Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6648. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_ 6pi_rxt4_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 2.2355 0.7532 -0.41577 C 1.17166 1.53952 0.38995 C -0.181 1.38824 -0.25193 C -0.12184 -1.30884 -0.31131 C 1.15135 -1.55972 0.4297 C 2.37433 -0.80359 -0.11771 H -1.46227 1.68013 1.43878 H 2.0343 0.91189 -1.54051 H 1.46265 2.60862 0.42879 C -1.35215 1.3715 0.40161 C -1.33264 -1.39083 0.26297 H 1.38241 -2.64879 0.4288 H 2.70944 -1.31989 -1.10344 C -2.50073 -0.66308 -0.26835 C -2.52041 0.6836 -0.18916 H -1.50244 -1.85809 1.2407 H -3.33428 -1.24087 -0.66289 H -3.35367 1.30135 -0.50446 H 0.00345 -0.93621 -1.33186 H -0.15503 1.17431 -1.33205 H 1.15299 1.19133 1.44295 H 3.26229 1.24568 -0.22091 H 3.2421 -0.96856 0.63345 H 1.01366 -1.291 1.5026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5489 estimate D2E/DX2 ! ! R2 R(1,6) 1.5911 estimate D2E/DX2 ! ! R3 R(1,8) 1.1536 estimate D2E/DX2 ! ! R4 R(1,22) 1.1553 estimate D2E/DX2 ! ! R5 R(2,3) 1.5049 estimate D2E/DX2 ! ! R6 R(2,9) 1.1087 estimate D2E/DX2 ! ! R7 R(2,21) 1.1092 estimate D2E/DX2 ! ! R8 R(3,10) 1.3413 estimate D2E/DX2 ! ! R9 R(3,20) 1.1014 estimate D2E/DX2 ! ! R10 R(4,5) 1.4943 estimate D2E/DX2 ! ! R11 R(4,11) 1.3426 estimate D2E/DX2 ! ! R12 R(4,19) 1.0937 estimate D2E/DX2 ! ! R13 R(5,6) 1.5385 estimate D2E/DX2 ! ! R14 R(5,12) 1.1133 estimate D2E/DX2 ! ! R15 R(5,24) 1.1146 estimate D2E/DX2 ! ! R16 R(6,13) 1.1621 estimate D2E/DX2 ! ! R17 R(6,23) 1.1595 estimate D2E/DX2 ! ! R18 R(7,10) 1.0877 estimate D2E/DX2 ! ! R19 R(10,15) 1.4789 estimate D2E/DX2 ! ! R20 R(11,14) 1.4752 estimate D2E/DX2 ! ! R21 R(11,16) 1.0969 estimate D2E/DX2 ! ! R22 R(14,15) 1.3492 estimate D2E/DX2 ! ! R23 R(14,17) 1.0883 estimate D2E/DX2 ! ! R24 R(15,18) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.3339 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.5151 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.8344 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.4184 estimate D2E/DX2 ! ! A5 A(6,1,22) 107.934 estimate D2E/DX2 ! ! A6 A(8,1,22) 105.1185 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1477 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.1166 estimate D2E/DX2 ! ! A9 A(1,2,21) 110.2439 estimate D2E/DX2 ! ! A10 A(3,2,9) 110.3526 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.9911 estimate D2E/DX2 ! ! A12 A(9,2,21) 105.8945 estimate D2E/DX2 ! ! A13 A(2,3,10) 125.33 estimate D2E/DX2 ! ! A14 A(2,3,20) 114.6215 estimate D2E/DX2 ! ! A15 A(10,3,20) 119.736 estimate D2E/DX2 ! ! A16 A(5,4,11) 123.0939 estimate D2E/DX2 ! ! A17 A(5,4,19) 114.9818 estimate D2E/DX2 ! ! A18 A(11,4,19) 121.5518 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.7284 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.9169 estimate D2E/DX2 ! ! A21 A(4,5,24) 109.3658 estimate D2E/DX2 ! ! A22 A(6,5,12) 108.3913 estimate D2E/DX2 ! ! A23 A(6,5,24) 108.7963 estimate D2E/DX2 ! ! A24 A(12,5,24) 105.2048 estimate D2E/DX2 ! ! A25 A(1,6,5) 118.5648 estimate D2E/DX2 ! ! A26 A(1,6,13) 107.5151 estimate D2E/DX2 ! ! A27 A(1,6,23) 109.0175 estimate D2E/DX2 ! ! A28 A(5,6,13) 108.2199 estimate D2E/DX2 ! ! A29 A(5,6,23) 107.1262 estimate D2E/DX2 ! ! A30 A(13,6,23) 105.6923 estimate D2E/DX2 ! ! A31 A(3,10,7) 123.3307 estimate D2E/DX2 ! ! A32 A(3,10,15) 120.0618 estimate D2E/DX2 ! ! A33 A(7,10,15) 115.6538 estimate D2E/DX2 ! ! A34 A(4,11,14) 121.998 estimate D2E/DX2 ! ! A35 A(4,11,16) 123.1553 estimate D2E/DX2 ! ! A36 A(14,11,16) 114.1172 estimate D2E/DX2 ! ! A37 A(11,14,15) 118.8692 estimate D2E/DX2 ! ! A38 A(11,14,17) 118.3679 estimate D2E/DX2 ! ! A39 A(15,14,17) 122.6883 estimate D2E/DX2 ! ! A40 A(10,15,14) 118.4394 estimate D2E/DX2 ! ! A41 A(10,15,18) 117.277 estimate D2E/DX2 ! ! A42 A(14,15,18) 124.257 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -83.2387 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 155.4789 estimate D2E/DX2 ! ! D3 D(6,1,2,21) 39.5815 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 41.3568 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -79.9256 estimate D2E/DX2 ! ! D6 D(8,1,2,21) 164.177 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 154.7276 estimate D2E/DX2 ! ! D8 D(22,1,2,9) 33.4452 estimate D2E/DX2 ! ! D9 D(22,1,2,21) -82.4522 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 26.0274 estimate D2E/DX2 ! ! D11 D(2,1,6,13) 149.0602 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -96.8124 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -98.1141 estimate D2E/DX2 ! ! D14 D(8,1,6,13) 24.9186 estimate D2E/DX2 ! ! D15 D(8,1,6,23) 139.046 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 148.0097 estimate D2E/DX2 ! ! D17 D(22,1,6,13) -88.9576 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 25.1699 estimate D2E/DX2 ! ! D19 D(1,2,3,10) 147.7343 estimate D2E/DX2 ! ! D20 D(1,2,3,20) -25.7931 estimate D2E/DX2 ! ! D21 D(9,2,3,10) -91.7239 estimate D2E/DX2 ! ! D22 D(9,2,3,20) 94.7487 estimate D2E/DX2 ! ! D23 D(21,2,3,10) 25.3536 estimate D2E/DX2 ! ! D24 D(21,2,3,20) -148.1737 estimate D2E/DX2 ! ! D25 D(2,3,10,7) 13.7868 estimate D2E/DX2 ! ! D26 D(2,3,10,15) -154.5445 estimate D2E/DX2 ! ! D27 D(20,3,10,7) -172.9911 estimate D2E/DX2 ! ! D28 D(20,3,10,15) 18.6776 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -151.8055 estimate D2E/DX2 ! ! D30 D(11,4,5,12) 85.7606 estimate D2E/DX2 ! ! D31 D(11,4,5,24) -29.2658 estimate D2E/DX2 ! ! D32 D(19,4,5,6) 21.277 estimate D2E/DX2 ! ! D33 D(19,4,5,12) -101.1568 estimate D2E/DX2 ! ! D34 D(19,4,5,24) 143.8167 estimate D2E/DX2 ! ! D35 D(5,4,11,14) 155.5357 estimate D2E/DX2 ! ! D36 D(5,4,11,16) -14.0982 estimate D2E/DX2 ! ! D37 D(19,4,11,14) -17.1038 estimate D2E/DX2 ! ! D38 D(19,4,11,16) 173.2623 estimate D2E/DX2 ! ! D39 D(4,5,6,1) 48.2197 estimate D2E/DX2 ! ! D40 D(4,5,6,13) -74.4612 estimate D2E/DX2 ! ! D41 D(4,5,6,23) 171.9987 estimate D2E/DX2 ! ! D42 D(12,5,6,1) 171.4744 estimate D2E/DX2 ! ! D43 D(12,5,6,13) 48.7935 estimate D2E/DX2 ! ! D44 D(12,5,6,23) -64.7465 estimate D2E/DX2 ! ! D45 D(24,5,6,1) -74.627 estimate D2E/DX2 ! ! D46 D(24,5,6,13) 162.6921 estimate D2E/DX2 ! ! D47 D(24,5,6,23) 49.1521 estimate D2E/DX2 ! ! D48 D(3,10,15,14) 69.4264 estimate D2E/DX2 ! ! D49 D(3,10,15,18) -112.3668 estimate D2E/DX2 ! ! D50 D(7,10,15,14) -99.7689 estimate D2E/DX2 ! ! D51 D(7,10,15,18) 78.438 estimate D2E/DX2 ! ! D52 D(4,11,14,15) -67.9731 estimate D2E/DX2 ! ! D53 D(4,11,14,17) 115.0819 estimate D2E/DX2 ! ! D54 D(16,11,14,15) 102.5268 estimate D2E/DX2 ! ! D55 D(16,11,14,17) -74.4181 estimate D2E/DX2 ! ! D56 D(11,14,15,10) 1.3449 estimate D2E/DX2 ! ! D57 D(11,14,15,18) -176.7268 estimate D2E/DX2 ! ! D58 D(17,14,15,10) 178.1507 estimate D2E/DX2 ! ! D59 D(17,14,15,18) 0.079 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 2.235495 0.753199 -0.415772 2 6 0 1.171663 1.539521 0.389952 3 6 0 -0.181000 1.388240 -0.251927 4 6 0 -0.121840 -1.308840 -0.311308 5 6 0 1.151351 -1.559721 0.429699 6 6 0 2.374325 -0.803586 -0.117710 7 1 0 -1.462266 1.680133 1.438782 8 1 0 2.034301 0.911893 -1.540508 9 1 0 1.462645 2.608622 0.428787 10 6 0 -1.352154 1.371504 0.401609 11 6 0 -1.332635 -1.390827 0.262974 12 1 0 1.382407 -2.648792 0.428798 13 1 0 2.709437 -1.319894 -1.103438 14 6 0 -2.500729 -0.663080 -0.268347 15 6 0 -2.520406 0.683603 -0.189162 16 1 0 -1.502442 -1.858087 1.240701 17 1 0 -3.334277 -1.240874 -0.662890 18 1 0 -3.353668 1.301354 -0.504458 19 1 0 0.003446 -0.936209 -1.331864 20 1 0 -0.155025 1.174311 -1.332051 21 1 0 1.152985 1.191329 1.442953 22 1 0 3.262292 1.245679 -0.220907 23 1 0 3.242096 -0.968556 0.633447 24 1 0 1.013656 -1.290995 1.502600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548945 0.000000 3 C 2.503911 1.504856 0.000000 4 C 3.133679 3.205944 2.698382 0.000000 5 C 2.690685 3.099563 3.306092 1.494339 0.000000 6 C 1.591130 2.682213 3.369243 2.554134 1.538526 7 H 4.239341 2.838556 2.141341 3.713962 4.283211 8 H 1.153557 2.205615 2.606704 3.330395 3.281797 9 H 2.180177 1.108673 2.157376 4.290086 4.179951 10 C 3.731171 2.529430 1.341265 3.034167 3.854920 11 C 4.217712 3.856757 3.051983 1.342589 2.495297 12 H 3.607575 4.193792 4.382380 2.146156 1.113312 13 H 2.234999 3.573684 4.051381 2.940021 2.199013 14 C 4.945644 4.332583 3.096664 2.465353 3.824777 15 C 4.761805 3.833972 2.444028 3.120556 4.347101 16 H 4.851277 4.406626 3.809565 2.148596 2.790943 17 H 5.921128 5.398386 4.126050 3.232334 4.627772 18 H 5.616679 4.619017 3.183888 4.158742 5.417896 19 H 2.945398 3.233979 2.569698 1.093657 2.193070 20 H 2.594511 2.204263 1.101412 2.684969 3.505041 21 H 2.195141 1.109233 2.165850 3.309600 2.931717 22 H 1.155345 2.197776 3.446382 4.241001 3.570662 23 H 2.253563 3.261354 4.249231 3.510615 2.182247 24 H 3.058067 3.045451 3.418167 2.140078 1.114581 6 7 8 9 10 6 C 0.000000 7 H 4.828142 0.000000 8 H 2.254515 4.657504 0.000000 9 H 3.573931 3.230679 2.661541 0.000000 10 C 4.345958 1.087706 3.930794 3.074783 0.000000 11 C 3.772443 3.290915 4.459969 4.882282 2.765877 12 H 2.165031 5.277483 4.120875 5.258026 4.862236 13 H 1.162125 5.732901 2.372280 4.397208 5.099540 14 C 4.879404 3.079504 4.966430 5.186363 2.430555 15 C 5.116173 2.182415 4.756428 4.466795 1.478861 16 H 4.241058 3.543988 5.283603 5.422401 3.340198 17 H 5.751224 4.056320 5.850320 6.246666 3.447679 18 H 6.114757 2.738075 5.500481 5.077083 2.198167 19 H 2.666988 4.082896 2.753795 4.218410 3.188749 20 H 3.432829 3.105197 2.214829 2.788307 2.116029 21 H 2.811944 2.660542 3.123434 1.770068 2.718930 22 H 2.235760 5.026407 1.833227 2.349137 4.657947 23 H 1.159516 5.458492 3.117842 4.000567 5.161082 24 H 2.171265 3.868057 3.892934 4.069604 3.728021 11 12 13 14 15 11 C 0.000000 12 H 2.996903 0.000000 13 H 4.267371 2.423783 0.000000 14 C 1.475250 4.416764 5.317388 0.000000 15 C 2.432794 5.169012 5.674606 1.349153 0.000000 16 H 1.096867 3.099477 4.850213 2.168374 3.088842 17 H 2.210493 5.041937 6.060264 1.088261 2.142526 18 H 3.452733 6.237389 6.632568 2.154589 1.084137 19 H 2.129624 2.816808 2.742586 2.734330 3.209266 20 H 3.242037 4.481116 3.805058 3.163827 2.672455 21 H 3.773352 3.978401 3.900371 4.440384 4.051591 22 H 5.319648 4.372984 2.768876 6.071081 5.810037 23 H 4.609092 2.514660 1.850387 5.821219 6.050847 24 H 2.655508 1.769927 3.109332 3.985151 4.387561 16 17 18 19 20 16 H 0.000000 17 H 2.712974 0.000000 18 H 4.056437 2.547234 0.000000 19 H 3.120200 3.417710 4.118435 0.000000 20 H 4.198812 4.048276 3.306413 2.116461 0.000000 21 H 4.048597 5.521386 4.910645 3.680688 3.067870 22 H 5.871316 7.063499 6.622268 4.076143 3.594133 23 H 4.865251 6.708452 7.067632 3.788449 4.471632 24 H 2.592476 4.857611 5.460959 3.029948 3.934310 21 22 23 24 21 H 0.000000 22 H 2.687110 0.000000 23 H 3.112039 2.373429 0.000000 24 H 2.486946 3.802835 2.413574 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 -2.216664 -0.811358 -0.409319 2 6 0 -1.135611 -1.563374 0.406173 3 6 0 0.213884 -1.387558 -0.236121 4 6 0 0.091461 1.306551 -0.325879 5 6 0 -1.188148 1.535740 0.411089 6 6 0 -2.392375 0.744980 -0.128909 7 1 0 1.499650 -1.630274 1.458941 8 1 0 -2.010467 -0.977889 -1.532014 9 1 0 -1.401447 -2.638515 0.456759 10 6 0 1.383547 -1.335973 0.418262 11 6 0 1.299316 1.423407 0.248558 12 1 0 -1.444719 2.619002 0.397730 13 1 0 -2.738355 1.242179 -1.120688 14 6 0 2.484809 0.717396 -0.273471 15 6 0 2.536018 -0.627480 -0.179131 16 1 0 1.456943 1.905468 1.221125 17 1 0 3.305022 1.310156 -0.673719 18 1 0 3.383933 -1.228977 -0.486695 19 1 0 -0.023830 0.919652 -1.342296 20 1 0 0.184170 -1.186430 -1.318606 21 1 0 -1.126363 -1.203047 1.455210 22 1 0 -3.231841 -1.325615 -0.209874 23 1 0 -3.264670 0.897929 0.619547 24 1 0 -1.045449 1.282378 1.487070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1468032 1.1224705 0.8051571 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.188888819012 -1.533245261460 -0.773501420161 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 -2.145994270653 -2.954348664336 0.767556650435 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 0.404182503054 -2.622104747324 -0.446204666914 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 0.172836515030 2.469023217177 -0.615822246593 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 -2.245273750131 2.902128524442 0.776844863060 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 -4.520933754030 1.407808473790 -0.243601908648 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 2.833928383568 -3.080770655308 2.756998523112 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 -3.799232384361 -1.847943062532 -2.895087456856 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 -2.648351851978 -4.986070403376 0.863150108177 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 2.614525791120 -2.524623678383 0.790401109232 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 2.455350765059 2.689849093281 0.469707152128 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 -2.730123422362 4.949196531592 0.751599882398 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 -5.174740327964 2.347377549559 -2.117792487758 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 4.695608663000 1.355681674004 -0.516786224161 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 4.792379723852 -1.185764699705 -0.338509009666 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 2.753223460736 3.600813244647 2.307592596878 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 6.245586901824 2.475835696923 -1.273145034575 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 6.394706251035 -2.322429694432 -0.919719561436 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 -0.045031375823 1.737890398651 -2.536570920679 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 0.348031297050 -2.242028358012 -2.491804076676 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 -2.128518407659 -2.273429640545 2.749947545056 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 -6.107293807880 -2.505049264436 -0.396604040690 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 -6.169332584075 1.696839939520 1.170774931502 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 -1.975612335846 2.423344128823 2.810154199284 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 299.7119249654 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) = 0.685612255043E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0020 ********************************************************************** 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 -- -1.06572 -1.01592 -0.99475 -0.91237 -0.90687 Alpha occ. eigenvalues -- -0.79915 -0.76621 -0.72865 -0.68187 -0.64570 Alpha occ. eigenvalues -- -0.59126 -0.57727 -0.57017 -0.54601 -0.53219 Alpha occ. eigenvalues -- -0.50257 -0.49059 -0.48095 -0.47156 -0.44410 Alpha occ. eigenvalues -- -0.43718 -0.42906 -0.41738 -0.40324 -0.36960 Alpha occ. eigenvalues -- -0.34429 -0.33221 Alpha virt. eigenvalues -- 0.03741 0.04464 0.06640 0.14661 0.14938 Alpha virt. eigenvalues -- 0.15669 0.15854 0.16887 0.18292 0.19337 Alpha virt. eigenvalues -- 0.19569 0.20683 0.21030 0.21455 0.21716 Alpha virt. eigenvalues -- 0.21931 0.22008 0.22052 0.22421 0.22643 Alpha virt. eigenvalues -- 0.22857 0.23330 0.23717 0.23848 0.24331 Alpha virt. eigenvalues -- 0.24538 0.25139 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06572 -1.01592 -0.99475 -0.91237 -0.90687 1 1 C 1S 0.20156 -0.32103 0.16372 0.28876 -0.25296 2 1PX 0.04920 -0.03259 0.05881 -0.06738 -0.04134 3 1PY 0.01154 -0.03118 -0.08353 0.08480 0.11737 4 1PZ 0.02521 -0.03593 0.02580 0.00056 -0.02558 5 2 C 1S 0.25491 -0.25910 0.35758 -0.06839 -0.29382 6 1PX 0.03738 0.05194 0.05744 -0.14641 0.10215 7 1PY 0.03762 -0.04052 -0.00310 0.03898 0.00337 8 1PZ -0.03458 0.03594 -0.03933 -0.01176 0.03328 9 3 C 1S 0.32657 -0.01956 0.38127 -0.27776 0.12900 10 1PX 0.02945 0.14981 -0.00712 -0.02647 0.22525 11 1PY 0.03380 0.01731 -0.02499 0.00837 0.01064 12 1PZ 0.04550 0.00091 0.07096 -0.04816 0.03325 13 4 C 1S 0.33051 -0.06666 -0.37362 -0.30029 -0.06909 14 1PX 0.03244 0.14532 -0.01453 -0.07755 -0.20426 15 1PY -0.02222 -0.01355 -0.04143 -0.01682 0.00488 16 1PZ 0.05125 -0.01658 -0.07873 -0.04617 0.00297 17 5 C 1S 0.26104 -0.29503 -0.33384 0.00620 0.30782 18 1PX 0.03782 0.04982 -0.06394 -0.17873 -0.07880 19 1PY -0.03746 0.04303 -0.00890 -0.04163 0.01023 20 1PZ -0.03165 0.02981 0.03068 -0.00030 -0.00738 21 6 C 1S 0.19555 -0.33464 -0.11284 0.35929 0.18220 22 1PX 0.05646 -0.05390 -0.05294 -0.03878 0.04746 23 1PY -0.00994 0.02127 -0.08945 -0.05154 0.13897 24 1PZ 0.01024 -0.01403 -0.02291 -0.00995 0.04057 25 7 H 1S 0.10977 0.07148 0.10921 -0.04697 0.14835 26 8 H 1S 0.08721 -0.12753 0.07327 0.11121 -0.10875 27 9 H 1S 0.09562 -0.10440 0.15669 -0.03070 -0.14660 28 10 C 1S 0.31285 0.20938 0.28216 -0.11566 0.37064 29 1PX -0.04181 0.08431 -0.10172 0.18362 0.00099 30 1PY 0.05696 0.06716 -0.02085 0.05771 -0.00601 31 1PZ -0.06351 -0.04329 -0.04349 0.00846 -0.04457 32 11 C 1S 0.31366 0.17163 -0.30772 -0.18551 -0.32933 33 1PX -0.04247 0.10163 0.09752 0.18845 -0.04664 34 1PY -0.06639 -0.06780 -0.00385 -0.04333 0.01361 35 1PZ -0.04967 -0.03129 0.03770 0.01708 0.04356 36 12 H 1S 0.09876 -0.11925 -0.14818 0.00515 0.15250 37 13 H 1S 0.07442 -0.13028 -0.05133 0.15543 0.08334 38 14 C 1S 0.28733 0.36729 -0.10529 0.29939 -0.23034 39 1PX -0.07745 -0.03179 0.05357 0.09995 0.05824 40 1PY -0.06052 -0.09747 -0.06320 -0.14251 -0.12324 41 1PZ 0.02892 0.02748 -0.01384 -0.00946 -0.01800 42 15 C 1S 0.28882 0.37765 0.06878 0.33364 0.14829 43 1PX -0.08313 -0.04597 -0.04614 0.07680 -0.07214 44 1PY 0.05687 0.08920 -0.07341 0.12072 -0.15932 45 1PZ 0.01892 0.01524 0.01686 -0.02157 0.03964 46 16 H 1S 0.10975 0.05677 -0.12066 -0.07249 -0.12945 47 17 H 1S 0.08750 0.12790 -0.04367 0.13730 -0.11376 48 18 H 1S 0.08871 0.13233 0.03185 0.15292 0.07817 49 19 H 1S 0.14368 -0.03221 -0.12022 -0.10638 -0.02180 50 20 H 1S 0.14159 -0.01339 0.13481 -0.09917 0.03422 51 21 H 1S 0.11302 -0.11001 0.14021 -0.02960 -0.10805 52 22 H 1S 0.07039 -0.12598 0.06761 0.13946 -0.12093 53 23 H 1S 0.07083 -0.13242 -0.04311 0.16623 0.08284 54 24 H 1S 0.11587 -0.12182 -0.13685 -0.00537 0.12236 6 7 8 9 10 O O O O O Eigenvalues -- -0.79915 -0.76621 -0.72865 -0.68187 -0.64570 1 1 C 1S -0.26812 0.23914 -0.00424 -0.27462 0.11097 2 1PX 0.14493 -0.01065 0.04650 0.03909 -0.05406 3 1PY -0.13574 -0.11931 0.04730 0.14237 -0.03171 4 1PZ 0.09998 -0.02584 -0.11779 0.14387 -0.02208 5 2 C 1S 0.33061 0.01374 -0.14923 0.19970 -0.04684 6 1PX 0.04398 -0.18596 0.12326 0.06839 -0.07205 7 1PY -0.07423 0.01614 0.05169 -0.06867 0.02529 8 1PZ 0.07809 -0.02783 -0.18290 