0 -4.121777 3.023366 1.091354 20 1 0 -4.120525 0.912846 1.091429 21 1 0 -2.987605 0.725811 -1.723802 22 1 0 -0.807094 0.861114 -0.479336 23 1 0 -0.806947 3.075349 -0.473585 24 1 0 -2.986604 3.208134 -1.723338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538711 0.000000 3 C 2.522955 1.497429 0.000000 4 C 3.246811 3.256320 2.697080 0.000000 5 C 2.676058 3.099242 3.255578 1.497436 0.000000 6 C 1.546787 2.676140 3.245145 2.522667 1.538720 7 H 4.232683 2.811006 2.139383 3.758020 4.344345 8 H 1.109916 2.157893 2.740740 3.676483 3.398390 9 H 2.168970 1.110372 2.149616 4.336293 4.186548 10 C 3.745963 2.510671 1.340291 3.040936 3.855609 11 C 4.278688 3.855433 3.040707 1.340283 2.510848 12 H 3.582711 4.186483 4.335611 2.149601 1.110365 13 H 2.160737 3.396446 3.671481 2.738607 2.157935 14 C 5.028830 4.339797 3.107559 2.454345 3.828808 15 C 4.817069 3.828810 2.454529 3.107382 4.339713 16 H 4.836048 4.343283 3.757280 2.139436 2.811421 17 H 6.016537 5.407759 4.140936 3.207597 4.622085 18 H 5.680032 4.622146 3.207891 4.140662 5.407588 19 H 3.187074 3.370005 2.624745 1.093146 2.192945 20 H 2.623519 2.192990 1.093128 2.623947 3.367983 21 H 2.176428 1.109568 2.147965 3.363213 2.987743 22 H 1.110164 2.146641 3.447076 4.225313 3.385768 23 H 2.158060 3.387909 4.225222 3.446666 2.146714 24 H 2.927765 2.987019 3.362570 2.148086 1.109552 6 7 8 9 10 6 C 0.000000 7 H 4.836278 0.000000 8 H 2.160627 4.730562 0.000000 9 H 3.582943 3.162847 2.503228 0.000000 10 C 4.277897 1.088606 4.076055 3.034610 0.000000 11 C 3.745648 3.310542 4.771086 4.871511 2.762331 12 H 2.169031 5.349368 4.237794 5.257414 4.871830 13 H 1.109912 5.497053 2.221794 4.235942 4.766776 14 C 4.816263 3.079435 5.314364 5.177305 2.429081 15 C 5.027670 2.172073 5.024290 4.441157 1.476617 16 H 4.232685 3.538221 5.500072 5.348099 3.310268 17 H 5.679202 4.050634 6.238893 6.241242 3.446725 18 H 6.015142 2.722582 5.767354 5.058318 2.203944 19 H 2.623144 4.134801 3.272230 4.350341 3.211126 20 H 3.183604 3.102592 2.450030 2.796788 2.116704 21 H 2.929413 2.622623 3.080206 1.769246 2.683956 22 H 2.158152 4.912609 1.763685 2.390654 4.604348 23 H 1.110164 5.655972 2.832553 4.167033 5.227233 24 H 2.176507 3.958378 3.873409 4.022237 3.750190 11 12 13 14 15 11 C 0.000000 12 H 3.035137 0.000000 13 H 4.073890 2.504845 0.000000 14 C 1.476628 4.441420 5.020563 0.000000 15 C 2.429067 5.177426 5.309535 1.346683 0.000000 16 H 1.088591 3.163942 4.729464 2.172171 3.079453 17 H 2.203967 5.058531 5.763753 1.085293 2.145101 18 H 3.446720 6.241258 6.233459 2.145094 1.085296 19 H 2.116606 2.796397 2.446595 2.699952 3.183054 20 H 3.210770 4.348350 3.264852 3.183504 2.700441 21 H 3.749518 4.022848 3.873372 4.412954 4.016462 22 H 5.226031 4.164496 2.834933 6.047127 5.795467 23 H 4.604613 2.389490 1.763652 5.795363 6.047286 24 H 2.684248 1.769252 3.080300 4.016883 4.413498 16 17 18 19 20 16 H 0.000000 17 H 2.722839 0.000000 18 H 4.050754 2.542229 0.000000 19 H 3.102563 3.359323 4.080465 0.000000 20 H 4.134049 4.081144 3.360064 2.110521 0.000000 21 H 3.956703 5.489837 4.881506 3.806601 3.040397 22 H 5.653033 7.056200 6.645590 4.257878 3.667261 23 H 4.913673 6.645059 7.056123 3.666038 4.255054 24 H 2.622992 4.881857 5.490409 3.040600 3.804871 21 22 23 24 21 H 0.000000 22 H 2.514286 0.000000 23 H 3.440733 2.214242 0.000000 24 H 2.482324 3.436031 2.516032 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305495 0.773199 -0.265772 2 6 0 1.161663 1.549521 0.409952 3 6 0 -0.151000 1.348240 -0.281927 4 6 0 -0.151840 -1.348840 -0.281308 5 6 0 1.161351 -1.549721 0.409699 6 6 0 2.304325 -0.773586 -0.267710 7 1 0 -1.482266 1.770133 1.338782 8 1 0 2.374301 1.111893 -1.320508 9 1 0 1.422645 2.628622 0.428787 10 6 0 -1.342154 1.381504 0.331609 11 6 0 -1.342635 -1.380827 0.332974 12 1 0 1.422407 -2.628792 0.428798 13 1 0 2.369437 -1.109894 -1.323438 14 6 0 -2.510729 -0.673080 -0.228347 15 6 0 -2.510406 0.673603 -0.229162 16 1 0 -1.482442 -1.768087 1.340701 17 1 0 -3.344277 -1.270874 -0.582890 18 1 0 -3.343668 1.271354 -0.584458 19 1 0 -0.076554 -1.056209 -1.331864 20 1 0 -0.075025 1.054311 -1.332051 21 1 0 1.082985 1.241329 1.472953 22 1 0 3.252292 1.105679 0.209093 23 1 0 3.252096 -1.108556 0.203447 24 1 0 1.083656 -1.240995 1.472600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608851 1.1268056 0.8062509 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07357 -1.02962 -0.99939 -0.92653 -0.91299 Alpha occ. eigenvalues -- -0.81067 -0.77101 -0.73068 -0.68740 -0.64708 Alpha occ. eigenvalues -- -0.59542 -0.58430 -0.57628 -0.54911 -0.53315 Alpha occ. eigenvalues -- -0.50104 -0.50010 -0.48273 -0.47656 -0.44529 Alpha occ. eigenvalues -- -0.43842 -0.43545 -0.41917 -0.40371 -0.37080 Alpha occ. eigenvalues -- -0.34529 -0.33306 Alpha virt. eigenvalues -- 0.03744 0.04431 0.06630 0.14496 0.15391 Alpha virt. eigenvalues -- 0.15551 0.15806 0.16942 0.18450 0.19389 Alpha virt. eigenvalues -- 0.20041 0.20886 0.21334 0.21542 0.21995 Alpha virt. eigenvalues -- 0.22195 0.22417 0.22465 0.22813 0.23063 Alpha virt. eigenvalues -- 0.23315 0.23538 0.23895 0.24013 0.24346 Alpha virt. eigenvalues -- 0.24574 0.25211 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07357 -1.02962 -0.99939 -0.92653 -0.91299 1 1 C 1S 0.27629 -0.33028 0.15173 0.29387 0.22613 2 1PX -0.05011 0.01818 -0.05588 0.07745 -0.03845 3 1PY -0.02447 0.03954 0.09645 -0.08103 0.13621 4 1PZ 0.01738 -0.01477 0.02332 -0.02041 0.02908 5 2 C 1S 0.28821 -0.20665 0.35418 -0.10501 0.28481 6 1PX -0.01994 -0.07196 -0.05446 0.15479 0.10119 7 1PY -0.04662 0.03911 0.00479 -0.03583 0.00393 8 1PZ -0.03952 0.02887 -0.03670 -0.00613 -0.02084 9 3 C 1S 0.31462 0.04358 0.37222 -0.30104 -0.11916 10 1PX -0.00836 -0.14672 0.00238 0.01878 0.21315 11 1PY -0.02587 -0.01794 0.03251 -0.01414 0.00427 12 1PZ 0.04606 0.00599 0.07398 -0.05255 -0.01901 13 4 C 1S 0.31466 0.04370 -0.37222 -0.30089 0.11942 14 1PX -0.00832 -0.14675 -0.00248 0.01853 -0.21324 15 1PY 0.02594 0.01801 0.03239 0.01407 0.00433 16 1PZ 0.04602 0.00607 -0.07391 -0.05255 0.01927 17 5 C 1S 0.28825 -0.20660 -0.35414 -0.10529 -0.28466 18 1PX -0.01996 -0.07194 0.05447 0.15464 -0.10126 19 1PY 0.04662 -0.03910 0.00479 0.03582 0.00391 20 1PZ -0.03956 0.02893 0.03674 -0.00621 0.02103 21 6 C 1S 0.27636 -0.33025 -0.15180 0.29354 -0.22638 22 1PX -0.05006 0.01807 0.05590 0.07759 0.03845 23 1PY 0.02446 -0.03955 0.09644 0.08118 0.13610 24 1PZ 0.01752 -0.01493 -0.02329 -0.02032 -0.02892 25 7 H 1S 0.09631 0.08532 0.11128 -0.05004 -0.14240 26 8 H 1S 0.11730 -0.13811 0.07226 0.13105 0.10658 27 9 H 1S 0.10878 -0.08349 0.15623 -0.04489 0.14207 28 10 C 1S 0.27273 0.24853 0.28409 -0.12320 -0.35827 29 1PX 0.04830 -0.06666 0.09921 -0.19246 0.01421 30 1PY -0.05167 -0.07284 0.01232 -0.05485 0.00300 31 1PZ -0.04895 -0.04660 -0.03905 0.00880 0.04516 32 11 C 1S 0.27275 0.24863 -0.28395 -0.12287 0.35845 33 1PX 0.04831 -0.06662 -0.09918 -0.19239 -0.01401 34 1PY 0.05160 0.07281 0.01242 0.05494 0.00288 35 1PZ -0.04907 -0.04669 0.03913 0.00878 -0.04518 36 12 H 1S 0.10879 -0.08348 -0.15620 -0.04503 -0.14201 37 13 H 1S 0.11739 -0.13808 -0.07230 0.13078 -0.10666 38 14 C 1S 0.23478 0.38826 -0.08194 0.33395 0.18626 39 1PX 0.07036 0.05643 -0.04788 -0.07571 0.06714 40 1PY 0.04722 0.09302 0.06470 0.13114 -0.13993 41 1PZ 0.02006 0.02504 -0.01431 -0.01134 0.02785 42 15 C 1S 0.23476 0.38823 0.08206 0.33382 -0.18665 43 1PX 0.07033 0.05636 0.04791 -0.07583 -0.06709 44 1PY -0.04724 -0.09304 0.06467 -0.13122 -0.13977 45 1PZ 0.02013 0.02517 0.01428 -0.01121 -0.02769 46 16 H 1S 0.09630 0.08536 -0.11119 -0.04992 0.14248 47 17 H 1S 0.07062 0.13150 -0.03537 0.14775 0.09348 48 18 H 1S 0.07061 0.13149 0.03541 0.14769 -0.09366 49 19 H 1S 0.13854 0.01310 -0.12712 -0.10835 0.03432 50 20 H 1S 0.13853 0.01304 0.12705 -0.10839 -0.03428 51 21 H 1S 0.12595 -0.08335 0.14118 -0.05190 0.10719 52 22 H 1S 0.10840 -0.14193 0.06505 0.15105 0.11217 53 23 H 1S 0.10841 -0.14191 -0.06511 0.15094 -0.11233 54 24 H 1S 0.12596 -0.08335 -0.14111 -0.05197 -0.10706 6 7 8 9 10 O O O O O Eigenvalues -- -0.81067 -0.77101 -0.73068 -0.68740 -0.64708 1 1 C 1S -0.19929 -0.25061 -0.00420 -0.25815 -0.09678 2 1PX -0.14461 -0.04519 -0.04496 -0.08402 -0.07921 3 1PY 0.14107 -0.13498 -0.03081 -0.11796 -0.04500 4 1PZ 0.10612 -0.00395 -0.10988 0.09837 -0.01097 5 2 C 1S 0.33352 0.00663 -0.10134 0.23708 0.05269 6 1PX -0.01356 -0.21039 -0.08700 -0.06378 -0.07444 7 1PY 0.06105 0.01698 -0.04741 0.09769 0.00831 8 1PZ 0.06594 -0.00485 -0.16836 0.20712 -0.09575 9 3 C 1S -0.06636 0.26409 0.24241 -0.17650 0.13604 10 1PX 0.20711 0.04103 0.08554 0.10310 0.15875 11 1PY 0.03373 0.01966 -0.07189 0.04499 -0.02489 12 1PZ 0.03418 0.01501 -0.22016 0.15905 -0.20663 13 4 C 1S -0.06615 -0.26382 0.24313 0.17581 -0.13614 14 1PX 0.20719 -0.04065 0.08524 -0.10312 -0.15838 15 1PY -0.03382 0.01978 0.07168 0.04463 -0.02455 16 1PZ 0.03406 -0.01534 -0.22047 -0.15858 0.20696 17 5 C 1S 0.33360 -0.00660 -0.10200 -0.23682 -0.05257 18 1PX -0.01368 0.21019 -0.08753 0.06373 0.07438 19 1PY -0.06108 0.01704 0.04750 0.09734 0.00857 20 1PZ 0.06595 0.00433 -0.16864 -0.20719 0.09561 21 6 C 1S -0.19952 0.25051 -0.00418 0.25815 0.09679 22 1PX -0.14468 0.04481 -0.04500 0.08348 0.07881 23 1PY -0.14097 -0.13494 0.03113 -0.11831 -0.04478 24 1PZ 0.10607 0.00340 -0.11010 -0.09918 0.01050 25 7 H 1S -0.08682 -0.07701 -0.23589 0.08293 -0.23984 26 8 H 1S -0.12903 -0.13382 0.05964 -0.20335 -0.04610 27 9 H 1S 0.18145 -0.01790 -0.08797 0.16027 0.01761 28 10 C 1S -0.22004 -0.11153 -0.24875 0.00401 -0.21470 29 1PX -0.05829 0.25822 0.09551 -0.11508 -0.11422 30 1PY -0.01085 0.03083 -0.05104 0.01711 -0.08457 31 1PZ 0.02097 -0.02290 -0.18618 0.12018 -0.22101 32 11 C 1S -0.22011 0.11089 -0.24892 -0.00352 0.21475 33 1PX -0.05813 -0.25814 0.09614 0.11461 0.11418 34 1PY 0.01088 0.03108 0.05075 0.01673 -0.08437 35 1PZ 0.02094 0.02276 -0.18651 -0.11964 0.22137 36 12 H 1S 0.18149 0.01786 -0.08844 -0.15997 -0.01771 37 13 H 1S -0.12908 0.13380 0.05997 0.20362 0.04606 38 14 C 1S 0.17635 0.28406 0.06199 -0.09031 -0.24151 39 1PX -0.14579 -0.00124 -0.09529 0.03743 0.09840 40 1PY 0.12424 -0.20287 0.11384 0.06522 0.16121 41 1PZ -0.05040 0.02172 -0.13102 -0.01305 0.07193 42 15 C 1S 0.17649 -0.28376 0.06269 0.09020 0.24154 43 1PX -0.14583 0.00084 -0.09541 -0.03725 -0.09838 44 1PY -0.12413 -0.20323 -0.11345 0.06557 0.16113 45 1PZ -0.05025 -0.02172 -0.13084 0.01333 -0.07203 46 16 H 1S -0.08689 0.07657 -0.23614 -0.08227 0.24006 47 17 H 1S 0.11428 0.19281 0.05829 -0.08093 -0.23830 48 18 H 1S 0.11437 -0.19259 0.05881 0.08085 0.23831 49 19 H 1S -0.05033 -0.10441 0.26852 0.17066 -0.18837 50 20 H 1S -0.05042 0.10480 0.26812 -0.17124 0.18822 51 21 H 1S 0.17713 0.00514 -0.13690 0.21158 -0.03349 52 22 H 1S -0.11037 -0.15945 -0.06040 -0.15769 -0.09979 53 23 H 1S -0.11063 0.15927 -0.06036 0.15767 0.09949 54 24 H 1S 0.17715 -0.00531 -0.13734 -0.21148 0.03355 11 12 13 14 15 O O O O O Eigenvalues -- -0.59542 -0.58430 -0.57628 -0.54911 -0.53315 1 1 C 1S -0.00051 0.01963 0.04632 0.01354 0.00350 2 1PX -0.00060 0.20869 -0.25902 -0.13510 -0.10479 3 1PY -0.03115 -0.15918 -0.26774 0.00381 -0.00052 4 1PZ 0.26000 0.20379 -0.01536 0.21941 -0.15360 5 2 C 1S 0.01838 -0.05831 -0.00925 0.01238 -0.00542 6 1PX 0.12535 -0.09039 -0.13913 0.16777 -0.17021 7 1PY -0.12681 -0.07644 -0.34944 -0.12956 -0.03372 8 1PZ 0.14661 0.19566 -0.00749 -0.02039 -0.29374 9 3 C 1S -0.03665 0.08644 -0.01196 -0.01419 0.01428 10 1PX -0.09202 -0.13728 0.14967 -0.00837 0.31478 11 1PY -0.15228 0.03658 -0.10061 -0.03816 0.04413 12 1PZ -0.07479 0.13856 0.11646 -0.22537 0.01300 13 4 C 1S -0.03667 0.08652 -0.01176 -0.01431 -0.01438 14 1PX -0.09224 -0.13775 0.14989 -0.00836 -0.31470 15 1PY 0.15223 -0.03636 0.10067 0.03782 0.04415 16 1PZ -0.07507 0.13839 0.11629 -0.22539 -0.01328 17 5 C 1S 0.01817 -0.05851 -0.00919 0.01231 0.00565 18 1PX 0.12590 -0.08951 -0.13946 0.16780 0.17064 19 1PY 0.12680 0.07645 0.34957 0.12930 -0.03374 20 1PZ 0.14597 0.19545 -0.00738 -0.02114 0.29361 21 6 C 1S -0.00024 0.01989 0.04623 0.01353 -0.00350 22 1PX -0.00030 0.20917 -0.25906 -0.13511 0.10466 23 1PY 0.03042 0.15824 0.26821 -0.00416 -0.00001 24 1PZ 0.25974 0.20376 -0.01499 0.21900 0.15339 25 7 H 1S -0.17487 -0.05136 0.10034 0.02988 0.24069 26 8 H 1S -0.17394 -0.15098 -0.03556 -0.14223 0.10122 27 9 H 1S -0.05143 -0.09109 -0.25953 -0.05416 -0.05940 28 10 C 1S -0.04855 -0.03709 -0.00778 0.05451 0.00709 29 1PX -0.01819 0.25504 -0.00934 -0.19856 -0.13406 30 1PY -0.21698 0.09620 -0.03153 0.07353 0.09864 31 1PZ -0.16615 -0.05745 0.18116 -0.06200 0.31334 32 11 C 1S -0.04840 -0.03694 -0.00805 0.05461 -0.00705 33 1PX -0.01810 0.25517 -0.00916 -0.19876 0.13332 34 1PY 0.21676 -0.09636 0.03185 -0.07363 0.09826 35 1PZ -0.16640 -0.05779 0.18080 -0.06154 -0.31399 36 12 H 1S -0.05141 -0.09101 -0.25965 -0.05402 0.05968 37 13 H 1S -0.17357 -0.15100 -0.03496 -0.14166 -0.10153 38 14 C 1S -0.01400 0.00695 0.00064 -0.01292 0.00414 39 1PX 0.30309 -0.25280 -0.04788 -0.06525 0.06623 40 1PY 0.16570 0.00643 0.07149 -0.43435 0.00506 41 1PZ 0.05113 -0.18921 0.07334 -0.02792 -0.04049 42 15 C 1S -0.01380 0.00716 0.00038 -0.01286 -0.00412 43 1PX 0.30286 -0.25303 -0.04771 -0.06508 -0.06579 44 1PY -0.16565 -0.00639 -0.07155 0.43438 0.00594 45 1PZ 0.05128 -0.18923 0.07357 -0.02851 0.04054 46 16 H 1S -0.17479 -0.05152 