0.21311 0.07808 9 3 C 1S -0.03060 -0.24130 0.29467 -0.11869 -0.14353 10 1PX -0.20249 -0.00024 -0.06007 -0.08847 0.13241 11 1PY -0.04239 0.02459 0.05519 -0.02057 -0.00246 12 1PZ 0.03629 -0.04146 -0.23524 0.13088 0.22346 13 4 C 1S -0.05946 0.29010 0.18237 0.21192 0.12443 14 1PX -0.19177 -0.05681 -0.10275 0.09478 -0.18353 15 1PY 0.03385 0.00529 -0.08430 -0.07654 -0.04230 16 1PZ 0.04673 -0.01661 -0.19590 -0.19535 -0.17681 17 5 C 1S 0.31355 -0.01965 -0.05186 -0.23762 0.06396 18 1PX 0.03041 0.22274 0.04757 -0.07944 0.08430 19 1PY 0.07249 0.00760 -0.03939 -0.12772 -0.00115 20 1PZ 0.07034 -0.05061 -0.14190 -0.19917 -0.10110 21 6 C 1S -0.23535 -0.25417 -0.00712 0.27859 -0.11236 22 1PX 0.13384 0.05457 0.03964 -0.11002 0.10103 23 1PY 0.14987 -0.12894 -0.00504 0.08822 -0.05654 24 1PZ 0.10627 -0.04665 -0.08609 -0.03930 -0.04329 25 7 H 1S -0.08415 0.03682 -0.24898 0.04077 0.25735 26 8 H 1S -0.14989 0.12633 0.08084 -0.21888 0.05387 27 9 H 1S 0.18497 0.02427 -0.12170 0.12887 -0.02407 28 10 C 1S -0.20761 0.05016 -0.25418 -0.02296 0.21953 29 1PX 0.03301 0.25205 -0.14455 0.06239 -0.10920 30 1PY 0.00744 0.04796 0.02609 0.00158 -0.07011 31 1PZ 0.01739 0.00905 -0.20616 0.08139 0.24753 32 11 C 1S -0.20123 -0.14996 -0.23358 -0.04156 -0.21077 33 1PX 0.05096 -0.26750 -0.04147 -0.12596 0.11876 34 1PY -0.00331 0.01094 -0.06637 -0.05326 -0.09127 35 1PZ 0.02265 -0.04066 -0.16055 -0.16113 -0.18667 36 12 H 1S 0.17496 -0.03611 -0.05207 -0.17228 0.01741 37 13 H 1S -0.14172 -0.12716 0.03410 0.18810 -0.05984 38 14 C 1S 0.16354 -0.26093 0.11468 -0.06087 0.24080 39 1PX 0.14482 0.02787 0.10320 -0.02361 0.09938 40 1PY -0.10860 -0.22634 -0.07739 -0.07294 0.15144 41 1PZ -0.04185 -0.02436 -0.12025 -0.03409 -0.07345 42 15 C 1S 0.14920 0.30470 0.00547 0.07139 -0.23766 43 1PX 0.13619 0.03574 0.08068 0.03992 -0.10001 44 1PY 0.12192 -0.17659 0.14335 -0.02687 0.16773 45 1PZ -0.05811 0.01387 -0.14201 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1PX -0.29699 0.14996 -0.19432 0.19562 0.37229 23 1PY 0.24432 0.56137 0.10318 0.18629 0.01892 24 1PZ -0.03896 0.17866 -0.09146 0.02887 0.09706 25 7 H 1S -0.01538 0.00115 0.06204 -0.03233 0.03877 26 8 H 1S 0.00060 0.07991 -0.09937 0.01206 -0.12088 27 9 H 1S 0.05691 0.10629 0.06879 0.00750 0.00628 28 10 C 1S -0.02680 -0.00999 0.16238 -0.01559 0.07853 29 1PX -0.13482 0.05460 0.21046 -0.09748 0.00698 30 1PY -0.06615 0.01843 0.21828 -0.04469 0.06215 31 1PZ 0.03153 0.00594 -0.13814 0.03486 -0.07594 32 11 C 1S -0.03252 -0.04544 0.11200 0.08318 -0.12495 33 1PX -0.11993 0.02678 0.12298 0.23009 -0.07562 34 1PY 0.07875 0.04711 -0.13799 -0.14858 0.12109 35 1PZ 0.02575 0.02421 -0.07425 -0.08973 0.10212 36 12 H 1S -0.08428 -0.11746 -0.02773 -0.00200 -0.00270 37 13 H 1S -0.11530 0.04844 -0.11188 -0.04815 0.00311 38 14 C 1S 0.06378 0.02106 -0.10324 -0.13335 0.08837 39 1PX -0.11271 -0.02747 0.17886 0.21763 -0.14316 40 1PY 0.05007 0.03620 -0.03604 -0.19652 0.15220 41 1PZ 0.04782 0.00217 -0.08077 -0.07756 0.03068 42 15 C 1S 0.06551 -0.01145 -0.16115 0.04992 -0.04628 43 1PX -0.11498 0.02645 0.27935 -0.06480 0.05913 44 1PY -0.04793 0.03113 0.16322 -0.13593 0.12377 45 1PZ 0.05450 -0.01328 -0.12846 0.03580 -0.01556 46 16 H 1S -0.02068 -0.01935 0.03276 0.06654 -0.05023 47 17 H 1S 0.03865 -0.02507 -0.09311 0.03497 -0.05030 48 18 H 1S 0.04355 0.00372 -0.05128 -0.08151 0.07731 49 19 H 1S -0.00338 0.05210 -0.06891 -0.03842 0.09270 50 20 H 1S -0.01721 0.03127 -0.09890 -0.00092 -0.08892 51 21 H 1S -0.01144 -0.09079 0.08591 -0.01003 0.12720 52 22 H 1S -0.09958 0.14120 0.04754 -0.01287 0.08140 53 23 H 1S -0.11740 -0.00897 0.00727 0.11380 0.04068 54 24 H 1S 0.01705 -0.05223 0.08627 0.04922 -0.12183 36 37 38 39 40 V V V V V Eigenvalues -- 0.18292 0.19337 0.19569 0.20683 0.21030 1 1 C 1S -0.01992 0.04660 -0.03275 0.12300 -0.12262 2 1PX -0.18777 0.01740 -0.25028 -0.24171 -0.19953 3 1PY -0.07389 -0.01504 0.01874 -0.13814 -0.07167 4 1PZ 0.14239 0.06330 0.19974 0.18443 0.12502 5 2 C 1S -0.03334 -0.08782 0.08561 0.06326 0.14348 6 1PX -0.19889 -0.17856 0.10101 0.09480 0.09876 7 1PY -0.04399 -0.08430 0.08402 -0.22649 0.29883 8 1PZ 0.11319 0.18611 -0.10590 -0.14663 0.02833 9 3 C 1S 0.16344 0.18624 -0.09860 -0.07005 -0.13620 10 1PX -0.15498 -0.17286 0.09422 0.03895 0.25432 11 1PY -0.04744 -0.03015 0.01842 0.06653 -0.06616 12 1PZ 0.13635 0.15896 -0.07027 -0.10609 0.23180 13 4 C 1S 0.14779 -0.13969 -0.17668 0.01644 -0.05392 14 1PX -0.11044 0.10947 0.22584 -0.07207 0.06580 15 1PY 0.06207 -0.04339 -0.04859 -0.08082 0.05570 16 1PZ 0.13180 -0.10905 -0.16294 -0.00580 0.16809 17 5 C 1S -0.05738 0.03770 0.10731 -0.02368 0.03227 18 1PX -0.09157 0.09083 0.24758 -0.03212 -0.01521 19 1PY 0.04453 0.00782 -0.17224 0.39080 0.03268 20 1PZ 0.19742 -0.18350 -0.14324 -0.13147 0.01949 21 6 C 1S 0.07092 -0.03830 -0.04910 0.18652 0.09183 22 1PX -0.02510 0.06399 -0.10901 0.03987 0.03603 23 1PY -0.04982 0.05275 -0.02459 0.08753 -0.00193 24 1PZ 0.24864 -0.23314 0.32744 -0.07834 -0.21830 25 7 H 1S -0.01209 0.01021 0.02611 0.05715 -0.22009 26 8 H 1S 0.21368 0.02932 0.27908 0.13068 0.21269 27 9 H 1S -0.07786 -0.06579 0.05296 -0.23843 0.20632 28 10 C 1S 0.14778 0.12817 -0.01154 -0.02421 -0.02751 29 1PX 0.27076 0.29799 -0.04566 -0.09272 0.09414 30 1PY 0.14075 0.10121 -0.02296 -0.03079 -0.02401 31 1PZ -0.10296 -0.12190 -0.01456 -0.03751 0.23295 32 11 C 1S 0.09214 -0.10939 -0.12992 0.00929 0.04165 33 1PX 0.22251 -0.26248 -0.19737 -0.01679 0.08559 34 1PY -0.10229 0.09745 0.08708 0.00614 0.04220 35 1PZ -0.04160 0.11954 0.09198 -0.08254 0.10186 36 12 H 1S -0.01256 -0.02814 0.15024 -0.37195 -0.05177 37 13 H 1S 0.20179 -0.18942 0.29625 -0.20834 -0.23263 38 14 C 1S -0.06063 0.09472 0.05782 -0.00905 0.00378 39 1PX 0.20234 -0.15213 -0.18036 -0.00269 0.01720 40 1PY -0.01638 0.31229 0.12255 -0.05496 -0.02928 41 1PZ -0.10429 0.06351 0.07968 0.01364 -0.01188 42 15 C 1S -0.09153 -0.08583 -0.01673 0.00173 0.03099 43 1PX 0.25569 0.16833 -0.07169 -0.03832 -0.00957 44 1PY 0.10325 0.30505 0.08980 -0.04497 -0.05689 45 1PZ -0.13020 -0.12532 0.02888 0.03422 -0.01885 46 16 H 1S -0.02445 -0.03209 0.01491 0.06115 -0.15824 47 17 H 1S -0.16041 -0.12499 0.05484 0.04405 -0.00281 48 18 H 1S -0.12807 0.08117 0.14147 0.01256 -0.05396 49 19 H 1S 0.02552 0.00858 -0.00271 -0.04993 0.21160 50 20 H 1S -0.00001 0.00220 -0.00681 -0.05897 0.33838 51 21 H 1S -0.06726 -0.08921 -0.00688 0.18037 -0.25329 52 22 H 1S -0.23320 -0.04828 -0.22894 -0.35915 -0.13132 53 23 H 1S -0.25520 0.23527 -0.25521 -0.05039 0.10113 54 24 H 1S -0.14392 0.16060 -0.03354 0.26481 -0.01911 41 42 43 44 45 V V V V V Eigenvalues -- 0.21455 0.21716 0.21931 0.22008 0.22052 1 1 C 1S -0.19844 0.02434 0.04870 -0.07378 -0.40904 2 1PX 0.02948 -0.20546 0.00066 -0.01401 0.17292 3 1PY -0.01639 -0.01192 -0.02322 0.14866 0.10859 4 1PZ 0.00491 0.23116 -0.04768 0.01599 0.22448 5 2 C 1S -0.04711 0.01041 0.03490 0.09260 0.06768 6 1PX -0.00640 0.06526 -0.00316 -0.07006 -0.03944 7 1PY 0.33871 0.04866 -0.01906 -0.20730 -0.04149 8 1PZ 0.11505 0.01622 0.01917 -0.16773 0.01726 9 3 C 1S 0.07099 0.00828 -0.00053 -0.15946 -0.18037 10 1PX 0.01963 -0.04837 0.05744 -0.00896 -0.22796 11 1PY -0.04862 0.01950 -0.02680 -0.01390 -0.01350 12 1PZ -0.00750 -0.19922 0.09487 0.15124 -0.13962 13 4 C 1S -0.00528 0.09273 0.13568 -0.14017 -0.00283 14 1PX -0.25393 -0.12462 -0.00046 -0.11233 0.03163 15 1PY -0.10337 0.02580 -0.05991 0.00307 0.02028 16 1PZ -0.18762 -0.03680 -0.12528 0.03007 0.06898 17 5 C 1S -0.05433 -0.10216 -0.08668 0.04021 -0.00937 18 1PX -0.07881 -0.04469 0.06832 -0.08307 -0.01973 19 1PY 0.26898 -0.21092 -0.08501 0.05051 0.00197 20 1PZ -0.10756 0.20495 0.07511 -0.06414 -0.03091 21 6 C 1S -0.03447 -0.22051 0.17732 -0.35065 0.15173 22 1PX 0.10996 0.25192 -0.07025 0.17371 -0.11166 23 1PY -0.15129 0.02726 0.10304 -0.11686 -0.02262 24 1PZ 0.11635 -0.25577 -0.02240 0.08406 -0.09348 25 7 H 1S 0.02875 0.15943 -0.21682 -0.25872 0.03992 26 8 H 1S 0.13157 0.23075 -0.06734 0.04540 0.42512 27 9 H 1S 0.34072 0.05694 -0.04144 -0.26354 -0.10236 28 10 C 1S -0.03414 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-0.05811 48 18 H 1S -0.01169 0.02582 0.12854 0.06175 0.16232 49 19 H 1S -0.24091 -0.10940 -0.24490 0.09679 0.06679 50 20 H 1S -0.04782 -0.20133 0.12110 0.25333 -0.03380 51 21 H 1S -0.21136 -0.04345 -0.02705 0.15650 -0.05259 52 22 H 1S 0.13332 -0.22899 -0.02194 0.08118 0.37973 53 23 H 1S 0.03007 0.44215 -0.14784 0.27952 -0.11951 54 24 H 1S 0.22347 -0.17310 -0.03985 0.03955 0.04320 46 47 48 49 50 V V V V V Eigenvalues -- 0.22421 0.22643 0.22857 0.23330 0.23717 1 1 C 1S 0.07331 -0.15602 0.13414 0.00493 0.12908 2 1PX -0.00960 0.00620 -0.05006 -0.00715 -0.02971 3 1PY -0.05682 0.09436 -0.05064 0.00716 -0.07843 4 1PZ -0.02778 0.10858 -0.08433 -0.05217 -0.00692 5 2 C 1S -0.12474 -0.01092 0.09498 0.20740 -0.18396 6 1PX 0.04498 -0.02533 0.07016 0.01645 0.08335 7 1PY 0.14339 -0.08037 0.03258 -0.02068 0.08508 8 1PZ 0.05513 -0.19626 0.11603 0.11799 -0.01890 9 3 C 1S 0.04377 0.00731 -0.27035 -0.12809 -0.21953 10 1PX -0.08371 0.13913 -0.15232 -0.01724 -0.23530 11 1PY -0.01792 0.02523 -0.00540 -0.01255 -0.03530 12 1PZ -0.14491 0.10213 -0.01552 -0.03774 -0.06657 13 4 C 1S 0.12138 0.23061 0.13592 -0.21871 -0.20152 14 1PX 0.26776 0.06566 0.03743 -0.02076 -0.26595 15 1PY 0.01759 0.00118 0.00722 0.00433 0.00417 16 1PZ 0.19532 -0.02568 -0.01863 -0.04670 -0.06842 17 5 C 1S 0.03356 -0.18840 0.05244 0.30925 -0.27226 18 1PX -0.10828 -0.06305 -0.04612 0.05187 0.08567 19 1PY 0.11010 -0.05647 0.03270 0.05243 -0.08770 20 1PZ -0.19426 -0.09207 0.05782 0.13469 -0.07179 21 6 C 1S -0.15082 -0.06472 -0.05525 -0.02001 0.10205 22 1PX 0.03851 0.06046 0.03612 -0.03984 0.01140 23 1PY -0.10933 -0.01274 -0.01606 -0.03147 0.09284 24 1PZ 0.05329 -0.00828 0.00288 -0.01925 0.04339 25 7 H 1S 0.04803 -0.03894 -0.13824 0.19189 -0.13268 26 8 H 1S -0.07114 0.18851 -0.15664 -0.04542 -0.09523 27 9 H 1S 0.21794 -0.07137 -0.01286 -0.14169 0.19717 28 10 C 1S 0.01339 -0.13771 0.19834 -0.06368 0.25324 29 1PX -0.07774 -0.02506 -0.18669 -0.16925 -0.21085 30 1PY 0.04168 -0.08148 -0.10293 0.03399 -0.00791 31 1PZ -0.04478 0.13810 -0.02248 -0.13184 -0.04228 32 11 C 1S -0.17770 -0.18687 -0.07083 -0.03326 0.28184 33 1PX 0.17435 0.07293 0.13433 -0.23416 -0.20865 34 1PY 0.10615 -0.06348 -0.12865 -0.05288 0.00004 35 1PZ 0.19380 0.01784 -0.08519 -0.12269 -0.01751 36 12 H 1S -0.15377 0.14597 -0.06898 -0.21351 0.24443 37 13 H 1S 0.17594 0.04344 0.05602 0.00494 -0.06016 38 14 C 1S 0.35919 0.04332 -0.18415 0.21752 0.10414 39 1PX 0.12099 0.12377 0.17332 0.09114 0.12631 40 1PY -0.05742 0.35083 0.24910 0.14654 0.05791 41 1PZ -0.09038 -0.08937 -0.10447 -0.02087 -0.04852 42 15 C 1S -0.17082 0.36184 0.02887 0.17737 0.07124 43 1PX -0.04827 0.01351 -0.24319 0.12364 0.10224 44 1PY -0.20795 0.00932 0.37767 -0.19487 -0.07799 45 1PZ 0.06232 -0.01620 0.09346 -0.01599 -0.02170 46 16 H 1S -0.09240 0.13912 0.15985 0.17911 -0.16622 47 17 H 1S -0.35036 -0.31077 -0.14044 -0.28312 -0.18992 48 18 H 1S 0.07972 -0.27200 0.35741 -0.30279 -0.15598 49 19 H 1S 0.12192 -0.20622 -0.12541 0.12293 0.06087 50 20 H 1S -0.16845 0.09070 0.20278 0.05646 0.09786 51 21 H 1S -0.01854 0.18679 -0.16742 -0.21501 0.09843 52 22 H 1S -0.07473 0.10934 -0.11401 0.00781 -0.11633 53 23 H 1S 0.09433 0.06771 0.05917 0.01217 -0.08278 54 24 H 1S 0.18105 0.18518 -0.06394 -0.29570 0.19658 51 52 53 54 V V V V Eigenvalues -- 0.23848 0.24331 0.24538 0.25139 1 1 C 1S -0.04779 -0.02446 0.02118 0.01111 2 1PX 0.04408 -0.03070 -0.00486 -0.01400 3 1PY -0.02523 0.04943 -0.00519 0.01248 4 1PZ 0.11537 -0.05458 -0.01019 -0.02282 5 2 C 1S -0.33157 0.25529 -0.12706 0.15322 6 1PX 0.00238 -0.04745 -0.01869 -0.00087 7 1PY 0.03087 -0.06611 0.02572 -0.03240 8 1PZ -0.21338 0.08587 -0.09450 0.11671 9 3 C 1S 0.18679 0.16537 -0.09536 0.16589 10 1PX 0.04327 0.23549 0.00603 0.04084 11 1PY 0.03108 0.03854 -0.05647 0.05753 12 1PZ 0.00112 0.03085 0.28096 -0.26904 13 4 C 1S -0.19310 -0.10507 -0.14445 -0.18694 14 1PX -0.07203 -0.19991 -0.01425 -0.00691 15 1PY 0.02895 -0.01191 0.11122 0.11705 16 1PZ -0.02026 -0.08844 0.27025 0.29016 17 5 C 1S 0.23761 -0.15699 -0.15116 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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 0.85283 52 22 H 1S 0.00000 0.87643 53 23 H 1S 0.00000 0.00000 0.87400 54 24 H 1S 0.00000 0.00000 0.00000 0.85548 Gross orbital populations: 1 1 1 C 1S 1.11003 2 1PX 1.05918 3 1PY 0.98392 4 1PZ 1.08932 5 2 C 1S 1.08535 6 1PX 0.98939 7 1PY 1.10162 8 1PZ 1.09286 9 3 C 1S 1.11677 10 1PX 0.95334 11 1PY 0.97558 12 1PZ 1.06248 13 4 C 1S 1.11217 14 1PX 0.95369 15 1PY 0.97740 16 1PZ 1.05218 17 5 C 1S 1.08303 18 1PX 0.99514 19 1PY 1.09685 20 1PZ 1.10097 21 6 C 1S 1.10965 22 1PX 1.03311 23 1PY 0.98572 24 1PZ 1.11642 25 7 H 1S 0.84987 26 8 H 1S 0.86983 27 9 H 1S 0.86238 28 10 C 1S 1.10539 29 1PX 0.98985 30 1PY 1.03798 31 1PZ 1.07428 32 11 C 1S 1.10514 33 1PX 0.98454 34 1PY 1.04827 35 1PZ 1.07685 36 12 H 1S 0.86076 37 13 H 1S 0.87229 38 14 C 1S 1.10888 39 1PX 1.02813 40 1PY 0.99458 41 1PZ 1.01093 42 15 C 1S 1.10928 43 1PX 1.03363 44 1PY 0.99348 45 1PZ 1.01220 46 16 H 1S 0.84942 47 17 H 1S 0.85581 48 18 H 1S 0.85524 49 19 H 1S 0.85633 50 20 H 1S 0.85975 51 21 H 1S 0.85283 52 22 H 1S 0.87643 53 23 H 1S 0.87400 54 24 H 1S 0.85548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269224 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.108163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.275985 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.244901 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 0.849871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869828 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862382 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.207498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.214804 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860763 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 0.872292 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.142519 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849423 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855812 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855244 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 0.856332 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859749 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.852832 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876427 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873998 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855476 Mulliken charges: 1 1 C -0.242449 2 C -0.269224 3 C -0.108163 4 C -0.095435 5 C -0.275985 6 C -0.244901 7 H 0.150129 8 H 0.130172 9 H 0.137618 10 C -0.207498 11 C -0.214804 12 H 0.139237 13 H 0.127708 14 C -0.142519 15 C -0.148593 16 H 0.150577 17 H 0.144188 18 H 0.144756 19 H 0.143668 20 H 0.140251 21 H 0.147168 22 H 0.123573 23 H 0.126002 24 H 0.144524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011296 2 C 0.015562 3 C 0.032088 4 C 0.048233 5 C 0.007776 6 C 0.008809 10 C -0.057370 11 C -0.064227 14 C 0.001669 15 C -0.003837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2967 Y= 0.0517 Z= 0.1422 Tot= 1.3055 N-N= 2.997119249654D+02 E-N=-5.317603846414D+02 KE=-3.461261380832D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.065717 -1.110931 2 O -1.015922 -1.055523 3 O -0.994749 -1.040008 4 O -0.912375 -0.940629 5 O -0.906870 -0.942145 6 O -0.799155 -0.835291 7 O -0.766211 -0.793845 8 O -0.728650 -0.773196 9 O -0.681868 -0.733416 10 O -0.645700 -0.689123 11 O -0.591262 -0.603285 12 O -0.577267 -0.586679 13 O -0.570170 -0.588102 14 O -0.546009 -0.542660 15 O -0.532188 -0.540941 16 O -0.502573 -0.538773 17 O -0.490595 -0.524541 18 O -0.480955 -0.505436 19 O -0.471560 -0.468638 20 O -0.444100 -0.482674 21 O -0.437184 -0.478138 22 O -0.429064 -0.462596 23 O -0.417377 -0.438880 24 O -0.403240 -0.454628 25 O -0.369604 -0.404927 26 O -0.344287 -0.392171 27 O -0.332214 -0.379130 28 V 0.037411 -0.282373 29 V 0.044637 -0.289063 30 V 0.066404 -0.269009 31 V 0.146610 -0.210306 32 V 0.149376 -0.218214 33 V 0.156688 -0.221566 34 V 0.158538 -0.197578 35 V 0.168865 -0.222827 36 V 0.182918 -0.227798 37 V 0.193371 -0.198240 38 V 0.195686 -0.230189 39 V 0.206827 -0.251324 40 V 0.210303 -0.249319 41 V 0.214551 -0.237858 42 V 0.217165 -0.242644 43 V 0.219310 -0.252443 44 V 0.220076 -0.257416 45 V 0.220521 -0.251047 46 V 0.224205 -0.226470 47 V 0.226432 -0.240745 48 V 0.228570 -0.216728 49 V 0.233297 -0.246599 50 V 0.237172 -0.225158 51 V 0.238485 -0.245082 52 V 0.243314 -0.223552 53 V 0.245384 -0.236485 54 V 0.251393 -0.234827 Total kinetic energy from orbitals=-3.461261380832D+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 0.013062894 -0.011747284 -0.004301695 2 6 0.002893626 -0.003413345 -0.008309206 3 6 0.001565664 0.001273014 0.000568215 4 6 -0.001845705 0.001463136 0.000829536 5 6 0.006468138 -0.001683891 0.000727167 6 6 0.016096104 0.012667331 -0.011103271 7 1 -0.000454560 -0.000018514 -0.000340283 8 1 0.004615160 -0.005925783 0.023080276 9 1 -0.000324306 -0.000264340 -0.000039297 10 6 0.002804192 -0.001888188 -0.000874508 11 6 -0.000064295 -0.001546073 0.000385004 12 1 -0.000149324 0.000893392 0.000029163 13 1 -0.006953971 0.013742346 0.022334091 14 6 -0.001726298 0.003865296 -0.000751756 15 6 0.001840823 -0.001363269 0.001194930 16 1 0.001391352 0.001650961 -0.003358486 17 1 0.001590751 -0.000038474 0.000698884 18 1 -0.000815531 -0.001033489 -0.000381943 19 1 -0.000813889 -0.000768040 0.000873220 20 1 0.000500097 0.000588336 0.003781629 21 1 -0.000127204 0.000021596 -0.001813276 22 1 -0.020821525 -0.012517674 -0.004099268 23 1 -0.018993412 0.006206021 -0.017496480 24 1 0.000261220 -0.000163066 -0.001632646 ------------------------------------------------------------------- Cartesian Forces: Max 0.023080276 RMS 0.007204804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033940157 RMS 0.005743064 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00583 0.00841 0.01068 0.01259 Eigenvalues --- 0.01670 0.01834 0.01924 0.02069 0.02125 Eigenvalues --- 0.02247 0.02581 0.02958 0.03419 0.03503 Eigenvalues --- 0.04225 0.04624 0.04841 0.05347 0.05696 Eigenvalues --- 0.07502 0.09016 0.09086 0.09279 0.09409 Eigenvalues --- 0.09759 0.11103 0.12039 0.12910 0.13988 Eigenvalues --- 0.15755 0.15823 0.15914 0.15930 0.15986 Eigenvalues --- 0.15996 0.18855 0.18891 0.21969 0.21987 Eigenvalues --- 0.22010 0.22018 0.24353 0.27231 0.27650 Eigenvalues --- 0.27873 0.28235 0.28289 0.28391 0.30616 Eigenvalues --- 0.32120 0.32252 0.32514 0.32681 0.32741 Eigenvalues --- 0.33526 0.34031 0.34177 0.34393 0.34841 Eigenvalues --- 0.35014 0.35079 0.35499 0.53785 0.54561 Eigenvalues --- 0.56779 RFO step: Lambda=-1.49772509D-02 EMin= 2.68354956D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03321451 RMS(Int)= 0.00034314 Iteration 2 RMS(Cart)= 0.00046308 RMS(Int)= 0.00009543 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00009543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92708 -0.00961 0.00000 -0.03298 -0.03297 2.89411 R2 3.00680 -0.03394 0.00000 -0.13143 -0.13142 2.87538 R3 2.17991 -0.02412 0.00000 -0.08071 -0.08071 2.09920 R4 2.18328 -0.02453 0.00000 -0.08251 -0.08251 2.10077 R5 2.84377 -0.00537 0.00000 -0.01686 -0.01689 2.82687 R6 2.09509 -0.00034 0.00000 -0.00100 -0.00100 2.09409 R7 2.09615 -0.00173 0.00000 -0.00505 -0.00505 2.09110 R8 2.53462 -0.00250 0.00000 -0.00433 -0.00435 2.53027 R9 2.08137 -0.00381 0.00000 -0.01088 -0.01088 2.07049 R10 2.82389 0.00081 0.00000 0.00319 0.00322 2.82711 R11 2.53713 -0.00311 0.00000 -0.00526 -0.00524 2.53188 R12 2.06671 -0.00117 0.00000 -0.00326 -0.00326 2.06345 R13 2.90739 -0.00562 0.00000 -0.01857 -0.01855 2.88885 R14 2.10385 -0.00090 0.00000 -0.00268 -0.00268 2.10117 R15 2.10625 -0.00164 0.00000 -0.00489 -0.00489 2.10136 R16 2.19610 -0.02705 0.00000 -0.09282 -0.09282 2.10328 R17 2.19117 -0.02643 0.00000 -0.08999 -0.08999 2.10117 R18 2.05547 -0.00028 0.00000 -0.00078 -0.00078 2.05469 R19 2.79464 -0.00044 0.00000 -0.00178 -0.00183 2.79282 R20 2.78782 -0.00081 0.00000 -0.00147 -0.00145 2.78637 R21 2.07278 -0.00391 0.00000 -0.01101 -0.01101 2.06177 R22 2.54953 -0.00338 0.00000 -0.00584 -0.00587 2.54366 R23 2.05652 -0.00145 0.00000 -0.00398 -0.00398 2.05254 R24 2.04872 0.00015 0.00000 0.00040 0.00040 2.04913 A1 2.04786 0.00394 0.00000 0.02360 0.02366 2.07152 A2 1.89395 0.00020 0.00000 0.00888 0.00908 1.90303 A3 1.88207 0.00047 0.00000 0.00755 0.00766 1.88972 A4 1.90971 -0.00292 0.00000 -0.02458 -0.02480 1.88492 A5 1.88380 -0.00288 0.00000 -0.02022 -0.02041 1.86339 A6 1.83466 0.00096 0.00000 0.00318 0.00279 1.83745 A7 1.92244 0.00064 0.00000 0.00516 0.00517 1.92761 A8 1.90444 0.00097 0.00000 0.00644 0.00641 1.91086 A9 1.92412 -0.00128 0.00000 -0.00841 -0.00841 1.91571 A10 1.92602 -0.00056 0.00000 0.00097 0.00094 1.92696 A11 1.93716 -0.00004 0.00000 -0.00608 -0.00611 1.93105 A12 1.84821 0.00026 0.00000 0.00191 0.00193 1.85014 A13 2.18742 0.00092 0.00000 0.00121 0.00112 2.18854 A14 2.00052 -0.00098 0.00000 -0.00437 -0.00436 1.99616 A15 2.08979 0.00001 0.00000 0.00195 0.00196 2.09175 A16 2.14839 0.00080 0.00000 0.00334 0.00342 2.15181 A17 2.00681 0.00031 0.00000 0.00220 0.00217 2.00898 A18 2.12148 -0.00115 0.00000 -0.00568 -0.00572 2.11576 A19 2.00239 -0.00278 0.00000 -0.01196 -0.01200 1.99039 A20 1.91841 0.00104 0.00000 0.00697 0.00698 1.92539 A21 1.90879 0.00074 0.00000 -0.00058 -0.00061 1.90818 A22 1.89179 0.00142 0.00000 0.00656 0.00660 1.89838 A23 1.89885 0.00005 0.00000 -0.00203 -0.00207 1.89678 A24 1.83617 -0.00028 0.00000 0.00220 0.00219 1.83836 A25 2.06935 0.00394 0.00000 0.02302 0.02309 2.09243 A26 1.87649 -0.00256 0.00000 -0.01886 -0.01906 1.85743 A27 1.90271 -0.00304 0.00000 -0.02293 -0.02316 1.87955 A28 1.88879 0.00041 0.00000 0.00718 0.00727 1.89606 A29 1.86970 0.00028 0.00000 0.00977 0.00995 1.87966 A30 1.84468 0.00072 0.00000 -0.00010 -0.00046 1.84422 A31 2.15253 0.00075 0.00000 0.00319 0.00320 2.15573 A32 2.09547 -0.00093 0.00000 -0.00008 -0.00012 2.09536 A33 2.01854 0.00017 0.00000 -0.00177 -0.00177 2.01677 A34 2.12927 -0.00089 0.00000 0.00120 0.00113 2.13040 A35 2.14946 -0.00046 0.00000 -0.00608 -0.00608 2.14338 A36 1.99172 0.00121 0.00000 0.00295 0.00294 1.99466 A37 2.07466 -0.00087 0.00000 -0.00005 -0.00012 2.07454 A38 2.06591 -0.00055 0.00000 -0.00566 -0.00563 2.06028 A39 2.14132 0.00145 0.00000 0.00563 0.00567 2.14698 A40 2.06716 -0.00020 0.00000 0.00110 0.00096 2.06812 A41 2.04687 0.00149 0.00000 0.00749 0.00755 2.05442 A42 2.16869 -0.00127 0.00000 -0.00844 -0.00838 2.16031 D1 -1.45279 0.00010 0.00000 0.00770 0.00774 -1.44505 D2 2.71362 -0.00022 0.00000 -0.00087 -0.00088 2.71274 D3 0.69083 -0.00038 0.00000 -0.00215 -0.00214 0.68869 D4 0.72181 -0.00068 0.00000 -0.00009 0.00002 0.72183 D5 -1.39496 -0.00101 0.00000 -0.00865 -0.00860 -1.40357 D6 2.86543 -0.00116 0.00000 -0.00994 -0.00986 2.85557 D7 2.70051 0.00077 0.00000 0.01182 0.01181 2.71232 D8 0.58373 0.00044 0.00000 0.00326 0.00319 0.58692 D9 -1.43906 0.00029 0.00000 0.00197 0.00193 -1.43713 D10 0.45426 -0.00039 0.00000 0.00520 0.00522 0.45949 D11 2.60159 0.00086 0.00000 0.01560 0.01545 2.61704 D12 -1.68969 -0.00114 0.00000 -0.00577 -0.00556 -1.69525 D13 -1.71241 -0.00121 0.00000 -0.00405 -0.00383 -1.71625 D14 0.43491 0.00004 0.00000 0.00636 0.00640 0.44131 D15 2.42681 -0.00196 0.00000 -0.01501 -0.01461 2.41220 D16 2.58326 0.00067 0.00000 0.01543 0.01526 2.59852 D17 -1.55260 0.00192 0.00000 0.02584 0.02549 -1.52711 D18 0.43930 -0.00008 0.00000 0.00447 0.00448 0.44378 D19 2.57845 -0.00196 0.00000 -0.03010 -0.03012 2.54833 D20 -0.45017 -0.00138 0.00000 -0.01775 -0.01776 -0.46793 D21 -1.60088 -0.00070 0.00000 -0.01811 -0.01811 -1.61899 D22 1.65368 -0.00012 0.00000 -0.00576 -0.00574 1.64793 D23 0.44250 -0.00075 0.00000 -0.01888 -0.01888 0.42362 D24 -2.58612 -0.00017 0.00000 -0.00652 -0.00651 -2.59263 D25 0.24063 -0.00031 0.00000 0.00615 0.00619 0.24682 D26 -2.69731 -0.00027 0.00000 -0.00178 -0.00170 -2.69901 D27 -3.01926 -0.00098 0.00000 -0.00716 -0.00717 -3.02644 D28 0.32599 -0.00093 0.00000 -0.01509 -0.01507 0.31092 D29 -2.64951 0.00149 0.00000 0.01406 0.01403 -2.63547 D30 1.49681 0.00082 0.00000 0.00865 0.00866 1.50547 D31 -0.51078 0.00016 0.00000 0.00246 0.00246 -0.50832 D32 0.37135 0.00101 0.00000 0.01241 0.01239 0.38374 D33 -1.76552 0.00034 0.00000 0.00700 0.00702 -1.75850 D34 2.51008 -0.00032 0.00000 0.00081 0.00082 2.51090 D35 2.71461 -0.00078 0.00000 -0.01228 -0.01224 2.70237 D36 -0.24606 0.00010 0.00000 0.00107 0.00107 -0.24499 D37 -0.29852 -0.00038 0.00000 -0.01110 -0.01108 -0.30960 D38 3.02400 0.00050 0.00000 0.00224 0.00223 3.02623 D39 0.84159 -0.00034 0.00000 -0.01050 -0.01046 0.83113 D40 -1.29959 -0.00014 0.00000 -0.00809 -0.00810 -1.30769 D41 3.00194 -0.00132 0.00000 -0.01624 -0.01612 2.98582 D42 2.99279 0.00017 0.00000 -0.00474 -0.00474 2.98805 D43 0.85161 0.00037 0.00000 -0.00232 -0.00238 0.84923 D44 -1.13004 -0.00081 0.00000 -0.01047 -0.01040 -1.14044 D45 -1.30249 0.00060 0.00000 0.00021 0.00020 -1.30229 D46 2.83951 0.00080 0.00000 0.00263 0.00256 2.84208 D47 0.85787 -0.00038 0.00000 -0.00553 -0.00546 0.85241 D48 1.21172 -0.00114 0.00000 -0.00265 -0.00270 1.20902 D49 -1.96117 -0.00049 0.00000 0.00204 0.00202 -1.95915 D50 -1.74130 -0.00118 0.00000 -0.01054 -0.01054 -1.75183 D51 1.36900 -0.00052 0.00000 -0.00585 -0.00582 1.36318 D52 -1.18636 0.00132 0.00000 0.00786 0.00789 -1.17846 D53 2.00856 0.00072 0.00000 0.00925 0.00927 2.01783 D54 1.78943 0.00038 0.00000 -0.00524 -0.00523 1.78420 D55 -1.29884 -0.00022 0.00000 -0.00384 -0.00385 -1.30270 D56 0.02347 0.00006 0.00000 0.00625 0.00623 0.02971 D57 -3.08447 -0.00070 0.00000 0.00089 0.00089 -3.08358 D58 3.10932 0.00062 0.00000 0.00442 0.00441 3.11373 D59 0.00138 -0.00014 0.00000 -0.00094 -0.00093 0.00044 Item Value Threshold Converged? Maximum Force 0.033940 0.000450 NO RMS Force 0.005743 0.000300 NO Maximum Displacement 0.144513 0.001800 NO RMS Displacement 0.033211 0.001200 NO Predicted change in Energy=-7.929467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219612 0.719642 -0.401720 2 6 0 1.177188 1.527979 0.376370 3 6 0 -0.172263 1.383289 -0.252764 4 6 0 -0.118254 -1.303547 -0.315820 5 6 0 1.156807 -1.550732 0.426648 6 6 0 2.353846 -0.768401 -0.113738 7 1 0 -1.445136 1.674186 1.443667 8 1 0 2.035369 0.843337 -1.490175 9 1 0 1.479472 2.593800 0.401595 10 6 0 -1.337490 1.365772 0.406601 11 6 0 -1.328753 -1.392999 0.251450 12 1 0 1.404528 -2.634646 0.418260 13 1 0 2.690259 -1.243421 -1.062404 14 6 0 -2.494722 -0.657713 -0.271972 15 6 0 -2.510346 0.685173 -0.181079 16 1 0 -1.493324 -1.862640 1.222388 17 1 0 -3.326261 -1.233781 -0.667480 18 1 0 -3.347189 1.300744 -0.491854 19 1 0 0.003699 -0.925294 -1.332859 20 1 0 -0.149581 1.163402 -1.325887 21 1 0 1.154113 1.192350 1.430551 22 1 0 3.218438 1.172727 -0.220340 23 1 0 3.194381 -0.899508 0.602237 24 1 0 1.015263 -1.289792 1.498285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531496 0.000000 3 C 2.486702 1.495916 0.000000 4 C 3.092942 3.189802 2.688118 0.000000 5 C 2.640141 3.079189 3.291885 1.496041 0.000000 6 C 1.521586 2.626422 3.321194 2.537420 1.528712 7 H 4.212717 2.834975 2.140725 3.704497 4.266676 8 H 1.110847 2.165456 2.587736 3.259803 3.190243 9 H 2.169237 1.108145 2.149826 4.272789 4.157148 10 C 3.704571 2.520086 1.338964 3.022200 3.837697 11 C 4.181002 3.850644 3.049504 1.339815 2.496714 12 H 3.547954 4.169039 4.368106 2.151643 1.111893 13 H 2.124059 3.469886 3.968521 2.906674 2.159443 14 C 4.913135 4.322097 3.091904 2.463052 3.823508 15 C 4.735227 3.823478 2.441134 3.113722 4.337812 16 H 4.805393 4.398145 3.802280 2.137636 2.784544 17 H 5.885848 5.384979 4.119314 3.227978 4.625524 18 H 5.597775 4.612531 3.184985 4.152028 5.409301 19 H 2.912577 3.212022 2.554824 1.091932 2.194696 20 H 2.581489 2.188815 1.095654 2.665905 3.484903 21 H 2.171625 1.106561 2.151577 3.301247 2.921015 22 H 1.111682 2.156146 3.397388 4.156268 3.476513 23 H 2.140035 3.164297 4.156499 3.461160 2.146307 24 H 3.016338 3.037226 3.409070 2.139165 1.111994 6 7 8 9 10 6 C 0.000000 7 H 4.777448 0.000000 8 H 2.143293 4.627273 0.000000 9 H 3.512050 3.238045 2.636652 0.000000 10 C 4.295511 1.087296 3.904725 3.073004 0.000000 11 C 3.753002 3.292803 4.399065 4.878856 2.763145 12 H 2.160346 5.266695 4.017020 5.229009 4.849964 13 H 1.113007 5.647505 2.228548 4.281771 5.018828 14 C 4.852413 3.079415 4.925333 5.178827 2.427785 15 C 5.077183 2.180050 4.733105 4.461056 1.477895 16 H 4.217027 3.544069 5.208838 5.419509 3.333533 17 H 5.725979 4.056087 5.808471 6.236054 3.444784 18 H 6.076688 2.739253 5.493433 5.076111 2.202349 19 H 2.652181 4.070075 2.698238 4.191689 3.173877 20 H 3.386490 3.099967 2.214371 2.772011 2.110355 21 H 2.769248 2.643565 3.070678 1.768805 2.699377 22 H 2.127643 4.976877 1.766530 2.330290 4.602913 23 H 1.111894 5.371873 2.959561 3.896713 5.070269 24 H 2.159229 3.852494 3.810741 4.062081 3.712040 11 12 13 14 15 11 C 0.000000 12 H 3.006715 0.000000 13 H 4.230963 2.404367 0.000000 14 C 1.474483 4.425928 5.277487 0.000000 15 C 2.429412 5.167847 5.616272 1.346049 0.000000 16 H 1.091039 3.104861 4.806878 2.165123 3.081461 17 H 2.204501 5.051893 6.029476 1.086158 2.141188 18 H 3.447149 6.236539 6.576404 2.147231 1.084350 19 H 2.122312 2.819685 2.718815 2.727488 3.200098 20 H 3.227015 4.458976 3.731878 3.150696 2.666928 21 H 3.773451 3.966527 3.808878 4.431176 4.035201 22 H 5.242374 4.265462 2.612626 5.999448 5.749628 23 H 4.563477 2.499625 1.772976 5.760955 5.972329 24 H 2.657002 1.768223 3.060211 3.981624 4.376148 16 17 18 19 20 16 H 0.000000 17 H 2.706792 0.000000 18 H 4.047523 2.540689 0.000000 19 H 3.106281 3.409770 4.109865 0.000000 20 H 4.178071 4.033768 3.307442 2.094324 0.000000 21 H 4.047867 5.510136 4.895826 3.666647 3.049329 22 H 5.787541 6.987439 6.572486 3.996741 3.544837 23 H 4.825639 6.651518 6.987867 3.731717 4.376681 24 H 2.587912 4.852063 5.450002 3.028448 3.918031 21 22 23 24 21 H 0.000000 22 H 2.643343 0.000000 23 H 3.037214 2.229657 0.000000 24 H 2.486945 3.724467 2.388258 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 -2.201071 -0.772148 -0.400163 2 6 0 -1.143258 -1.551223 0.386955 3 6 0 0.204244 -1.382572 -0.240389 4 6 0 0.092254 1.301847 -0.326023 5 6 0 -1.189625 1.527518 0.411538 6 6 0 -2.368162 0.714980 -0.124928 7 1 0 1.479062 -1.631723 1.461218 8 1 0 -2.011597 -0.900865 -1.487136 9 1 0 -1.422465 -2.623095 0.420422 10 6 0 1.367243 -1.334342 0.421376 11 6 0 1.299177 1.422208 0.243148 12 1 0 -1.460724 2.605705 0.393543 13 1 0 -2.712511 1.174702 -1.078271 14 6 0 2.482030 0.708024 -0.271536 15 6 0 2.526495 -0.633406 -0.169385 16 1 0 1.451229 1.903356 1.210486 17 1 0 3.301850 1.298662 -0.670011 18 1 0 3.377202 -1.233268 -0.473157 19 1 0 -0.019058 0.912603 -1.340131 20 1 0 0.179369 -1.172153 -1.315360 21 1 0 -1.129967 -1.206424 1.438342 22 1 0 -3.190287 -1.245238 -0.217205 23 1 0 -3.213043 0.833796 0.588070 24 1 0 -1.045026 1.278620 1.485629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1845915 1.1345130 0.8147928 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 301.3760128479 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001054 0.000563 0.001131 Ang= -0.19 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) = 0.622634875767E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.003386382 0.009200737 -0.004706426 2 6 -0.001474932 0.003909172 0.001273391 3 6 -0.001610701 0.001054021 -0.001150848 4 6 0.000584066 0.000170597 -0.000422403 5 6 -0.002441461 -0.005442788 0.002574236 6 6 0.006436744 -0.008985355 -0.000508500 7 1 -0.000299663 0.000099279 0.000020222 8 1 -0.000131123 0.001860904 -0.000349602 9 1 -0.000089325 0.000919038 0.000267128 10 6 -0.000733907 -0.000669516 0.000629934 11 6 -0.001240440 -0.000860420 0.001250380 12 1 -0.000503093 0.000139596 -0.000086480 13 1 0.000440448 -0.002132129 0.001130700 14 6 -0.001420154 -0.000061193 -0.000796980 15 6 0.000632912 0.001432797 0.000382028 16 1 0.000214742 0.000113548 -0.000574505 17 1 0.000356526 -0.000326931 0.000184338 18 1 -0.000534329 -0.000198475 -0.000092362 19 1 -0.000143189 -0.000618896 -0.000272299 20 1 -0.000189331 0.000476089 0.000127326 21 1 -0.000199369 0.000389142 0.001477917 22 1 -0.000228075 0.001881897 -0.000828200 23 1 -0.000366989 -0.001938236 0.000282066 24 1 -0.000445739 -0.000412879 0.000188939 ------------------------------------------------------------------- Cartesian Forces: Max 0.009200737 RMS 0.002178655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018548108 RMS 0.002039235 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.30D-03 DEPred=-7.93D-03 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3152D-01 Trust test= 7.94D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00573 0.00837 0.01066 0.01267 Eigenvalues --- 0.01667 0.01834 0.01923 0.02076 0.02125 Eigenvalues --- 0.02242 0.02578 0.02876 0.03342 0.03533 Eigenvalues --- 0.04201 0.04604 0.04799 0.05331 0.05693 Eigenvalues --- 0.07390 0.09060 0.09349 0.09492 0.09626 Eigenvalues --- 0.09692 0.11137 0.12027 0.12998 0.14024 Eigenvalues --- 0.15756 0.15797 0.15908 0.15917 0.15963 Eigenvalues --- 0.15990 0.18779 0.18957 0.21775 0.21994 Eigenvalues --- 0.22010 0.22016 0.24129 0.26943 0.27641 Eigenvalues --- 0.27751 0.28080 0.28330 0.30550 0.32114 Eigenvalues --- 0.32243 0.32274 0.32661 0.32734 0.33507 Eigenvalues --- 0.34008 0.34172 0.34391 0.34669 0.35011 Eigenvalues --- 0.35079 0.35495 0.38127 0.53774 0.54711 Eigenvalues --- 0.56966 RFO step: Lambda=-1.44512909D-03 EMin= 2.65947492D-03 Quartic linear search produced a step of -0.15540. Iteration 1 RMS(Cart)= 0.03027800 RMS(Int)= 0.00027237 Iteration 2 RMS(Cart)= 0.00036265 RMS(Int)= 0.00009382 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89411 0.00726 0.00512 0.01428 0.01943 2.91354 R2 2.87538 0.01855 0.02042 0.03022 0.05058 2.92596 R3 2.09920 0.00057 0.01254 -0.01944 -0.00690 2.09230 R4 2.10077 0.00043 0.01282 -0.02035 -0.00752 2.09325 R5 2.82687 0.00278 0.00263 0.00327 0.00582 2.83269 R6 2.09409 0.00087 0.00015 0.00196 0.00212 2.09621 R7 2.09110 0.00129 0.00078 0.00202 0.00280 2.09390 R8 2.53027 0.00127 0.00068 0.00098 0.00170 2.53198 R9 2.07049 -0.00022 0.00169 -0.00337 -0.00168 2.06881 R10 2.82711 0.00152 -0.00050 0.00412 0.00372 2.83082 R11 2.53188 0.00185 0.00081 0.00126 0.00204 2.53392 R12 2.06345 0.00002 0.00051 -0.00078 -0.00028 2.06318 R13 2.88885 0.00729 0.00288 0.01676 0.01960 2.90845 R14 2.10117 -0.00025 0.00042 -0.00134 -0.00092 2.10025 R15 2.10136 0.00014 0.00076 -0.00090 -0.00014 2.10123 R16 2.10328 0.00008 0.01442 -0.02412 -0.00970 2.09358 R17 2.10117 0.00013 0.01399 -0.02320 -0.00922 2.09196 R18 2.05469 0.00008 0.00012 -0.00001 0.00011 2.05480 R19 2.79282 0.00049 0.00028 0.00061 0.00084 2.79365 R20 2.78637 0.00171 0.00023 0.00287 0.00318 2.78955 R21 2.06177 -0.00059 0.00171 -0.00430 -0.00259 2.05917 R22 2.54366 0.00219 0.00091 0.00123 0.00217 2.54583 R23 2.05254 -0.00017 0.00062 -0.00142 -0.00081 2.05174 R24 2.04913 0.00033 -0.00006 0.00088 0.00081 2.04994 A1 2.07152 -0.00005 -0.00368 0.01577 0.01193 2.08345 A2 1.90303 -0.00093 -0.00141 -0.00744 -0.00883 1.89420 A3 1.88972 -0.00096 -0.00119 -0.00683 -0.00818 1.88154 A4 1.88492 0.00084 0.00385 0.00091 0.00477 1.88969 A5 1.86339 0.00159 0.00317 0.00477 0.00814 1.87153 A6 1.83745 -0.00052 -0.00043 -0.00999 -0.01047 1.82698 A7 1.92761 -0.00018 -0.00080 0.00655 0.00570 1.93331 A8 1.91086 0.00070 -0.00100 0.00593 0.00489 1.91575 A9 1.91571 0.00009 0.00131 -0.00227 -0.00089 1.91482 A10 1.92696 0.00009 -0.00015 -0.00191 -0.00196 1.92500 A11 1.93105 -0.00033 0.00095 -0.00434 -0.00350 1.92755 A12 1.85014 -0.00036 -0.00030 -0.00433 -0.00465 1.84549 A13 2.18854 0.00056 -0.00017 0.00293 0.00268 2.19123 A14 1.99616 -0.00013 0.00068 -0.00196 -0.00128 1.99488 A15 2.09175 -0.00047 -0.00031 -0.00224 -0.00251 2.08924 A16 2.15181 0.00044 -0.00053 0.00088 0.00043 2.15224 A17 2.00898 -0.00010 -0.00034 0.00151 0.00114 2.01012 A18 2.11576 -0.00035 0.00089 -0.00205 -0.00121 2.11455 A19 1.99039 -0.00091 0.00187 -0.00209 -0.00047 1.98991 A20 1.92539 0.00020 -0.00108 0.00103 -0.00002 1.92537 A21 1.90818 -0.00025 0.00010 -0.00527 -0.00505 1.90313 A22 1.89838 0.00081 -0.00103 0.00665 0.00572 1.90410 A23 1.89678 0.00046 0.00032 0.00030 0.00066 1.89745 A24 1.83836 -0.00025 -0.00034 -0.00049 -0.00087 1.83749 A25 2.09243 -0.00067 -0.00359 0.01450 0.01056 2.10300 A26 1.85743 0.00158 0.00296 0.00754 0.01069 1.86813 A27 1.87955 0.00172 0.00360 0.00349 0.00723 1.88678 A28 1.89606 -0.00101 -0.00113 -0.00840 -0.00965 1.88641 A29 1.87966 -0.00103 -0.00155 -0.00934 -0.01081 1.86884 A30 1.84422 -0.00058 0.00007 -0.01073 -0.01078 1.83344 A31 2.15573 0.00037 -0.00050 0.00330 0.00285 2.15858 A32 2.09536 -0.00008 0.00002 0.00057 0.00045 2.09581 A33 2.01677 -0.00029 0.00028 -0.00132 -0.00106 2.01571 A34 2.13040 0.00082 -0.00018 0.00382 0.00373 2.13413 A35 2.14338 -0.00050 0.00095 -0.00419 -0.00330 2.14008 A36 1.99466 -0.00030 -0.00046 -0.00030 -0.00079 1.99387 A37 2.07454 0.00153 0.00002 0.00476 0.00471 2.07926 A38 2.06028 -0.00127 0.00087 -0.00691 -0.00606 2.05422 A39 2.14698 -0.00028 -0.00088 0.00145 0.00056 2.14754 A40 2.06812 0.00133 -0.00015 0.00549 0.00518 2.07330 A41 2.05442 -0.00019 -0.00117 0.00192 0.00083 2.05525 A42 2.16031 -0.00114 