0.09998 0.03013 -0.24094 47 17 H 1S -0.23415 0.17117 -0.01729 0.20554 -0.02843 48 18 H 1S -0.23391 0.17146 -0.01763 0.20561 0.02850 49 19 H 1S 0.04752 -0.06804 -0.05290 0.15339 -0.01312 50 20 H 1S 0.04744 -0.06823 -0.05293 0.15345 0.01333 51 21 H 1S 0.12074 0.11918 0.06947 0.01093 -0.17483 52 22 H 1S 0.07031 0.16114 -0.19327 -0.00689 -0.11071 53 23 H 1S 0.07006 0.16114 -0.19387 -0.00755 0.11015 54 24 H 1S 0.12034 0.11889 0.06965 0.01053 0.17489 16 17 18 19 20 O O O O O Eigenvalues -- -0.50104 -0.50010 -0.48273 -0.47656 -0.44529 1 1 C 1S -0.01838 -0.07716 0.03514 0.05406 -0.06074 2 1PX 0.19853 0.07364 0.18310 -0.24945 0.05027 3 1PY 0.05747 0.00419 0.00281 0.25777 0.28890 4 1PZ 0.25425 -0.07210 -0.13510 0.15119 -0.16899 5 2 C 1S -0.03724 -0.02274 -0.06037 -0.00996 -0.03475 6 1PX -0.07619 0.10582 -0.18606 0.28938 0.11264 7 1PY -0.00220 0.47835 0.12234 -0.10258 -0.13173 8 1PZ -0.14549 -0.11771 0.00150 -0.23953 0.27968 9 3 C 1S 0.08373 -0.02994 0.02884 -0.01723 -0.02005 10 1PX 0.21055 -0.06817 -0.03811 -0.17394 -0.09957 11 1PY -0.01688 0.13246 0.13551 0.00903 -0.18471 12 1PZ -0.11880 -0.14365 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0.16011 0.08652 9 3 C 1S -0.12704 -0.05604 -0.09446 -0.06377 -0.24668 10 1PX -0.18220 -0.06534 0.07371 0.22795 0.20560 11 1PY 0.02596 0.04408 -0.02941 0.01801 0.02154 12 1PZ 0.24150 0.12654 -0.16230 -0.14932 -0.01925 13 4 C 1S -0.12796 0.05615 0.09381 0.06233 -0.24714 14 1PX -0.18045 0.06513 -0.07392 -0.22657 0.20705 15 1PY -0.02488 0.04388 -0.02921 0.01817 -0.02170 16 1PZ 0.24029 -0.12667 0.16350 0.14908 -0.02048 17 5 C 1S 0.12763 -0.07149 -0.06741 0.09393 0.12352 18 1PX -0.00154 -0.02897 0.07554 0.03653 0.00803 19 1PY -0.16196 0.07122 0.02192 -0.15142 -0.02154 20 1PZ -0.13882 0.04899 0.01119 -0.15894 0.08743 21 6 C 1S 0.05817 0.00732 -0.00285 0.04621 -0.11445 22 1PX 0.08008 -0.01860 -0.19741 0.15191 -0.04676 23 1PY -0.01214 -0.04334 -0.00118 0.07818 0.06526 24 1PZ -0.01163 0.01289 -0.34856 0.13263 0.01587 25 7 H 1S -0.26199 -0.31323 0.08124 0.02809 -0.09613 26 8 H 1S -0.06655 0.00029 0.30948 -0.10332 0.09414 27 9 H 1S -0.23315 -0.11795 -0.04677 0.20016 -0.09913 28 10 C 1S 0.03189 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0.28732 48 18 H 1S -0.04818 0.12317 0.09088 0.25548 0.28576 49 19 H 1S 0.33451 -0.19371 0.09931 0.10658 0.14410 50 20 H 1S 0.33556 0.19363 -0.09778 -0.10599 0.14495 51 21 H 1S 0.08955 0.02390 -0.03705 -0.12540 -0.14479 52 22 H 1S -0.09090 0.01002 -0.29919 0.17773 0.11399 53 23 H 1S -0.09172 -0.01018 0.29906 -0.17719 0.11528 54 24 H 1S 0.09187 -0.02403 0.03877 0.12383 -0.14559 46 47 48 49 50 V V V V V Eigenvalues -- 0.22813 0.23063 0.23315 0.23538 0.23895 1 1 C 1S 0.07226 -0.27782 0.01513 0.32105 0.23385 2 1PX -0.00205 -0.11685 -0.02272 0.14996 0.06401 3 1PY 0.01568 -0.14714 0.01980 0.05465 0.14764 4 1PZ -0.03976 0.11718 0.03439 -0.03833 -0.01877 5 2 C 1S -0.10467 -0.13819 -0.26135 -0.18800 -0.20136 6 1PX 0.03890 0.06469 0.03470 -0.04467 -0.11052 7 1PY -0.01592 -0.01444 -0.03146 -0.01741 -0.07299 8 1PZ 0.00499 -0.17816 -0.13091 -0.08940 -0.00510 9 3 C 1S 0.23601 -0.07392 0.17217 0.07260 -0.18923 10 1PX -0.04273 0.08569 -0.01953 -0.01532 0.22000 11 1PY 0.00402 0.01815 -0.00761 -0.02146 0.01546 12 1PZ -0.04966 0.01963 0.04863 0.00082 -0.06594 13 4 C 1S -0.23597 -0.07429 0.17198 -0.07222 -0.18812 14 1PX 0.04291 0.08530 -0.01956 0.01528 0.21978 15 1PY 0.00407 -0.01811 0.00775 -0.02148 -0.01550 16 1PZ 0.04950 0.01947 0.04850 -0.00063 -0.06600 17 5 C 1S 0.10461 -0.13722 -0.26124 0.18720 -0.20285 18 1PX -0.03893 0.06434 0.03435 0.04470 -0.11022 19 1PY -0.01584 0.01398 0.03130 -0.01726 0.07325 20 1PZ -0.00483 -0.17836 -0.13100 0.08905 -0.00584 21 6 C 1S -0.07223 -0.27774 0.01609 -0.32043 0.23280 22 1PX 0.00207 -0.11558 -0.02193 -0.14963 0.06311 23 1PY 0.01558 0.14741 -0.01983 0.05439 -0.14766 24 1PZ 0.03970 0.11856 0.03452 0.03875 -0.01845 25 7 H 1S 0.18531 -0.09473 -0.18331 -0.07800 -0.13200 26 8 H 1S -0.07902 0.28953 0.01348 -0.25468 -0.19133 27 9 H 1S 0.07189 0.07341 0.17503 0.14332 0.20051 28 10 C 1S -0.12651 0.09338 0.04730 -0.02601 0.23869 29 1PX -0.15277 0.09210 -0.20568 -0.03347 0.18108 30 1PY -0.13729 0.01278 0.04189 0.06044 0.00323 31 1PZ -0.07240 0.03354 0.12495 0.08270 -0.02814 32 11 C 1S 0.12635 0.09320 0.04728 0.02583 0.23838 33 1PX 0.15291 0.09225 -0.20543 0.03305 0.18044 34 1PY -0.13715 -0.01266 -0.04181 0.06036 -0.00367 35 1PZ 0.07219 0.03332 0.12518 -0.08287 -0.02752 36 12 H 1S -0.07178 0.07254 0.17497 -0.14276 0.20150 37 13 H 1S 0.07889 0.29014 0.01300 0.25412 -0.19005 38 14 C 1S 0.18596 0.12919 -0.20334 0.02984 0.06153 39 1PX 0.19438 -0.09761 0.10968 -0.16555 -0.08994 40 1PY 0.35857 -0.10499 0.17579 -0.10373 -0.04681 41 1PZ 0.09234 -0.04020 0.02170 -0.05146 -0.02723 42 15 C 1S -0.18581 0.12903 -0.20341 -0.03026 0.06172 43 1PX -0.19430 -0.09724 0.10919 0.16573 -0.09068 44 1PY 0.35869 0.10464 -0.17554 -0.10409 0.04726 45 1PZ -0.09279 -0.04027 0.02171 0.05167 -0.02741 46 16 H 1S -0.18487 -0.09437 -0.18339 0.07811 -0.13254 47 17 H 1S 0.20092 -0.21674 0.30182 -0.19251 -0.12645 48 18 H 1S -0.20117 -0.21622 0.30141 0.19312 -0.12730 49 19 H 1S 0.23507 0.04954 -0.08281 0.05091 0.07212 50 20 H 1S -0.23526 0.04938 -0.08287 -0.05112 0.07295 51 21 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0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857858 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857833 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854204 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875326 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875334 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854184 Mulliken charges: 1 1 C -0.249210 2 C -0.267199 3 C -0.103429 4 C -0.103531 5 C -0.267174 6 C -0.249182 7 H 0.149859 8 H 0.128841 9 H 0.138933 10 C -0.209547 11 C -0.209453 12 H 0.138929 13 H 0.128855 14 C -0.145545 15 C -0.145484 16 H 0.149862 17 H 0.144611 18 H 0.144604 19 H 0.142142 20 H 0.142167 21 H 0.145796 22 H 0.124674 23 H 0.124666 24 H 0.145816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004305 2 C 0.017530 3 C 0.038738 4 C 0.038611 5 C 0.017571 6 C 0.004339 10 C -0.059688 11 C -0.059591 14 C -0.000934 15 C -0.000880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2686 Y= 0.0002 Z= 0.1522 Tot= 1.2777 N-N= 3.005300442383D+02 E-N=-5.330335020438D+02 KE=-3.474474953061D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073571 -1.121778 2 O -1.029616 -1.065741 3 O -0.999387 -1.044202 4 O -0.926534 -0.952974 5 O -0.912991 -0.946529 6 O -0.810668 -0.841552 7 O -0.771011 -0.797026 8 O -0.730678 -0.774384 9 O -0.687403 -0.736618 10 O -0.647083 -0.689463 11 O -0.595419 -0.610438 12 O -0.584304 -0.586483 13 O -0.576282 -0.592902 14 O -0.549105 -0.542960 15 O -0.533152 -0.541209 16 O -0.501039 -0.528387 17 O -0.500095 -0.539994 18 O -0.482729 -0.502310 19 O -0.476563 -0.467612 20 O -0.445292 -0.482374 21 O -0.438417 -0.484468 22 O -0.435451 -0.458924 23 O -0.419168 -0.435523 24 O -0.403707 -0.451648 25 O -0.370802 -0.405248 26 O -0.345291 -0.392289 27 O -0.333058 -0.379341 28 V 0.037442 -0.281966 29 V 0.044311 -0.289050 30 V 0.066303 -0.268705 31 V 0.144961 -0.210311 32 V 0.153909 -0.211145 33 V 0.155508 -0.221247 34 V 0.158056 -0.194019 35 V 0.169422 -0.220334 36 V 0.184498 -0.213094 37 V 0.193890 -0.185871 38 V 0.200410 -0.248546 39 V 0.208856 -0.248034 40 V 0.213338 -0.234233 41 V 0.215417 -0.252779 42 V 0.219952 -0.238240 43 V 0.221946 -0.225547 44 V 0.224172 -0.222016 45 V 0.224655 -0.246323 46 V 0.228133 -0.215956 47 V 0.230628 -0.250031 48 V 0.233148 -0.246032 49 V 0.235378 -0.257985 50 V 0.238952 -0.229733 51 V 0.240129 -0.247212 52 V 0.243460 -0.223184 53 V 0.245737 -0.236165 54 V 0.252111 -0.234241 Total kinetic energy from orbitals=-3.474474953061D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C10H14|JHT114|08-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.7495736358,1.1936957281,0.00397 14933|C,-2.8994898524,0.417557379,-0.6615599264|C,-4.2059024762,0.6189 773572,0.0420101827|C,-4.2063919948,3.3160571326,0.0415254737|C,-2.899 3905129,3.5167990845,-0.6611586362|C,-1.7505220666,2.7404807437,0.0059 921906|H,-5.5516275111,0.1973377227,-1.5667793617|H,-1.6714061337,0.85 49424026,1.0580350183|H,-2.6388288053,-0.6615770008,-0.6827727794|C,-5 .4024863986,0.585899223,-0.5608773065|C,-5.4026142285,3.3482302591,-0. 5621089717|H,-2.6383723869,4.5958367462,-0.6825350576|H,-1.6759506492, 3.0767297068,1.0611128834|C,-6.5657482763,2.6406104715,0.0095757329|C, -6.5655955478,1.2939272214,0.0103254843|H,-5.5513541089,3.735557892,-1 .5685307226|H,-7.3960216165,3.2384972111,0.3715687576|H,-7.395734766,0 .6962687183,0.3730115534|H,-4.1217769316,3.023366053,1.0913540994|H,-4 .1205246353,0.9128455197,1.0914291537|H,-2.9876053159,0.7258106251,-1. 7238018141|H,-0.8070938387,0.8611142067,-0.4793362425|H,-0.806946853,3 .0753487605,-0.4735848718|H,-2.9866035779,3.2081344759,-1.7233383327|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0621021|RMSD=5.129e-009|RMSF=1 .962e-005|Dipole=0.498552,-0.0001341,-0.0643416|PG=C01 [X(C10H14)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 22:39:05 2018. 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt_fw.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7495736358,1.1936957281,0.0039714933 C,0,-2.8994898524,0.417557379,-0.6615599264 C,0,-4.2059024762,0.6189773572,0.0420101827 C,0,-4.2063919948,3.3160571326,0.0415254737 C,0,-2.8993905129,3.5167990845,-0.6611586362 C,0,-1.7505220666,2.7404807437,0.0059921906 H,0,-5.5516275111,0.1973377227,-1.5667793617 H,0,-1.6714061337,0.8549424026,1.0580350183 H,0,-2.6388288053,-0.6615770008,-0.6827727794 C,0,-5.4024863986,0.585899223,-0.5608773065 C,0,-5.4026142285,3.3482302591,-0.5621089717 H,0,-2.6383723869,4.5958367462,-0.6825350576 H,0,-1.6759506492,3.0767297068,1.0611128834 C,0,-6.5657482763,2.6406104715,0.0095757329 C,0,-6.5655955478,1.2939272214,0.0103254843 H,0,-5.5513541089,3.735557892,-1.5685307226 H,0,-7.3960216165,3.2384972111,0.3715687576 H,0,-7.395734766,0.6962687183,0.3730115534 H,0,-4.1217769316,3.023366053,1.0913540994 H,0,-4.1205246353,0.9128455197,1.0914291537 H,0,-2.9876053159,0.7258106251,-1.7238018141 H,0,-0.8070938387,0.8611142067,-0.4793362425 H,0,-0.806946853,3.0753487605,-0.4735848718 H,0,-2.9866035779,3.2081344759,-1.7233383327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5468 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1099 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1102 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4974 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1104 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1096 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3403 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4974 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.3403 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5387 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1104 calculate D2E/DX2 analytically ! ! R15 R(5,24) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(6,23) 1.1102 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.4766 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.4766 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3467 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2991 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.0257 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.1597 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 107.6985 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 107.4977 calculate D2E/DX2 analytically ! ! A6 A(8,1,22) 105.2017 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3908 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.8472 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.4688 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 110.1518 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 110.0694 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 105.6852 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 124.3485 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 114.7768 calculate D2E/DX2 analytically ! ! A15 A(10,3,20) 120.5438 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 124.364 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 114.7712 calculate D2E/DX2 analytically ! ! A18 A(11,4,19) 120.5336 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.3704 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.1505 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 110.0795 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 108.8517 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 109.4752 calculate D2E/DX2 analytically ! ! A24 A(12,5,24) 105.6873 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2924 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 107.7071 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 107.4908 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 108.0285 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 107.1646 calculate D2E/DX2 analytically ! ! A30 A(13,6,23) 105.1992 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 123.1454 calculate D2E/DX2 analytically ! ! A32 A(3,10,15) 121.1574 calculate D2E/DX2 