0.00130 -0.00748 -0.00610 2.15421 D1 -1.44505 0.00091 -0.00120 0.00611 0.00512 -1.43993 D2 2.71274 0.00045 0.00014 0.00035 0.00058 2.71332 D3 0.68869 0.00043 0.00033 0.00347 0.00390 0.69259 D4 0.72183 0.00120 0.00000 0.01314 0.01321 0.73504 D5 -1.40357 0.00074 0.00134 0.00739 0.00868 -1.39489 D6 2.85557 0.00072 0.00153 0.01050 0.01199 2.86756 D7 2.71232 -0.00040 -0.00184 -0.00603 -0.00766 2.70466 D8 0.58692 -0.00086 -0.00050 -0.01179 -0.01219 0.57473 D9 -1.43713 -0.00087 -0.00030 -0.00867 -0.00888 -1.44601 D10 0.45949 -0.00006 -0.00081 0.03522 0.03451 0.49400 D11 2.61704 -0.00054 -0.00240 0.04108 0.03876 2.65580 D12 -1.69525 0.00032 0.00086 0.03394 0.03482 -1.66044 D13 -1.71625 0.00051 0.00060 0.03245 0.03310 -1.68315 D14 0.44131 0.00003 -0.00099 0.03831 0.03735 0.47866 D15 2.41220 0.00089 0.00227 0.03117 0.03341 2.44560 D16 2.59852 -0.00004 -0.00237 0.04122 0.03900 2.63752 D17 -1.52711 -0.00052 -0.00396 0.04708 0.04325 -1.48386 D18 0.44378 0.00034 -0.00070 0.03994 0.03931 0.48308 D19 2.54833 -0.00104 0.00468 -0.06072 -0.05602 2.49231 D20 -0.46793 -0.00056 0.00276 -0.04874 -0.04590 -0.51383 D21 -1.61899 -0.00021 0.00281 -0.05021 -0.04737 -1.66636 D22 1.64793 0.00026 0.00089 -0.03822 -0.03725 1.61068 D23 0.42362 -0.00080 0.00293 -0.05936 -0.05638 0.36725 D24 -2.59263 -0.00033 0.00101 -0.04737 -0.04626 -2.63889 D25 0.24682 0.00058 -0.00096 0.01342 0.01261 0.25943 D26 -2.69901 0.00061 0.00026 -0.00249 -0.00205 -2.70106 D27 -3.02644 0.00011 0.00111 0.00088 0.00210 -3.02434 D28 0.31092 0.00014 0.00234 -0.01504 -0.01256 0.29836 D29 -2.63547 0.00060 -0.00218 0.02821 0.02608 -2.60939 D30 1.50547 0.00004 -0.00135 0.02020 0.01892 1.52439 D31 -0.50832 0.00038 -0.00038 0.02325 0.02288 -0.48544 D32 0.38374 0.00049 -0.00193 0.03124 0.02935 0.41310 D33 -1.75850 -0.00007 -0.00109 0.02323 0.02219 -1.73631 D34 2.51090 0.00027 -0.00013 0.02628 0.02614 2.53704 D35 2.70237 -0.00036 0.00190 -0.00806 -0.00616 2.69621 D36 -0.24499 -0.00041 -0.00017 -0.00361 -0.00374 -0.24873 D37 -0.30960 -0.00026 0.00172 -0.01152 -0.00979 -0.31939 D38 3.02623 -0.00031 -0.00035 -0.00707 -0.00737 3.01886 D39 0.83113 -0.00058 0.00163 -0.03853 -0.03688 0.79425 D40 -1.30769 -0.00135 0.00126 -0.05255 -0.05115 -1.35884 D41 2.98582 0.00036 0.00251 -0.03105 -0.02860 2.95723 D42 2.98805 -0.00035 0.00074 -0.03360 -0.03287 2.95518 D43 0.84923 -0.00112 0.00037 -0.04762 -0.04715 0.80208 D44 -1.14044 0.00059 0.00162 -0.02612 -0.02459 -1.16504 D45 -1.30229 0.00002 -0.00003 -0.03054 -0.03054 -1.33283 D46 2.84208 -0.00075 -0.00040 -0.04456 -0.04481 2.79726 D47 0.85241 0.00096 0.00085 -0.02306 -0.02226 0.83015 D48 1.20902 0.00038 0.00042 0.02007 0.02058 1.22960 D49 -1.95915 0.00014 -0.00031 0.01742 0.01721 -1.94195 D50 -1.75183 0.00034 0.00164 0.00488 0.00666 -1.74517 D51 1.36318 0.00010 0.00090 0.00224 0.00329 1.36647 D52 -1.17846 -0.00044 -0.00123 -0.01265 -0.01381 -1.19227 D53 2.01783 -0.00009 -0.00144 0.00126 -0.00008 2.01775 D54 1.78420 -0.00043 0.00081 -0.01720 -0.01636 1.76784 D55 -1.30270 -0.00008 0.00060 -0.00329 -0.00263 -1.30532 D56 0.02971 0.00018 -0.00097 0.01256 0.01178 0.04148 D57 -3.08358 0.00042 -0.00014 0.01521 0.01523 -3.06835 D58 3.11373 -0.00021 -0.00069 -0.00235 -0.00294 3.11079 D59 0.00044 0.00003 0.00015 0.00030 0.00051 0.00095 Item Value Threshold Converged? Maximum Force 0.018548 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.121470 0.001800 NO RMS Displacement 0.030223 0.001200 NO Predicted change in Energy=-9.568908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220941 0.728430 -0.408793 2 6 0 1.180735 1.567363 0.360129 3 6 0 -0.179411 1.419113 -0.252255 4 6 0 -0.117741 -1.327652 -0.323368 5 6 0 1.154924 -1.585795 0.423432 6 6 0 2.360040 -0.781587 -0.095916 7 1 0 -1.439161 1.655846 1.465392 8 1 0 2.032124 0.842149 -1.493826 9 1 0 1.487055 2.633490 0.363445 10 6 0 -1.335900 1.366669 0.422297 11 6 0 -1.331591 -1.405771 0.240958 12 1 0 1.403193 -2.668862 0.399971 13 1 0 2.728604 -1.271636 -1.018631 14 6 0 -2.492146 -0.655896 -0.278525 15 6 0 -2.508122 0.686701 -0.168483 16 1 0 -1.499955 -1.876178 1.209331 17 1 0 -3.325648 -1.227364 -0.675405 18 1 0 -3.351665 1.300642 -0.465572 19 1 0 0.008839 -0.954471 -1.341557 20 1 0 -0.169472 1.218210 -1.328382 21 1 0 1.162291 1.256629 1.423551 22 1 0 3.214817 1.189971 -0.246958 23 1 0 3.176244 -0.906360 0.641462 24 1 0 1.000660 -1.343715 1.497662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541777 0.000000 3 C 2.502646 1.498996 0.000000 4 C 3.115157 3.245662 2.748377 0.000000 5 C 2.680416 3.153899 3.356558 1.498007 0.000000 6 C 1.548352 2.667641 3.363977 2.547415 1.539083 7 H 4.215331 2.844871 2.143204 3.721165 4.280560 8 H 1.107195 2.165167 2.601014 3.271074 3.215629 9 H 2.182703 1.109266 2.151955 4.328710 4.232763 10 C 3.707988 2.525390 1.339865 3.049474 3.862804 11 C 4.194934 3.894292 3.090428 1.340894 2.499692 12 H 3.586698 4.242249 4.431882 2.152976 1.111405 13 H 2.151718 3.515223 4.035346 2.930565 2.157477 14 C 4.913911 4.340601 3.107265 2.468008 3.828652 15 C 4.735349 3.829186 2.442609 3.129781 4.351151 16 H 4.821553 4.445810 3.839143 2.135547 2.783944 17 H 5.887347 5.402806 4.133001 3.228723 4.627250 18 H 5.602194 4.614712 3.181624 4.169702 5.425052 19 H 2.931826 3.260172 2.618381 1.091786 2.197105 20 H 2.607604 2.189985 1.094765 2.737543 3.561646 21 H 2.181104 1.108044 2.152879 3.371752 3.013249 22 H 1.107701 2.156031 3.401959 4.177345 3.521003 23 H 2.165220 3.190691 4.179351 3.458139 2.143573 24 H 3.068785 3.130621 3.476780 2.137108 1.111922 6 7 8 9 10 6 C 0.000000 7 H 4.776264 0.000000 8 H 2.167533 4.633454 0.000000 9 H 3.554697 3.276098 2.637320 0.000000 10 C 4.306219 1.087351 3.910273 3.094734 0.000000 11 C 3.759152 3.299138 4.401953 4.927007 2.778367 12 H 2.173307 5.283673 4.038467 5.303141 4.877360 13 H 1.107876 5.666638 2.275738 4.324533 5.055405 14 C 4.857248 3.081262 4.918345 5.202522 2.432864 15 C 5.085287 2.179786 4.732286 4.475978 1.478338 16 H 4.219166 3.541816 5.212671 5.474931 3.341017 17 H 5.732501 4.056444 5.801587 6.256797 3.448630 18 H 6.090640 2.740887 5.500246 5.086941 2.203628 19 H 2.666394 4.097490 2.710113 4.238587 3.210482 20 H 3.452042 3.099808 2.239602 2.758510 2.108903 21 H 2.810287 2.632238 3.072375 1.767779 2.693617 22 H 2.154182 4.980833 1.753404 2.332702 4.603059 23 H 1.107016 5.342820 2.987599 3.932072 5.057088 24 H 2.168731 3.866670 3.845896 4.164276 3.736590 11 12 13 14 15 11 C 0.000000 12 H 3.016575 0.000000 13 H 4.253203 2.391941 0.000000 14 C 1.476165 4.436897 5.308778 0.000000 15 C 2.435222 5.184721 5.655187 1.347195 0.000000 16 H 1.089668 3.116357 4.817675 2.165005 3.079468 17 H 2.201775 5.059277 6.064134 1.085732 2.142186 18 H 3.450298 6.254183 6.625116 2.145181 1.084780 19 H 2.122445 2.813588 2.757172 2.733882 3.225623 20 H 3.270875 4.535395 3.833291 3.163746 2.664048 21 H 3.834885 4.063894 3.848339 4.462031 4.041203 22 H 5.257924 4.311739 2.625146 5.998138 5.745562 23 H 4.553064 2.511661 1.757759 5.748022 5.958681 24 H 2.650010 1.767194 3.053312 3.978396 4.382943 16 17 18 19 20 16 H 0.000000 17 H 2.703025 0.000000 18 H 4.040583 2.536832 0.000000 19 H 3.103713 3.411309 4.140757 0.000000 20 H 4.217275 4.045820 3.298119 2.180026 0.000000 21 H 4.116786 5.542330 4.893517 3.723605 3.057482 22 H 5.809572 6.986040 6.571052 4.009374 3.552983 23 H 4.809352 6.641670 6.979253 3.737263 4.425822 24 H 2.572884 4.842799 5.457989 3.032555 3.989887 21 22 23 24 21 H 0.000000 22 H 2.647245 0.000000 23 H 3.057154 2.277143 0.000000 24 H 2.606417 3.790219 2.378555 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 -2.201530 -0.782376 -0.405207 2 6 0 -1.144141 -1.591333 0.372349 3 6 0 0.213385 -1.417888 -0.239233 4 6 0 0.090491 1.326114 -0.333702 5 6 0 -1.188881 1.562037 0.408979 6 6 0 -2.374854 0.726741 -0.105341 7 1 0 1.475211 -1.611907 1.482241 8 1 0 -2.008392 -0.900994 -1.488955 9 1 0 -1.426574 -2.663975 0.384236 10 6 0 1.367275 -1.333919 0.436581 11 6 0 1.301339 1.436103 0.231758 12 1 0 -1.461242 2.639047 0.375973 13 1 0 -2.752717 1.200628 -1.032724 14 6 0 2.479230 0.708002 -0.279617 15 6 0 2.525009 -0.632927 -0.158183 16 1 0 1.457521 1.918308 1.196363 17 1 0 3.300426 1.294589 -0.680075 18 1 0 3.382555 -1.230344 -0.448798 19 1 0 -0.026005 0.941623 -1.348882 20 1 0 0.200773 -1.226342 -1.317036 21 1 0 -1.134435 -1.271305 1.433127 22 1 0 -3.185120 -1.264635 -0.240956 23 1 0 -3.194883 0.839453 0.629731 24 1 0 -1.031058 1.332535 1.485451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1246741 1.1337300 0.8057875 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 300.2700425183 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000552 -0.000178 -0.000336 Ang= 0.08 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) = 0.615621569920E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 -0.001218710 -0.001760538 0.000435348 2 6 -0.000610700 -0.000979048 0.000696162 3 6 0.000053993 -0.001449553 -0.000228759 4 6 0.000504297 0.001279720 -0.000147234 5 6 -0.001396774 -0.000005376 0.000163460 6 6 -0.000733568 0.002258155 0.000118675 7 1 0.000030275 -0.000236833 0.000013860 8 1 -0.000786764 -0.000237340 -0.001165769 9 1 0.000315081 -0.000437381 -0.000519885 10 6 0.000467591 -0.000779691 -0.000536444 11 6 0.000386371 0.001338511 -0.000145353 12 1 0.000195314 0.000810862 -0.000556273 13 1 0.000185646 -0.000260401 -0.001285266 14 6 -0.000433814 0.000669898 0.000752016 15 6 0.000668511 -0.000719376 0.000404295 16 1 -0.000098386 -0.000033724 0.000112577 17 1 0.000131194 -0.000170501 -0.000301272 18 1 -0.000148058 0.000025471 -0.000305660 19 1 0.000115119 0.000065662 0.000251367 20 1 0.000151742 0.000235520 -0.000020862 21 1 0.000246348 0.000091245 0.000309097 22 1 0.001046458 0.000090796 0.000552885 23 1 0.000685736 0.000308782 0.001476147 24 1 0.000243099 -0.000104860 -0.000073112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258155 RMS 0.000686556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702642 RMS 0.000638166 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 Update second derivatives using D2CorX and points 1 2 3 DE= -7.01D-04 DEPred=-9.57D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4853D-01 6.7329D-01 Trust test= 7.33D-01 RLast= 2.24D-01 DXMaxT set to 6.73D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00551 0.00832 0.01089 0.01283 Eigenvalues --- 0.01670 0.01865 0.01942 0.02084 0.02125 Eigenvalues --- 0.02233 0.02572 0.02820 0.03291 0.03524 Eigenvalues --- 0.04207 0.04584 0.04936 0.05362 0.05675 Eigenvalues --- 0.07757 0.09148 0.09480 0.09574 0.09649 Eigenvalues --- 0.09819 0.11229 0.12010 0.13092 0.13994 Eigenvalues --- 0.15763 0.15770 0.15893 0.15910 0.15925 Eigenvalues --- 0.15985 0.18567 0.19064 0.21937 0.22005 Eigenvalues --- 0.22015 0.22160 0.26244 0.26948 0.27731 Eigenvalues --- 0.27892 0.28097 0.28363 0.30610 0.32110 Eigenvalues --- 0.32267 0.32283 0.32692 0.32738 0.33495 Eigenvalues --- 0.33999 0.34208 0.34384 0.34619 0.35013 Eigenvalues --- 0.35079 0.35498 0.42018 0.53828 0.55736 Eigenvalues --- 0.57652 RFO step: Lambda=-2.37550576D-04 EMin= 2.43998111D-03 Quartic linear search produced a step of -0.19027. Iteration 1 RMS(Cart)= 0.01825134 RMS(Int)= 0.00017511 Iteration 2 RMS(Cart)= 0.00026194 RMS(Int)= 0.00003506 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91354 -0.00155 -0.00370 0.00224 -0.00147 2.91207 R2 2.92596 -0.00370 -0.00962 0.00596 -0.00367 2.92229 R3 2.09230 0.00125 0.00131 0.00173 0.00304 2.09534 R4 2.09325 0.00106 0.00143 0.00103 0.00247 2.09572 R5 2.83269 -0.00053 -0.00111 0.00043 -0.00064 2.83205 R6 2.09621 -0.00033 -0.00040 -0.00009 -0.00049 2.09572 R7 2.09390 0.00027 -0.00053 0.00157 0.00104 2.09494 R8 2.53198 -0.00066 -0.00032 -0.00040 -0.00072 2.53126 R9 2.06881 -0.00002 0.00032 -0.00052 -0.00020 2.06860 R10 2.83082 -0.00084 -0.00071 -0.00047 -0.00122 2.82961 R11 2.53392 -0.00024 -0.00039 0.00048 0.00008 2.53400 R12 2.06318 -0.00020 0.00005 -0.00051 -0.00046 2.06272 R13 2.90845 -0.00089 -0.00373 0.00438 0.00063 2.90907 R14 2.10025 -0.00073 0.00018 -0.00203 -0.00185 2.09840 R15 2.10123 -0.00013 0.00003 -0.00031 -0.00029 2.10094 R16 2.09358 0.00125 0.00184 0.00100 0.00284 2.09642 R17 2.09196 0.00145 0.00175 0.00167 0.00342 2.09538 R18 2.05480 -0.00005 -0.00002 -0.00008 -0.00010 2.05470 R19 2.79365 -0.00099 -0.00016 -0.00221 -0.00232 2.79133 R20 2.78955 -0.00106 -0.00060 -0.00108 -0.00171 2.78784 R21 2.05917 0.00013 0.00049 -0.00048 0.00002 2.05919 R22 2.54583 -0.00234 -0.00041 -0.00257 -0.00296 2.54287 R23 2.05174 0.00010 0.00015 -0.00002 0.00013 2.05187 R24 2.04994 0.00021 -0.00015 0.00072 0.00057 2.05051 A1 2.08345 -0.00079 -0.00227 -0.00274 -0.00509 2.07837 A2 1.89420 0.00025 0.00168 -0.00158 0.00009 1.89429 A3 1.88154 0.00033 0.00156 -0.00126 0.00037 1.88191 A4 1.88969 0.00024 -0.00091 0.00201 0.00114 1.89083 A5 1.87153 -0.00011 -0.00155 0.00181 0.00025 1.87178 A6 1.82698 0.00020 0.00199 0.00248 0.00447 1.83145 A7 1.93331 0.00009 -0.00108 -0.00052 -0.00171 1.93160 A8 1.91575 -0.00071 -0.00093 -0.00422 -0.00511 1.91064 A9 1.91482 0.00017 0.00017 0.00246 0.00263 1.91745 A10 1.92500 -0.00001 0.00037 -0.00153 -0.00116 1.92384 A11 1.92755 0.00033 0.00067 0.00394 0.00466 1.93222 A12 1.84549 0.00012 0.00088 -0.00014 0.00074 1.84623 A13 2.19123 -0.00046 -0.00051 0.00016 -0.00029 2.19093 A14 1.99488 0.00013 0.00024 0.00021 0.00037 1.99525 A15 2.08924 0.00041 0.00048 0.00139 0.00178 2.09102 A16 2.15224 -0.00072 -0.00008 -0.00165 -0.00184 2.15040 A17 2.01012 0.00027 -0.00022 0.00144 0.00121 2.01133 A18 2.11455 0.00050 0.00023 0.00197 0.00220 2.11675 A19 1.98991 0.00021 0.00009 -0.00064 -0.00056 1.98935 A20 1.92537 0.00017 0.00000 -0.00024 -0.00021 1.92516 A21 1.90313 0.00001 0.00096 0.00086 0.00179 1.90492 A22 1.90410 -0.00075 -0.00109 -0.00347 -0.00454 1.89956 A23 1.89745 0.00018 -0.00013 0.00211 0.00197 1.89942 A24 1.83749 0.00020 0.00016 0.00163 0.00179 1.83929 A25 2.10300 -0.00082 -0.00201 -0.00339 -0.00550 2.09750 A26 1.86813 -0.00008 -0.00203 0.00120 -0.00085 1.86727 A27 1.88678 0.00022 -0.00138 0.00434 0.00302 1.88980 A28 1.88641 0.00035 0.00184 -0.00269 -0.00078 1.88563 A29 1.86884 0.00025 0.00206 -0.00126 0.00081 1.86965 A30 1.83344 0.00020 0.00205 0.00262 0.00469 1.83812 A31 2.15858 -0.00028 -0.00054 0.00117 0.00064 2.15922 A32 2.09581 0.00062 -0.00009 -0.00021 -0.00032 2.09548 A33 2.01571 -0.00027 0.00020 -0.00012 0.00011 2.01582 A34 2.13413 0.00061 -0.00071 0.00258 0.00185 2.13598 A35 2.14008 -0.00022 0.00063 -0.00074 -0.00012 2.13996 A36 1.99387 -0.00029 0.00015 -0.00029 -0.00015 1.99372 A37 2.07926 -0.00117 -0.00090 -0.00497 -0.00589 2.07337 A38 2.05422 0.00043 0.00115 0.00096 0.00208 2.05630 A39 2.14754 0.00075 -0.00011 0.00473 0.00459 2.15214 A40 2.07330 -0.00088 -0.00099 -0.00480 -0.00573 2.06757 A41 2.05525 0.00059 -0.00016 0.00426 0.00405 2.05931 A42 2.15421 0.00030 0.00116 0.00082 0.00192 2.15614 D1 -1.43993 -0.00056 -0.00097 -0.00521 -0.00621 -1.44614 D2 2.71332 -0.00013 -0.00011 -0.00011 -0.00023 2.71309 D3 0.69259 0.00003 -0.00074 0.00106 0.00030 0.69289 D4 0.73504 -0.00063 -0.00251 -0.00602 -0.00856 0.72648 D5 -1.39489 -0.00020 -0.00165 -0.00093 -0.00258 -1.39747 D6 2.86756 -0.00004 -0.00228 0.00025 -0.00205 2.86551 D7 2.70466 -0.00012 0.00146 -0.00455 -0.00313 2.70153 D8 0.57473 0.00031 0.00232 0.00055 0.00285 0.57758 D9 -1.44601 0.00047 0.00169 0.00172 0.00339 -1.44262 D10 0.49400 0.00018 -0.00657 0.03660 0.02996 0.52396 D11 2.65580 -0.00003 -0.00737 0.03137 0.02394 2.67974 D12 -1.66044 0.00027 -0.00662 0.03700 0.03035 -1.63009 D13 -1.68315 0.00025 -0.00630 0.03914 0.03280 -1.65034 D14 0.47866 0.00003 -0.00711 0.03390 0.02678 0.50544 D15 2.44560 0.00033 -0.00636 0.03954 0.03319 2.47879 D16 2.63752 -0.00004 -0.00742 0.03445 0.02697 2.66449 D17 -1.48386 -0.00025 -0.00823 0.02922 0.02095 -1.46291 D18 0.48308 0.00005 -0.00748 0.03485 0.02736 0.51045 D19 2.49231 0.00086 0.01066 -0.00168 0.00895 2.50126 D20 -0.51383 0.00019 0.00873 -0.01695 -0.00824 -0.52207 D21 -1.66636 0.00002 0.00901 -0.00838 0.00061 -1.66576 D22 1.61068 -0.00065 0.00709 -0.02365 -0.01659 1.59409 D23 0.36725 0.00036 0.01073 -0.00711 0.00361 0.37086 D24 -2.63889 -0.00031 0.00880 -0.02237 -0.01358 -2.65247 D25 0.25943 -0.00066 -0.00240 -0.01288 -0.01531 0.24413 D26 -2.70106 -0.00109 0.00039 -0.01862 -0.01828 -2.71934 D27 -3.02434 0.00003 -0.00040 0.00306 0.00264 -3.02169 D28 0.29836 -0.00040 0.00239 -0.00268 -0.00033 0.29803 D29 -2.60939 -0.00085 -0.00496 -0.01299 -0.01789 -2.62728 D30 1.52439 -0.00014 -0.00360 -0.00777 -0.01135 1.51304 D31 -0.48544 -0.00047 -0.00435 -0.01008 -0.01441 -0.49986 D32 0.41310 -0.00031 -0.00558 0.00377 -0.00179 0.41130 D33 -1.73631 0.00040 -0.00422 0.00899 0.00475 -1.73156 D34 2.53704 0.00007 -0.00497 0.00668 0.00169 2.53873 D35 2.69621 0.00105 0.00117 0.02396 0.02509 2.72130 D36 -0.24873 0.00050 0.00071 0.01395 0.01464 -0.23409 D37 -0.31939 0.00050 0.00186 0.00629 0.00813 -0.31125 D38 3.01886 -0.00005 0.00140 -0.00373 -0.00231 3.01655 D39 0.79425 -0.00010 0.00702 -0.04986 -0.04290 0.75136 D40 -1.35884 0.00033 0.00973 -0.04642 -0.03675 -1.39559 D41 2.95723 -0.00019 0.00544 -0.04757 -0.04218 2.91505 D42 2.95518 -0.00031 0.00625 -0.05329 -0.04704 2.90814 D43 0.80208 0.00012 0.00897 -0.04985 -0.04089 0.76119 D44 -1.16504 -0.00040 0.00468 -0.05100 -0.04632 -1.21136 D45 -1.33283 -0.00038 0.00581 -0.05208 -0.04627 -1.37910 D46 2.79726 0.00005 0.00853 -0.04864 -0.04012 2.75714 D47 0.83015 -0.00047 0.00424 -0.04978 -0.04555 0.78460 D48 1.22960 0.00018 -0.00392 -0.00298 -0.00691 1.22269 D49 -1.94195 0.00029 -0.00327 0.00710 0.00383 -1.93812 D50 -1.74517 -0.00021 -0.00127 -0.00840 -0.00970 -1.75487 D51 1.36647 -0.00009 -0.00063 0.00168 0.00104 1.36751 D52 -1.19227 -0.00009 0.00263 0.01332 0.01596 -1.17631 D53 2.01775 -0.00040 0.00001 0.00189 0.00193 2.01969 D54 1.76784 0.00042 0.00311 0.02248 0.02558 1.79342 D55 -1.30532 0.00011 0.00050 0.01105 0.01156 -1.29376 D56 0.04148 -0.00012 -0.00224 0.00265 0.00040 0.04188 D57 -3.06835 -0.00025 -0.00290 -0.00809 -0.01100 -3.07935 D58 3.11079 0.00019 0.00056 0.01453 0.01511 3.12590 D59 0.00095 0.00006 -0.00010 0.00379 0.00370 0.00466 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.095569 0.001800 NO RMS Displacement 0.018273 0.001200 NO Predicted change in Energy=-1.734321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219428 0.722538 -0.414950 2 6 0 1.180211 1.561927 0.353257 3 6 0 -0.181235 1.401986 -0.252433 4 6 0 -0.115282 -1.298304 -0.320824 5 6 0 1.153618 -1.583890 0.421087 6 6 0 2.366656 -0.780292 -0.081473 7 1 0 -1.433139 1.650017 1.469321 8 1 0 2.018658 0.820821 -1.500989 9 1 0 1.483241 2.628637 0.339199 10 6 0 -1.335039 