analytically ! ! A33 A(7,10,15) 114.8773 calculate D2E/DX2 analytically ! ! A34 A(4,11,14) 121.142 calculate D2E/DX2 analytically ! ! A35 A(4,11,16) 123.1527 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 114.8859 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 118.6423 calculate D2E/DX2 analytically ! ! A38 A(11,14,17) 117.8877 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 123.4219 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 118.6441 calculate D2E/DX2 analytically ! ! A41 A(10,15,18) 117.8863 calculate D2E/DX2 analytically ! ! A42 A(14,15,18) 123.421 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -65.7532 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 171.9478 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 56.8819 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 58.3323 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -63.9667 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,21) -179.0326 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 171.2297 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,9) 48.9306 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) -66.1353 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.1793 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) 124.0682 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -123.0291 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.4202 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) -0.1727 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,23) 112.73 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 122.675 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,13) -113.0775 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -0.1748 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,10) 149.7271 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,20) -23.6751 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,10) -88.7152 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,20) 97.8826 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,10) 27.4313 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) -145.9708 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,7) 13.8637 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,15) -155.2317 calculate D2E/DX2 analytically ! ! D27 D(20,3,10,7) -173.0937 calculate D2E/DX2 analytically ! ! D28 D(20,3,10,15) 17.8109 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -149.6816 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,12) 88.7699 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,24) -27.3845 calculate D2E/DX2 analytically ! ! D32 D(19,4,5,6) 23.717 calculate D2E/DX2 analytically ! ! D33 D(19,4,5,12) -97.8316 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,24) 146.014 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,14) 155.2341 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,16) -13.865 calculate D2E/DX2 analytically ! ! D37 D(19,4,11,14) -17.8051 calculate D2E/DX2 analytically ! ! D38 D(19,4,11,16) 173.0958 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 65.9911 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,13) -58.1038 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) -171.002 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,1) -171.7219 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,13) 64.1833 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,23) -48.7149 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) -56.6475 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,13) 179.2576 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) 66.3595 calculate D2E/DX2 analytically ! ! D48 D(3,10,15,14) 68.7377 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,18) -113.7112 calculate D2E/DX2 analytically ! ! D50 D(7,10,15,14) -101.2074 calculate D2E/DX2 analytically ! ! D51 D(7,10,15,18) 76.3437 calculate D2E/DX2 analytically ! ! D52 D(4,11,14,15) -68.7495 calculate D2E/DX2 analytically ! ! D53 D(4,11,14,17) 113.686 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,15) 101.199 calculate D2E/DX2 analytically ! ! D55 D(16,11,14,17) -76.3655 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,10) -0.0158 calculate D2E/DX2 analytically ! ! D57 D(11,14,15,18) -177.4223 calculate D2E/DX2 analytically ! ! D58 D(17,14,15,10) 177.405 calculate D2E/DX2 analytically ! ! D59 D(17,14,15,18) -0.0016 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 -1.749574 1.193696 0.003971 2 6 0 -2.899490 0.417557 -0.661560 3 6 0 -4.205902 0.618977 0.042010 4 6 0 -4.206392 3.316057 0.041525 5 6 0 -2.899391 3.516799 -0.661159 6 6 0 -1.750522 2.740481 0.005992 7 1 0 -5.551628 0.197338 -1.566779 8 1 0 -1.671406 0.854942 1.058035 9 1 0 -2.638829 -0.661577 -0.682773 10 6 0 -5.402486 0.585899 -0.560877 11 6 0 -5.402614 3.348230 -0.562109 12 1 0 -2.638372 4.595837 -0.682535 13 1 0 -1.675951 3.076730 1.061113 14 6 0 -6.565748 2.640610 0.009576 15 6 0 -6.565596 1.293927 0.010325 16 1 0 -5.551354 3.735558 -1.568531 17 1 0 -7.396022 3.238497 0.371569 18 1 0 -7.395735 0.696269 0.373012 19 1 0 -4.121777 3.023366 1.091354 20 1 0 -4.120525 0.912846 1.091429 21 1 0 -2.987605 0.725811 -1.723802 22 1 0 -0.807094 0.861114 -0.479336 23 1 0 -0.806947 3.075349 -0.473585 24 1 0 -2.986604 3.208134 -1.723338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538711 0.000000 3 C 2.522955 1.497429 0.000000 4 C 3.246811 3.256320 2.697080 0.000000 5 C 2.676058 3.099242 3.255578 1.497436 0.000000 6 C 1.546787 2.676140 3.245145 2.522667 1.538720 7 H 4.232683 2.811006 2.139383 3.758020 4.344345 8 H 1.109916 2.157893 2.740740 3.676483 3.398390 9 H 2.168970 1.110372 2.149616 4.336293 4.186548 10 C 3.745963 2.510671 1.340291 3.040936 3.855609 11 C 4.278688 3.855433 3.040707 1.340283 2.510848 12 H 3.582711 4.186483 4.335611 2.149601 1.110365 13 H 2.160737 3.396446 3.671481 2.738607 2.157935 14 C 5.028830 4.339797 3.107559 2.454345 3.828808 15 C 4.817069 3.828810 2.454529 3.107382 4.339713 16 H 4.836048 4.343283 3.757280 2.139436 2.811421 17 H 6.016537 5.407759 4.140936 3.207597 4.622085 18 H 5.680032 4.622146 3.207891 4.140662 5.407588 19 H 3.187074 3.370005 2.624745 1.093146 2.192945 20 H 2.623519 2.192990 1.093128 2.623947 3.367983 21 H 2.176428 1.109568 2.147965 3.363213 2.987743 22 H 1.110164 2.146641 3.447076 4.225313 3.385768 23 H 2.158060 3.387909 4.225222 3.446666 2.146714 24 H 2.927765 2.987019 3.362570 2.148086 1.109552 6 7 8 9 10 6 C 0.000000 7 H 4.836278 0.000000 8 H 2.160627 4.730562 0.000000 9 H 3.582943 3.162847 2.503228 0.000000 10 C 4.277897 1.088606 4.076055 3.034610 0.000000 11 C 3.745648 3.310542 4.771086 4.871511 2.762331 12 H 2.169031 5.349368 4.237794 5.257414 4.871830 13 H 1.109912 5.497053 2.221794 4.235942 4.766776 14 C 4.816263 3.079435 5.314364 5.177305 2.429081 15 C 5.027670 2.172073 5.024290 4.441157 1.476617 16 H 4.232685 3.538221 5.500072 5.348099 3.310268 17 H 5.679202 4.050634 6.238893 6.241242 3.446725 18 H 6.015142 2.722582 5.767354 5.058318 2.203944 19 H 2.623144 4.134801 3.272230 4.350341 3.211126 20 H 3.183604 3.102592 2.450030 2.796788 2.116704 21 H 2.929413 2.622623 3.080206 1.769246 2.683956 22 H 2.158152 4.912609 1.763685 2.390654 4.604348 23 H 1.110164 5.655972 2.832553 4.167033 5.227233 24 H 2.176507 3.958378 3.873409 4.022237 3.750190 11 12 13 14 15 11 C 0.000000 12 H 3.035137 0.000000 13 H 4.073890 2.504845 0.000000 14 C 1.476628 4.441420 5.020563 0.000000 15 C 2.429067 5.177426 5.309535 1.346683 0.000000 16 H 1.088591 3.163942 4.729464 2.172171 3.079453 17 H 2.203967 5.058531 5.763753 1.085293 2.145101 18 H 3.446720 6.241258 6.233459 2.145094 1.085296 19 H 2.116606 2.796397 2.446595 2.699952 3.183054 20 H 3.210770 4.348350 3.264852 3.183504 2.700441 21 H 3.749518 4.022848 3.873372 4.412954 4.016462 22 H 5.226031 4.164496 2.834933 6.047127 5.795467 23 H 4.604613 2.389490 1.763652 5.795363 6.047286 24 H 2.684248 1.769252 3.080300 4.016883 4.413498 16 17 18 19 20 16 H 0.000000 17 H 2.722839 0.000000 18 H 4.050754 2.542229 0.000000 19 H 3.102563 3.359323 4.080465 0.000000 20 H 4.134049 4.081144 3.360064 2.110521 0.000000 21 H 3.956703 5.489837 4.881506 3.806601 3.040397 22 H 5.653033 7.056200 6.645590 4.257878 3.667261 23 H 4.913673 6.645059 7.056123 3.666038 4.255054 24 H 2.622992 4.881857 5.490409 3.040600 3.804871 21 22 23 24 21 H 0.000000 22 H 2.514286 0.000000 23 H 3.440733 2.214242 0.000000 24 H 2.482324 3.436031 2.516032 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305495 0.773199 -0.265772 2 6 0 1.161663 1.549521 0.409952 3 6 0 -0.151000 1.348240 -0.281927 4 6 0 -0.151840 -1.348840 -0.281308 5 6 0 1.161351 -1.549721 0.409699 6 6 0 2.304325 -0.773586 -0.267710 7 1 0 -1.482266 1.770133 1.338782 8 1 0 2.374301 1.111893 -1.320508 9 1 0 1.422645 2.628622 0.428787 10 6 0 -1.342154 1.381504 0.331609 11 6 0 -1.342635 -1.380827 0.332974 12 1 0 1.422407 -2.628792 0.428798 13 1 0 2.369437 -1.109894 -1.323438 14 6 0 -2.510729 -0.673080 -0.228347 15 6 0 -2.510406 0.673603 -0.229162 16 1 0 -1.482442 -1.768087 1.340701 17 1 0 -3.344277 -1.270874 -0.582890 18 1 0 -3.343668 1.271354 -0.584458 19 1 0 -0.076554 -1.056209 -1.331864 20 1 0 -0.075025 1.054311 -1.332051 21 1 0 1.082985 1.241329 1.472953 22 1 0 3.252292 1.105679 0.209093 23 1 0 3.252096 -1.108556 0.203447 24 1 0 1.083656 -1.240995 1.472600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608851 1.1268056 0.8062509 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.356753297455 1.461134960119 -0.502237149655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.195224420602 2.928169613943 0.774697825063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.285349123409 2.547804468559 -0.532764444434 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.286936418180 -2.548937450492 -0.531595261699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.194634957250 -2.928548432056 0.774219384795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.354542529514 -1.461865019664 -0.505899066466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.801076531391 3.345066065013 2.529931967668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.486779114542 2.101173062712 -2.495397682332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.688408637336 4.967374907835 0.810290889462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.536304334942 2.610664916467 0.626649514251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.537211793609 -2.609384037939 0.629230014022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.687960202577 -4.967697278717 0.810311563675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.477587388379 -2.097395565913 -2.500935343768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 38 - 41 -4.744589762249 -1.271937042457 -0.431512606958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 42 - 45 -4.743979035342 1.272925358491 -0.433054281455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -2.801409913301 -3.341200900161 2.533558228642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -6.319767068411 -2.401604251231 -1.101503373802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -6.318617388841 2.402511120923 -1.104465523533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.144667026336 -1.995945609407 -2.516857810887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.141777250942 1.992359838314 -2.517212464354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 51 - 51 2.046545868255 2.345771513399 2.783477524477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 52 - 52 6.145940615476 2.089430738063 0.395128784270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.145571000799 -2.094866667890 0.384459362716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 2.047813929316 -2.345140982769 2.782810312980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.5300442383 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt_fw.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=909862. 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) = 0.621020850650E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 75 RMS=2.19D-01 Max=2.77D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=3.41D-02 Max=3.51D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=6.85D-03 Max=5.82D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=1.23D-03 Max=1.19D-02 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=1.62D-04 Max=9.21D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=2.06D-05 Max=1.64D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 75 RMS=3.23D-06 Max=2.04D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 37 RMS=4.00D-07 Max=1.95D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 3 RMS=5.19D-08 Max=2.87D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=7.30D-09 Max=4.48D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 75.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07357 -1.02962 -0.99939 -0.92653 -0.91299 Alpha occ. eigenvalues -- -0.81067 -0.77101 -0.73068 -0.68740 -0.64708 Alpha occ. eigenvalues -- -0.59542 -0.58430 -0.57628 -0.54911 -0.53315 Alpha occ. eigenvalues -- -0.50104 -0.50010 -0.48273 -0.47656 -0.44529 Alpha occ. eigenvalues -- -0.43842 -0.43545 -0.41917 -0.40371 -0.37080 Alpha occ. eigenvalues -- -0.34529 -0.33306 Alpha virt. eigenvalues -- 0.03744 0.04431 0.06630 0.14496 0.15391 Alpha virt. eigenvalues -- 0.15551 0.15806 0.16942 0.18450 0.19389 Alpha virt. eigenvalues -- 0.20041 0.20886 0.21334 0.21542 0.21995 Alpha virt. eigenvalues -- 0.22195 0.22417 0.22465 0.22813 0.23063 Alpha virt. eigenvalues -- 0.23315 0.23538 0.23895 0.24013 0.24346 Alpha virt. eigenvalues -- 0.24574 0.25211 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07357 -1.02962 -0.99939 -0.92653 -0.91299 1 1 C 1S 0.27629 -0.33028 0.15173 0.29387 0.22613 2 1PX -0.05011 0.01818 -0.05588 0.07745 -0.03845 3 1PY -0.02447 0.03954 0.09645 -0.08103 0.13621 4 1PZ 0.01738 -0.01477 0.02332 -0.02041 0.02908 5 2 C 1S 0.28821 -0.20665 0.35418 -0.10501 0.28481 6 1PX -0.01994 -0.07196 -0.05446 0.15479 0.10119 7 1PY -0.04662 0.03911 0.00479 -0.03583 0.00393 8 1PZ -0.03952 0.02887 -0.03670 -0.00613 -0.02084 9 3 C 1S 0.31462 0.04358 0.37222 -0.30104 -0.11916 10 1PX -0.00836 -0.14672 0.00238 0.01878 0.21315 11 1PY -0.02587 -0.01794 0.03251 -0.01414 0.00427 12 1PZ 0.04606 0.00599 0.07398 -0.05255 -0.01901 13 4 C 1S 0.31466 0.04370 -0.37222 -0.30089 0.11942 14 1PX -0.00832 -0.14675 -0.00248 0.01853 -0.21324 15 1PY 0.02594 0.01801 0.03239 0.01407 0.00433 16 1PZ 0.04602 0.00607 -0.07391 -0.05255 0.01927 17 5 C 1S 0.28825 -0.20660 -0.35414 -0.10529 -0.28466 18 1PX -0.01996 -0.07194 0.05447 0.15464 -0.10126 19 1PY 0.04662 -0.03910 0.00479 0.03582 0.00391 20 1PZ -0.03956 0.02893 0.03674 -0.00621 0.02103 21 6 C 1S 0.27636 -0.33025 -0.15180 0.29354 -0.22638 22 1PX -0.05006 0.01807 0.05590 0.07759 0.03845 23 1PY 0.02446 -0.03955 0.09644 0.08118 0.13610 24 1PZ 0.01752 -0.01493 -0.02329 -0.02032 -0.02892 25 7 H 1S 0.09631 0.08532 0.11128 -0.05004 -0.14240 26 8 H 1S 0.11730 -0.13811 0.07226 0.13105 0.10658 27 9 H 1S 0.10878 -0.08349 0.15623 -0.04489 0.14207 28 10 C 1S 0.27273 0.24853 0.28409 -0.12320 -0.35827 29 1PX 0.04830 -0.06666 0.09921 -0.19246 0.01421 30 1PY -0.05167 -0.07284 0.01232 -0.05485 0.00300 31 1PZ -0.04895 -0.04660 -0.03905 0.00880 0.04516 32 11 C 1S 0.27275 0.24863 -0.28395 -0.12287 0.35845 33 1PX 0.04831 -0.06662 -0.09918 -0.19239 -0.01401 34 1PY 0.05160 0.07281 0.01242 0.05494 0.00288 35 1PZ -0.04907 -0.04669 0.03913 0.00878 -0.04518 36 12 H 1S 0.10879 -0.08348 -0.15620 -0.04503 -0.14201 37 13 H 1S 0.11739 -0.13808 -0.07230 0.13078 -0.10666 38 14 C 1S 0.23478 0.38826 -0.08194 0.33395 0.18626 39 1PX 0.07036 0.05643 -0.04788 -0.07571 0.06714 40 1PY 0.04722 0.09302 0.06470 0.13114 -0.13993 41 1PZ 0.02006 0.02504 -0.01431 -0.01134 0.02785 42 15 C 1S 0.23476 0.38823 0.08206 0.33382 -0.18665 43 1PX 0.07033 0.05636 0.04791 -0.07583 -0.06709 44 1PY -0.04724 -0.09304 0.06467 -0.13122 -0.13977 45 1PZ 0.02013 0.02517 0.01428 -0.01121 -0.02769 46 16 H 1S 0.09630 0.08536 -0.11119 -0.04992 0.14248 47 17 H 1S 0.07062 0.13150 -0.03537 0.14775 0.09348 48 18 H 1S 0.07061 0.13149 0.03541 0.14769 -0.09366 49 19 H 1S 0.13854 0.01310 -0.12712 -0.10835 0.03432 50 20 H 1S 0.13853 0.01304 0.12705 -0.10839 -0.03428 51 21 H 1S 0.12595 -0.08335 0.14118 -0.05190 0.10719 52 22 H 1S 0.10840 -0.14193 0.06505 0.15105 0.11217 53 23 H 1S 0.10841 -0.14191 -0.06511 0.15094 -0.11233 54 24 H 1S 0.12596 -0.08335 -0.14111 -0.05197 -0.10706 6 7 8 9 10 O O O O O Eigenvalues -- -0.81067 -0.77101 -0.73068 -0.68740 -0.64708 1 1 C 1S -0.19929 -0.25061 -0.00420 -0.25815 -0.09678 2 1PX -0.14461 -0.04519 -0.04496 -0.08402 -0.07921 3 1PY 0.14107 -0.13498 -0.03081 -0.11796 -0.04500 4 1PZ 0.10612 -0.00395 -0.10988 0.09837 -0.01097 5 2 C 1S 0.33352 0.00663 -0.10134 0.23708 0.05269 6 1PX -0.01356 -0.21039 -0.08700 -0.06378 -0.07444 7 1PY 0.06105 0.01698 -0.04741 0.09769 0.00831 8 1PZ 0.06594 -0.00485 -0.16836 0.20712 -0.09575 9 3 C 1S -0.06636 0.26409 0.24241 -0.17650 0.13604 10 1PX 0.20711 0.04103 0.08554 0.10310 0.15875 11 1PY 0.03373 0.01966 -0.07189 0.04499 -0.02489 12 1PZ 0.03418 0.01501 -0.22016 0.15905 -0.20663 13 4 C 1S -0.06615 -0.26382 0.24313 0.17581 -0.13614 14 1PX 0.20719 -0.04065 0.08524 -0.10312 -0.15838 15 1PY -0.03382 0.01978 0.07168 0.04463 -0.02455 16 1PZ 0.03406 -0.01534 -0.22047 -0.15858 0.20696 17 5 C 1S 0.33360 -0.00660 -0.10200 -0.23682 -0.05257 18 1PX -0.01368 0.21019 -0.08753 0.06373 0.07438 19 1PY -0.06108 0.01704 0.04750 0.09734 0.00857 20 1PZ 0.06595 0.00433 -0.16864 -0.20719 0.09561 21 6 C 1S -0.19952 0.25051 -0.00418 0.25815 0.09679 22 1PX -0.14468 0.04481 -0.04500 0.08348 0.07881 23 1PY -0.14097 -0.13494 0.03113 -0.11831 -0.04478 24 1PZ 0.10607 0.00340 -0.11010 -0.09918 0.01050 25 7 H 1S -0.08682 -0.07701 -0.23589 0.08293 -0.23984 26 8 H 1S -0.12903 -0.13382 0.05964 -0.20335 -0.04610 27 9 H 1S 0.18145 -0.01790 -0.08797 0.16027 0.01761 28 10 C 1S -0.22004 -0.11153 -0.24875 0.00401 -0.21470 29 1PX -0.05829 0.25822 0.09551 -0.11508 -0.11422 30 1PY -0.01085 0.03083 -0.05104 0.01711 -0.08457 31 1PZ 0.02097 -0.02290 -0.18618 0.12018 -0.22101 32 11 C 1S -0.22011 0.11089 -0.24892 -0.00352 0.21475 33 1PX -0.05813 -0.25814 0.09614 0.11461 0.11418 34 1PY 0.01088 0.03108 0.05075 0.01673 -0.08437 35 1PZ 0.02094 0.02276 -0.18651 -0.11964 0.22137 36 12 H 1S 0.18149 0.01786 -0.08844 -0.15997 -0.01771 37 13 H 1S -0.12908 0.13380 0.05997 0.20362 0.04606 38 14 C 1S 0.17635 0.28406 0.06199 -0.09031 -0.24151 39 1PX -0.14579 -0.00124 -0.09529 0.03743 0.09840 40 1PY 0.12424 -0.20287 0.11384 0.06522 0.16121 41 1PZ -0.05040 0.02172 -0.13102 -0.01305 0.07193 42 15 C 1S 0.17649 -0.28376 0.06269 0.09020 0.24154 43 1PX -0.14583 0.00084 -0.09541 -0.03725 -0.09838 44 1PY -0.12413 -0.20323 -0.11345 0.06557 0.16113 45 1PZ -0.05025 -0.02172 -0.13084 0.01333 -0.07203 46 16 H 1S -0.08689 0.07657 -0.23614 -0.08227 0.24006 47 17 H 1S 0.11428 0.19281 0.05829 -0.08093 -0.23830 48 18 H 1S 0.11437 -0.19259 0.05881 0.08085 0.23831 49 19 H 1S -0.05033 -0.10441 0.26852 0.17066 -0.18837 50 20 H 1S -0.05042 0.10480 0.26812 -0.17124 0.18822 51 21 H 1S 0.17713 0.00514 -0.13690 0.21158 -0.03349 52 22 H 1S -0.11037 -0.15945 -0.06040 -0.15769 -0.09979 53 23 H 1S -0.11063 0.15927 -0.06036 0.15767 0.09949 54 24 H 1S 0.17715 -0.00531 -0.13734 -0.21148 0.03355 11 12 13 14 15 O O O O O Eigenvalues -- -0.59542 -0.58430 -0.57628 -0.54911 -0.53315 1 1 C 1S -0.00051 0.01963 0.04632 0.01354 0.00350 2 1PX -0.00060 0.20869 -0.25902 -0.13510 -0.10479 3 1PY -0.03115 -0.15918 -0.26774 0.00381 -0.00052 4 1PZ 0.26000 0.20379 -0.01536 0.21941 -0.15360 5 2 C 1S 0.01838 -0.05831 -0.00925 0.01238 -0.00542 6 1PX 0.12535 -0.09039 -0.13913 0.16777 -0.17021 7 1PY -0.12681 -0.07644 -0.34944 -0.12956 -0.03372 8 1PZ 0.14661 0.19566 -0.00749 -0.02039 -0.29374 9 3 C 1S -0.03665 0.08644 -0.01196 -0.01419 0.01428 10 1PX -0.09202 -0.13728 0.14967 -0.00837 0.31478 11 1PY -0.15228 0.03658 -0.10061 -0.03816 0.04413 12 1PZ -0.07479 0.13856 0.11646 -0.22537 0.01300 13 4 C 1S -0.03667 0.08652 -0.01176 -0.01431 -0.01438 14 1PX -0.09224 -0.13775 0.14989 -0.00836 -0.31470 15 1PY 0.15223 -0.03636 0.10067 0.03782 0.04415 16 1PZ -0.07507 0.13839 0.11629 -0.22539 -0.01328 17 5 C 1S 0.01817 -0.05851 -0.00919 0.01231 0.00565 18 1PX 0.12590 -0.08951 -0.13946 0.16780 0.17064 19 1PY 0.12680 0.07645 0.34957 0.12930 -0.03374 20 1PZ 0.14597 0.19545 -0.00738 -0.02114 0.29361 21 6 C 1S -0.00024 0.01989 0.04623 0.01353 -0.00350 22 1PX -0.00030 0.20917 -0.25906 -0.13511 0.10466 23 1PY 0.03042 0.15824 0.26821 -0.00416 -0.00001 24 1PZ 0.25974 0.20376 -0.01499 0.21900 0.15339 25 7 H 1S -0.17487 -0.05136 0.10034 0.02988 0.24069 26 8 H 1S -0.17394 -0.15098 -0.03556 -0.14223 0.10122 27 9 H 1S -0.05143 -0.09109 -0.25953 -0.05416 -0.05940 28 10 C 1S -0.04855 -0.03709 -0.00778 0.05451 0.00709 29 1PX -0.01819 0.25504 -0.00934 -0.19856 -0.13406 30 1PY -0.21698 0.09620 -0.03153 0.07353 0.09864 31 1PZ -0.16615 -0.05745 0.18116 -0.06200 0.31334 32 11 C 1S -0.04840 -0.03694 -0.00805 0.05461 -0.00705 33 1PX -0.01810 0.25517 -0.00916 -0.19876 0.13332 34 1PY 0.21676 -0.09636 0.03185 -0.07363 0.09826 35 1PZ -0.16640 -0.05779 0.18080 -0.06154 -0.31399 36 12 H 1S -0.05141 -0.09101 -0.25965 -0.05402 0.05968 37 13 H 1S -0.17357 -0.15100 -0.03496 -0.14166 -0.10153 38 14 C 1S -0.01400 0.00695 0.00064 -0.01292 0.00414 39 1PX 0.30309 -0.25280 -0.04788 -0.06525 0.06623 40 1PY 0.16570 0.00643 0.07149 -0.43435 0.00506 41 1PZ 0.05113 -0.18921 0.07334 -0.02792 -0.04049 42 15 C 1S -0.01380 0.00716 0.00038 -0.01286 -0.00412 43 1PX 0.30286 -0.25303 -0.04771 -0.06508 -0.06579 44 1PY -0.16565 -0.00639 -0.07155 0.43438 0.00594 45 1PZ 0.05128 -0.18923 0.07357 -0.02851 0.04054 46 16 H 1S -0.17479 -0.05152 0.09998 0.03013 -0.24094 47 17 H 1S -0.23415 0.17117 -0.01729 0.20554 -0.02843 48 18 H 1S -0.23391 0.17146 -0.01763 0.20561 0.02850 49 19 H 1S 0.04752 -0.06804 -0.05290 0.15339 -0.01312 50 20 H 1S 0.04744 -0.06823 -0.05293 0.15345 0.01333 51 21 H 1S 0.12074 0.11918 0.06947 0.01093 -0.17483 52 22 H 1S 0.07031 0.16114 -0.19327 -0.00689 -0.11071 53 23 H 1S 0.07006 0.16114 -0.19387 -0.00755 0.11015 54 24 H 1S 0.12034 0.11889 0.06965 0.01053 0.17489 16 17 18 19 20 O O O O O Eigenvalues -- -0.50104 -0.50010 -0.48273 -0.47656 -0.44529 1 1 C 1S -0.01838 -0.07716 0.03514 0.05406 -0.06074 2 1PX 0.19853 0.07364 0.18310 -0.24945 0.05027 3 1PY 0.05747 0.00419 0.00281 0.25777 0.28890 4 1PZ 0.25425 -0.07210 -0.13510 0.15119 -0.16899 5 2 C 1S -0.03724 -0.02274 -0.06037 -0.00996 -0.03475 6 1PX -0.07619 0.10582 -0.18606 0.28938 0.11264 7 1PY -0.00220 0.47835 0.12234 -0.10258 -0.13173 8 1PZ -0.14549 -0.11771 0.00150 -0.23953 0.27968 9 3 C 1S 0.08373 -0.02994 0.02884 -0.01723 -0.02005 10 1PX 0.21055 -0.06817 -0.03811 -0.17394 -0.09957 11 1PY -0.01688 0.13246 0.13551 0.00903 -0.18471 12 1PZ -0.11880 -0.14365 0.27894 0.09095 -0.17007 13 4 C 1S 0.08078 0.03689 -0.02903 -0.01743 -0.02058 14 1PX 0.20350 0.08545 0.03772 -0.17439 -0.09993 15 1PY 0.00580 0.13362 0.13503 -0.00877 0.18490 16 1PZ -0.13112 0.13268 -0.27873 0.09131 -0.16920 17 5 C 1S -0.03892 0.01953 0.06050 -0.00988 -0.03433 18 1PX -0.06610 -0.11128 0.18609 0.28944 0.11272 19 1PY -0.03791 0.47694 0.12239 0.10218 0.13189 20 1PZ -0.15506 0.10501 -0.00183 -0.23963 0.27956 21 6 C 1S -0.02501 0.07534 -0.03502 0.05404 -0.06070 22 1PX 0.20366 -0.05647 -0.18366 -0.24965 0.04864 23 1PY -0.05858 -0.00082 0.00329 -0.25780 -0.28850 24 1PZ 0.24734 0.09404 0.13485 0.15084 -0.17102 25 7 H 1S 0.18973 0.02528 -0.07228 0.04004 0.11916 26 8 H 1S -0.16701 0.01608 0.11881 -0.03792 0.17853 27 9 H 1S -0.03554 0.35407 0.02435 -0.03435 -0.09470 28 10 C 1S -0.02628 0.03648 -0.08404 0.05088 -0.01231 29 1PX -0.06048 -0.05728 0.24368 0.22487 0.06090 30 1PY 0.04326 0.07289 0.10216 0.06322 -0.00196 31 1PZ 0.27601 -0.02954 -0.03444 0.03084 0.16690 32 11 C 1S -0.02278 -0.03854 0.08409 0.05094 -0.01195 33 1PX -0.06521 0.05217 -0.24360 0.22500 0.06053 34 1PY -0.04853 0.06895 0.10243 -0.06299 0.00351 35 1PZ 0.27231 0.05245 0.03381 0.03027 0.16550 36 12 H 1S -0.00558 -0.35575 -0.02431 -0.03403 -0.09453 37 13 H 1S -0.16569 -0.03053 -0.11828 -0.03762 0.17945 38 14 C 1S -0.00796 0.03674 -0.05379 -0.02319 -0.04021 39 1PX -0.07338 -0.06837 0.26024 -0.09391 -0.13775 40 1PY 0.17425 -0.01015 0.03924 0.17617 0.08030 41 1PZ 0.16545 -0.01606 0.13733 -0.10392 0.02375 42 15 C 1S -0.00467 -0.03731 0.05383 -0.02321 -0.04037 43 1PX -0.07963 0.06176 -0.25989 -0.09426 -0.13941 44 1PY -0.17241 -0.02473 0.03964 -0.17624 -0.08023 45 1PZ 0.16348 0.02984 -0.13782 -0.10372 0.02334 46 16 H 1S 0.19108 -0.00924 0.07185 0.03960 0.11800 47 17 H 1S -0.07499 0.06946 -0.23816 -0.00907 0.01824 48 18 H 1S -0.06829 -0.07540 0.23830 -0.00891 0.01930 49 19 H 1S 0.14941 -0.04270 0.19670 -0.09530 0.17669 50 20 H 1S 0.14502 0.05527 -0.19715 -0.09503 0.17764 51 21 H 1S -0.11486 -0.18689 -0.04578 -0.17712 0.22928 52 22 H 1S 0.21606 -0.01416 0.09334 -0.02812 0.01345 53 23 H 1S 0.21363 0.03245 -0.09434 -0.02847 0.01256 54 24 H 1S -0.13030 0.17659 0.04577 -0.17700 0.22952 21 22 23 24 25 O O O O O Eigenvalues -- -0.43842 -0.43545 -0.41917 -0.40371 -0.37080 1 1 C 1S -0.00920 0.04217 -0.00976 0.00275 0.01034 2 1PX 0.23951 -0.13225 0.29117 0.17408 -0.01928 3 1PY -0.01501 -0.36864 -0.04842 0.00409 -0.08523 4 1PZ 0.23837 0.00219 -0.23732 0.29951 0.00704 5 2 C 1S -0.05900 -0.02165 -0.03777 0.01550 -0.01167 6 1PX 0.00685 0.16509 -0.29496 -0.13829 0.07265 7 1PY 0.02232 0.20589 0.07682 0.02497 0.12839 8 1PZ 0.11869 0.11620 0.24196 -0.23253 -0.02471 9 3 C 1S 0.06904 -0.03155 0.01724 0.03175 0.02531 10 1PX 0.04186 -0.14874 0.14171 0.15833 -0.09313 11 1PY 0.02821 0.07903 -0.04525 0.02047 -0.24061 12 1PZ -0.24033 -0.22820 -0.05135 0.18719 0.08938 13 4 C 1S -0.06866 -0.03223 -0.01742 -0.03177 0.02531 14 1PX -0.03935 -0.14899 -0.14225 -0.15827 -0.09301 15 1PY 0.02812 -0.07893 -0.04478 0.01983 0.24066 16 1PZ 0.24397 -0.22556 0.05094 -0.18692 0.08900 17 5 C 1S 0.05931 -0.02110 0.03774 -0.01562 -0.01169 18 1PX -0.01006 0.16448 0.29536 0.13796 0.07260 19 1PY 0.02325 -0.20586 0.07642 0.02486 -0.12840 20 1PZ -0.12112 0.11523 -0.24169 0.23245 -0.02451 21 6 C 1S 0.00896 0.04228 0.00979 -0.00288 0.01033 22 1PX -0.23828 -0.13415 -0.29137 -0.17420 -0.01925 23 1PY -0.01701 0.36879 -0.04805 0.00409 0.08528 24 1PZ -0.23768 -0.00059 0.23702 -0.29935 0.00683 25 7 H 1S 0.17803 0.11837 -0.02226 -0.09229 -0.10578 26 8 H 1S -0.17302 -0.07034 0.18698 -0.23579 -0.02719 27 9 H 