1.358054 0.426556 11 6 0 -1.330473 -1.396219 0.237597 12 1 0 1.394630 -2.666629 0.369741 13 1 0 2.754524 -1.278244 -0.993791 14 6 0 -2.497496 -0.653040 -0.274399 15 6 0 -2.513484 0.687587 -0.159612 16 1 0 -1.499004 -1.889377 1.194565 17 1 0 -3.325428 -1.226681 -0.679902 18 1 0 -3.354508 1.304838 -0.458076 19 1 0 0.014456 -0.903898 -1.330319 20 1 0 -0.175164 1.201360 -1.328532 21 1 0 1.171431 1.265044 1.421323 22 1 0 3.213010 1.191596 -0.264379 23 1 0 3.168516 -0.891431 0.676263 24 1 0 1.001531 -1.366473 1.500731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541002 0.000000 3 C 2.500248 1.498658 0.000000 4 C 3.089261 3.211481 2.701961 0.000000 5 C 2.674793 3.146661 3.339299 1.497364 0.000000 6 C 1.546409 2.661321 3.359064 2.546692 1.539415 7 H 4.213304 2.843054 2.143179 3.692419 4.271798 8 H 1.108805 2.165747 2.595414 3.230663 3.197704 9 H 2.178056 1.109006 2.150623 4.290894 4.226198 10 C 3.707593 2.524563 1.339485 3.017055 3.853372 11 C 4.185301 3.881693 3.064446 1.340936 2.497919 12 H 3.575260 4.234021 4.407276 2.151518 1.110426 13 H 2.150469 3.515618 4.043752 2.947724 2.158286 14 C 4.915419 4.338843 3.096560 2.468494 3.831555 15 C 4.739923 3.830260 2.440977 3.117872 4.352523 16 H 4.820724 4.449437 3.829281 2.135523 2.779927 17 H 5.883458 5.398568 4.120507 3.230960 4.626189 18 H 5.604435 4.613896 3.181413 4.157856 5.425945 19 H 2.888788 3.205262 2.552888 1.091544 2.197157 20 H 2.607292 2.189855 1.094658 2.695808 3.547456 21 H 2.182775 1.108594 2.156366 3.355809 3.019473 22 H 1.109005 2.156593 3.400780 4.156960 3.523391 23 H 2.167120 3.174375 4.164501 3.455873 2.145794 24 H 3.084975 3.150261 3.483803 2.137752 1.111770 6 7 8 9 10 6 C 0.000000 7 H 4.769675 0.000000 8 H 2.167877 4.628737 0.000000 9 H 3.546574 3.277215 2.634608 0.000000 10 C 4.305016 1.087301 3.905295 3.092686 0.000000 11 C 3.761640 3.287436 4.376600 4.911902 2.760752 12 H 2.169491 5.276247 4.006414 5.296095 4.863373 13 H 1.109379 5.672579 2.281409 4.319346 5.068726 14 C 4.869639 3.078553 4.906367 5.195399 2.426344 15 C 5.096719 2.178724 4.728357 4.471051 1.477110 16 H 4.219203 3.550653 5.194722 5.480683 3.341038 17 H 5.740836 4.058979 5.781497 6.247026 3.444816 18 H 6.100927 2.743295 5.494802 5.078573 2.205371 19 H 2.666034 4.056599 2.649644 4.174138 3.166098 20 H 3.455857 3.100286 2.233250 2.751136 2.109549 21 H 2.805415 2.633304 3.074904 1.768504 2.698259 22 H 2.153628 4.980217 1.758737 2.328411 4.603243 23 H 1.108827 5.316308 2.999068 3.917225 5.040292 24 H 2.170378 3.876572 3.850860 4.188330 3.746526 11 12 13 14 15 11 C 0.000000 12 H 3.009584 0.000000 13 H 4.268189 2.374056 0.000000 14 C 1.475262 4.429233 5.337801 0.000000 15 C 2.428897 5.177291 5.684388 1.345628 0.000000 16 H 1.089677 3.107664 4.822333 2.164110 3.082809 17 H 2.202360 5.045211 6.088268 1.085803 2.143450 18 H 3.446213 6.245970 6.654290 2.145109 1.085081 19 H 2.123576 2.811104 2.785922 2.736385 3.208405 20 H 3.245754 4.506631 3.852735 3.153288 2.664222 21 H 3.839668 4.075989 3.848022 4.473873 4.051100 22 H 5.252810 4.312135 2.615791 6.001056 5.749586 23 H 4.548422 2.528231 1.763546 5.750155 5.956267 24 H 2.652289 1.767504 3.050149 3.987890 4.396730 16 17 18 19 20 16 H 0.000000 17 H 2.699744 0.000000 18 H 4.046866 2.541386 0.000000 19 H 3.104315 3.417902 4.121801 0.000000 20 H 4.203716 4.029922 3.297973 2.113782 0.000000 21 H 4.139204 5.553879 4.900800 3.689774 3.062527 22 H 5.815840 6.983688 6.571350 3.969644 3.551372 23 H 4.801071 6.642506 6.975684 3.738265 4.424836 24 H 2.572906 4.847399 5.472468 3.033667 3.997888 21 22 23 24 21 H 0.000000 22 H 2.648590 0.000000 23 H 3.032136 2.285998 0.000000 24 H 2.638191 3.814442 2.366693 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 -2.199271 -0.780677 -0.409910 2 6 0 -1.141137 -1.586582 0.368265 3 6 0 0.216852 -1.400288 -0.237653 4 6 0 0.085939 1.296750 -0.334791 5 6 0 -1.190446 1.559504 0.402706 6 6 0 -2.383107 0.721615 -0.092569 7 1 0 1.472112 -1.599812 1.487956 8 1 0 -1.994768 -0.885590 -1.494631 9 1 0 -1.418354 -2.660378 0.365217 10 6 0 1.368372 -1.321362 0.442047 11 6 0 1.297685 1.429845 0.223840 12 1 0 -1.457412 2.635512 0.339610 13 1 0 -2.781667 1.200379 -1.010533 14 6 0 2.482947 0.709637 -0.279003 15 6 0 2.531086 -0.628924 -0.149966 16 1 0 1.453029 1.937032 1.175694 17 1 0 3.297346 1.298745 -0.689702 18 1 0 3.387130 -1.228845 -0.440971 19 1 0 -0.032935 0.888661 -1.340176 20 1 0 0.207359 -1.211277 -1.315829 21 1 0 -1.140912 -1.278277 1.433125 22 1 0 -3.181459 -1.271932 -0.255413 23 1 0 -3.188405 0.821409 0.663098 24 1 0 -1.034579 1.357264 1.484759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1502292 1.1320088 0.8081031 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 300.6074139184 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000961 0.000054 -0.000785 Ang= 0.14 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) = 0.614071774719E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 -0.000421343 -0.001469342 0.000093360 2 6 -0.000209896 -0.000658082 0.000650127 3 6 0.000278668 0.000888120 0.000130096 4 6 0.000068435 -0.000984528 0.000111416 5 6 -0.000597163 0.000351481 -0.000256671 6 6 -0.000230455 0.001673264 0.000246657 7 1 0.000133492 -0.000177633 0.000092476 8 1 -0.000309810 -0.000199817 -0.000386989 9 1 0.000089860 -0.000013414 -0.000183876 10 6 0.000049884 0.000768296 0.000241482 11 6 0.000102677 -0.000620349 -0.000012396 12 1 -0.000015888 0.000144186 -0.000272306 13 1 0.000256615 -0.000041303 -0.000441051 14 6 -0.000101859 -0.000765288 -0.000408595 15 6 -0.000043588 0.000852008 -0.000491172 16 1 0.000005249 0.000010349 0.000195744 17 1 0.000028302 -0.000098679 0.000269204 18 1 -0.000044400 0.000016527 0.000179293 19 1 0.000059747 -0.000138964 0.000033111 20 1 0.000096185 0.000157468 -0.000113275 21 1 0.000059194 0.000057969 -0.000205057 22 1 0.000474815 -0.000109988 0.000129301 23 1 0.000029495 0.000390821 0.000567424 24 1 0.000241785 -0.000033100 -0.000168301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673264 RMS 0.000428004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744126 RMS 0.000314368 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= -1.55D-04 DEPred=-1.73D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.1323D+00 5.1045D-01 Trust test= 8.94D-01 RLast= 1.70D-01 DXMaxT set to 6.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00145 0.00644 0.00830 0.01116 0.01274 Eigenvalues --- 0.01679 0.01863 0.02043 0.02089 0.02124 Eigenvalues --- 0.02351 0.02578 0.02913 0.03379 0.03555 Eigenvalues --- 0.04253 0.04594 0.05019 0.05468 0.05687 Eigenvalues --- 0.08487 0.09097 0.09433 0.09541 0.09618 Eigenvalues --- 0.09898 0.11706 0.12159 0.13104 0.14073 Eigenvalues --- 0.15763 0.15790 0.15873 0.15934 0.15938 Eigenvalues --- 0.16009 0.18704 0.19224 0.21955 0.22005 Eigenvalues --- 0.22013 0.22990 0.25567 0.27140 0.27526 Eigenvalues --- 0.27777 0.28090 0.28335 0.30601 0.32011 Eigenvalues --- 0.32166 0.32298 0.32668 0.32760 0.33506 Eigenvalues --- 0.34008 0.34233 0.34379 0.35008 0.35079 Eigenvalues --- 0.35473 0.35902 0.42407 0.53819 0.56926 Eigenvalues --- 0.59520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.13483637D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92602 0.07398 Iteration 1 RMS(Cart)= 0.02814303 RMS(Int)= 0.00046815 Iteration 2 RMS(Cart)= 0.00061047 RMS(Int)= 0.00011568 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91207 0.00002 0.00011 0.00041 0.00051 2.91258 R2 2.92229 -0.00163 0.00027 -0.00429 -0.00411 2.91818 R3 2.09534 0.00042 -0.00023 0.00221 0.00199 2.09732 R4 2.09572 0.00040 -0.00018 0.00154 0.00135 2.09707 R5 2.83205 -0.00043 0.00005 -0.00147 -0.00145 2.83060 R6 2.09572 0.00001 0.00004 -0.00010 -0.00007 2.09565 R7 2.09494 -0.00021 -0.00008 0.00065 0.00057 2.09551 R8 2.53126 0.00003 0.00005 -0.00065 -0.00057 2.53069 R9 2.06860 0.00008 0.00001 -0.00030 -0.00028 2.06832 R10 2.82961 -0.00048 0.00009 -0.00149 -0.00134 2.82827 R11 2.53400 -0.00012 -0.00001 0.00035 0.00032 2.53432 R12 2.06272 -0.00007 0.00003 -0.00067 -0.00064 2.06208 R13 2.90907 0.00012 -0.00005 0.00369 0.00359 2.91266 R14 2.09840 -0.00013 0.00014 -0.00216 -0.00203 2.09638 R15 2.10094 -0.00020 0.00002 -0.00091 -0.00089 2.10005 R16 2.09642 0.00047 -0.00021 0.00173 0.00152 2.09794 R17 2.09538 0.00037 -0.00025 0.00199 0.00173 2.09711 R18 2.05470 0.00003 0.00001 0.00000 0.00001 2.05471 R19 2.79133 0.00068 0.00017 -0.00019 -0.00002 2.79131 R20 2.78784 0.00047 0.00013 0.00068 0.00088 2.78872 R21 2.05919 0.00017 0.00000 -0.00001 -0.00001 2.05918 R22 2.54287 0.00174 0.00022 0.00088 0.00117 2.54403 R23 2.05187 -0.00007 -0.00001 -0.00022 -0.00023 2.05164 R24 2.05051 -0.00001 -0.00004 0.00060 0.00056 2.05107 A1 2.07837 0.00015 0.00038 -0.00366 -0.00380 2.07457 A2 1.89429 0.00012 -0.00001 0.00149 0.00168 1.89598 A3 1.88191 -0.00001 -0.00003 -0.00118 -0.00111 1.88080 A4 1.89083 -0.00009 -0.00008 0.00244 0.00245 1.89328 A5 1.87178 -0.00031 -0.00002 -0.00290 -0.00270 1.86908 A6 1.83145 0.00014 -0.00033 0.00485 0.00445 1.83591 A7 1.93160 0.00002 0.00013 -0.00292 -0.00291 1.92869 A8 1.91064 -0.00003 0.00038 -0.00376 -0.00333 1.90731 A9 1.91745 -0.00012 -0.00019 0.00171 0.00151 1.91896 A10 1.92384 -0.00008 0.00009 -0.00191 -0.00172 1.92212 A11 1.93222 0.00014 -0.00034 0.00581 0.00542 1.93764 A12 1.84623 0.00006 -0.00005 0.00117 0.00111 1.84734 A13 2.19093 0.00003 0.00002 0.00061 0.00055 2.19148 A14 1.99525 -0.00015 -0.00003 -0.00150 -0.00149 1.99377 A15 2.09102 0.00009 -0.00013 0.00084 0.00075 2.09177 A16 2.15040 0.00017 0.00014 -0.00220 -0.00186 2.14854 A17 2.01133 -0.00018 -0.00009 0.00056 0.00038 2.01171 A18 2.11675 -0.00003 -0.00016 0.00180 0.00153 2.11828 A19 1.98935 0.00034 0.00004 0.00272 0.00238 1.99173 A20 1.92516 -0.00022 0.00002 -0.00095 -0.00085 1.92431 A21 1.90492 0.00012 -0.00013 0.00095 0.00097 1.90589 A22 1.89956 0.00003 0.00034 -0.00333 -0.00280 1.89676 A23 1.89942 -0.00042 -0.00015 -0.00143 -0.00155 1.89786 A24 1.83929 0.00013 -0.00013 0.00199 0.00181 1.84110 A25 2.09750 0.00047 0.00041 -0.00146 -0.00170 2.09579 A26 1.86727 -0.00020 0.00006 -0.00050 -0.00021 1.86706 A27 1.88980 -0.00040 -0.00022 0.00008 0.00002 1.88982 A28 1.88563 -0.00011 0.00006 -0.00082 -0.00060 1.88503 A29 1.86965 0.00002 -0.00006 -0.00130 -0.00112 1.86853 A30 1.83812 0.00021 -0.00035 0.00499 0.00455 1.84268 A31 2.15922 0.00002 -0.00005 0.00048 0.00046 2.15968 A32 2.09548 -0.00018 0.00002 -0.00159 -0.00165 2.09384 A33 2.01582 0.00010 -0.00001 0.00001 0.00002 2.01584 A34 2.13598 -0.00050 -0.00014 0.00249 0.00222 2.13820 A35 2.13996 0.00023 0.00001 -0.00137 -0.00131 2.13865 A36 1.99372 0.00020 0.00001 -0.00107 -0.00099 1.99273 A37 2.07337 0.00019 0.00044 -0.00049 -0.00001 2.07336 A38 2.05630 -0.00025 -0.00015 -0.00230 -0.00249 2.05382 A39 2.15214 0.00005 -0.00034 0.00258 0.00222 2.15436 A40 2.06757 0.00022 0.00042 -0.00084 -0.00045 2.06711 A41 2.05931 -0.00016 -0.00030 0.00164 0.00136 2.06066 A42 2.15614 -0.00007 -0.00014 -0.00089 -0.00102 2.15511 D1 -1.44614 -0.00028 0.00046 -0.04094 -0.04028 -1.48642 D2 2.71309 -0.00018 0.00002 -0.03417 -0.03408 2.67901 D3 0.69289 -0.00016 -0.00002 -0.03441 -0.03437 0.65853 D4 0.72648 -0.00017 0.00063 -0.03909 -0.03836 0.68812 D5 -1.39747 -0.00007 0.00019 -0.03232 -0.03216 -1.42963 D6 2.86551 -0.00006 0.00015 -0.03255 -0.03245 2.83307 D7 2.70153 0.00005 0.00023 -0.03330 -0.03290 2.66863 D8 0.57758 0.00015 -0.00021 -0.02653 -0.02670 0.55088 D9 -1.44262 0.00016 -0.00025 -0.02676 -0.02699 -1.46961 D10 0.52396 0.00029 -0.00222 0.07411 0.07192 0.59587 D11 2.67974 0.00032 -0.00177 0.07143 0.06962 2.74936 D12 -1.63009 0.00027 -0.00224 0.07698 0.07479 -1.55530 D13 -1.65034 0.00009 -0.00243 0.07271 0.07037 -1.57998 D14 0.50544 0.00011 -0.00198 0.07003 0.06807 0.57351 D15 2.47879 0.00006 -0.00246 0.07558 0.07323 2.55203 D16 2.66449 0.00012 -0.00200 0.06736 0.06538 2.72987 D17 -1.46291 0.00015 -0.00155 0.06468 0.06308 -1.39983 D18 0.51045 0.00010 -0.00202 0.07023 0.06825 0.57870 D19 2.50126 -0.00025 -0.00066 -0.02907 -0.02988 2.47138 D20 -0.52207 0.00000 0.00061 -0.02865 -0.02810 -0.55017 D21 -1.66576 -0.00032 -0.00004 -0.03699 -0.03709 -1.70284 D22 1.59409 -0.00007 0.00123 -0.03657 -0.03531 1.55878 D23 0.37086 -0.00020 -0.00027 -0.03321 -0.03350 0.33735 D24 -2.65247 0.00004 0.00100 -0.03279 -0.03173 -2.68420 D25 0.24413 0.00022 0.00113 -0.00327 -0.00207 0.24205 D26 -2.71934 0.00061 0.00135 0.00446 0.00594 -2.71340 D27 -3.02169 -0.00006 -0.00020 -0.00386 -0.00408 -3.02577 D28 0.29803 0.00034 0.00002 0.00387 0.00393 0.30196 D29 -2.62728 0.00050 0.00132 0.01179 0.01327 -2.61401 D30 1.51304 0.00038 0.00084 0.01492 0.01588 1.52892 D31 -0.49986 0.00028 0.00107 0.01250 0.01362 -0.48624 D32 0.41130 0.00015 0.00013 0.01367 0.01391 0.42522 D33 -1.73156 0.00002 -0.00035 0.01680 0.01652 -1.71504 D34 2.53873 -0.00007 -0.00012 0.01439 0.01426 2.55299 D35 2.72130 -0.00065 -0.00186 0.00407 0.00222 2.72352 D36 -0.23409 -0.00024 -0.00108 0.00386 0.00282 -0.23127 D37 -0.31125 -0.00027 -0.00060 0.00216 0.00163 -0.30963 D38 3.01655 0.00015 0.00017 0.00195 0.00222 3.01877 D39 0.75136 0.00007 0.00317 -0.06149 -0.05829 0.69307 D40 -1.39559 0.00009 0.00272 -0.05893 -0.05616 -1.45175 D41 2.91505 -0.00011 0.00312 -0.06367 -0.06058 2.85447 D42 2.90814 0.00005 0.00348 -0.06335 -0.05986 2.84828 D43 0.76119 0.00007 0.00303 -0.06079 -0.05772 0.70347 D44 -1.21136 -0.00012 0.00343 -0.06552 -0.06214 -1.27349 D45 -1.37910 0.00000 0.00342 -0.06351 -0.06002 -1.43911 D46 2.75714 0.00002 0.00297 -0.06095 -0.05788 2.69926 D47 0.78460 -0.00018 0.00337 -0.06569 -0.06230 0.72229 D48 1.22269 0.00006 0.00051 0.01372 0.01417 1.23686 D49 -1.93812 -0.00020 -0.00028 0.00862 0.00833 -1.92979 D50 -1.75487 0.00043 0.00072 0.02077 0.02149 -1.73338 D51 1.36751 0.00017 -0.00008 0.01567 0.01564 1.38315 D52 -1.17631 0.00011 -0.00118 0.00044 -0.00061 -1.17692 D53 2.01969 0.00030 -0.00014 0.00461 0.00455 2.02423 D54 1.79342 -0.00026 -0.00189 0.00057 -0.00123 1.79220 D55 -1.29376 -0.00007 -0.00085 0.00474 0.00393 -1.28983 D56 0.04188 -0.00002 -0.00003 0.00298 0.00301 0.04489 D57 -3.07935 0.00025 0.00081 0.00836 0.00917 -3.07018 D58 3.12590 -0.00023 -0.00112 -0.00159 -0.00262 3.12327 D59 0.00466 0.00004 -0.00027 0.00378 0.00353 0.00819 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.115861 0.001800 NO RMS Displacement 0.028131 0.001200 NO Predicted change in Energy=-1.075950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204593 0.712608 -0.430846 2 6 0 1.182510 1.565900 0.345529 3 6 0 -0.183872 1.419248 -0.250433 4 6 0 -0.111099 -1.296458 -0.326816 5 6 0 1.152591 -1.593687 0.417982 6 6 0 2.370240 -0.776310 -0.056225 7 1 0 -1.420032 1.619745 1.488786 8 1 0 1.971938 0.778997 -1.514011 9 1 0 1.498048 2.628722 0.319769 10 6 0 -1.331050 1.356310 0.437636 11 6 0 -1.328454 -1.396697 0.226861 12 1 0 1.398031 -2.672919 0.342598 13 1 0 2.802617 -1.287224 -0.941958 14 6 0 -2.494648 -0.648227 -0.280636 15 6 0 -2.510457 0.691903 -0.153451 16 1 0 -1.499578 -1.897237 1.179519 17 1 0 -3.322636 -1.220276 -0.687937 18 1 0 -3.354700 1.310654 -0.440586 19 1 0 0.024450 -0.892939 -1.331568 20 1 0 -0.186352 1.244222 -1.330854 21 1 0 1.182833 1.275836 1.415815 22 1 0 3.199887 1.190111 -0.317431 23 1 0 3.142074 -0.851708 0.737574 24 1 0 0.992723 -1.400645 1.500646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541272 0.000000 3 C 2.497330 1.497891 0.000000 4 C 3.067507 3.212252 2.717755 0.000000 5 C 2.673240 3.160558 3.363137 1.496656 0.000000 6 C 1.544233 2.656700 3.373675 2.549669 1.541313 7 H 4.200690 2.843090 2.143169 3.676133 4.253369 8 H 1.109856 2.168018 2.579548 3.171117 3.167578 9 H 2.175804 1.108972 2.148677 4.291207 4.237655 10 C 3.697213 2.523964 1.339185 3.018252 3.856337 11 C 4.167034 3.885357 3.076919 1.341104 2.496180 12 H 3.565187 4.244296 4.427182 2.149473 1.109354 13 H 2.148999 3.524583 4.089293 2.977956 2.160079 14 C 4.894620 4.337733 3.100815 2.470556 3.832012 15 C 4.723249 3.827644 2.439556 3.120987 4.355270 16 H 4.808893 4.458974 3.843816 2.134913 2.775983 17 H 5.861093 5.396959 4.124359 3.232675 4.624949 18 H 5.591377 4.611876 3.178380 4.163043 5.430285 19 H 2.853437 3.193688 2.560949 1.091204 2.196513 20 H 2.609453 2.188040 1.094508 2.732912 3.592341 21 H 2.184348 1.108895 2.159822 3.365667 3.038214 22 H 1.109721 2.156512 3.392170 4.140741 3.532957 23 H 2.165908 3.136625 4.146724 3.451646 2.147257 24 H 3.108879 3.189153 3.521712 2.137497 1.111299 6 7 8 9 10 6 C 0.000000 7 H 4.742815 0.000000 8 H 2.168585 4.607506 0.000000 9 H 3.535015 3.301489 2.647414 0.000000 10 C 4.300175 1.087305 3.879683 3.104306 0.000000 11 C 3.761031 3.271049 4.319359 4.919527 2.761065 12 H 2.168266 5.261387 3.961324 5.302634 4.867402 13 H 1.110183 5.673601 2.299248 4.316073 5.096935 14 C 4.871745 3.070724 4.848564 5.200048 2.426529 15 C 5.097677 2.178729 4.685144 4.476976 1.477100 16 H 4.214147 3.531450 5.144779 5.496293 3.341312 17 H 5.744998 4.052622 5.719441 6.250540 3.445596 18 H 6.105578 2.749718 5.459668 5.085725 2.206472 19 H 2.672607 4.044070 2.573201 4.159387 3.166478 20 H 3.499055 3.100541 2.215445 2.734702 2.109609 21 H 2.790724 2.626501 3.074640 1.769457 2.698688 22 H 2.150199 4.979022 1.763144 2.317732 4.596426 23 H 1.109743 5.242634 3.016297 3.871792 4.997413 24 H 2.170528 3.865784 3.846798 4.229139 3.759084 11 12 13 14 15 11 C 0.000000 12 H 3.012616 0.000000 13 H 4.294632 2.354379 0.000000 14 C 1.475727 4.431788 5.376493 0.000000 15 C 2.429820 5.181156 5.724286 1.346245 0.000000 16 H 1.089670 3.114202 4.835459 2.163849 3.082586 17 H 2.201078 5.045481 6.130884 1.085679 2.145167 18 H 3.446869 6.250654 6.701708 2.145341 1.085377 19 H 2.124340 2.803192 2.832925 2.740474 3.213323 20 H 3.271900 4.544745 3.936165 3.164262 2.663231 21 H 3.855205 4.097655 3.840842 4.483730 4.055116 22 H 5.243444 4.313390 2.585546 5.984026 5.734382 23 H 4.532489 2.552352 1.767974 5.731561 5.926868 24 H 2.647717 1.767493 3.042186 3.987588 4.403075 16 17 18 19 20 16 H 0.000000 17 H 2.696147 0.000000 18 H 4.044352 2.543190 0.000000 19 H 3.104325 3.424091 4.131383 0.000000 20 H 4.230284 4.040219 3.291720 2.147532 0.000000 21 H 4.161678 5.563776 4.902718 3.686943 3.069178 22 H 5.818724 6.963516 6.556852 3.930772 3.535048 23 H 4.778429 6.630264 6.947801 3.742008 4.444067 24 H 2.561502 4.841979 5.479015 3.035910 4.050053 21 22 23 24 21 H 0.000000 22 H 2.660826 0.000000 23 H 2.970703 2.299000 0.000000 24 H 2.684564 3.858626 2.345915 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 -2.181397 -0.777766 -0.426350 2 6 0 -1.137846 -1.593251 0.362007 3 6 0 0.225256 -1.416006 -0.233150 4 6 0 0.077764 1.295559 -0.342002 5 6 0 -1.195253 1.566594 0.396882 6 6 0 -2.388862 0.710347 -0.069792 7 1 0 1.462711 -1.561667 1.510600 8 1 0 -1.944656 -0.850541 -1.508218 9 1 0 -1.423890 -2.664610 0.348327 10 6 0 1.368770 -1.313268 0.456225 11 6 0 1.290690 1.435926 0.212675 12 1 0 -1.470206 2.637670 0.308200 13 1 0 -2.833250 1.198594 -0.962339 14 6 0 2.478182 0.713975 -0.283730 15 6 0 2.530677 -0.623606 -0.140566 16 1 0 1.445880 1.952257 1.159617 17 1 0 3.290955 1.303797 -0.696295 18 1 0 3.392286 -1.222172 -0.418762 19 1 0 -0.044428 0.876570 -1.342124 20 1 0 0.225245 -1.253797 -1.315572 21 1 0 -1.148487 -1.290640 1.428760 22 1 0 -3.163383 -1.281188 -0.309083 23 1 0 -3.164198 0.773812 0.721635 24 1 0 -1.032464 1.390886 1.482060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1416662 1.1346518 0.8086574 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 300.5834498689 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000940 0.000365 -0.001556 Ang= 0.21 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) = 0.612146648652E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 -0.000165238 -0.001126096 -0.000117183 2 6 0.000421793 -0.000082408 0.000777393 3 6 0.000087876 0.000553701 0.000056044 4 6 -0.000524509 -0.000584522 0.000153098 5 6 0.000359107 0.000727718 -0.000806932 6 6 -0.000550167 0.000837495 0.000773994 7 1 0.000092534 -0.000007475 0.000048244 8 1 0.000028629 -0.000195191 0.000179447 9 1 0.000018753 0.000198622 0.000120396 10 6 0.000054613 0.000113426 0.000185890 11 6 0.000243482 -0.000156744 -0.000335489 12 1 -0.000002683 -0.000443962 -0.000104708 13 1 0.000248407 0.000142361 0.000057539 14 6 0.000280933 -0.000205008 0.000097576 15 6 -0.000758763 -0.000015758 -0.000215536 16 1 -0.000072357 -0.000036509 0.000215346 17 1 -0.000033384 0.000116220 0.000083552 18 1 0.000243259 -0.000002273 -0.000032877 19 1 -0.000053761 -0.000102270 -0.000021640 20 1 -0.000034393 0.000089866 -0.000191231 21 1 -0.000132121 0.000069521 -0.000594917 22 1 0.000250979 -0.000090042 -0.000325515 23 1 -0.000182901 0.000236505 0.000015853 24 1 0.000179913 -0.000037175 -0.000018346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126096 RMS 0.000338902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000940 RMS 0.000212223 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.93D-04 DEPred=-1.08D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.1323D+00 9.2236D-01 Trust test= 1.79D+00 RLast= 3.07D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00019 0.00631 0.00823 0.01092 0.01287 Eigenvalues --- 0.01703 0.01869 0.02035 0.02099 0.02136 Eigenvalues --- 0.02433 0.02598 0.02986 0.03357 0.03565 Eigenvalues --- 0.04596 0.05017 0.05139 0.05586 0.05729 Eigenvalues --- 0.08592 0.09249 0.09380 0.09509 0.09705 Eigenvalues --- 0.09814 0.11553 0.12106 0.13155 0.13997 Eigenvalues --- 0.15773 0.15814 0.15909 0.15934 0.15983 Eigenvalues --- 0.16154 0.18529 0.19177 0.21946 0.22010 Eigenvalues --- 0.22044 0.22953 0.26067 0.26943 0.27771 Eigenvalues --- 0.28078 0.28220 0.29322 0.30686 0.32117 Eigenvalues --- 0.32297 0.32485 0.32728 0.33485 0.33919 Eigenvalues --- 0.34044 0.34378 0.35002 0.35077 0.35312 Eigenvalues --- 0.35563 0.37411 0.44303 0.54340 0.57266 Eigenvalues --- 0.59776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.29523320D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.90514 -3.46469 -0.44045 Iteration 1 RMS(Cart)= 0.11118732 RMS(Int)= 0.15508030 Iteration 2 RMS(Cart)= 0.09066431 RMS(Int)= 0.07533086 Iteration 3 RMS(Cart)= 0.07988506 RMS(Int)= 0.01227606 Iteration 4 RMS(Cart)= 0.00713120 RMS(Int)= 0.01076358 Iteration 5 RMS(Cart)= 0.00013886 RMS(Int)= 0.01076343 Iteration 6 RMS(Cart)= 0.00000329 RMS(Int)= 0.01076343 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01076343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91258 0.00027 0.00135 0.00692 0.00724 2.91982 R2 2.91818 -0.00100 -0.01768 -0.01370 -0.04214 2.87604 R3 2.09732 -0.00019 0.00910 -0.00097 0.00812 2.10545 R4 2.09707 0.00015 0.00637 0.00221 0.00858 2.10565 R5 2.83060 0.00017 -0.00594 0.00083 -0.00713 2.82348 R6 2.09565 0.00019 -0.00047 0.00238 0.00191 2.09756 R7 2.09551 -0.00059 0.00268 -0.00377 -0.00109 2.09442 R8 2.53069 0.00028 -0.00253 -0.00039 0.00315 2.53384 R9 2.06832 0.00017 -0.00120 0.00016 -0.00103 2.06729 R10 2.82827 0.00011 -0.00576 0.00083 0.00101 2.82928 R11 2.53432 -0.00030 0.00127 -0.00033 -0.00325 2.53107 R12 2.06208 -0.00002 -0.00270 -0.00242 -0.00513 2.05695 R13 2.91266 -0.00035 0.01429 0.00896 0.01691 2.92957 R14 2.09638 0.00044 -0.00872 -0.00104 -0.00976 2.08661 R15 2.10005 -0.00005 -0.00361 -0.00247 -0.00607 2.09398 R16 2.09794 -0.00001 0.00718 -0.00111 0.00607 2.10401 R17 2.09711 -0.00013 0.00827 -0.00080 0.00747 2.10458 R18 2.05471 0.00004 -0.00001 0.00024 0.00022 2.05493 R19 2.79131 0.00061 -0.00110 0.00121 0.00044 2.79175 R20 2.78872 0.00010 0.00268 0.00023 0.00956 2.79828 R21 2.05918 0.00022 -0.00004 0.00101 0.00097 2.06014 R22 2.54403 0.00051 0.00325 -0.00191 0.00806 2.55210 R23 2.05164 -0.00007 -0.00085 -0.00129 -0.00215 2.04949 R24 2.05107 -0.00018 0.00244 0.00011 0.00254 2.05361 A1 2.07457 -0.00005 -0.01709 -0.01585 -0.07359 2.00098 A2 1.89598 0.00022 0.00661 0.00736 0.02698 1.92296 A3 1.88080 0.00010 -0.00419 0.00453 0.01070 1.89149 A4 1.89328 -0.00013 0.01006 0.00384 0.01939 1.91267 A5 1.86908 -0.00008 -0.01044 -0.00312 0.00541 1.87449 A6 1.83591 -0.00007 0.01936 0.00550 0.01896 1.85486 A7 1.92869 -0.00012 -0.01211 -0.01475 -0.04130 1.88739 A8 1.90731 0.00022 -0.01524 0.00303 -0.00625 1.90107 A9 1.91896 -0.00005 0.00705 0.00073 0.01012 1.92908 A10 1.92212 0.00004 -0.00723 0.00122 0.00575 1.92787 A11 1.93764 -0.00006 0.02323 0.00803 0.02770 1.96534 A12 1.84734 -0.00002 0.00465 0.00255 0.00516 1.85250 A13 2.19148 -0.00006 0.00201 0.00161 -0.00654 2.18495 A14 1.99377 0.00004 -0.00564 -0.00253 -0.00380 1.98997 A15 2.09177 0.00001 0.00372 0.00070 0.00939 2.10116 A16 2.14854 0.00010 -0.00807 -0.00928 0.00275 2.15130 A17 2.01171 -0.00001 0.00202 0.00586 -0.00160 2.01011 A18 2.11828 -0.00011 0.00694 0.00442 0.00020 2.11848 A19 1.99173 0.00050 0.00904 0.01915 -0.00932 1.98241 A20 1.92431 -0.00023 -0.00340 -0.00081 0.00168 1.92599 A21 1.90589 -0.00004 0.00459 -0.00395 0.01755 1.92344 A22 1.89676 0.00009 -0.01295 -0.00389 0.00222 1.89898 A23 1.89786 -0.00042 -0.00520 -0.01395 -0.01647 1.88139 A24 1.84110 0.00007 0.00785 0.00197 0.00499 1.84609 A25 2.09579 0.00045 -0.00907 0.00017 -0.06779 2.02800 A26 1.86706 -0.00025 -0.00120 -0.00749 0.01356 1.88063 A27 1.88982 -0.00025 0.00141 0.00536 0.01906 1.90888 A28 1.88503 -0.00008 -0.00270 -0.00528 0.00900 1.89403 A29 1.86853 0.00003 -0.00403 -0.00016 0.01400 1.88253 A30 1.84268 0.00007 0.01984 0.00882 0.02058 1.86325 A31 2.15968 -0.00013 0.00207 0.00140 0.00609 2.16577 A32 2.09384 0.00012 -0.00658 -0.00186 -0.01365 2.08019 A33 2.01584 -0.00001 0.00011 0.00084 0.00212 2.01795 A34 2.13820 -0.00032 0.00950 0.01061 0.00814 2.14634 A35 2.13865 0.00021 -0.00517 -0.00398 -0.00501 2.13364 A36 1.99273 0.00007 -0.00392 -0.00575 -0.00252 1.99021 A37 2.07336 0.00020 -0.00263 0.00084 0.00255 2.07592 A38 2.05382 0.00000 -0.00879 -0.00441 -0.01594 2.03788 A39 2.15436 -0.00021 0.01069 0.00393 0.01311 2.16747 A40 2.06711 0.00005 -0.00430 -0.00478 -0.01182 2.05529 A41 2.06066 -0.00013 0.00709 0.00568 0.01422 2.07488 A42 2.15511 0.00009 -0.00315 -0.00040 -0.00223 2.15289 D1 -1.48642 0.00006 -0.16003 -0.15314 -0.29203 -1.77845 D2 2.67901 -0.00006 -0.13319 -0.14724 -0.26999 2.40902 D3 0.65853 -0.00013 -0.13407 -0.15245 -0.27832 0.38021 D4 0.68812 0.00004 -0.15357 -0.15370 -0.29947 0.38865 D5 -1.42963 -0.00007 -0.12673 -0.14779 -0.27743 -1.70706 D6 2.83307 -0.00014 -0.12761 -0.15300 -0.28576 2.54731 D7 2.66863 0.00012 -0.12987 -0.14135 -0.25726 2.41137 D8 0.55088 0.00001 -0.10302 -0.13544 -0.23522 0.31565 D9 -1.46961 -0.00006 -0.10390 -0.14065 -0.24355 -1.71316 D10 0.59587 0.00025 0.29405 0.36109 0.64760 1.24347 D11 2.74936 0.00026 0.28243 0.34725 0.62255 -2.91128 D12 -1.55530 0.00010 0.30542 0.35630 0.66313 -0.89218 D13 -1.57998 0.00010 0.28923 0.35991 0.65090 -0.92908 D14 0.57351 0.00011 0.27762 0.34607 0.62585 1.19936 D15 2.55203 -0.00006 0.30061 0.35512 0.66643 -3.06473 D16 2.72987 0.00028 0.26720 0.35325 0.61639 -2.93692 D17 -1.39983 0.00028 0.25558 0.33942 0.59134 -0.80848 D18 0.57870 0.00012 0.27857 0.34847 0.63192 1.21062 D19 2.47138 -0.00030 -0.11274 -0.14699 -0.27046 2.20093 D20 -0.55017 -0.00013 -0.11338 -0.14492 -0.26234 -0.81251 D21 -1.70284 -0.00008 -0.14456 -0.15198 -0.30059 -2.00344 D22 1.55878 0.00009 -0.14521 -0.14991 -0.29247 1.26631 D23 0.33735 -0.00012 -0.12925 -0.14323 -0.27306 0.06429 D24 -2.68420 0.00005 -0.12989 -0.14116 -0.26494 -2.94915 D25 0.24205 0.00023 -0.01484 -0.00039 -0.00887 0.23318 D26 -2.71340 0.00034 0.01514 -0.00302 0.02415 -2.68925 D27 -3.02577 0.00005 -0.01476 -0.00277 -0.01838 -3.04415 D28 0.30196 0.00017 0.01522 -0.00540 0.01463 0.31659 D29 -2.61401 0.00045 0.04395 0.06823 0.12713 -2.48688 D30 1.52892 0.00015 0.05702 0.06008 0.12966 1.65858 D31 -0.48624 0.00022 0.04684 0.06043 0.11234 -0.37389 D32 0.42522 0.00021 0.05355 0.07945 0.14319 0.56841 D33 -1.71504 -0.00009 0.06662 0.07129 0.14572 -1.56931 D34 2.55299 -0.00002 0.05644 0.07164 0.12841 2.68140 D35 2.72352 -0.00043 0.01973 0.02397 0.04538 2.76890 D36 -0.23127 -0.00016 0.01745 0.01860 0.04143 -0.18985 D37 -0.30963 -0.00018 0.00993 0.01208 0.02844 -0.28119 D38 3.01877 0.00008 0.00765 0.00671 0.02448 3.04325 D39 0.69307 -0.00012 -0.24654 -0.32540 -0.56228 0.13079 D40 -1.45175 -0.00005 -0.23548 -0.31041 -0.53881 -1.99056 D41 2.85447 -0.00011 -0.25514 -0.31801 -0.57424 2.28023 D42 2.84828 -0.00001 -0.25446 -0.31597 -0.56492 2.28336 D43 0.70347 0.00006 -0.24341 -0.30098 -0.54146 0.16201 D44 -1.27349 0.00001 -0.26306 -0.30858 -0.57689 -1.85039 D45 -1.43911 -0.00011 -0.25476 -0.32301 -0.56650 -2.00561 D46 2.69926 -0.00004 -0.24371 -0.30803 -0.54303 2.15623 D47 0.72229 -0.00009 -0.26336 -0.31562 -0.57846 0.14383 D48 1.23686 0.00008 0.05230 0.05554 0.10354 1.34040 D49 -1.92979 0.00005 0.03420 0.07711 0.11228 -1.81751 D50 -1.73338 0.00020 0.07964 0.05304 0.13322 -1.60016 D51 1.38315 0.00017 0.06153 0.07461 0.14197 1.52511 D52 -1.17692 0.00009 0.00465 0.01680 0.03444 -1.14248 D53 2.02423 0.00014 0.01861 0.01014 0.03862 2.06286 D54 1.79220 -0.00013 0.00648 0.02176 0.03774 1.82993 D55 -1.28983 -0.00008 0.02044 0.01509 0.04192 -1.24791 D56 0.04489 -0.00001 0.01193 0.01842 0.03754 0.08244 D57 -3.07018 0.00002 0.03096 -0.00449 0.02814 -3.04205 D58 3.12327 -0.00005 -0.00359 0.02518 0.03194 -3.12797 D59 0.00819 -0.00002 0.01543 0.00228 0.02254 0.03073 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 1.045101 0.001800 NO RMS Displacement 0.255470 0.001200 NO Predicted change in Energy=-4.139207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062145 0.594018 -0.547357 2 6 0 1.217082 1.603320 0.261671 3 6 0 -0.189568 1.538033 -0.237797 4 6 0 -0.071788 -1.249842 -0.354311 5 6 0 1.166757 -1.677360 0.370129 6 6 0 2.362268 -0.708990 0.179537 7 1 0 -1.272379 1.387310 1.611427 8 1 0 1.568481 0.373184 -1.521457 9 1 0 1.634133 2.621414 0.114649 10 6 0 -1.271617 1.327754 0.525638 11 6 0 -1.304958 -1.402985 0.145479 12 1 0 1.471935 -2.687740 0.045734 13 1 0 3.159527 -1.238977 -0.388914 14 6 0 -2.465241 -0.605335 -0.313019 15 6 0 -2.475910 0.725214 -0.081923 16 1 0 -1.502213 -2.003524 1.033702 17 1 0 -3.285900 -1.152030 -0.764543 18 1 0 -3.326395 1.363657 -0.305605 19 1 0 0.098574 -0.723044 -1.291475 20 1 0 -0.275967 1.552301 -1.328249 21 1 0 1.293973 1.392650 1.347064 22 1 0 3.038683 1.071000 -0.793204 23 1 0 2.782058 -0.482352 1.185883 24 1 0 0.965976 -1.757749 1.456903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545104 0.000000 3 C 2.461138 1.494120 0.000000 4 C 2.826793 3.190792 2.792793 0.000000 5 C 2.608191 3.282858 3.542308 1.497191 0.000000 6 C 1.521934 2.581662 3.425660 2.549930 1.550262 7 H 4.050766 2.840056 2.148214 3.501444 4.108821 8 H 1.114156 2.194599 2.468885 2.585909 2.818547 9 H 2.175265 1.109983 2.150306 4.256373 4.331647 10 C 3.578219 2.517784 1.340850 2.976222 3.873056 11 C 3.975604 3.925819 3.168688 1.339385 2.497023 12 H 3.386745 4.304042 4.549521 2.147247 1.104189 13 H 2.142248 3.503571 4.353282 3.231519 2.177030 14 C 4.689412 4.332197 3.127039 2.479054 3.848030 15 C 4.563746 3.811472 2.431528 3.123274 4.386997 16 H 4.685255 4.582566 3.985269 2.130899 2.769497 17 H 5.630048 5.377910 4.135357 3.241662 4.624890 18 H 5.448591 4.585022 3.142402 4.174351 5.467432 19 H 2.478704 3.012522 2.511122 1.088492 2.193778 20 H 2.644781 2.181661 1.093962 2.973591 3.923856 21 H 2.194705 1.108319 2.175732 3.426769 3.224213 22 H 1.114262 2.171256 3.308806 3.905632 3.522915 23 H 2.163554 2.766468 3.865149 3.332518 2.168570 24 H 3.278636 3.576089 3.881941 2.148353 1.108086 6 7 8 9 10 6 C 0.000000 7 H 4.433446 0.000000 8 H 2.166698 4.349012 0.000000 9 H 3.409690 3.494448 2.781311 0.000000 10 C 4.180100 1.087422 3.628769 3.207156 0.000000 11 C 3.732471 3.152112 3.766976 4.983472 2.757276 12 H 2.173947 5.156422 3.440155 5.312078 4.886879 13 H 1.113394 5.526350 2.532418 4.181270 5.201880 14 C 4.853679 3.016131 4.323047 5.234470 2.421759 15 C 5.053046 2.180434 4.307352 4.530636 1.477331 16 H 4.164087 3.447368 4.648305 5.663159 3.377679 17 H 5.743638 4.018427 5.144338 6.262475 3.445466 18 H 6.073888 2.809725 5.139956 5.134725 2.216837 19 H 2.699701 3.841867 1.848035 3.939609 3.063510 20 H 3.787762 3.108335 2.197644 2.621725 2.116278 21 H 2.630830 2.579937 3.056645 1.773250 2.694662 22 H 2.138254 4.946469 1.782917 2.280513 4.514859 23 H 1.113696 4.484995 3.087782 3.478309 4.488283 24 H 2.163605 3.863354 3.711404 4.628730 3.923571 11 12 13 14 15 11 C 0.000000 12 H 3.061320 0.000000 13 H 4.499345 2.266230 0.000000 14 C 1.480784 4.468386 5.660855 0.000000 15 C 2.439687 5.220157 5.975822 1.350511 0.000000 16 H 1.090181 3.207770 4.933578 2.167028 3.104628 17 H 2.194368 5.064776 6.456949 1.084542 2.155482 18 H 3.456008 6.289772 6.989122 2.149086 1.086723 19 H 2.120627 2.744864 3.232683 2.746703 3.191933 20 H 3.458961 4.787582 4.525064 3.237129 2.660290 21 H 4.001728 4.286574 3.663247 4.569410 4.086501 22 H 5.086152 4.157721 2.348201 5.773548 5.571016 23 H 4.316677 2.807151 1.787442 5.458569 5.541820 24 H 2.646287 1.764165 2.913389 4.029135 4.514385 16 17 18 19 20 16 H 0.000000 17 H 2.672128 0.000000 18 H 4.057005 2.557527 0.000000 19 H 3.099773 3.452007 4.129972 0.000000 20 H 4.441438 4.085446 3.222808 2.306258 0.000000 21 H 4.410311 5.648851 4.907133 3.587064 3.106042 22 H 5.780139 6.703957 6.390431 3.480102 3.391877 23 H 4.548856 6.408802 6.553280 3.660098 4.451088 24 H 2.516240 4.835305 5.592321 3.062121 4.500658 21 22 23 24 21 H 0.000000 22 H 2.779967 0.000000 23 H 2.399169 2.528941 0.000000 24 H 3.169331 4.166643 2.235674 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 -2.014051 -0.708352 -0.556415 2 6 0 -1.124805 -1.652977 0.282794 3 6 0 0.281783 -1.521979 -0.203770 4 6 0 0.014773 1.252307 -0.381916 5 6 0 -1.253138 1.627154 0.320559 6 6 0 -2.392331 0.591499 0.138980 7 1 0 1.334008 -1.273678 1.652569 8 1 0 -1.522131 -0.481659 -1.530052 9 1 0 -1.484526 -2.695088 0.153696 10 6 0 1.342232 -1.237192 0.565791 11 6 0 1.232164 1.482694 0.126839 12 1 0 -1.608829 2.612401 -0.028738 13 1 0 -3.210637 1.065299 -0.448842 14 6 0 2.438953 0.739710 -0.302530 15 6 0 2.518941 -0.583121 -0.042530 16 1 0 1.386668 2.111677 1.003767 17 1 0 3.233880 1.320497 -0.757514 18 1 0 3.405159 -1.179029 -0.243725 19 1 0 -0.116316 0.697366 -1.309101 20 1 0 0.381078 -1.554557 -1.292729 21 1 0 -1.225167 -1.423921 1.362531 22 1 0 -2.960549 -1.242732 -0.801687 23 1 0 -2.810538 0.363704 1.145722 24 1 0 -1.069225 1.741254 1.407302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0956995 1.1690434 0.8231839 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 301.4459347783 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.006298 0.004978 -0.011407 Ang= 1.60 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) = 0.616958805496E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.007127694 0.007851644 -0.000895328 2 6 0.002843397 0.004333975 -0.002631450 3 6 -0.004878512 0.002718200 0.003503792 4 6 -0.002433987 -0.004655054 0.003312969 5 6 0.003454476 0.000901900 -0.002007503 6 6 -0.000677841 -0.007834206 0.003933089 7 1 0.000316181 0.000809649 -0.000309353 8 1 0.002548488 0.001241031 0.000826437 9 1 -0.000888696 0.000096430 0.001370665 10 6 0.001771058 -0.001413121 -0.003022436 11 6 -0.002505471 0.002469984 0.000526960 12 1 -0.000421176 -0.002445587 -0.000879180 13 1 -0.001111795 0.000382841 0.002603148 14 6 0.003469620 0.003225850 0.002838599 15 6 -0.002739536 -0.006738730 -0.001004386 16 1 -0.000659354 -0.000206632 -0.000199869 17 1 -0.000928831 0.001118262 0.000173642 18 1 0.001695327 -0.000202895 -0.000195256 19 1 -0.000468028 -0.000156887 -0.002742790 20 1 -0.000769932 0.000142618 0.000033066 21 1 -0.001212454 0.000581920 -0.001360464 22 1 -0.002637153 0.000006347 -0.001211656 23 1 0.000372184 -0.001074451 -0.003152029 24 1 -0.001265657 -0.001153088 0.000489333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851644 RMS 0.002641355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011713004 RMS 0.001992959 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 4.81D-04 DEPred=-4.14D-04 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.79D+00 DXMaxT set to 4.61D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46441. Iteration 1 RMS(Cart)= 0.09269614 RMS(Int)= 0.03033601 Iteration 2 RMS(Cart)= 0.03453290 RMS(Int)= 0.00266191 Iteration 3 RMS(Cart)= 0.00093695 RMS(Int)= 0.00256332 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00256332 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00256332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91982 0.00436 -0.00336 0.00000 -0.00321 2.91662 R2 2.87604 0.01171 0.01957 0.00000 0.02194 2.89797 R3 2.10545 -0.00210 -0.00377 0.00000 -0.00377 2.10168 R4 2.10565 -0.00204 -0.00398 0.00000 -0.00398 2.10166 R5 2.82348 0.00399 0.00331 0.00000 0.00391 2.82739 R6 2.09756 -0.00043 -0.00089 0.00000 -0.00089 2.09668 R7 2.09442 -0.00153 0.00051 0.00000 0.00051 2.09493 R8 2.53384 -0.00114 -0.00146 0.00000 -0.00264 2.53120 R9 2.06729 0.00003 0.00048 0.00000 0.00048 2.06777 R10 2.82928 0.00162 -0.00047 0.00000 -0.00189 2.82739 R11 2.53107 0.00032 0.00151 0.00000 0.00238 2.53345 R12 2.05695 0.00221 0.00238 0.00000 0.00238 2.05933 R13 2.92957 0.00394 -0.00785 0.00000 -0.00645 2.92312 R14 2.08661 0.00238 0.00453 0.00000 0.00453 2.09115 R15 2.09398 0.00079 0.00282 0.00000 0.00282 2.09680 R16 2.10401 -0.00231 -0.00282 0.00000 -0.00282 2.10119 R17 