1S -0.01024 0.18510 -0.01137 -0.00214 0.12373 28 10 C 1S -0.05261 0.01346 -0.01363 0.01869 -0.02118 29 1PX 0.00913 0.04507 -0.18425 -0.08482 0.12983 30 1PY 0.18909 0.16082 -0.11917 -0.14091 -0.28793 31 1PZ 0.20031 0.08356 -0.00451 -0.07772 0.02418 32 11 C 1S 0.05248 0.01399 0.01365 -0.01871 -0.02116 33 1PX -0.01020 0.04454 0.18444 0.08463 0.12989 34 1PY 0.19058 -0.15855 -0.11935 -0.14102 0.28774 35 1PZ 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0.01546 12 1PZ -0.04966 0.01963 0.04863 0.00082 -0.06594 13 4 C 1S -0.23597 -0.07429 0.17198 -0.07222 -0.18812 14 1PX 0.04291 0.08530 -0.01956 0.01528 0.21978 15 1PY 0.00407 -0.01811 0.00775 -0.02148 -0.01550 16 1PZ 0.04950 0.01947 0.04850 -0.00063 -0.06600 17 5 C 1S 0.10461 -0.13722 -0.26124 0.18720 -0.20285 18 1PX -0.03893 0.06434 0.03435 0.04470 -0.11022 19 1PY -0.01584 0.01398 0.03130 -0.01726 0.07325 20 1PZ -0.00483 -0.17836 -0.13100 0.08905 -0.00584 21 6 C 1S -0.07223 -0.27774 0.01609 -0.32043 0.23280 22 1PX 0.00207 -0.11558 -0.02193 -0.14963 0.06311 23 1PY 0.01558 0.14741 -0.01983 0.05439 -0.14766 24 1PZ 0.03970 0.11856 0.03452 0.03875 -0.01845 25 7 H 1S 0.18531 -0.09473 -0.18331 -0.07800 -0.13200 26 8 H 1S -0.07902 0.28953 0.01348 -0.25468 -0.19133 27 9 H 1S 0.07189 0.07341 0.17503 0.14332 0.20051 28 10 C 1S -0.12651 0.09338 0.04730 -0.02601 0.23869 29 1PX -0.15277 0.09210 -0.20568 -0.03347 0.18108 30 1PY -0.13729 0.01278 0.04189 0.06044 0.00323 31 1PZ -0.07240 0.03354 0.12495 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0.01785 -0.00398 19 1PY 0.02590 0.04957 0.03750 -0.04015 20 1PZ -0.16575 -0.06222 -0.09454 0.11162 21 6 C 1S -0.23723 0.02895 0.01085 0.01442 22 1PX -0.13636 -0.02017 0.00481 0.00714 23 1PY 0.00354 -0.04688 -0.01212 0.01477 24 1PZ 0.16346 0.06015 0.00674 -0.02900 25 7 H 1S 0.07357 0.20326 0.35267 0.27738 26 8 H 1S -0.27670 -0.00929 -0.01591 0.01359 27 9 H 1S -0.13676 -0.16057 0.09660 0.09858 28 10 C 1S 0.06160 -0.30612 -0.18279 -0.12306 29 1PX 0.09470 -0.09823 -0.01405 0.02363 30 1PY -0.05062 0.00715 -0.10007 -0.09506 31 1PZ -0.10756 -0.00091 -0.27045 -0.23463 32 11 C 1S -0.06311 0.30632 -0.18257 0.12280 33 1PX -0.09578 0.09822 -0.01391 -0.02363 34 1PY -0.05034 0.00702 0.09987 -0.09470 35 1PZ 0.10768 0.00113 -0.27094 0.23465 36 12 H 1S 0.13619 0.16065 0.09678 -0.09854 37 13 H 1S 0.27806 0.00941 -0.01654 -0.01351 38 14 C 1S -0.02296 0.11218 -0.05933 0.08510 39 1PX 0.11903 -0.26722 0.01650 -0.00098 40 1PY 0.06177 -0.00945 0.03553 0.05598 41 1PZ 0.01936 -0.10781 0.03140 -0.04337 42 15 C 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0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 21 H 1S 0.85420 52 22 H 1S 0.00000 0.87533 53 23 H 1S 0.00000 0.00000 0.87533 54 24 H 1S 0.00000 0.00000 0.00000 0.85418 Gross orbital populations: 1 1 1 C 1S 1.08848 2 1PX 1.05414 3 1PY 0.98815 4 1PZ 1.11844 5 2 C 1S 1.08219 6 1PX 0.99065 7 1PY 1.09677 8 1PZ 1.09759 9 3 C 1S 1.11284 10 1PX 0.95417 11 1PY 0.97684 12 1PZ 1.05959 13 4 C 1S 1.11285 14 1PX 0.95417 15 1PY 0.97684 16 1PZ 1.05968 17 5 C 1S 1.08219 18 1PX 0.99062 19 1PY 1.09680 20 1PZ 1.09757 21 6 C 1S 1.08848 22 1PX 1.05432 23 1PY 0.98812 24 1PZ 1.11825 25 7 H 1S 0.85014 26 8 H 1S 0.87116 27 9 H 1S 0.86107 28 10 C 1S 1.10421 29 1PX 0.98725 30 1PY 1.04244 31 1PZ 1.07565 32 11 C 1S 1.10421 33 1PX 0.98728 34 1PY 1.04235 35 1PZ 1.07561 36 12 H 1S 0.86107 37 13 H 1S 0.87115 38 14 C 1S 1.10835 39 1PX 1.03103 40 1PY 0.99456 41 1PZ 1.01161 42 15 C 1S 1.10835 43 1PX 1.03100 44 1PY 0.99455 45 1PZ 1.01159 46 16 H 1S 0.85014 47 17 H 1S 0.85539 48 18 H 1S 0.85540 49 19 H 1S 0.85786 50 20 H 1S 0.85783 51 21 H 1S 0.85420 52 22 H 1S 0.87533 53 23 H 1S 0.87533 54 24 H 1S 0.85418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267199 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.103429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.267174 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249182 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.850141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871159 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209547 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861071 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.871145 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.145545 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.145484 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850138 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855389 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855396 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857858 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857833 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854204 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875326 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875334 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854184 Mulliken charges: 1 1 C -0.249210 2 C -0.267199 3 C -0.103429 4 C -0.103531 5 C -0.267174 6 C -0.249182 7 H 0.149859 8 H 0.128841 9 H 0.138933 10 C -0.209547 11 C -0.209453 12 H 0.138929 13 H 0.128855 14 C -0.145545 15 C -0.145484 16 H 0.149862 17 H 0.144611 18 H 0.144604 19 H 0.142142 20 H 0.142167 21 H 0.145796 22 H 0.124674 23 H 0.124666 24 H 0.145816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004305 2 C 0.017530 3 C 0.038738 4 C 0.038611 5 C 0.017571 6 C 0.004339 10 C -0.059688 11 C -0.059591 14 C -0.000934 15 C -0.000880 APT charges: 1 1 C -0.223370 2 C -0.279505 3 C -0.031425 4 C -0.031571 5 C -0.279502 6 C -0.223355 7 H 0.152964 8 H 0.120239 9 H 0.132086 10 C -0.256818 11 C -0.256668 12 H 0.132089 13 H 0.120235 14 C -0.148556 15 C -0.148404 16 H 0.152975 17 H 0.168349 18 H 0.168333 19 H 0.125627 20 H 0.125652 21 H 0.126024 22 H 0.114258 23 H 0.114272 24 H 0.126081 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011127 2 C -0.021395 3 C 0.094227 4 C 0.094056 5 C -0.021332 6 C 0.011152 10 C -0.103854 11 C -0.103693 14 C 0.019793 15 C 0.019929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2686 Y= 0.0002 Z= 0.1522 Tot= 1.2777 N-N= 3.005300442383D+02 E-N=-5.330335020419D+02 KE=-3.474474953361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.073571 -1.121778 2 O -1.029616 -1.065741 3 O -0.999387 -1.044202 4 O -0.926534 -0.952974 5 O -0.912991 -0.946529 6 O -0.810668 -0.841552 7 O -0.771011 -0.797026 8 O -0.730678 -0.774384 9 O -0.687403 -0.736618 10 O -0.647083 -0.689463 11 O -0.595419 -0.610438 12 O -0.584304 -0.586483 13 O -0.576282 -0.592902 14 O -0.549105 -0.542960 15 O -0.533152 -0.541209 16 O -0.501039 -0.528387 17 O -0.500095 -0.539994 18 O -0.482729 -0.502310 19 O -0.476563 -0.467612 20 O -0.445292 -0.482374 21 O -0.438417 -0.484468 22 O -0.435451 -0.458924 23 O -0.419168 -0.435523 24 O -0.403707 -0.451648 25 O -0.370802 -0.405248 26 O -0.345291 -0.392289 27 O -0.333058 -0.379341 28 V 0.037442 -0.281966 29 V 0.044311 -0.289050 30 V 0.066303 -0.268705 31 V 0.144961 -0.210311 32 V 0.153909 -0.211145 33 V 0.155508 -0.221247 34 V 0.158056 -0.194019 35 V 0.169422 -0.220334 36 V 0.184498 -0.213094 37 V 0.193890 -0.185871 38 V 0.200410 -0.248546 39 V 0.208856 -0.248034 40 V 0.213338 -0.234233 41 V 0.215417 -0.252779 42 V 0.219952 -0.238240 43 V 0.221946 -0.225547 44 V 0.224172 -0.222016 45 V 0.224655 -0.246323 46 V 0.228133 -0.215956 47 V 0.230628 -0.250031 48 V 0.233148 -0.246032 49 V 0.235378 -0.257985 50 V 0.238952 -0.229733 51 V 0.240129 -0.247212 52 V 0.243460 -0.223184 53 V 0.245737 -0.236165 54 V 0.252111 -0.234241 Total kinetic energy from orbitals=-3.474474953361D+01 Exact polarizability: 99.868 -0.008 73.969 -8.498 -0.003 51.502 Approx polarizability: 68.989 -0.010 50.323 -9.213 -0.003 40.166 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 --- -72.3068 -0.2803 -0.1361 -0.0073 3.1238 3.4679 Low frequencies --- 4.6504 112.9241 165.1965 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.2373279 8.8442584 7.2018516 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 -- -72.3068 112.9241 165.1965 Red. masses -- 1.8471 2.5816 2.2132 Frc consts -- 0.0057 0.0194 0.0356 IR Inten -- 0.1066 0.7954 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.15 0.05 0.01 0.01 -0.05 0.00 -0.10 2 6 -0.01 0.01 0.02 0.07 0.10 -0.06 0.02 -0.06 0.08 3 6 0.03 -0.04 -0.03 0.06 0.07 -0.04 0.00 0.06 0.08 4 6 -0.03 -0.04 0.03 -0.06 0.07 0.04 0.00 -0.06 0.08 5 6 0.01 0.01 -0.02 -0.07 0.10 0.06 0.02 0.06 0.08 6 6 -0.07 0.03 -0.15 -0.05 0.01 -0.01 -0.05 0.00 -0.10 7 1 -0.02 0.09 -0.10 0.17 -0.37 0.16 -0.04 -0.24 0.13 8 1 0.34 0.20 0.22 0.15 0.01 0.01 -0.22 0.01 -0.11 9 1 -0.04 0.02 0.00 0.10 0.09 -0.18 0.04 -0.07 0.25 10 6 0.01 0.01 -0.07 0.10 -0.14 0.05 0.00 -0.05 0.07 11 6 -0.01 0.01 0.07 -0.10 -0.14 -0.05 0.00 0.05 0.07 12 1 0.04 0.02 0.00 -0.10 0.09 0.18 0.04 0.08 0.25 13 1 -0.34 0.21 -0.22 -0.15 0.01 -0.01 -0.22 -0.01 -0.11 14 6 -0.01 -0.01 0.04 -0.06 -0.05 -0.03 0.04 0.00 -0.11 15 6 0.01 -0.01 -0.04 0.06 -0.05 0.03 0.04 0.00 -0.11 16 1 0.02 0.09 0.10 -0.17 -0.37 -0.16 -0.04 0.24 0.13 17 1 -0.01 -0.03 0.08 -0.10 0.03 -0.05 0.12 -0.02 -0.25 18 1 0.01 -0.03 -0.08 0.10 0.03 0.05 0.12 0.02 -0.25 19 1 -0.08 -0.12 0.00 -0.03 0.28 0.10 0.00 -0.21 0.03 20 1 0.08 -0.12 0.00 0.03 0.28 -0.10 0.00 0.21 0.03 21 1 -0.07 0.05 0.03 0.08 0.21 -0.03 0.05 -0.23 0.04 22 1 -0.01 -0.14 0.43 0.05 -0.06 0.08 0.01 0.01 -0.25 23 1 0.01 -0.14 -0.43 -0.05 -0.06 -0.08 0.01 -0.01 -0.25 24 1 0.07 0.05 -0.03 -0.08 0.21 0.03 0.05 0.23 0.04 4 5 6 A A A Frequencies -- 179.8328 218.1597 260.5171 Red. masses -- 2.1856 2.2534 2.1566 Frc consts -- 0.0416 0.0632 0.0862 IR Inten -- 1.1809 0.1445 3.9439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.04 0.00 0.05 -0.04 0.00 -0.03 2 6 -0.03 -0.07 0.06 -0.01 0.12 -0.05 0.03 0.12 -0.03 3 6 0.01 0.14 -0.09 -0.02 0.14 -0.05 -0.01 0.00 0.11 4 6 -0.01 0.14 0.09 -0.01 -0.14 -0.05 0.00 0.01 0.12 5 6 0.03 -0.07 -0.06 -0.01 -0.13 -0.05 0.04 -0.13 -0.02 6 6 0.03 -0.01 -0.01 -0.04 0.00 0.06 -0.04 -0.01 -0.03 7 1 0.02 -0.20 -0.01 0.11 -0.35 0.17 -0.17 0.25 -0.05 8 1 -0.08 0.00 0.01 0.04 -0.03 0.05 -0.07 -0.03 -0.04 9 1 0.03 -0.09 0.31 0.05 0.11 -0.18 0.04 0.13 -0.27 10 6 0.00 -0.01 -0.09 0.04 -0.08 0.06 -0.04 0.08 0.04 11 6 0.00 -0.01 0.09 0.04 0.08 0.06 -0.04 -0.08 0.04 12 1 -0.03 -0.09 -0.31 0.05 -0.12 -0.18 0.04 -0.13 -0.26 13 1 0.08 0.00 -0.01 0.05 0.03 0.05 -0.08 0.03 -0.05 14 6 -0.01 -0.02 0.09 0.02 0.00 0.00 0.06 0.00 -0.07 15 6 0.01 -0.02 -0.09 0.02 0.00 0.00 0.05 0.00 -0.06 16 1 -0.02 -0.20 0.01 0.11 0.35 0.17 -0.17 -0.26 -0.06 17 1 -0.03 -0.04 0.17 0.07 -0.03 -0.06 0.09 0.03 -0.20 18 1 0.03 -0.04 -0.17 0.07 0.03 -0.06 0.08 -0.03 -0.19 19 1 -0.05 0.37 0.15 -0.04 -0.35 -0.10 -0.01 0.22 0.16 20 1 0.05 0.37 -0.15 -0.04 0.35 -0.11 -0.02 -0.20 0.16 21 1 -0.15 -0.29 -0.01 -0.04 0.25 -0.02 0.14 0.33 0.04 22 1 -0.02 0.01 -0.02 -0.05 -0.03 0.11 -0.01 -0.02 -0.07 23 1 0.02 0.01 0.02 -0.05 0.03 0.11 0.00 0.02 -0.09 24 1 0.15 -0.28 0.01 -0.04 -0.26 -0.02 0.15 -0.33 0.04 7 8 9 A A A Frequencies -- 261.6653 321.6164 360.1757 Red. masses -- 2.9794 3.4777 2.8862 Frc consts -- 0.1202 0.2119 0.2206 IR Inten -- 0.0177 0.8731 0.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.06 -0.10 0.00 -0.01 -0.01 -0.12 0.03 2 6 -0.09 -0.05 -0.11 -0.02 0.04 0.08 0.06 0.06 0.01 3 6 -0.13 0.07 -0.08 0.04 0.19 -0.07 -0.02 0.11 0.14 4 6 0.13 0.07 0.07 0.04 -0.19 -0.07 0.02 0.11 -0.14 5 6 0.09 -0.04 0.11 -0.02 -0.04 0.08 -0.06 0.06 -0.01 6 6 0.02 -0.10 -0.06 -0.10 0.00 -0.01 0.01 -0.12 -0.03 7 1 0.05 -0.08 0.13 0.01 0.33 -0.15 -0.28 0.05 -0.03 8 1 0.20 -0.04 0.09 -0.21 -0.01 -0.02 0.01 -0.13 0.02 9 1 -0.02 -0.06 -0.15 0.09 0.01 0.29 0.19 0.04 -0.21 10 6 -0.06 0.03 0.07 0.03 0.18 -0.09 -0.10 0.04 0.00 11 6 0.06 0.04 -0.07 0.03 -0.18 -0.09 0.10 0.04 0.00 12 1 0.02 -0.05 0.17 0.09 -0.01 0.29 -0.19 0.04 0.22 13 1 -0.20 -0.04 -0.09 -0.21 0.01 -0.02 -0.01 -0.13 -0.02 14 6 0.07 0.04 -0.10 0.07 0.00 0.07 0.01 -0.09 0.10 15 6 -0.08 0.04 0.10 0.07 0.00 0.07 -0.01 -0.09 -0.10 16 1 -0.04 -0.06 -0.12 0.01 -0.33 -0.15 0.28 0.05 0.03 17 1 0.14 0.01 -0.21 -0.04 0.08 0.19 0.00 -0.16 0.24 18 1 -0.15 0.01 0.23 -0.04 -0.07 0.19 0.00 -0.16 -0.24 19 1 0.22 0.19 0.10 0.09 -0.14 -0.05 0.01 0.12 -0.12 20 1 -0.22 0.21 -0.11 0.09 0.14 -0.05 -0.01 0.12 0.12 21 1 -0.15 0.01 -0.09 -0.13 -0.13 0.03 0.13 0.26 0.07 22 1 -0.11 -0.14 0.28 -0.04 -0.01 -0.12 0.01 -0.17 0.03 23 1 0.11 -0.14 -0.28 -0.04 0.01 -0.12 -0.01 -0.17 -0.03 24 1 0.14 0.04 0.09 -0.13 0.13 0.03 -0.13 0.26 -0.07 10 11 12 A A A Frequencies -- 446.0240 475.1580 491.2164 Red. masses -- 2.8293 3.8464 2.4887 Frc consts -- 0.3316 0.5117 0.3538 IR Inten -- 0.3560 1.9538 0.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.01 0.15 0.01 -0.03 -0.04 0.01 0.01 2 6 -0.03 -0.09 -0.10 0.13 0.03 0.01 -0.07 -0.02 -0.03 3 6 -0.10 0.09 -0.01 0.01 0.15 0.10 -0.05 -0.08 0.02 4 6 -0.10 -0.09 -0.01 0.01 -0.15 0.10 0.05 -0.08 -0.02 5 6 -0.03 0.09 -0.10 0.13 -0.03 0.01 0.07 -0.02 0.03 6 6 0.10 0.00 0.01 0.15 -0.01 -0.03 0.04 0.01 -0.01 7 1 -0.07 0.14 0.08 -0.22 -0.07 -0.06 0.00 -0.28 0.16 8 1 0.32 0.05 0.05 0.15 0.01 -0.02 -0.01 0.02 0.01 9 1 -0.01 -0.10 0.05 0.20 0.01 0.01 -0.13 0.01 -0.16 10 6 -0.05 0.13 0.10 -0.11 0.01 -0.09 0.00 -0.04 0.08 11 6 -0.05 -0.13 0.10 -0.11 -0.01 -0.09 0.00 -0.04 -0.08 12 1 -0.01 0.10 0.05 0.20 -0.01 0.01 0.13 0.01 0.16 13 1 0.32 -0.05 0.05 0.15 -0.01 -0.02 0.01 0.02 -0.01 14 6 0.07 0.00 -0.01 -0.19 0.00 -0.01 -0.04 0.12 0.16 15 6 0.07 0.00 -0.01 -0.19 0.00 -0.01 0.04 0.12 -0.16 16 1 -0.07 -0.14 0.08 -0.22 0.07 -0.06 0.00 -0.29 -0.16 17 1 0.13 0.05 -0.25 -0.28 -0.01 0.21 -0.19 0.16 0.43 18 1 0.13 -0.05 -0.25 -0.28 0.01 0.21 0.19 0.16 -0.43 19 1 -0.22 -0.09 -0.01 0.06 -0.25 0.07 0.12 0.02 0.01 20 1 -0.22 0.09 -0.01 0.06 0.25 0.07 -0.12 0.02 -0.01 21 1 -0.07 -0.22 -0.13 0.18 0.00 0.00 -0.02 0.11 0.01 22 1 -0.01 0.00 0.24 0.14 0.01 -0.02 -0.07 0.05 0.05 23 1 0.00 0.00 0.24 0.14 -0.01 -0.02 0.07 0.05 -0.05 24 1 -0.07 0.22 -0.13 0.18 0.00 0.00 0.02 0.11 -0.01 13 14 15 A A A Frequencies -- 546.8619 645.0869 749.1041 Red. masses -- 2.5671 2.7005 1.3266 Frc consts -- 0.4523 0.6621 0.4386 IR Inten -- 5.2335 0.3959 34.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.09 -0.09 0.05 0.02 -0.01 0.05 -0.02 0.07 2 6 0.07 -0.07 -0.10 0.05 -0.01 0.03 0.00 -0.05 0.01 3 6 -0.04 0.02 0.05 0.02 -0.05 0.03 -0.02 -0.01 -0.02 4 6 0.04 0.02 -0.05 -0.02 -0.05 -0.03 -0.02 0.01 -0.02 5 6 -0.07 -0.07 0.10 -0.05 -0.01 -0.03 0.00 0.05 0.00 6 6 -0.16 0.09 0.09 -0.05 0.02 0.01 0.05 0.02 0.07 7 1 -0.12 0.00 0.04 0.03 -0.39 0.05 0.04 -0.06 0.05 8 1 0.36 0.06 -0.07 0.00 0.01 -0.02 -0.35 -0.21 -0.05 9 1 -0.02 -0.07 0.19 -0.01 0.02 -0.11 -0.02 -0.03 -0.23 10 6 -0.05 0.02 0.05 -0.06 -0.05 -0.11 -0.02 0.05 0.00 11 6 0.05 0.02 -0.05 0.06 -0.05 0.11 -0.02 -0.05 0.00 12 1 0.02 -0.07 -0.19 0.01 0.02 0.11 -0.02 0.03 -0.23 13 1 -0.36 0.07 0.07 -0.01 0.01 0.02 -0.35 0.21 -0.05 14 6 0.00 -0.02 0.04 0.19 0.10 0.02 0.00 0.00 0.01 15 6 0.00 -0.02 -0.04 -0.19 0.10 -0.02 0.01 0.00 0.01 16 1 0.12 0.00 -0.04 -0.03 -0.39 -0.05 0.04 0.06 0.05 17 1 -0.01 -0.06 0.12 0.34 -0.04 -0.16 0.00 0.03 -0.06 18 1 0.01 -0.06 -0.12 -0.34 -0.04 0.16 0.00 -0.03 -0.06 19 1 0.12 0.03 -0.03 -0.10 0.22 0.04 -0.06 -0.17 -0.07 20 1 -0.12 0.03 0.03 0.10 0.22 -0.04 -0.06 0.17 -0.07 21 1 0.12 -0.38 -0.17 0.14 0.11 0.06 -0.01 0.17 0.05 22 1 0.12 0.00 0.05 0.09 -0.01 -0.07 0.15 0.22 -0.34 23 1 -0.12 0.00 -0.05 -0.09 -0.01 0.07 0.14 -0.22 -0.34 24 1 -0.12 -0.38 0.17 -0.14 0.11 -0.06 -0.01 -0.17 0.05 16 17 18 A A A Frequencies -- 781.1589 830.1863 843.6487 Red. masses -- 1.4939 1.4520 1.8117 Frc consts -- 0.5371 0.5896 0.7597 IR Inten -- 14.7491 54.3059 27.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 -0.03 -0.03 -0.03 -0.03 -0.05 -0.01 2 6 0.01 0.08 -0.01 0.02 -0.04 0.04 0.00 0.11 -0.03 3 6 -0.01 0.03 -0.04 0.03 -0.02 0.00 0.00 0.04 0.00 4 6 -0.01 -0.03 -0.04 0.03 0.02 0.00 0.00 0.04 0.00 5 6 0.01 -0.08 -0.01 0.02 0.04 0.04 0.00 0.11 0.03 6 6 0.05 -0.04 0.02 -0.03 0.03 -0.03 0.03 -0.05 0.01 7 1 0.02 0.17 -0.06 0.13 -0.03 0.01 -0.07 0.04 -0.05 8 1 -0.13 -0.10 -0.04 0.10 0.10 0.03 0.06 -0.08 -0.01 9 1 0.01 0.05 0.26 0.05 -0.03 -0.14 0.13 0.04 0.36 10 6 0.01 -0.05 0.02 0.00 0.04 -0.04 0.00 -0.10 0.01 11 6 0.01 0.05 0.02 0.00 -0.04 -0.04 0.00 -0.10 -0.01 12 1 0.01 -0.05 0.26 0.05 0.03 -0.14 -0.13 0.04 -0.36 13 1 -0.13 0.10 -0.04 0.10 -0.11 0.03 -0.06 -0.08 0.01 14 6 -0.06 0.00 0.04 -0.06 0.00 0.08 0.06 0.06 0.03 15 6 -0.06 0.00 0.04 -0.06 0.00 0.08 -0.06 0.06 -0.03 16 1 0.02 -0.17 -0.06 0.13 0.03 0.01 0.07 0.04 0.05 17 1 0.17 -0.07 -0.37 0.19 0.00 -0.53 0.06 0.06 0.00 18 1 0.17 0.06 -0.37 0.19 0.00 -0.53 -0.06 0.06 0.00 19 1 0.01 0.28 0.05 0.09 -0.16 -0.04 -0.04 -0.41 -0.12 20 1 0.01 -0.28 0.05 0.09 0.16 -0.04 0.03 -0.41 0.12 21 1 -0.11 -0.16 -0.08 0.09 0.12 0.07 -0.12 -0.25 -0.11 22 1 0.10 0.13 -0.17 -0.05 -0.13 0.12 -0.06 -0.08 0.08 23 1 0.10 -0.12 -0.17 -0.05 0.13 0.12 0.06 -0.09 -0.09 24 1 -0.11 0.16 -0.08 0.09 -0.12 0.08 0.12 -0.25 0.11 19 20 21 A A A Frequencies -- 886.9776 930.4596 944.1483 Red. masses -- 2.1728 1.7007 1.5701 Frc consts -- 1.0072 0.8675 0.8247 IR Inten -- 3.7249 1.9928 68.4478 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.04 -0.10 0.00 -0.08 -0.01 -0.02 0.00 2 6 -0.03 0.11 0.03 -0.02 0.00 -0.02 0.01 0.06 0.00 3 6 -0.01 -0.09 0.01 0.04 -0.02 0.06 0.00 -0.04 0.00 4 6 -0.01 0.09 0.01 -0.04 -0.02 -0.06 0.00 -0.04 0.00 5 6 -0.03 -0.11 0.03 0.02 0.00 0.02 -0.01 0.06 0.00 6 6 0.06 -0.11 -0.04 0.10 0.00 0.08 0.01 -0.02 0.00 7 1 0.12 -0.35 0.17 -0.05 -0.06 -0.01 0.20 -0.50 0.25 8 1 0.05 0.08 -0.02 0.28 0.01 -0.03 0.01 -0.05 0.00 9 1 -0.32 0.16 0.23 -0.05 0.01 0.02 -0.01 0.04 0.17 10 6 -0.03 0.10 -0.03 0.01 0.02 -0.04 -0.01 0.12 -0.02 11 6 -0.03 -0.10 -0.03 -0.01 0.02 0.04 0.01 0.12 0.02 12 1 -0.32 -0.16 0.23 0.05 0.01 -0.03 0.01 0.04 -0.17 13 1 0.05 -0.08 -0.02 -0.28 0.01 0.03 -0.01 -0.05 0.00 14 6 0.02 -0.01 0.01 -0.06 0.00 0.04 -0.01 -0.04 -0.04 15 6 0.02 0.01 0.01 0.06 0.00 -0.04 0.01 -0.04 0.04 16 1 0.12 0.35 0.17 0.05 -0.06 0.01 -0.20 -0.50 -0.25 17 1 -0.04 0.09 -0.03 0.10 0.03 -0.36 -0.04 -0.11 0.16 18 1 -0.04 -0.09 -0.03 -0.10 0.03 0.36 0.04 -0.11 -0.16 19 1 0.01 -0.23 -0.07 -0.07 0.17 0.00 -0.01 -0.16 -0.04 20 1 0.01 0.23 -0.07 0.07 0.17 0.00 0.01 -0.16 0.04 21 1 0.05 -0.10 -0.03 0.15 -0.08 -0.02 -0.01 -0.10 -0.04 22 1 0.04 0.07 -0.01 -0.28 0.03 0.32 -0.01 -0.06 0.02 23 1 0.04 -0.07 -0.01 0.28 0.03 -0.32 0.01 -0.06 -0.02 24 1 0.05 0.10 -0.03 -0.15 -0.08 0.02 0.01 -0.10 0.04 22 23 24 A A A Frequencies -- 956.1672 960.8671 989.9484 Red. masses -- 1.3101 1.4818 1.8506 Frc consts -- 0.7057 0.8061 1.0685 IR Inten -- 17.8988 8.8646 1.3159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.03 -0.05 0.00 -0.05 0.08 0.05 -0.07 2 6 0.04 0.00 -0.04 0.00 0.01 0.01 -0.07 -0.03 0.10 3 6 0.01 0.01 0.01 0.02 -0.02 0.02 -0.03 0.08 -0.04 4 6 0.01 -0.01 0.01 -0.02 -0.02 -0.02 -0.03 -0.08 -0.04 5 6 0.04 0.00 -0.04 0.00 0.01 -0.01 -0.07 0.04 0.10 6 6 -0.04 0.05 0.03 0.05 0.00 0.05 0.07 -0.05 -0.07 7 1 0.11 -0.45 0.20 0.06 0.18 -0.08 0.06 -0.14 0.06 8 1 -0.02 -0.10 0.00 0.15 0.01 -0.02 0.02 0.27 0.02 9 1 0.17 -0.04 0.08 -0.01 0.01 0.01 -0.09 0.00 -0.23 10 6 -0.01 0.07 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 11 6 -0.01 -0.07 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 12 1 0.17 0.04 0.08 0.02 0.01 -0.01 -0.09 0.00 -0.23 13 1 -0.02 0.10 0.00 -0.15 0.01 0.02 0.02 -0.27 0.02 14 6 -0.01 -0.01 0.00 0.07 0.01 -0.10 0.01 0.00 0.00 15 6 -0.01 0.01 0.00 -0.07 0.01 0.10 0.01 0.00 0.00 16 1 0.11 0.45 0.20 -0.06 0.18 0.08 0.06 0.14 0.06 17 1 -0.04 0.04 -0.01 -0.20 0.00 0.52 0.00 0.00 0.03 18 1 -0.04 -0.04 -0.01 0.20 0.00 -0.52 0.00 0.00 0.03 19 1 0.00 0.40 0.11 -0.07 0.21 0.04 0.09 0.43 0.11 20 1 0.00 -0.40 0.11 0.07 0.21 -0.04 0.08 -0.42 0.11 21 1 -0.03 -0.08 -0.05 0.11 -0.02 0.01 -0.04 0.27 0.15 22 1 -0.01 -0.05 -0.01 -0.13 0.00 0.15 0.03 0.05 0.00 23 1 -0.01 0.05 -0.01 0.13 0.00 -0.15 0.03 -0.05 0.00 24 1 -0.03 0.08 -0.05 -0.11 -0.02 -0.01 -0.04 -0.27 0.15 25 26 27 A A A Frequencies -- 999.8233 1086.3993 1099.9129 Red. masses -- 1.5780 1.8434 1.8221 Frc consts -- 0.9294 1.2819 1.2988 IR Inten -- 5.9567 0.7145 1.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.04 -0.02 0.02 0.01 0.09 -0.04 -0.06 2 6 0.00 0.10 -0.02 -0.05 -0.04 -0.05 -0.08 0.03 0.08 3 6 -0.01 -0.10 0.01 0.03 0.06 0.08 -0.05 0.03 -0.01 4 6 0.01 -0.10 0.00 0.03 -0.06 0.08 0.05 0.03 0.01 5 6 0.00 0.10 0.02 -0.05 0.04 -0.05 0.08 0.03 -0.08 6 6 -0.03 -0.04 -0.04 -0.02 -0.02 0.01 -0.09 -0.04 0.06 7 1 -0.05 0.18 -0.06 -0.19 -0.11 -0.07 -0.06 -0.07 -0.02 8 1 -0.10 -0.12 0.00 0.06 -0.26 -0.07 0.15 -0.18 -0.08 9 1 -0.12 0.09 0.25 -0.29 0.04 -0.09 -0.42 0.11 -0.04 10 6 -0.01 0.01 0.02 -0.01 -0.06 -0.09 -0.04 -0.02 -0.04 11 6 0.01 0.01 -0.02 -0.01 0.06 -0.09 0.04 -0.02 0.04 12 1 0.12 0.09 -0.25 -0.29 -0.04 -0.09 0.42 0.11 0.04 13 1 0.10 -0.12 0.00 0.06 0.26 -0.07 -0.15 -0.18 0.08 14 6 -0.02 0.00 0.02 0.06 0.02 0.07 -0.04 0.01 -0.03 15 6 0.02 0.00 -0.02 0.06 -0.02 0.07 0.04 0.01 0.03 16 1 0.05 0.18 0.06 -0.19 0.11 -0.07 0.06 -0.07 0.02 17 1 0.02 0.00 -0.07 0.05 0.13 -0.11 -0.19 0.26 -0.07 18 1 -0.02 0.00 0.07 0.05 -0.13 -0.11 0.19 0.26 0.07 19 1 0.09 0.47 0.15 0.15 0.07 0.10 -0.14 -0.09 -0.04 20 1 -0.09 0.48 -0.15 0.15 -0.07 0.10 0.14 -0.09 0.04 21 1 -0.06 -0.15 -0.08 0.21 -0.12 -0.04 0.15 0.02 0.07 22 1 0.10 -0.10 -0.09 -0.15 0.29 0.06 0.09 -0.17 -0.03 23 1 -0.10 -0.10 0.09 -0.14 -0.29 0.06 -0.09 -0.17 0.03 24 1 0.06 -0.15 0.08 0.21 0.12 -0.04 -0.15 0.02 -0.07 28 29 30 A A A Frequencies -- 1112.8952 1113.1634 1141.5650 Red. masses -- 1.8962 1.5566 1.3262 Frc consts -- 1.3837 1.1364 1.0183 IR Inten -- 1.4856 1.0892 2.2670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.03 -0.02 0.01 0.01 -0.08 2 6 0.00 -0.02 -0.09 -0.01 0.03 0.01 0.00 0.02 0.04 3 6 0.02 0.01 0.08 -0.03 -0.04 0.01 -0.04 -0.05 -0.02 4 6 -0.02 0.01 -0.08 -0.03 0.04 0.01 0.03 -0.05 0.02 5 6 0.00 -0.02 0.09 -0.01 -0.03 0.01 0.00 0.01 -0.04 6 6 0.00 0.01 -0.08 0.03 0.03 -0.02 -0.01 0.01 0.08 7 1 -0.31 -0.19 -0.05 -0.23 -0.09 -0.04 -0.09 -0.05 0.00 8 1 -0.15 -0.06 0.02 -0.03 0.13 0.03 0.10 0.20 0.00 9 1 0.07 -0.03 -0.01 0.35 -0.07 0.06 0.45 -0.10 0.05 10 6 -0.04 -0.02 -0.10 -0.05 -0.06 -0.04 -0.04 0.00 -0.01 11 6 0.04 -0.02 0.10 -0.05 0.06 -0.04 0.04 0.00 0.01 12 1 -0.07 -0.03 0.01 0.35 0.07 0.06 -0.44 -0.10 -0.05 13 1 0.15 -0.06 -0.02 -0.03 -0.13 0.03 -0.10 0.20 0.00 14 6 -0.03 0.01 -0.07 0.08 0.03 0.06 -0.02 0.00 -0.01 15 6 0.03 0.01 0.07 0.08 -0.03 0.06 0.02 0.00 0.01 16 1 0.30 -0.19 0.05 -0.23 0.09 -0.04 0.10 -0.05 0.00 17 1 -0.29 0.36 -0.04 -0.09 0.35 -0.11 -0.12 0.16 -0.05 18 1 0.29 0.36 0.04 -0.09 -0.36 -0.11 0.12 0.16 0.05 19 1 0.00 0.03 -0.05 -0.01 -0.06 -0.02 0.05 0.06 0.04 20 1 0.00 0.03 0.05 -0.01 0.06 -0.02 -0.05 0.06 -0.04 21 1 -0.11 -0.10 -0.10 -0.30 0.07 0.00 -0.30 0.17 0.05 22 1 -0.01 0.21 -0.06 0.06 -0.08 -0.04 0.05 -0.20 0.00 23 1 0.01 0.21 0.06 0.06 0.08 -0.04 -0.05 -0.20 0.00 24 1 0.11 -0.10 0.10 -0.31 -0.07 0.00 0.30 0.17 -0.05 31 32 33 A A A Frequencies -- 1157.7008 1172.0701 1177.4903 Red. masses -- 1.2204 1.1607 1.1157 Frc consts -- 0.9637 0.9395 0.9114 IR Inten -- 4.6509 0.0501 2.8798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.06 0.00 0.00 0.01 -0.01 -0.03 2 6 0.06 -0.01 0.01 0.05 0.00 -0.02 -0.03 0.01 0.02 3 6 -0.03 0.02 -0.04 -0.02 0.01 -0.02 0.00 -0.01 0.00 4 6 -0.03 -0.02 -0.05 0.02 0.01 0.02 0.00 0.01 0.00 5 6 0.06 0.01 0.01 -0.05 0.00 0.02 -0.03 -0.01 0.02 6 6 -0.02 0.00 0.03 0.06 0.00 0.00 0.01 0.01 -0.03 7 1 0.08 0.07 -0.01 -0.05 -0.02 -0.01 0.33 0.13 0.03 8 1 -0.03 0.04 0.04 -0.18 0.42 0.12 0.12 -0.20 -0.07 9 1 -0.25 0.07 -0.02 -0.16 0.05 -0.02 0.19 -0.04 0.02 10 6 -0.01 -0.03 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.03 11 6 -0.01 0.03 0.02 0.01 -0.01 0.01 0.01 0.00 0.03 12 1 -0.25 -0.07 -0.02 0.15 0.05 0.02 0.19 0.04 0.02 13 1 -0.03 -0.04 0.04 0.18 0.42 -0.12 0.12 0.19 -0.07 14 6 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.03 15 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 -0.03 16 1 0.08 -0.07 -0.01 0.05 -0.02 0.01 0.33 -0.13 0.02 17 1 -0.24 0.40 -0.09 -0.06 0.09 -0.02 -0.22 0.28 -0.05 18 1 -0.24 -0.40 -0.09 0.06 0.08 0.02 -0.22 -0.28 -0.05 19 1 -0.04 0.07 -0.01 0.10 -0.03 0.01 0.12 -0.02 0.01 20 1 -0.04 -0.07 -0.01 -0.10 -0.03 -0.01 0.12 0.02 0.01 21 1 0.29 -0.08 0.00 0.26 -0.11 -0.03 0.00 0.02 0.02 22 1 0.12 -0.26 -0.06 0.10 -0.36 -0.03 -0.16 0.31 0.09 23 1 0.12 0.26 -0.06 -0.10 -0.36 0.03 -0.16 -0.30 0.09 24 1 0.29 0.08 0.00 -0.25 -0.11 0.03 0.01 -0.02 0.02 34 35 36 A A A Frequencies -- 1215.6508 1220.9309 1232.2715 Red. masses -- 2.1381 1.4020 1.2881 Frc consts -- 1.8617 1.2313 1.1524 IR Inten -- 12.5193 0.0346 3.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.02 -0.01 0.01 0.04 0.02 0.00 -0.01 2 6 0.01 -0.06 -0.08 0.05 0.01 0.02 -0.06 0.01 -0.03 3 6 0.10 0.02 0.05 -0.08 -0.01 -0.04 0.01 0.01 0.07 4 6 0.10 -0.02 0.05 0.08 -0.02 0.04 -0.01 0.01 -0.07 5 6 0.01 0.06 -0.08 -0.05 0.01 -0.02 0.06 0.01 0.03 6 6 -0.03 -0.12 0.02 0.01 0.01 -0.04 -0.02 0.00 0.01 7 1 -0.11 -0.01 0.00 0.36 0.09 0.01 0.43 0.11 0.01 8 1 -0.20 0.22 0.04 0.03 -0.10 0.00 -0.11 0.15 0.03 9 1 -0.08 -0.01 0.01 0.25 -0.05 0.02 0.06 -0.02 -0.21 10 6 0.08 0.02 0.02 -0.07 -0.01 -0.01 -0.02 -0.01 -0.02 11 6 0.08 -0.02 0.02 0.07 -0.01 0.01 0.02 -0.01 0.02 12 1 -0.08 0.01 0.01 -0.25 -0.05 -0.02 -0.06 -0.02 0.21 13 1 -0.20 -0.22 0.04 -0.03 -0.10 0.00 0.11 0.15 -0.03 14 6 -0.06 -0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 15 6 -0.06 0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 -0.01 16 1 -0.11 0.00 0.00 -0.36 0.09 -0.01 -0.43 0.11 -0.01 17 1 -0.22 0.28 -0.13 -0.13 0.22 -0.09 0.02 -0.03 0.00 18 1 -0.22 -0.28 -0.13 0.13 0.22 0.09 -0.02 -0.03 0.00 19 1 -0.18 -0.01 0.02 -0.02 -0.01 0.02 -0.29 0.04 -0.08 20 1 -0.18 0.01 0.02 0.02 -0.01 -0.02 0.29 0.04 0.08 21 1 -0.37 0.15 -0.02 0.38 -0.09 0.01 -0.19 -0.20 -0.10 22 1 -0.04 0.03 0.07 -0.07 0.20 0.02 0.07 -0.13 -0.05 23 1 -0.04 -0.03 0.07 0.07 0.20 -0.03 -0.07 -0.13 0.05 24 1 -0.37 -0.15 -0.02 -0.38 -0.09 -0.01 0.19 -0.21 0.10 37 38 39 A A A Frequencies -- 1238.2457 1258.1370 1259.7760 Red. masses -- 1.2991 1.6435 1.1790 Frc consts -- 1.1736 1.5327 1.1024 IR Inten -- 2.4583 14.4815 25.