2.10458 -0.00293 -0.00347 0.00000 -0.00347 2.10111 R18 2.05493 -0.00026 -0.00010 0.00000 -0.00010 2.05483 R19 2.79175 0.00172 -0.00020 0.00000 -0.00017 2.79158 R20 2.79828 -0.00190 -0.00444 0.00000 -0.00604 2.79224 R21 2.06014 0.00007 -0.00045 0.00000 -0.00045 2.05969 R22 2.55210 -0.00411 -0.00374 0.00000 -0.00528 2.54681 R23 2.04949 0.00007 0.00100 0.00000 0.00100 2.05049 R24 2.05361 -0.00141 -0.00118 0.00000 -0.00118 2.05243 A1 2.00098 0.00177 0.03418 0.00000 0.04473 2.04571 A2 1.92296 -0.00087 -0.01253 0.00000 -0.01630 1.90666 A3 1.89149 -0.00033 -0.00497 0.00000 -0.00727 1.88422 A4 1.91267 -0.00187 -0.00901 0.00000 -0.01065 1.90202 A5 1.87449 0.00202 -0.00251 0.00000 -0.00723 1.86726 A6 1.85486 -0.00079 -0.00880 0.00000 -0.00716 1.84770 A7 1.88739 -0.00111 0.01918 0.00000 0.02183 1.90922 A8 1.90107 0.00163 0.00290 0.00000 0.00155 1.90261 A9 1.92908 0.00070 -0.00470 0.00000 -0.00492 1.92416 A10 1.92787 0.00176 -0.00267 0.00000 -0.00521 1.92265 A11 1.96534 -0.00221 -0.01286 0.00000 -0.01181 1.95352 A12 1.85250 -0.00059 -0.00240 0.00000 -0.00198 1.85052 A13 2.18495 -0.00102 0.00304 0.00000 0.00525 2.19020 A14 1.98997 0.00108 0.00176 0.00000 0.00081 1.99078 A15 2.10116 -0.00020 -0.00436 0.00000 -0.00543 2.09574 A16 2.15130 0.00166 -0.00128 0.00000 -0.00579 2.14551 A17 2.01011 0.00000 0.00075 0.00000 0.00284 2.01295 A18 2.11848 -0.00176 -0.00009 0.00000 0.00243 2.12091 A19 1.98241 0.00245 0.00433 0.00000 0.01293 1.99534 A20 1.92599 -0.00138 -0.00078 0.00000 -0.00226 1.92373 A21 1.92344 -0.00163 -0.00815 0.00000 -0.01186 1.91158 A22 1.89898 0.00190 -0.00103 0.00000 -0.00543 1.89355 A23 1.88139 -0.00143 0.00765 0.00000 0.00702 1.88841 A24 1.84609 -0.00004 -0.00232 0.00000 -0.00121 1.84488 A25 2.02800 0.00271 0.03148 0.00000 0.04590 2.07389 A26 1.88063 -0.00018 -0.00630 0.00000 -0.01152 1.86911 A27 1.90888 -0.00063 -0.00885 0.00000 -0.01204 1.89683 A28 1.89403 -0.00057 -0.00418 0.00000 -0.00791 1.88612 A29 1.88253 -0.00113 -0.00650 0.00000 -0.01136 1.87117 A30 1.86325 -0.00043 -0.00956 0.00000 -0.00743 1.85582 A31 2.16577 -0.00158 -0.00283 0.00000 -0.00354 2.16223 A32 2.08019 0.00288 0.00634 0.00000 0.00783 2.08802 A33 2.01795 -0.00120 -0.00098 0.00000 -0.00141 2.01655 A34 2.14634 -0.00150 -0.00378 0.00000 -0.00105 2.14530 A35 2.13364 0.00122 0.00233 0.00000 0.00138 2.13502 A36 1.99021 0.00016 0.00117 0.00000 -0.00047 1.98974 A37 2.07592 0.00238 -0.00119 0.00000 -0.00223 2.07369 A38 2.03788 0.00018 0.00740 0.00000 0.00804 2.04592 A39 2.16747 -0.00258 -0.00609 0.00000 -0.00573 2.16174 A40 2.05529 0.00265 0.00549 0.00000 0.00621 2.06150 A41 2.07488 -0.00194 -0.00660 0.00000 -0.00699 2.06790 A42 2.15289 -0.00071 0.00103 0.00000 0.00069 2.15357 D1 -1.77845 0.00484 0.13562 0.00000 0.13088 -1.64757 D2 2.40902 0.00243 0.12539 0.00000 0.12327 2.53229 D3 0.38021 0.00179 0.12925 0.00000 0.12754 0.50775 D4 0.38865 0.00297 0.13908 0.00000 0.13718 0.52583 D5 -1.70706 0.00056 0.12884 0.00000 0.12956 -1.57750 D6 2.54731 -0.00007 0.13271 0.00000 0.13383 2.68114 D7 2.41137 0.00135 0.11948 0.00000 0.11599 2.52735 D8 0.31565 -0.00106 0.10924 0.00000 0.10837 0.42402 D9 -1.71316 -0.00169 0.11311 0.00000 0.11264 -1.60052 D10 1.24347 -0.00220 -0.30075 0.00000 -0.30025 0.94322 D11 -2.91128 -0.00123 -0.28912 0.00000 -0.28797 3.08394 D12 -0.89218 -0.00217 -0.30796 0.00000 -0.30889 -1.20107 D13 -0.92908 -0.00086 -0.30228 0.00000 -0.30342 -1.23251 D14 1.19936 0.00011 -0.29065 0.00000 -0.29115 0.90821 D15 -3.06473 -0.00083 -0.30950 0.00000 -0.31207 2.90639 D16 -2.93692 -0.00005 -0.28626 0.00000 -0.28591 3.06035 D17 -0.80848 0.00091 -0.27463 0.00000 -0.27364 -1.08212 D18 1.21062 -0.00002 -0.29347 0.00000 -0.29456 0.91606 D19 2.20093 -0.00187 0.12560 0.00000 0.12834 2.32926 D20 -0.81251 -0.00060 0.12183 0.00000 0.12292 -0.68959 D21 -2.00344 0.00045 0.13960 0.00000 0.14057 -1.86287 D22 1.26631 0.00172 0.13583 0.00000 0.13516 1.40147 D23 0.06429 -0.00054 0.12681 0.00000 0.12710 0.19139 D24 -2.94915 0.00073 0.12304 0.00000 0.12169 -2.82746 D25 0.23318 0.00254 0.00412 0.00000 0.00264 0.23582 D26 -2.68925 0.00210 -0.01121 0.00000 -0.01407 -2.70333 D27 -3.04415 0.00127 0.00854 0.00000 0.00884 -3.03532 D28 0.31659 0.00084 -0.00679 0.00000 -0.00787 0.30872 D29 -2.48688 0.00421 -0.05904 0.00000 -0.06260 -2.54948 D30 1.65858 0.00102 -0.06021 0.00000 -0.06309 1.59549 D31 -0.37389 0.00287 -0.05217 0.00000 -0.05331 -0.42721 D32 0.56841 0.00282 -0.06650 0.00000 -0.06896 0.49945 D33 -1.56931 -0.00038 -0.06768 0.00000 -0.06945 -1.63876 D34 2.68140 0.00147 -0.05963 0.00000 -0.05967 2.62172 D35 2.76890 -0.00131 -0.02108 0.00000 -0.02148 2.74742 D36 -0.18985 -0.00051 -0.01924 0.00000 -0.02047 -0.21031 D37 -0.28119 0.00007 -0.01321 0.00000 -0.01472 -0.29591 D38 3.04325 0.00088 -0.01137 0.00000 -0.01371 3.02954 D39 0.13079 -0.00082 0.26113 0.00000 0.25948 0.39026 D40 -1.99056 -0.00202 0.25023 0.00000 0.24860 -1.74196 D41 2.28023 -0.00063 0.26668 0.00000 0.26702 2.54725 D42 2.28336 0.00051 0.26236 0.00000 0.26146 2.54482 D43 0.16201 -0.00069 0.25146 0.00000 0.25059 0.41260 D44 -1.85039 0.00070 0.26791 0.00000 0.26900 -1.58138 D45 -2.00561 0.00068 0.26309 0.00000 0.26091 -1.74470 D46 2.15623 -0.00052 0.25219 0.00000 0.25004 2.40627 D47 0.14383 0.00086 0.26864 0.00000 0.26846 0.41229 D48 1.34040 0.00156 -0.04808 0.00000 -0.04698 1.29343 D49 -1.81751 0.00166 -0.05214 0.00000 -0.05227 -1.86978 D50 -1.60016 0.00126 -0.06187 0.00000 -0.06195 -1.66211 D51 1.52511 0.00136 -0.06593 0.00000 -0.06724 1.45787 D52 -1.14248 0.00098 -0.01599 0.00000 -0.01899 -1.16147 D53 2.06286 0.00136 -0.01794 0.00000 -0.02016 2.04270 D54 1.82993 0.00035 -0.01753 0.00000 -0.01974 1.81020 D55 -1.24791 0.00074 -0.01947 0.00000 -0.02091 -1.26882 D56 0.08244 0.00102 -0.01744 0.00000 -0.01900 0.06344 D57 -3.04205 0.00092 -0.01307 0.00000 -0.01335 -3.05540 D58 -3.12797 0.00073 -0.01484 0.00000 -0.01720 3.13802 D59 0.03073 0.00063 -0.01047 0.00000 -0.01155 0.01918 Item Value Threshold Converged? Maximum Force 0.011713 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.511065 0.001800 NO RMS Displacement 0.120365 0.001200 NO Predicted change in Energy=-1.214401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134323 0.656166 -0.497666 2 6 0 1.199490 1.589552 0.300445 3 6 0 -0.190241 1.484390 -0.243778 4 6 0 -0.092584 -1.272205 -0.346715 5 6 0 1.154167 -1.640931 0.393716 6 6 0 2.375038 -0.747860 0.070241 7 1 0 -1.345467 1.494940 1.563418 8 1 0 1.758266 0.564980 -1.540337 9 1 0 1.567401 2.632435 0.210691 10 6 0 -1.303080 1.341201 0.487809 11 6 0 -1.318281 -1.398921 0.181425 12 1 0 1.424765 -2.693763 0.186693 13 1 0 3.015306 -1.290140 -0.659358 14 6 0 -2.482698 -0.625360 -0.297121 15 6 0 -2.495828 0.709623 -0.112774 16 1 0 -1.501807 -1.952451 1.102240 17 1 0 -3.307611 -1.184507 -0.726366 18 1 0 -3.344346 1.339377 -0.363842 19 1 0 0.063318 -0.805555 -1.319078 20 1 0 -0.237943 1.411911 -1.334548 21 1 0 1.241056 1.342199 1.380284 22 1 0 3.127758 1.150141 -0.574857 23 1 0 2.972577 -0.656908 1.003466 24 1 0 0.966079 -1.588386 1.485973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543406 0.000000 3 C 2.480728 1.496191 0.000000 4 C 2.949664 3.205920 2.760245 0.000000 5 C 2.651776 3.232147 3.461425 1.496191 0.000000 6 C 1.533542 2.626481 3.414997 2.556941 1.546847 7 H 4.130441 2.842685 2.144905 3.588233 4.177327 8 H 1.112159 2.179555 2.514570 2.868037 2.995253 9 H 2.174583 1.109513 2.147988 4.279307 4.297199 10 C 3.640903 2.521833 1.339453 2.998603 3.865233 11 C 4.074925 3.909514 3.125181 1.340641 2.493318 12 H 3.491968 4.290743 4.500057 2.146555 1.106588 13 H 2.142518 3.537095 4.259843 3.123628 2.166993 14 C 4.795770 4.338367 3.115967 2.476593 3.838676 15 C 4.646428 3.821047 2.435808 3.123772 4.370824 16 H 4.752474 4.526108 3.917122 2.132630 2.766450 17 H 5.749350 5.391076 4.132058 3.238552 4.622810 18 H 5.522726 4.598947 3.159719 4.170685 5.449106 19 H 2.664659 3.106490 2.542521 1.089752 2.195785 20 H 2.626627 2.184256 1.094216 2.863813 3.774217 21 H 2.189809 1.108587 2.169425 3.405324 3.143235 22 H 1.112153 2.162743 3.351187 4.036139 3.552925 23 H 2.163383 2.946974 4.017983 3.405406 2.155622 24 H 3.215218 3.399889 3.710939 2.139972 1.109578 6 7 8 9 10 6 C 0.000000 7 H 4.593679 0.000000 8 H 2.167468 4.486790 0.000000 9 H 3.478275 3.407135 2.716045 0.000000 10 C 4.250540 1.087367 3.753364 3.159706 0.000000 11 C 3.751912 3.207035 4.035655 4.957807 2.757239 12 H 2.168667 5.207186 3.703142 5.328161 4.879830 13 H 1.111903 5.631496 2.407851 4.270833 5.185404 14 C 4.873147 3.041475 4.576929 5.222490 2.423835 15 C 5.087542 2.179374 4.489563 4.506846 1.477240 16 H 4.188792 3.481613 4.893746 5.588924 3.356361 17 H 5.754801 4.033925 5.420920 6.262018 3.445513 18 H 6.103797 2.781016 5.293438 5.111492 2.211804 19 H 2.697700 3.947877 2.190930 4.052435 3.120968 20 H 3.669566 3.103499 2.178186 2.671462 2.111989 21 H 2.714861 2.597493 3.066204 1.771767 2.696135 22 H 2.141296 4.969995 1.774845 2.291069 4.560493 23 H 1.111860 4.856902 3.072213 3.663712 4.747587 24 H 2.167013 3.854367 3.797776 4.450086 3.837694 11 12 13 14 15 11 C 0.000000 12 H 3.033306 0.000000 13 H 4.415736 2.283809 0.000000 14 C 1.477589 4.447543 5.549883 0.000000 15 C 2.432926 5.200362 5.888159 1.347715 0.000000 16 H 1.089944 3.154773 4.893485 2.163684 3.090465 17 H 2.197155 5.050437 6.324155 1.085070 2.150167 18 H 3.449715 6.270067 6.888169 2.146411 1.086098 19 H 2.124243 2.772403 3.063379 2.749375 3.209386 20 H 3.371361 4.683517 4.282592 3.204005 2.661575 21 H 3.937157 4.212766 3.773237 4.533357 4.073534 22 H 5.180438 4.272674 2.444332 5.891245 5.659708 23 H 4.431455 2.685445 1.779829 5.608257 5.746029 24 H 2.637431 1.766459 2.981733 4.000113 4.452150 16 17 18 19 20 16 H 0.000000 17 H 2.682250 0.000000 18 H 4.047281 2.550052 0.000000 19 H 3.102864 3.443555 4.138283 0.000000 20 H 4.342144 4.066218 3.255345 2.237890 0.000000 21 H 4.295965 5.613607 4.905905 3.645061 3.092348 22 H 5.819931 6.847446 6.478308 3.710715 3.460289 23 H 4.659216 6.535398 6.764481 3.725600 4.478142 24 H 2.523936 4.829284 5.529320 3.048953 4.290314 21 22 23 24 21 H 0.000000 22 H 2.723804 0.000000 23 H 2.671438 2.404290 0.000000 24 H 2.945354 4.052087 2.264177 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 -2.098750 -0.748314 -0.497016 2 6 0 -1.130732 -1.627648 0.322628 3 6 0 0.256606 -1.474615 -0.216316 4 6 0 0.045433 1.273264 -0.369666 5 6 0 -1.219832 1.603081 0.357597 6 6 0 -2.400743 0.654437 0.044130 7 1 0 1.400692 -1.404855 1.596642 8 1 0 -1.720705 -0.660255 -1.539237 9 1 0 -1.454590 -2.686349 0.249904 10 6 0 1.358262 -1.272273 0.518222 11 6 0 1.261718 1.460198 0.162335 12 1 0 -1.532601 2.639896 0.130160 13 1 0 -3.058652 1.156523 -0.698428 14 6 0 2.459962 0.727224 -0.296175 15 6 0 2.527310 -0.602551 -0.087613 16 1 0 1.416767 2.037253 1.073897 17 1 0 3.263497 1.312379 -0.731265 18 1 0 3.402644 -1.200914 -0.322902 19 1 0 -0.085315 0.783224 -1.334199 20 1 0 0.307642 -1.419740 -1.307963 21 1 0 -1.188823 -1.362959 1.397584 22 1 0 -3.070399 -1.284421 -0.570312 23 1 0 -2.999447 0.555456 0.975790 24 1 0 -1.036118 1.577938 1.451571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1137856 1.1496150 0.8138787 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 300.8154983706 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 Lowest energy guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003945 0.002214 -0.005896 Ang= 0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002155 -0.002689 0.005564 Ang= -0.75 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) = 0.607066388454E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001870130 0.001889606 -0.000737156 2 6 0.002052727 0.001740081 -0.000211749 3 6 -0.001899871 0.001305359 0.001283021 4 6 -0.001264840 -0.001404695 0.001114962 5 6 0.002330187 0.001236896 -0.002244992 6 6 -0.001048100 -0.002517446 0.002642491 7 1 0.000176697 0.000370944 -0.000096772 8 1 0.001448825 0.000355691 0.001021411 9 1 -0.000437027 0.000172468 0.000814637 10 6 0.000691259 -0.000791000 -0.000882671 11 6 -0.000618365 0.000891764 -0.000188724 12 1 -0.000294264 -0.001743599 -0.000163513 13 1 -0.000023669 0.000410998 0.001343651 14 6 0.001871256 0.001105299 0.001134836 15 6 -0.001997309 -0.002591677 -0.000452446 16 1 -0.000321359 -0.000163327 0.000128061 17 1 -0.000516384 0.000626711 0.000049428 18 1 0.000993328 -0.000030698 -0.000110520 19 1 -0.000360202 -0.000260337 -0.000804208 20 1 -0.000394681 0.000035885 -0.000170136 21 1 -0.000669782 0.000182332 -0.001131566 22 1 -0.001037236 -0.000096327 -0.001085105 23 1 -0.000108560 -0.000235198 -0.001710465 24 1 -0.000442762 -0.000489731 0.000457525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642491 RMS 0.001136948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003764399 RMS 0.000758610 Search for a local minimum. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00585 0.00830 0.01120 0.01344 Eigenvalues --- 0.01705 0.01869 0.02017 0.02114 0.02168 Eigenvalues --- 0.02436 0.02654 0.03017 0.03434 0.03711 Eigenvalues --- 0.04630 0.04929 0.05294 0.05678 0.05751 Eigenvalues --- 0.08518 0.09024 0.09111 0.09278 0.09553 Eigenvalues --- 0.09937 0.11289 0.12004 0.13016 0.13887 Eigenvalues --- 0.15732 0.15808 0.15907 0.15931 0.15985 Eigenvalues --- 0.16218 0.17751 0.19422 0.21858 0.22012 Eigenvalues --- 0.22045 0.22966 0.26467 0.26829 0.27784 Eigenvalues --- 0.28091 0.28244 0.29343 0.30878 0.32125 Eigenvalues --- 0.32357 0.32484 0.32786 0.33484 0.33888 Eigenvalues --- 0.34043 0.34395 0.34995 0.35076 0.35166 Eigenvalues --- 0.35549 0.37209 0.47640 0.53913 0.57217 Eigenvalues --- 0.61059 RFO step: Lambda=-4.30953730D-04 EMin= 2.18648384D-04 Quartic linear search produced a step of -0.01320. Iteration 1 RMS(Cart)= 0.03467736 RMS(Int)= 0.00070856 Iteration 2 RMS(Cart)= 0.00095579 RMS(Int)= 0.00014728 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00014728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91662 0.00175 -0.00005 0.00206 0.00200 2.91861 R2 2.89797 0.00376 0.00027 -0.00147 -0.00132 2.89665 R3 2.10168 -0.00148 -0.00006 -0.00054 -0.00060 2.10108 R4 2.10166 -0.00089 -0.00006 -0.00018 -0.00024 2.10142 R5 2.82739 0.00177 0.00004 0.00115 0.00124 2.82863 R6 2.09668 -0.00005 -0.00001 -0.00076 -0.00077 2.09590 R7 2.09493 -0.00117 0.00001 -0.00170 -0.00170 2.09323 R8 2.53120 -0.00036 -0.00001 -0.00171 -0.00162 2.52958 R9 2.06777 0.00018 0.00001 -0.00002 -0.00001 2.06776 R10 2.82739 0.00089 0.00001 -0.00095 -0.00094 2.82645 R11 2.53345 -0.00006 0.00001 0.00010 0.00002 2.53346 R12 2.05933 0.00055 0.00004 0.00026 0.00030 2.05963 R13 2.92312 0.00062 -0.00014 0.00396 0.00369 2.92681 R14 2.09115 0.00162 0.00007 0.00050 0.00057 2.09172 R15 2.09680 0.00050 0.00004 -0.00003 0.00001 2.09681 R16 2.10119 -0.00110 -0.00004 -0.00016 -0.00020 2.10099 R17 2.10111 -0.00151 -0.00005 -0.00077 -0.00083 2.10028 R18 2.05483 -0.00005 0.00000 -0.00016 -0.00017 2.05466 R19 2.79158 0.00089 0.00000 0.00070 0.00079 2.79237 R20 2.79224 -0.00071 -0.00005 -0.00179 -0.00181 2.79043 R21 2.05969 0.00025 -0.00001 0.00061 0.00060 2.06029 R22 2.54681 -0.00153 -0.00004 -0.00214 -0.00206 2.54475 R23 2.05049 0.00005 0.00002 -0.00004 -0.00003 2.05046 R24 2.05243 -0.00077 -0.00002 -0.00075 -0.00077 2.05166 A1 2.04571 -0.00003 0.00038 -0.00224 -0.00207 2.04364 A2 1.90666 0.00027 -0.00014 0.00398 0.00389 1.91055 A3 1.88422 0.00001 -0.00005 0.00010 0.00013 1.88435 A4 1.90202 -0.00053 -0.00012 -0.00033 -0.00049 1.90153 A5 1.86726 0.00083 0.00002 -0.00004 0.00016 1.86742 A6 1.84770 -0.00060 -0.00016 -0.00157 -0.00176 1.84595 A7 1.90922 -0.00025 0.00026 0.00093 0.00095 1.91017 A8 1.90261 0.00089 0.00006 0.00209 0.00217 1.90478 A9 1.92416 0.00011 -0.00007 -0.00136 -0.00131 1.92285 A10 1.92265 0.00046 -0.00001 0.00096 0.00114 1.92379 A11 1.95352 -0.00092 -0.00021 -0.00203 -0.00229 1.95123 A12 1.85052 -0.00024 -0.00004 -0.00052 -0.00059 1.84993 A13 2.19020 -0.00021 0.00002 -0.00276 -0.00283 2.18737 A14 1.99078 0.00042 0.00004 0.00129 0.00135 1.99213 A15 2.09574 -0.00027 -0.00005 0.00112 0.00112 2.09686 A16 2.14551 0.00035 0.00004 -0.00059 -0.00036 2.14514 A17 2.01295 0.00026 -0.00002 0.00138 0.00127 2.01422 A18 2.12091 -0.00065 -0.00003 -0.00089 -0.00101 2.11989 A19 1.99534 0.00128 -0.00005 0.01032 0.00956 2.00490 A20 1.92373 -0.00067 0.00001 -0.00275 -0.00253 1.92121 A21 1.91158 -0.00080 -0.00008 -0.00418 -0.00407 1.90751 A22 1.89355 0.00084 0.00004 0.00190 0.00217 1.89572 A23 1.88841 -0.00065 0.00012 -0.00486 -0.00455 1.88386 A24 1.84488 -0.00010 -0.00005 -0.00129 -0.00144 1.84345 A25 2.07389 0.00086 0.00029 0.00660 0.00602 2.07991 A26 1.86911 -0.00025 -0.00003 -0.00344 -0.00324 1.86587 A27 1.89683 -0.00022 -0.00009 -0.00247 -0.00228 1.89455 A28 1.88612 -0.00016 -0.00001 -0.00190 -0.00164 1.88448 A29 1.87117 -0.00002 -0.00003 0.00143 0.00165 1.87282 A30 1.85582 -0.00033 -0.00017 -0.00093 -0.00122 1.85459 A31 2.16223 -0.00063 -0.00003 -0.00277 -0.00286 2.15937 A32 2.08802 0.00097 0.00008 0.00428 0.00450 2.09251 A33 2.01655 -0.00031 -0.00001 -0.00104 -0.00115 2.01540 A34 2.14530 -0.00061 -0.00009 -0.00054 -0.00079 2.14451 A35 2.13502 0.00055 0.00005 0.00167 0.00179 2.13682 A36 1.98974 0.00001 0.00004 -0.00045 -0.00036 1.98938 A37 2.07369 0.00092 0.00000 0.00172 0.00160 2.07529 A38 2.04592 0.00033 0.00010 -0.00002 0.00013 2.04605 A39 2.16174 -0.00126 -0.00010 -0.00149 -0.00153 2.16021 A40 2.06150 0.00069 0.00007 0.00114 0.00116 2.06266 A41 2.06790 -0.00078 -0.00010 -0.00115 -0.00123 2.06667 A42 2.15357 0.00009 0.00002 -0.00011 -0.00008 2.15349 D1 -1.64757 0.00160 0.00213 -0.00897 -0.00657 -1.65414 D2 2.53229 0.00065 0.00194 -0.01198 -0.00987 2.52241 D3 0.50775 0.00036 0.00199 -0.01180 -0.00967 0.49807 D4 0.52583 0.00109 0.00214 -0.00773 -0.00548 0.52035 D5 -1.57750 0.00014 0.00195 -0.01074 -0.00878 -1.58628 D6 2.68114 -0.00015 0.00201 -0.01056 -0.00858 2.67256 D7 2.52735 0.00052 0.00187 -0.00747 -0.00547 2.52188 D8 0.42402 -0.00043 0.00167 -0.01048 -0.00877 0.41525 D9 -1.60052 -0.00072 0.00173 -0.01030 -0.00857 -1.60909 D10 0.94322 -0.00024 -0.00459 0.07868 0.07402 1.01724 D11 3.08394 -0.00005 -0.00442 0.07793 0.07336 -3.12589 D12 -1.20107 -0.00067 -0.00468 0.07387 0.06918 -1.13189 D13 -1.23251 -0.00013 -0.00459 0.07527 0.07073 -1.16178 D14 0.90821 0.00006 -0.00442 0.07452 0.07007 0.97828 D15 2.90639 -0.00056 -0.00468 0.07046 0.06589 2.97228 D16 3.06035 0.00041 -0.00436 0.07728 0.07293 3.13328 D17 -1.08212 0.00059 -0.00419 0.07653 0.07227 -1.00984 D18 0.91606 -0.00003 -0.00445 0.07248 0.06809 0.98415 D19 2.32926 -0.00094 0.00188 -0.04525 -0.04336 2.28590 D20 -0.68959 -0.00040 0.00184 -0.04212 -0.04022 -0.72981 D21 -1.86287 0.00028 