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.02 0.12 0.03 0.01 0.02 -0.01 2 6 -0.05 0.02 -0.04 0.03 -0.04 -0.04 0.02 0.03 0.06 3 6 0.01 0.02 0.07 -0.04 0.00 0.01 -0.01 -0.02 -0.04 4 6 0.01 -0.02 0.07 -0.04 0.00 0.01 0.01 -0.02 0.04 5 6 -0.05 -0.02 -0.04 0.03 0.03 -0.03 -0.02 0.03 -0.06 6 6 0.02 0.03 0.02 -0.02 -0.12 0.03 -0.02 0.01 0.01 7 1 0.39 0.09 0.01 0.30 0.06 -0.02 -0.24 -0.06 0.00 8 1 -0.17 0.26 0.09 -0.24 0.08 0.01 -0.15 -0.09 -0.04 9 1 -0.04 0.01 -0.19 0.31 -0.09 0.17 0.12 0.00 -0.42 10 6 -0.02 -0.01 -0.02 -0.06 -0.03 -0.05 0.01 0.01 0.02 11 6 -0.02 0.01 -0.02 -0.05 0.03 -0.05 -0.01 0.01 -0.02 12 1 -0.04 -0.01 -0.19 0.31 0.09 0.16 -0.11 0.01 0.42 13 1 -0.17 -0.26 0.09 -0.24 -0.08 0.01 0.15 -0.09 0.04 14 6 0.01 0.00 -0.01 0.04 0.01 0.01 0.00 0.00 -0.01 15 6 0.01 0.00 -0.01 0.04 -0.01 0.01 0.00 0.00 0.01 16 1 0.39 -0.09 0.01 0.30 -0.06 -0.02 0.24 -0.06 0.00 17 1 0.01 -0.03 0.02 0.10 -0.10 0.05 0.02 -0.03 0.01 18 1 0.01 0.02 0.02 0.10 0.10 0.05 -0.02 -0.03 -0.01 19 1 0.23 -0.04 0.07 -0.15 0.02 0.00 -0.02 0.00 0.03 20 1 0.23 0.04 0.07 -0.15 -0.02 0.00 0.02 0.00 -0.03 21 1 -0.14 -0.24 -0.12 0.30 0.14 0.04 -0.01 -0.40 -0.09 22 1 0.09 -0.13 -0.07 -0.06 0.01 0.16 -0.08 0.00 0.19 23 1 0.09 0.13 -0.07 -0.06 -0.01 0.17 0.08 0.00 -0.19 24 1 -0.14 0.24 -0.12 0.30 -0.13 0.04 0.02 -0.40 0.09 40 41 42 A A A Frequencies -- 1267.7510 1268.7740 1277.8451 Red. masses -- 1.1278 1.1321 1.2770 Frc consts -- 1.0679 1.0737 1.2285 IR Inten -- 1.8727 30.1534 1.9424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.02 -0.01 -0.03 0.01 0.01 -0.09 0.01 2 6 0.01 0.02 0.01 -0.01 -0.03 -0.04 -0.03 0.02 -0.02 3 6 -0.01 -0.01 -0.02 0.00 0.01 0.03 0.02 0.00 0.00 4 6 0.01 -0.01 0.02 0.00 -0.01 0.03 0.02 0.00 0.00 5 6 -0.01 0.02 -0.01 -0.01 0.03 -0.04 -0.03 -0.02 -0.02 6 6 0.05 -0.04 -0.02 -0.01 0.03 0.01 0.01 0.09 0.01 7 1 -0.12 -0.02 0.01 0.17 0.04 0.00 -0.08 -0.02 -0.01 8 1 0.41 0.17 0.11 0.26 -0.02 0.01 -0.09 0.43 0.15 9 1 -0.02 0.02 -0.13 -0.15 0.01 0.35 0.01 0.00 0.17 10 6 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.03 0.01 0.00 11 6 0.00 0.01 -0.02 -0.02 0.01 -0.01 0.03 -0.01 0.00 12 1 0.02 0.02 0.13 -0.15 -0.01 0.35 0.01 0.00 0.17 13 1 -0.42 0.17 -0.10 0.26 0.02 0.01 -0.09 -0.43 0.15 14 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.12 -0.02 -0.01 0.17 -0.04 0.00 -0.08 0.02 -0.01 17 1 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.03 0.03 -0.02 18 1 -0.01 -0.02 -0.01 0.02 0.02 0.01 -0.03 -0.03 -0.02 19 1 -0.17 0.02 0.00 0.07 -0.01 0.03 -0.18 0.01 -0.02 20 1 0.17 0.02 0.00 0.07 0.01 0.03 -0.17 -0.01 -0.02 21 1 -0.04 -0.14 -0.04 -0.08 0.38 0.08 0.31 0.04 0.01 22 1 0.10 0.18 -0.39 0.14 -0.06 -0.25 -0.09 0.32 -0.05 23 1 -0.10 0.18 0.39 0.13 0.06 -0.25 -0.09 -0.32 -0.05 24 1 0.03 -0.14 0.04 -0.08 -0.38 0.09 0.31 -0.04 0.01 43 44 45 A A A Frequencies -- 1287.0512 1293.0824 1302.9807 Red. masses -- 1.3165 1.1770 1.1815 Frc consts -- 1.2849 1.1595 1.1818 IR Inten -- 32.7321 0.8189 5.2041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.04 -0.02 0.00 -0.01 0.00 0.02 0.01 2 6 0.03 -0.01 0.00 0.04 0.01 0.04 -0.01 -0.02 -0.04 3 6 -0.02 -0.01 -0.01 0.02 0.01 0.03 -0.02 -0.01 -0.03 4 6 -0.02 0.01 -0.01 -0.02 0.01 -0.03 -0.02 0.01 -0.03 5 6 0.03 0.01 0.00 -0.04 0.01 -0.04 -0.01 0.02 -0.04 6 6 -0.07 -0.07 0.04 0.02 0.00 0.01 0.00 -0.02 0.01 7 1 -0.04 -0.01 0.01 0.23 0.04 -0.02 -0.22 -0.03 0.03 8 1 0.37 0.21 0.11 0.14 -0.05 -0.01 -0.15 0.06 0.01 9 1 0.16 -0.03 -0.19 -0.16 0.06 -0.16 0.08 -0.04 0.12 10 6 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.01 0.02 0.05 11 6 -0.01 0.00 0.01 0.00 -0.01 0.03 0.01 -0.02 0.05 12 1 0.16 0.03 -0.19 0.16 0.06 0.16 0.09 0.04 0.12 13 1 0.37 -0.21 0.10 -0.14 -0.05 0.01 -0.15 -0.06 0.02 14 6 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.00 16 1 -0.04 0.01 0.01 -0.23 0.04 0.02 -0.22 0.03 0.03 17 1 0.01 -0.01 0.01 -0.06 0.12 -0.03 -0.03 0.01 0.00 18 1 0.01 0.01 0.01 0.06 0.12 0.03 -0.02 -0.01 0.00 19 1 0.10 -0.01 -0.01 0.51 -0.04 0.00 0.60 -0.04 0.01 20 1 0.09 0.01 -0.01 -0.51 -0.04 0.00 0.60 0.04 0.01 21 1 0.01 -0.17 -0.04 -0.26 -0.09 -0.01 0.14 0.09 0.00 22 1 0.08 0.25 -0.35 0.00 0.03 -0.04 0.00 -0.05 0.05 23 1 0.08 -0.25 -0.35 0.00 0.03 0.04 0.00 0.05 0.05 24 1 0.01 0.17 -0.04 0.26 -0.09 0.01 0.14 -0.09 0.00 46 47 48 A A A Frequencies -- 1309.8107 1337.0413 1348.5278 Red. masses -- 1.6020 1.7401 2.2368 Frc consts -- 1.6193 1.8328 2.3966 IR Inten -- 0.1386 13.7563 5.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.02 -0.03 -0.01 -0.07 0.08 0.04 2 6 -0.12 0.03 0.01 0.16 -0.01 0.00 0.05 -0.02 0.00 3 6 0.03 0.00 0.03 -0.05 0.00 -0.02 -0.05 0.00 0.01 4 6 -0.03 0.00 -0.03 -0.05 0.00 -0.02 0.05 0.00 -0.01 5 6 0.12 0.03 -0.01 0.16 0.01 0.00 -0.05 -0.02 0.00 6 6 -0.05 -0.03 0.00 -0.02 0.03 -0.01 0.07 0.08 -0.04 7 1 -0.02 -0.02 -0.04 0.08 0.02 0.01 0.04 -0.01 -0.03 8 1 0.03 0.13 0.06 -0.13 0.16 0.03 0.14 -0.33 -0.09 9 1 0.26 -0.06 -0.01 -0.30 0.09 0.03 0.01 0.00 -0.03 10 6 0.03 -0.02 -0.04 -0.06 -0.01 0.00 -0.06 -0.06 -0.05 11 6 -0.03 -0.02 0.04 -0.06 0.01 0.00 0.06 -0.06 0.05 12 1 -0.26 -0.06 0.01 -0.30 -0.09 0.03 -0.01 0.00 0.03 13 1 -0.03 0.12 -0.06 -0.13 -0.16 0.03 -0.14 -0.33 0.09 14 6 -0.03 0.03 -0.03 0.03 0.01 0.01 -0.13 0.09 -0.06 15 6 0.03 0.03 0.03 0.03 -0.01 0.00 0.13 0.09 0.06 16 1 0.01 -0.02 0.04 0.08 -0.02 0.01 -0.04 0.00 0.03 17 1 0.10 -0.19 0.06 0.05 -0.05 0.04 0.18 -0.38 0.10 18 1 -0.10 -0.19 -0.06 0.05 0.05 0.04 -0.18 -0.38 -0.10 19 1 0.42 -0.03 0.01 0.15 0.00 0.01 0.03 -0.02 -0.01 20 1 -0.41 -0.03 -0.01 0.15 0.00 0.01 -0.03 -0.02 0.01 21 1 0.35 -0.08 0.01 -0.32 0.06 -0.01 -0.05 0.00 0.01 22 1 0.04 0.08 -0.12 -0.22 0.32 0.18 0.13 -0.30 -0.05 23 1 -0.04 0.08 0.12 -0.22 -0.32 0.18 -0.13 -0.30 0.05 24 1 -0.35 -0.08 -0.01 -0.32 -0.06 -0.01 0.06 0.00 -0.01 49 50 51 A A A Frequencies -- 1359.0049 1730.0265 1776.8597 Red. masses -- 1.6984 9.9492 9.8174 Frc consts -- 1.8481 17.5446 18.2623 IR Inten -- 6.0706 0.1431 12.2475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.01 3 6 0.04 0.00 0.01 0.06 0.00 -0.01 0.43 0.01 -0.16 4 6 -0.04 0.00 -0.01 0.06 0.00 -0.01 0.41 -0.01 -0.15 5 6 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.01 -0.01 6 6 0.05 0.08 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.04 0.00 0.01 0.13 0.01 0.02 0.02 0.05 0.20 8 1 0.16 -0.34 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.17 -0.06 -0.05 -0.01 0.00 -0.01 -0.02 0.03 -0.05 10 6 0.05 0.03 0.02 -0.01 0.05 0.05 -0.42 -0.03 0.15 11 6 -0.05 0.03 -0.02 -0.01 -0.05 0.05 -0.40 0.03 0.15 12 1 -0.17 -0.06 0.05 -0.01 0.00 -0.01 -0.02 -0.03 -0.05 13 1 -0.16 -0.34 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 -0.05 0.03 -0.07 0.63 -0.04 0.05 -0.06 0.01 15 6 -0.08 -0.05 -0.03 -0.07 -0.63 -0.04 0.05 0.06 0.01 16 1 0.04 0.00 -0.01 0.13 -0.01 0.02 0.02 -0.05 0.19 17 1 -0.09 0.19 -0.05 0.21 0.11 0.13 0.02 -0.10 0.05 18 1 0.09 0.19 0.05 0.21 -0.11 0.13 0.02 0.10 0.05 19 1 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.09 -0.16 20 1 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 -0.10 -0.17 21 1 0.15 -0.05 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 22 1 0.20 -0.39 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 1 -0.20 -0.39 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 24 1 -0.15 -0.05 0.00 0.00 0.00 0.00 0.05 0.03 0.00 52 53 54 A A A Frequencies -- 1778.0015 2649.6072 2666.2527 Red. masses -- 9.9352 1.0774 1.0819 Frc consts -- 18.5051 4.4565 4.5315 IR Inten -- 0.0448 1.3267 7.0775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 -0.05 -0.01 0.00 -0.02 2 6 -0.05 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 3 6 0.42 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.43 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.03 6 6 0.01 0.00 0.00 0.03 0.00 0.05 -0.01 0.00 -0.02 7 1 0.03 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.05 -0.15 0.46 -0.02 -0.09 0.25 9 1 -0.02 0.03 -0.05 0.02 0.08 0.01 0.11 0.43 0.03 10 6 -0.41 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.42 -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.03 0.05 -0.02 0.08 -0.01 0.10 -0.42 0.03 13 1 0.00 0.00 0.00 0.05 -0.15 -0.46 -0.02 0.09 0.25 14 6 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.06 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.09 0.17 0.00 0.00 0.00 0.00 -0.01 0.02 20 1 -0.04 -0.09 -0.17 0.00 0.00 0.00 0.00 0.01 0.03 21 1 0.05 -0.03 0.00 0.01 0.03 -0.14 0.02 0.10 -0.44 22 1 -0.01 -0.01 -0.01 0.42 0.15 0.19 0.16 0.06 0.07 23 1 0.01 -0.02 0.01 -0.42 0.15 -0.18 0.17 -0.06 0.07 24 1 -0.05 -0.03 0.00 -0.01 0.03 0.13 0.02 -0.10 -0.42 55 56 57 A A A Frequencies -- 2667.7853 2676.2101 2727.9027 Red. masses -- 1.0826 1.0900 1.0537 Frc consts -- 4.5396 4.5996 4.6197 IR Inten -- 45.5673 58.4809 28.5188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.00 0.05 -0.01 -0.01 0.00 2 6 -0.01 -0.05 0.03 0.00 -0.02 0.01 0.00 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 5 6 0.01 -0.05 -0.03 0.00 0.02 0.01 0.00 -0.01 0.02 6 6 -0.01 0.00 -0.01 0.03 0.00 0.05 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.16 8 1 0.01 0.02 -0.06 0.05 0.13 -0.39 0.00 0.03 -0.09 9 1 0.12 0.49 0.03 0.07 0.27 0.02 0.07 0.31 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.12 0.50 -0.04 0.07 -0.27 0.02 -0.07 0.31 0.00 13 1 -0.01 0.02 0.05 0.05 -0.13 -0.39 0.00 0.03 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.16 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 19 1 0.00 0.01 -0.03 0.00 -0.01 0.02 -0.04 -0.13 0.50 20 1 0.00 0.01 0.03 0.00 0.01 0.02 0.04 -0.13 -0.49 21 1 0.02 0.10 -0.44 0.01 0.03 -0.17 -0.02 -0.08 0.27 22 1 -0.14 -0.05 -0.06 -0.40 -0.15 -0.18 0.11 0.04 0.06 23 1 0.13 -0.05 0.06 -0.40 0.15 -0.18 -0.11 0.04 -0.06 24 1 -0.02 0.10 0.45 0.01 -0.03 -0.16 0.02 -0.08 -0.27 58 59 60 A A A Frequencies -- 2729.3567 2730.9959 2734.3976 Red. masses -- 1.0553 1.0531 1.0457 Frc consts -- 4.6316 4.6278 4.6066 IR Inten -- 16.1911 7.2448 40.3231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.03 0.02 -0.02 2 6 0.00 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 0.00 3 6 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.03 -0.02 -0.02 7 1 0.02 -0.06 -0.15 -0.01 0.03 0.07 -0.01 0.03 0.07 8 1 0.00 0.00 0.01 -0.02 -0.14 0.46 -0.02 -0.14 0.46 9 1 -0.07 -0.30 0.00 0.00 -0.02 0.00 -0.02 -0.10 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.30 0.00 0.00 -0.02 0.00 -0.02 0.10 0.00 13 1 0.00 0.00 0.01 0.02 -0.14 -0.46 -0.02 0.14 0.46 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.06 -0.15 0.01 0.03 -0.07 -0.01 -0.03 0.07 17 1 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 18 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 19 1 -0.04 -0.13 0.52 -0.01 -0.04 0.16 0.01 0.02 -0.09 20 1 -0.05 0.14 0.52 0.01 -0.04 -0.16 0.01 -0.02 -0.09 21 1 0.02 0.09 -0.28 -0.01 -0.01 0.06 0.00 0.01 -0.03 22 1 -0.04 -0.01 -0.02 -0.40 -0.14 -0.21 -0.41 -0.14 -0.22 23 1 -0.04 0.01 -0.02 0.40 -0.14 0.21 -0.41 0.14 -0.22 24 1 0.02 -0.09 -0.28 0.01 -0.01 -0.06 0.00 -0.01 -0.03 61 62 63 A A A Frequencies -- 2742.0497 2743.1607 2751.1593 Red. masses -- 1.0596 1.0605 1.0684 Frc consts -- 4.6941 4.7019 4.7646 IR Inten -- 0.0560 18.2345 99.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.02 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 3 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 5 6 0.00 -0.02 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.05 -0.13 -0.33 -0.05 0.13 0.32 -0.01 0.02 0.05 8 1 -0.01 -0.02 0.08 0.01 0.04 -0.13 0.00 0.00 0.01 9 1 0.08 0.34 0.00 -0.08 -0.32 0.00 0.01 0.05 0.00 10 6 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 11 6 0.01 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 12 1 -0.08 0.33 0.00 -0.08 0.32 0.00 -0.01 0.05 0.00 13 1 0.01 -0.02 -0.08 0.01 -0.04 -0.13 0.00 0.00 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 0.02 16 1 -0.05 -0.13 0.32 -0.05 -0.13 0.33 0.01 0.02 -0.05 17 1 -0.06 -0.05 -0.03 -0.01 0.00 0.00 0.53 0.38 0.22 18 1 0.06 -0.05 0.03 0.00 0.00 0.00 -0.53 0.38 -0.23 19 1 0.02 0.07 -0.27 0.02 0.07 -0.28 0.01 0.03 -0.11 20 1 -0.02 0.07 0.27 0.02 -0.07 -0.27 -0.01 0.03 0.11 21 1 -0.03 -0.12 0.39 0.03 0.11 -0.38 0.00 -0.02 0.06 22 1 -0.02 -0.01 -0.02 0.05 0.02 0.03 0.00 0.00 0.00 23 1 0.02 -0.01 0.02 0.05 -0.02 0.03 0.00 0.00 0.00 24 1 0.03 -0.12 -0.38 0.03 -0.12 -0.39 0.00 -0.02 -0.06 64 65 66 A A A Frequencies -- 2758.8806 2760.7875 2763.5100 Red. masses -- 1.0765 1.0766 1.0776 Frc consts -- 4.8275 4.8348 4.8488 IR Inten -- 9.5391 209.0880 94.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.00 -0.01 4 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.00 -0.01 5 6 0.00 -0.01 0.01 0.00 0.01 -0.01 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 -0.08 0.21 0.53 -0.08 0.21 0.52 -0.02 0.05 0.13 8 1 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 9 1 0.03 0.11 0.00 0.03 0.12 0.00 0.00 0.01 0.00 10 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.00 0.00 -0.01 11 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.00 0.00 -0.01 12 1 -0.03 0.11 0.00 0.03 -0.12 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 14 6 0.01 0.00 0.01 0.01 0.01 0.00 -0.04 -0.03 -0.02 15 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.04 0.03 -0.02 16 1 0.08 0.21 -0.53 -0.08 -0.21 0.52 -0.02 -0.05 0.14 17 1 -0.10 -0.07 -0.04 -0.14 -0.10 -0.06 0.52 0.38 0.22 18 1 0.10 -0.07 0.04 -0.14 0.10 -0.06 0.52 -0.38 0.22 19 1 0.03 0.08 -0.32 -0.03 -0.08 0.31 -0.01 -0.02 0.10 20 1 -0.03 0.09 0.32 -0.03 0.08 0.31 -0.01 0.02 0.10 21 1 -0.01 -0.04 0.14 -0.01 -0.05 0.15 0.00 -0.01 0.03 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.04 -0.14 -0.01 0.05 0.16 0.00 0.01 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 134.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 835.186101601.643782238.43619 X 1.00000 0.00000 -0.00092 Y 0.00000 1.00000 0.00004 Z 0.00092 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10371 0.05408 0.03869 Rotational constants (GHZ): 2.16089 1.12681 0.80625 1 imaginary frequencies ignored. Zero-point vibrational energy 522062.0 (Joules/Mol) 124.77581 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.47 237.68 258.74 313.88 374.83 (Kelvin) 376.48 462.73 518.21 641.73 683.65 706.75 786.81 928.14 1077.79 1123.91 1194.45 1213.82 1276.16 1338.72 1358.42 1375.71 1382.47 1424.31 1438.52 1563.08 1582.53 1601.21 1601.59 1642.46 1665.67 1686.35 1694.14 1749.05 1756.65 1772.96 1781.56 1810.18 1812.53 1824.01 1825.48 1838.53 1851.78 1860.45 1874.70 1884.52 1923.70 1940.23 1955.30 2489.12 2556.50 2558.14 3812.19 3836.14 3838.34 3850.46 3924.84 3926.93 3929.29 3934.18 3945.19 3946.79 3958.30 3969.41 3972.15 3976.07 Zero-point correction= 0.198843 (Hartree/Particle) Thermal correction to Energy= 0.207891 Thermal correction to Enthalpy= 0.208835 Thermal correction to Gibbs Free Energy= 0.165346 Sum of electronic and zero-point Energies= 0.260945 Sum of electronic and thermal Energies= 0.269993 Sum of electronic and thermal Enthalpies= 0.270937 Sum of electronic and thermal Free Energies= 0.227448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.454 36.494 91.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.593 Rotational 0.889 2.981 29.483 Vibrational 128.676 30.533 21.454 Vibration 1 0.607 1.939 3.218 Vibration 2 0.624 1.885 2.489 Vibration 3 0.629 1.867 2.330 Vibration 4 0.646 1.813 1.974 Vibration 5 0.669 1.745 1.658 Vibration 6 0.669 1.743 1.651 Vibration 7 0.707 1.632 1.302 Vibration 8 0.735 1.554 1.121 Vibration 9 0.805 1.370 0.808 Vibration 10 0.832 1.305 0.723 Vibration 11 0.847 1.270 0.680 Vibration 12 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.883603D-76 -76.053743 -175.120215 Total V=0 0.255534D+16 15.407449 35.476962 Vib (Bot) 0.233679D-89 -89.631381 -206.383882 Vib (Bot) 1 0.181257D+01 0.258295 0.594746 Vib (Bot) 2 0.122180D+01 0.087001 0.200328 Vib (Bot) 3 0.111694D+01 0.048030 0.110592 Vib (Bot) 4 0.907389D+00 -0.042206 -0.097184 Vib (Bot) 5 0.745373D+00 -0.127627 -0.293871 Vib (Bot) 6 0.741681D+00 -0.129783 -0.298836 Vib (Bot) 7 0.583927D+00 -0.233641 -0.537979 Vib (Bot) 8 0.508833D+00 -0.293425 -0.675636 Vib (Bot) 9 0.385718D+00 -0.413730 -0.952649 Vib (Bot) 10 0.353439D+00 -0.451685 -1.040043 Vib (Bot) 11 0.337183D+00 -0.472134 -1.087129 Vib (Bot) 12 0.287833D+00 -0.540860 -1.245375 Vib (V=0) 0.675788D+02 1.829811 4.213295 Vib (V=0) 1 0.238027D+01 0.376626 0.867214 Vib (V=0) 2 0.182015D+01 0.260108 0.598921 Vib (V=0) 3 0.172375D+01 0.236473 0.544500 Vib (V=0) 4 0.153603D+01 0.186399 0.429200 Vib (V=0) 5 0.139754D+01 0.145365 0.334714 Vib (V=0) 6 0.139448D+01 0.144412 0.332520 Vib (V=0) 7 0.126875D+01 0.103375 0.238029 Vib (V=0) 8 0.121338D+01 0.083997 0.193410 Vib (V=0) 9 0.113149D+01 0.053650 0.123534 Vib (V=0) 10 0.111231D+01 0.046225 0.106436 Vib (V=0) 11 0.110307D+01 0.042603 0.098097 Vib (V=0) 12 0.107693D+01 0.032187 0.074114 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610443D+08 7.785645 17.927110 Rotational 0.619432D+06 5.791993 13.336558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019648 0.000009681 -0.000036483 2 6 0.000005293 0.000001577 0.000039361 3 6 -0.000009211 0.000021102 0.000030630 4 6 -0.000009596 -0.000020749 0.000029240 5 6 0.000008079 -0.000001303 0.000028605 6 6 -0.000023740 -0.000010592 -0.000026481 7 1 0.000000101 0.000019459 0.000006152 8 1 0.000000733 0.000003967 -0.000009774 9 1 -0.000000121 0.000013304 0.000002402 10 6 0.000011100 0.000000819 -0.000048262 11 6 0.000011167 0.000000204 -0.000050479 12 1 0.000000545 -0.000013471 0.000002003 13 1 -0.000002876 -0.000003810 -0.000009411 14 6 -0.000002233 -0.000066071 0.000028981 15 6 -0.000001735 0.000065078 0.000026148 16 1 0.000000783 -0.000020563 0.000007602 17 1 0.000019968 -0.000008578 -0.000018035 18 1 0.000019647 0.000008532 -0.000018165 19 1 0.000005606 -0.000007405 0.000004314 20 1 0.000006185 0.000008038 0.000001970 21 1 0.000005902 0.000000596 0.000002252 22 1 -0.000016940 0.000006479 -0.000000686 23 1 -0.000014181 -0.000006846 0.000003984 24 1 0.000005168 0.000000555 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066071 RMS 0.000019622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101566 RMS 0.000018122 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 --- -0.00041 0.00203 0.00473 0.00499 0.00735 Eigenvalues --- 0.01492 0.01599 0.02045 0.02114 0.02123 Eigenvalues --- 0.02721 0.02835 0.02961 0.03063 0.03186 Eigenvalues --- 0.03350 0.03545 0.03670 0.03751 0.04436 Eigenvalues --- 0.06984 0.07364 0.07423 0.07905 0.07987 Eigenvalues --- 0.08353 0.08672 0.09602 0.09987 0.10018 Eigenvalues --- 0.10469 0.10528 0.10725 0.10812 0.11442 Eigenvalues --- 0.11452 0.13430 0.13597 0.13904 0.13965 Eigenvalues --- 0.15844 0.18063 0.24470 0.25041 0.25148 Eigenvalues --- 0.25190 0.25402 0.25427 0.26717 0.26763 Eigenvalues --- 0.26936 0.26963 0.27394 0.27545 0.27868 Eigenvalues --- 0.27911 0.33783 0.35301 0.36403 0.38767 Eigenvalues --- 0.41028 0.43269 0.44462 0.69220 0.73613 Eigenvalues --- 0.76452 Eigenvalue 1 is -4.09D-04 should be greater than 0.000000 Eigenvector: D10 D12 D16 D11 D13 1 0.25372 0.24964 0.24963 0.24766 0.24762 D18 D17 D15 D14 D1 1 0.24555 0.24357 0.24354 0.24156 -0.16495 Angle between quadratic step and forces= 82.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135196 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90774 -0.00007 0.00000 -0.00019 -0.00019 2.90755 R2 2.92300 -0.00006 0.00000 -0.00011 -0.00011 2.92289 R3 2.09744 -0.00001 0.00000 0.00000 0.00000 2.09744 R4 2.09791 -0.00002 0.00000 -0.00003 -0.00003 2.09788 R5 2.82973 -0.00002 0.00000 -0.00004 -0.00004 2.82969 R6 2.09830 -0.00001 0.00000 -0.00002 -0.00002 2.09828 R7 2.09678 0.00000 0.00000 0.00005 0.00005 2.09683 R8 2.53278 -0.00001 0.00000 0.00000 0.00000 2.53278 R9 2.06571 0.00000 0.00000 -0.00007 -0.00007 2.06564 R10 2.82974 -0.00002 0.00000 -0.00001 -0.00001 2.82973 R11 2.53277 -0.00001 0.00000 -0.00002 -0.00002 2.53274 R12 2.06575 0.00001 0.00000 -0.00002 -0.00002 2.06573 R13 2.90776 -0.00006 0.00000 -0.00014 -0.00014 2.90762 R14 2.09829 -0.00001 0.00000 -0.00002 -0.00002 2.09827 R15 2.09675 0.00000 0.00000 -0.00002 -0.00002 2.09673 R16 2.09743 -0.00001 0.00000 -0.00002 -0.00002 2.09741 R17 2.09791 -0.00002 0.00000 -0.00002 -0.00002 2.09789 R18 2.05717 -0.00001 0.00000 -0.00004 -0.00004 2.05713 R19 2.79040 -0.00002 0.00000 0.00002 0.00002 2.79042 R20 2.79042 -0.00002 0.00000 0.00005 0.00005 2.79048 R21 2.05714 -0.00001 0.00000 -0.00008 -0.00008 2.05706 R22 2.54486 -0.00010 0.00000 -0.00013 -0.00013 2.54473 R23 2.05091 -0.00003 0.00000 -0.00012 -0.00012 2.05079 R24 2.05091 -0.00003 0.00000 -0.00011 -0.00011 2.05080 A1 2.09962 -0.00001 0.00000 0.00025 0.00025 2.09987 A2 1.88540 0.00000 0.00000 -0.00006 -0.00006 1.88535 A3 1.87029 0.00000 0.00000 -0.00012 -0.00012 1.87017 A4 1.87969 0.00000 0.00000 -0.00016 -0.00016 1.87953 A5 1.87619 0.00001 0.00000 0.00002 0.00002 1.87621 A6 1.83612 0.00000 0.00000 0.00004 0.00004 1.83615 A7 1.96159 0.00002 0.00000 0.00040 0.00039 1.96198 A8 1.89974 -0.00001 0.00000 -0.00009 -0.00008 1.89966 A9 1.91059 -0.00001 0.00000 -0.00017 -0.00017 1.91042 A10 1.92251 0.00000 0.00000 -0.00003 -0.00003 1.92248 A11 1.92107 -0.00001 0.00000 -0.00009 -0.00009 1.92099 A12 1.84455 0.00000 0.00000 -0.00005 -0.00005 1.84451 A13 2.17029 -0.00005 0.00000 -0.00056 -0.00056 2.16973 A14 2.00323 0.00002 0.00000 0.00019 0.00019 2.00342 A15 2.10389 0.00003 0.00000 0.00038 0.00038 2.10427 A16 2.17056 -0.00005 0.00000 -0.00024 -0.00024 2.17033 A17 2.00314 0.00002 0.00000 0.00007 0.00007 2.00321 A18 2.10371 0.00003 0.00000 0.00018 0.00018 2.10389 A19 1.96123 0.00002 0.00000 0.00000 0.00000 1.96123 A20 1.92249 0.00000 0.00000 -0.00012 -0.00012 1.92237 A21 1.92125 -0.00001 0.00000 0.00017 0.00017 1.92142 A22 1.89982 -0.00001 0.00000 -0.00004 -0.00004 1.89978 A23 1.91070 -0.00001 0.00000 -0.00001 -0.00001 1.91069 A24 1.84459 0.00000 0.00000 -0.00001 -0.00001 1.84458 A25 2.09950 -0.00001 0.00000 0.00015 0.00015 2.09965 A26 1.87984 0.00000 0.00000 0.00004 0.00004 1.87989 A27 1.87607 0.00001 0.00000 -0.00016 -0.00016 1.87591 A28 1.88545 0.00001 0.00000 0.00000 0.00000 1.88546 A29 1.87037 0.00000 0.00000 -0.00003 -0.00003 1.87034 A30 1.83607 0.00000 0.00000 -0.00003 -0.00003 1.83605 A31 2.14929 0.00001 0.00000 0.00002 0.00002 2.14932 A32 2.11460 0.00000 0.00000 0.00004 0.00004 2.11464 A33 2.00499 0.00000 0.00000 -0.00011 -0.00011 2.00488 A34 2.11433 0.00000 0.00000 -0.00022 -0.00022 2.11411 A35 2.14942 0.00001 0.00000 0.00015 0.00015 2.14957 A36 2.00514 0.00000 0.00000 0.00004 0.00004 2.00518 A37 2.07070 -0.00001 0.00000 -0.00027 -0.00027 2.07043 A38 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 A39 2.15412 0.00001 0.00000 0.00025 0.00025 2.15437 A40 2.07073 -0.00001 0.00000 -0.00027 -0.00027 2.07046 A41 2.05750 0.00000 0.00000 0.00002 0.00002 2.05752 A42 2.15410 0.00001 0.00000 0.00024 0.00024 2.15434 D1 -1.14761 0.00001 0.00000 0.00255 0.00255 -1.14506 D2 3.00105 0.00000 0.00000 0.00239 0.00239 3.00345 D3 0.99278 0.00001 0.00000 0.00259 0.00259 0.99536 D4 1.01809 0.00000 0.00000 0.00247 0.00247 1.02057 D5 -1.11643 0.00000 0.00000 0.00231 0.00231 -1.11412 D6 -3.12471 0.00000 0.00000 0.00251 0.00251 -3.12220 D7 2.98852 0.00001 0.00000 0.00244 0.00244 2.99096 D8 0.85400 0.00000 0.00000 0.00227 0.00227 0.85627 D9 -1.15428 0.00000 0.00000 0.00247 0.00247 -1.15181 D10 -0.00313 0.00000 0.00000 -0.00324 -0.00324 -0.00637 D11 2.16540 0.00000 0.00000 -0.00308 -0.00308 2.16232 D12 -2.14726 0.00000 0.00000 -0.00316 -0.00316 -2.15042 D13 -2.17154 0.00000 0.00000 -0.00321 -0.00321 -2.17475 D14 -0.00301 0.00000 0.00000 -0.00305 -0.00305 -0.00606 D15 1.96751 0.00000 0.00000 -0.00313 -0.00313 1.96438 D16 2.14108 0.00000 0.00000 -0.00319 -0.00319 2.13789 D17 -1.97357 0.00000 0.00000 -0.00303 -0.00303 -1.97660 D18 -0.00305 0.00000 0.00000 -0.00311 -0.00311 -0.00616 D19 2.61323 0.00000 0.00000 -0.00024 -0.00024 2.61299 D20 -0.41321 -0.00001 0.00000 -0.00034 -0.00034 -0.41355 D21 -1.54837 0.00000 0.00000 -0.00010 -0.00010 -1.54847 D22 1.70837 0.00000 0.00000 -0.00020 -0.00020 1.70817 D23 0.47877 0.00000 0.00000 -0.00023 -0.00023 0.47854 D24 -2.54767 0.00000 0.00000 -0.00033 -0.00033 -2.54800 D25 0.24197 -0.00001 0.00000 -0.00065 -0.00065 0.24132 D26 -2.70930 -0.00002 0.00000 -0.00037 -0.00037 -2.70967 D27 -3.02105 -0.00001 0.00000 -0.00056 -0.00056 -3.02161 D28 0.31086 -0.00001 0.00000 -0.00028 -0.00028 0.31058 D29 -2.61244 0.00000 0.00000 0.00128 0.00128 -2.61115 D30 1.54933 0.00000 0.00000 0.00141 0.00141 1.55074 D31 -0.47795 0.00000 0.00000 0.00139 0.00139 -0.47656 D32 0.41394 0.00001 0.00000 0.00144 0.00144 0.41538 D33 -1.70748 0.00000 0.00000 0.00157 0.00157 -1.70591 D34 2.54843 0.00000 0.00000 0.00155 0.00155 2.54997 D35 2.70935 0.00002 0.00000 0.00063 0.00063 2.70997 D36 -0.24199 0.00001 0.00000 0.00080 0.00080 -0.24119 D37 -0.31076 0.00001 0.00000 0.00047 0.00047 -0.31028 D38 3.02109 0.00001 0.00000 0.00065 0.00065 3.02174 D39 1.15176 -0.00001 0.00000 0.00156 0.00156 1.15333 D40 -1.01410 0.00000 0.00000 0.00138 0.00138 -1.01272 D41 -2.98455 -0.00001 0.00000 0.00143 0.00143 -2.98312 D42 -2.99711 0.00000 0.00000 0.00139 0.00139 -2.99572 D43 1.12021 0.00000 0.00000 0.00121 0.00121 1.12142 D44 -0.85024 0.00000 0.00000 0.00125 0.00125 -0.84898 D45 -0.98868 -0.00001 0.00000 0.00135 0.00135 -0.98733 D46 3.12864 0.00000 0.00000 0.00117 0.00117 3.12981 D47 1.15819 0.00000 0.00000 0.00122 0.00122 1.15941 D48 1.19970 0.00001 0.00000 0.00050 0.00050 1.20020 D49 -1.98464 0.00000 0.00000 0.00027 0.00027 -1.98437 D50 -1.76640 0.00001 0.00000 0.00075 0.00075 -1.76566 D51 1.33245 0.00000 0.00000 0.00051 0.00051 1.33296 D52 -1.19991 -0.00001 0.00000 -0.00091 -0.00091 -1.20081 D53 1.98419 0.00000 0.00000 -0.00089 -0.00089 1.98331 D54 1.76626 -0.00001 0.00000 -0.00105 -0.00105 1.76520 D55 -1.33283 0.00000 0.00000 -0.00103 -0.00103 -1.33386 D56 -0.00028 0.00000 0.00000 -0.00025 -0.00025 -0.00053 D57 -3.09660 0.00001 0.00000 0.00000 0.00000 -3.09660 D58 3.09630 -0.00001 0.00000 -0.00028 -0.00028 3.09602 D59 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006845 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-2.343420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RPM6|ZDO|C10H14|JHT114|08-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.7495736358,1.1936957281,0.0039714933|C,-2.8 994898524,0.417557379,-0.6615599264|C,-4.2059024762,0.6189773572,0.042 0101827|C,-4.2063919948,3.3160571326,0.0415254737|C,-2.8993905129,3.51 67990845,-0.6611586362|C,-1.7505220666,2.7404807437,0.0059921906|H,-5. 5516275111,0.1973377227,-1.5667793617|H,-1.6714061337,0.8549424026,1.0 580350183|H,-2.6388288053,-0.6615770008,-0.6827727794|C,-5.4024863986, 0.585899223,-0.5608773065|C,-5.4026142285,3.3482302591,-0.5621089717|H ,-2.6383723869,4.5958367462,-0.6825350576|H,-1.6759506492,3.0767297068 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 22:39:09 2018.