0.00211 -0.04151 -0.03939 -1.90226 D22 1.40147 0.00082 0.00208 -0.03838 -0.03625 1.36522 D23 0.19139 -0.00029 0.00193 -0.04281 -0.04083 0.15057 D24 -2.82746 0.00025 0.00189 -0.03968 -0.03768 -2.86514 D25 0.23582 0.00100 0.00008 0.00456 0.00479 0.24061 D26 -2.70333 0.00083 -0.00013 0.00179 0.00183 -2.70150 D27 -3.03532 0.00048 0.00013 0.00124 0.00146 -3.03386 D28 0.30872 0.00031 -0.00009 -0.00153 -0.00150 0.30722 D29 -2.54948 0.00165 -0.00085 0.05384 0.05312 -2.49636 D30 1.59549 0.00014 -0.00088 0.04599 0.04525 1.64073 D31 -0.42721 0.00110 -0.00078 0.05156 0.05077 -0.37644 D32 0.49945 0.00109 -0.00098 0.05269 0.05172 0.55117 D33 -1.63876 -0.00043 -0.00101 0.04484 0.04385 -1.59491 D34 2.62172 0.00053 -0.00091 0.05041 0.04937 2.67109 D35 2.74742 -0.00072 -0.00032 0.00697 0.00643 2.75385 D36 -0.21031 -0.00033 -0.00028 0.00231 0.00192 -0.20840 D37 -0.29591 -0.00017 -0.00018 0.00807 0.00779 -0.28812 D38 3.02954 0.00021 -0.00014 0.00342 0.00327 3.03281 D39 0.39026 -0.00069 0.00400 -0.08780 -0.08392 0.30634 D40 -1.74196 -0.00083 0.00383 -0.08634 -0.08252 -1.82448 D41 2.54725 -0.00036 0.00406 -0.08506 -0.08113 2.46612 D42 2.54482 -0.00002 0.00401 -0.08272 -0.07879 2.46603 D43 0.41260 -0.00017 0.00384 -0.08126 -0.07740 0.33520 D44 -1.58138 0.00030 0.00406 -0.07997 -0.07600 -1.65738 D45 -1.74470 -0.00004 0.00403 -0.08577 -0.08171 -1.82641 D46 2.40627 -0.00019 0.00387 -0.08430 -0.08032 2.32595 D47 0.41229 0.00028 0.00409 -0.08302 -0.07892 0.33337 D48 1.29343 0.00055 -0.00075 0.02883 0.02822 1.32165 D49 -1.86978 0.00062 -0.00079 0.02283 0.02211 -1.84767 D50 -1.66211 0.00044 -0.00094 0.02655 0.02576 -1.63634 D51 1.45787 0.00052 -0.00099 0.02055 0.01965 1.47752 D52 -1.16147 0.00025 -0.00020 0.00429 0.00407 -1.15739 D53 2.04270 0.00043 -0.00024 0.00078 0.00058 2.04328 D54 1.81020 -0.00005 -0.00024 0.00880 0.00846 1.81865 D55 -1.26882 0.00013 -0.00028 0.00529 0.00497 -1.26385 D56 0.06344 0.00026 -0.00024 -0.00896 -0.00917 0.05427 D57 -3.05540 0.00020 -0.00020 -0.00263 -0.00271 -3.05811 D58 3.13802 0.00014 -0.00019 -0.00513 -0.00536 3.13266 D59 0.01918 0.00008 -0.00015 0.00120 0.00110 0.02028 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.145729 0.001800 NO RMS Displacement 0.034589 0.001200 NO Predicted change in Energy=-2.473228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129687 0.651527 -0.499254 2 6 0 1.205019 1.608701 0.284440 3 6 0 -0.188839 1.504780 -0.251204 4 6 0 -0.098688 -1.282129 -0.356389 5 6 0 1.152918 -1.662586 0.368759 6 6 0 2.366770 -0.738304 0.102214 7 1 0 -1.321858 1.475158 1.566881 8 1 0 1.748676 0.535508 -1.537312 9 1 0 1.580811 2.646621 0.176666 10 6 0 -1.291983 1.338707 0.488612 11 6 0 -1.319363 -1.403492 0.184510 12 1 0 1.437775 -2.701802 0.115601 13 1 0 3.061087 -1.272660 -0.582242 14 6 0 -2.484182 -0.625789 -0.283261 15 6 0 -2.489389 0.709074 -0.105736 16 1 0 -1.498137 -1.958609 1.105679 17 1 0 -3.316020 -1.181644 -0.703281 18 1 0 -3.336907 1.341256 -0.352287 19 1 0 0.048718 -0.810363 -1.327785 20 1 0 -0.246004 1.451209 -1.342608 21 1 0 1.247661 1.379582 1.367335 22 1 0 3.124934 1.138199 -0.595342 23 1 0 2.909218 -0.619103 1.064920 24 1 0 0.957756 -1.663914 1.461046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544464 0.000000 3 C 2.482968 1.496848 0.000000 4 C 2.953827 3.235307 2.790350 0.000000 5 C 2.657563 3.272788 3.495264 1.495695 0.000000 6 C 1.532842 2.625129 3.418694 2.566037 1.548799 7 H 4.106147 2.836828 2.142439 3.577393 4.171983 8 H 1.111842 2.183137 2.519430 2.848006 2.969789 9 H 2.176817 1.109105 2.149078 4.305803 4.334657 10 C 3.627108 2.519841 1.338594 3.001126 3.872939 11 C 4.072662 3.931386 3.150552 1.340652 2.492639 12 H 3.478736 4.320083 4.525014 2.144520 1.106889 13 H 2.139367 3.535303 4.287864 3.167851 2.167384 14 C 4.792282 4.350337 3.131924 2.475219 3.837782 15 C 4.636165 3.822331 2.438614 3.121405 4.372220 16 H 4.748655 4.550515 3.943406 2.133946 2.767448 17 H 5.749597 5.403832 4.147349 3.237538 4.620820 18 H 5.511894 4.594131 3.153933 4.167521 5.449908 19 H 2.674699 3.128605 2.564243 1.089910 2.196316 20 H 2.644739 2.185762 1.094212 2.909547 3.818570 21 H 2.189106 1.107689 2.167689 3.445082 3.203266 22 H 1.112025 2.163669 3.351701 4.038171 3.558473 23 H 2.160743 2.911452 3.980077 3.392230 2.158260 24 H 3.252302 3.486481 3.779829 2.136564 1.109586 6 7 8 9 10 6 C 0.000000 7 H 4.544297 0.000000 8 H 2.166260 4.466221 0.000000 9 H 3.475772 3.424983 2.724463 0.000000 10 C 4.224896 1.087279 3.741002 3.171891 0.000000 11 C 3.746575 3.193366 4.017120 4.981414 2.759145 12 H 2.172219 5.212368 3.648144 5.350684 4.890442 13 H 1.111797 5.601735 2.429826 4.257690 5.187984 14 C 4.867544 3.031172 4.564903 5.238737 2.424122 15 C 5.071531 2.178913 4.476687 4.516676 1.477656 16 H 4.175355 3.469083 4.873173 5.617039 3.360887 17 H 5.756689 4.023544 5.412519 6.277648 3.445214 18 H 6.087945 2.785958 5.283623 5.115439 2.211071 19 H 2.724602 3.934613 2.178331 4.069572 3.116934 20 H 3.702441 3.102122 2.203445 2.659785 2.111893 21 H 2.708944 2.579027 3.066015 1.770330 2.687678 22 H 2.140715 4.956078 1.773310 2.292520 4.552396 23 H 1.111423 4.747620 3.074344 3.635741 4.670678 24 H 2.165293 3.880930 3.801731 4.540765 3.875911 11 12 13 14 15 11 C 0.000000 12 H 3.048305 0.000000 13 H 4.448973 2.272569 0.000000 14 C 1.476630 4.455409 5.590871 0.000000 15 C 2.432312 5.206312 5.912877 1.346626 0.000000 16 H 1.090260 3.186247 4.909799 2.162833 3.092998 17 H 2.196367 5.057669 6.378905 1.085055 2.148300 18 H 3.448518 6.273980 6.915184 2.145034 1.085693 19 H 2.123790 2.755065 3.137502 2.746030 3.200638 20 H 3.410792 4.712641 4.351376 3.231961 2.667094 21 H 3.966634 4.273252 3.758158 4.546716 4.072476 22 H 5.178816 4.254122 2.411740 5.888228 5.651945 23 H 4.389907 2.721027 1.778579 5.559352 5.681500 24 H 2.623478 1.765744 2.958395 3.995904 4.468634 16 17 18 19 20 16 H 0.000000 17 H 2.679684 0.000000 18 H 4.049179 2.547284 0.000000 19 H 3.103704 3.442284 4.128380 0.000000 20 H 4.380502 4.094588 3.247538 2.280743 0.000000 21 H 4.330288 5.628011 4.896614 3.673825 3.095150 22 H 5.818631 6.846839 6.469598 3.714359 3.466930 23 H 4.606594 6.495888 6.698176 3.734177 4.476361 24 H 2.498908 4.814775 5.546473 3.054911 4.360448 21 22 23 24 21 H 0.000000 22 H 2.726631 0.000000 23 H 2.616671 2.427161 0.000000 24 H 3.058709 4.096001 2.248721 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 -2.097039 -0.736573 -0.496364 2 6 0 -1.141116 -1.642248 0.310687 3 6 0 0.250715 -1.496186 -0.220376 4 6 0 0.055786 1.282662 -0.381798 5 6 0 -1.213252 1.629689 0.329692 6 6 0 -2.389802 0.654928 0.076017 7 1 0 1.371868 -1.387543 1.602055 8 1 0 -1.715033 -0.626807 -1.534736 9 1 0 -1.476785 -2.695608 0.221964 10 6 0 1.342735 -1.273746 0.521140 11 6 0 1.268028 1.460944 0.162291 12 1 0 -1.535829 2.652126 0.054427 13 1 0 -3.100090 1.148880 -0.622263 14 6 0 2.463965 0.718850 -0.284326 15 6 0 2.518692 -0.611070 -0.080069 16 1 0 1.420649 2.040611 1.072983 17 1 0 3.276461 1.297410 -0.711483 18 1 0 3.390849 -1.215420 -0.309920 19 1 0 -0.068369 0.786462 -1.344230 20 1 0 0.311766 -1.462153 -1.312353 21 1 0 -1.198300 -1.393469 1.388561 22 1 0 -3.072626 -1.262452 -0.587358 23 1 0 -2.932596 0.534365 1.038358 24 1 0 -1.024242 1.660093 1.422638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908186 1.1540415 0.8118585 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 300.5902911950 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000733 0.000223 0.001983 Ang= 0.24 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) = 0.603253784830E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888323 0.002051074 -0.001057388 2 6 0.001670764 0.001152879 -0.000610952 3 6 -0.000820477 0.000716485 0.000216153 4 6 -0.000896067 -0.000207088 0.000895113 5 6 0.002584766 0.001381733 -0.001488295 6 6 -0.001507858 -0.002851228 0.002404440 7 1 0.000046833 0.000219363 0.000176863 8 1 0.001129754 0.000552794 0.001000525 9 1 -0.000359891 0.000168571 0.000586948 10 6 0.000100657 -0.000885087 -0.000809038 11 6 -0.000212114 0.000586810 0.000090656 12 1 -0.000081774 -0.001415763 -0.000421837 13 1 -0.000118291 0.000114316 0.001309383 14 6 0.001506341 0.000554772 0.000445184 15 6 -0.001921697 -0.001440935 0.000439846 16 1 -0.000139650 -0.000104414 0.000023593 17 1 -0.000563204 0.000473167 -0.000056276 18 1 0.000811810 0.000177699 -0.000300468 19 1 -0.000175478 -0.000144060 -0.000631762 20 1 -0.000195899 -0.000072465 -0.000014233 21 1 -0.000493096 0.000118233 -0.000592324 22 1 -0.001015828 0.000007605 -0.000905103 23 1 -0.000076645 -0.000416071 -0.001422166 24 1 -0.000161280 -0.000738389 0.000721140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851228 RMS 0.000955695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003792910 RMS 0.000582467 Search for a local minimum. Step number 8 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 7 8 DE= -3.81D-04 DEPred=-2.47D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 7.7561D-01 1.0834D+00 Trust test= 1.54D+00 RLast= 3.61D-01 DXMaxT set to 7.76D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00475 0.00789 0.01069 0.01275 Eigenvalues --- 0.01702 0.01870 0.01990 0.02122 0.02258 Eigenvalues --- 0.02449 0.02723 0.03040 0.03436 0.03801 Eigenvalues --- 0.04610 0.04744 0.05063 0.05448 0.05757 Eigenvalues --- 0.08358 0.08911 0.09015 0.09220 0.09774 Eigenvalues --- 0.09998 0.11444 0.12197 0.13087 0.13679 Eigenvalues --- 0.15718 0.15753 0.15907 0.15925 0.15999 Eigenvalues --- 0.16128 0.17824 0.19522 0.21964 0.22033 Eigenvalues --- 0.22328 0.22737 0.25607 0.27732 0.27878 Eigenvalues --- 0.28092 0.28492 0.29526 0.31401 0.32051 Eigenvalues --- 0.32312 0.32681 0.33153 0.33527 0.34004 Eigenvalues --- 0.34097 0.34414 0.34902 0.35074 0.35377 Eigenvalues --- 0.35819 0.36973 0.42054 0.54102 0.57422 Eigenvalues --- 0.60470 Eigenvalue 1 is 9.06D-05 Eigenvector: D39 D45 D41 D47 D42 1 -0.22613 -0.22504 -0.22475 -0.22366 -0.22175 D44 D40 D46 D10 D43 1 -0.22038 -0.22036 -0.21926 0.21692 -0.21598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.55871328D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.32243 -3.32243 Iteration 1 RMS(Cart)= 0.12847241 RMS(Int)= 0.45809848 Iteration 2 RMS(Cart)= 0.10698900 RMS(Int)= 0.36610209 Iteration 3 RMS(Cart)= 0.11296994 RMS(Int)= 0.27916252 Iteration 4 RMS(Cart)= 0.09854783 RMS(Int)= 0.19998476 Iteration 5 RMS(Cart)= 0.08799972 RMS(Int)= 0.12891844 Iteration 6 RMS(Cart)= 0.07976977 RMS(Int)= 0.07208099 Iteration 7 RMS(Cart)= 0.04947634 RMS(Int)= 0.05298547 Iteration 8 RMS(Cart)= 0.01132183 RMS(Int)= 0.05243585 Iteration 9 RMS(Cart)= 0.00394907 RMS(Int)= 0.05240830 Iteration 10 RMS(Cart)= 0.00227637 RMS(Int)= 0.05241056 Iteration 11 RMS(Cart)= 0.00139561 RMS(Int)= 0.05241794 Iteration 12 RMS(Cart)= 0.00086786 RMS(Int)= 0.05242476 Iteration 13 RMS(Cart)= 0.00054204 RMS(Int)= 0.05242986 Iteration 14 RMS(Cart)= 0.00029082 RMS(Int)= 0.05243311 Iteration 15 RMS(Cart)= 0.00008584 RMS(Int)= 0.05243451 Iteration 16 RMS(Cart)= 0.00003059 RMS(Int)= 0.05243501 Iteration 17 RMS(Cart)= 0.00001118 RMS(Int)= 0.05243520 Iteration 18 RMS(Cart)= 0.00000408 RMS(Int)= 0.05243527 Iteration 19 RMS(Cart)= 0.00000150 RMS(Int)= 0.05243530 Iteration 20 RMS(Cart)= 0.00000055 RMS(Int)= 0.05243531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91861 0.00070 0.00664 0.01123 0.00030 2.91891 R2 2.89665 0.00379 -0.00439 -0.02954 -0.09858 2.79807 R3 2.10108 -0.00138 -0.00199 -0.00115 -0.00313 2.09794 R4 2.10142 -0.00083 -0.00081 0.00146 0.00065 2.10207 R5 2.82863 0.00113 0.00412 -0.00047 0.01589 2.84452 R6 2.09590 -0.00002 -0.00257 -0.00532 -0.00789 2.08801 R7 2.09323 -0.00062 -0.00564 -0.00904 -0.01467 2.07856 R8 2.52958 0.00031 -0.00539 -0.00464 0.05374 2.58332 R9 2.06776 0.00003 -0.00003 -0.00287 -0.00289 2.06487 R10 2.82645 0.00093 -0.00311 -0.00530 -0.00890 2.81755 R11 2.53346 0.00008 0.00006 -0.00227 -0.05293 2.48054 R12 2.05963 0.00048 0.00099 -0.00060 0.00039 2.06002 R13 2.92681 -0.00073 0.01226 0.02385 -0.00370 2.92310 R14 2.09172 0.00140 0.00189 -0.00269 -0.00079 2.09093 R15 2.09681 0.00074 0.00005 -0.00023 -0.00018 2.09663 R16 2.10099 -0.00093 -0.00066 0.00191 0.00125 2.10224 R17 2.10028 -0.00131 -0.00275 -0.00309 -0.00584 2.09445 R18 2.05466 0.00020 -0.00055 0.00177 0.00122 2.05588 R19 2.79237 0.00022 0.00262 0.00291 0.03853 2.83090 R20 2.79043 -0.00008 -0.00603 0.00131 0.01404 2.80446 R21 2.06029 0.00010 0.00199 0.00381 0.00580 2.06609 R22 2.54475 -0.00096 -0.00684 -0.00292 0.04060 2.58536 R23 2.05046 0.00021 -0.00009 0.00024 0.00014 2.05060 R24 2.05166 -0.00046 -0.00254 -0.00208 -0.00463 2.04704 A1 2.04364 0.00022 -0.00687 -0.07167 -0.14112 1.90252 A2 1.91055 -0.00008 0.01293 0.04373 0.06356 1.97411 A3 1.88435 -0.00010 0.00043 0.00312 0.03414 1.91850 A4 1.90153 -0.00023 -0.00161 0.01798 -0.00661 1.89492 A5 1.86742 0.00061 0.00052 0.01190 0.07680 1.94422 A6 1.84595 -0.00047 -0.00584 -0.00002 -0.01663 1.82932 A7 1.91017 -0.00037 0.00317 -0.02354 -0.12623 1.78394 A8 1.90478 0.00071 0.00719 0.00732 0.02426 1.92904 A9 1.92285 0.00017 -0.00435 0.00143 0.04810 1.97095 A10 1.92379 0.00027 0.00378 0.00985 0.09610 2.01989 A11 1.95123 -0.00054 -0.00761 0.00684 -0.01910 1.93213 A12 1.84993 -0.00021 -0.00196 -0.00075 -0.01713 1.83280 A13 2.18737 -0.00028 -0.00940 -0.03456 -0.11895 2.06842 A14 1.99213 0.00032 0.00450 0.00867 0.04251 2.03464 A15 2.09686 -0.00007 0.00374 0.02358 0.07060 2.16746 A16 2.14514 0.00032 -0.00121 0.01209 0.13356 2.27870 A17 2.01422 0.00009 0.00421 0.00012 -0.05751 1.95671 A18 2.11989 -0.00042 -0.00337 -0.00975 -0.07606 2.04383 A19 2.00490 0.00027 0.03175 0.03384 -0.18083 1.82408 A20 1.92121 -0.00024 -0.00839 -0.02003 0.00230 1.92351 A21 1.90751 -0.00030 -0.01353 0.00682 0.11471 2.02222 A22 1.89572 0.00059 0.00720 0.01343 0.11287 2.00859 A23 1.88386 -0.00016 -0.01512 -0.03231 0.00411 1.88797 A24 1.84345 -0.00021 -0.00477 -0.00506 -0.03924 1.80421 A25 2.07991 0.00067 0.01999 -0.02127 -0.20012 1.87979 A26 1.86587 -0.00010 -0.01076 -0.00344 0.09107 1.95693 A27 1.89455 0.00008 -0.00758 0.00860 0.01738 1.91193 A28 1.88448 -0.00026 -0.00544 -0.01109 0.05372 1.93821 A29 1.87282 -0.00017 0.00548 0.02546 0.07981 1.95263 A30 1.85459 -0.00033 -0.00407 0.00378 -0.02934 1.82526 A31 2.15937 -0.00038 -0.00949 -0.01679 -0.05517 2.10420 A32 2.09251 0.00068 0.01495 0.02636 0.11474 2.20726 A33 2.01540 -0.00026 -0.00382 -0.01065 -0.05796 1.95744 A34 2.14451 -0.00015 -0.00261 -0.00375 -0.08125 2.06326 A35 2.13682 0.00016 0.00596 0.00919 0.04936 2.18618 A36 1.98938 -0.00001 -0.00120 0.00236 0.03658 2.02596 A37 2.07529 0.00072 0.00532 0.01631 0.02313 2.09842 A38 2.04605 0.00034 0.00044 -0.01139 -0.01315 2.03290 A39 2.16021 -0.00106 -0.00509 -0.00359 -0.00895 2.15126 A40 2.06266 0.00012 0.00387 -0.00376 0.01826 2.08092 A41 2.06667 -0.00052 -0.00407 0.00037 -0.01087 2.05580 A42 2.15349 0.00040 -0.00026 0.00347 -0.00837 2.14512 D1 -1.65414 0.00101 -0.02183 -0.23209 -0.13848 -1.79262 D2 2.52241 0.00046 -0.03281 -0.23423 -0.19141 2.33100 D3 0.49807 0.00020 -0.03214 -0.23836 -0.21435 0.28372 D4 0.52035 0.00079 -0.01821 -0.22570 -0.20325 0.31710 D5 -1.58628 0.00024 -0.02918 -0.22785 -0.25619 -1.84247 D6 2.67256 -0.00002 -0.02852 -0.23198 -0.27912 2.39343 D7 2.52188 0.00014 -0.01817 -0.20134 -0.16690 2.35499 D8 0.41525 -0.00041 -0.02914 -0.20348 -0.21983 0.19542 D9 -1.60909 -0.00067 -0.02848 -0.20761 -0.24277 -1.85186 D10 1.01724 -0.00019 0.24593 1.08357 1.25399 2.27123 D11 -3.12589 -0.00015 0.24375 1.05035 1.25137 -1.87452 D12 -1.13189 -0.00054 0.22985 1.05716 1.27563 0.14374 D13 -1.16178 -0.00005 0.23499 1.06391 1.27550 0.11372 D14 0.97828 -0.00001 0.23281 1.03070 1.27288 2.25116 D15 2.97228 -0.00040 0.21891 1.03751 1.29714 -2.01377 D16 3.13328 0.00029 0.24231 1.04910 1.25796 -1.89194 D17 -1.00984 0.00034 0.24013 1.01589 1.25534 0.24549 D18 0.98415 -0.00005 0.22623 1.02270 1.27959 2.26375 D19 2.28590 -0.00057 -0.14406 -0.51634 -0.64397 1.64193 D20 -0.72981 -0.00030 -0.13361 -0.49719 -0.60669 -1.33649 D21 -1.90226 0.00025 -0.13087 -0.51602 -0.64167 -2.54393 D22 1.36522 0.00052 -0.12043 -0.49687 -0.60438 0.76084 D23 0.15057 -0.00018 -0.13564 -0.50634 -0.61217 -0.46160 D24 -2.86514 0.00010 -0.12519 -0.48719 -0.57488 2.84316 D25 0.24061 0.00048 0.01591 0.00187 0.06162 0.30223 D26 -2.70150 0.00026 0.00608 0.00959 0.05768 -2.64381 D27 -3.03386 0.00021 0.00485 -0.01966 0.01795 -3.01591 D28 0.30722 0.00000 -0.00497 -0.01195 0.01401 0.32123 D29 -2.49636 0.00086 0.17648 0.49719 0.70559 -1.79077 D30 1.64073 0.00006 0.15033 0.47029 0.68418 2.32491 D31 -0.37644 0.00061 0.16866 0.48376 0.66113 0.28469 D32 0.55117 0.00070 0.17185 0.52590 0.69974 1.25091 D33 -1.59491 -0.00010 0.14569 0.49901 0.67833 -0.91659 D34 2.67109 0.00045 0.16403 0.51248 0.65528 -2.95681 D35 2.75385 -0.00004 0.02137 0.13622 0.11576 2.86961 D36 -0.20840 0.00001 0.00637 0.08032 0.07584 -0.13256 D37 -0.28812 0.00010 0.02589 0.10519 0.12013 -0.16799 D38 3.03281 0.00015 0.01088 0.04929 0.08021 3.11303 D39 0.30634 -0.00061 -0.27883 -1.16102 -1.32221 -1.01587 D40 -1.82448 -0.00073 -0.27418 -1.13118 -1.34032 3.11838 D41 2.46612 -0.00015 -0.26954 -1.14277 -1.37994 1.08618 D42 2.46603 -0.00026 -0.26179 -1.15263 -1.36993 1.09610 D43 0.33520 -0.00039 -0.25714 -1.12280 -1.38804 -1.05283 D44 -1.65738 0.00020 -0.25250 -1.13439 -1.42765 -3.08503 D45 -1.82641 -0.00029 -0.27149 -1.16836 -1.35374 3.10304 D46 2.32595 -0.00042 -0.26684 -1.13853 -1.37185 0.95410 D47 0.33337 0.00017 -0.26220 -1.15012 -1.41146 -1.07810 D48 1.32165 0.00017 0.09377 0.24465 0.38321 1.70486 D49 -1.84767 0.00057 0.07346 0.24770 0.35708 -1.49059 D50 -1.63634 -0.00001 0.08560 0.25287 0.38125 -1.25509 D51 1.47752 0.00039 0.06529 0.25592 0.35512 1.83264 D52 -1.15739 0.00016 0.01354 0.08811 0.12638 -1.03101 D53 2.04328 0.00025 0.00194 0.06430 0.10338 2.14666 D54 1.81865 0.00013 0.02811 0.14043 0.16524 1.98390 D55 -1.26385 0.00022 0.01651 0.11661 0.14224 -1.12161 D56 0.05427 0.00036 -0.03045 -0.01439 -0.01452 0.03976 D57 -3.05811 -0.00004 -0.00901 -0.01755 0.01303 -3.04508 D58 3.13266 0.00032 -0.01781 0.01087 0.01006 -3.14046 D59 0.02028 -0.00008 0.00364 0.00771 0.03761 0.05788 Item Value Threshold Converged? Maximum Force 0.003793 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 2.748184 0.001800 NO RMS Displacement 0.562628 0.001200 NO Predicted change in Energy=-1.508969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906768 0.468282 -0.511447 2 6 0 1.374187 1.788957 0.086912 3 6 0 -0.050384 1.807016 -0.398954 4 6 0 -0.123087 -1.374257 -0.330668 5 6 0 1.253958 -1.827915 0.017152 6 6 0 1.956171 -0.558575 0.554164 7 1 0 -0.837295 1.160745 1.479305 8 1 0 1.281365 0.083798 -1.344244 9 1 0 2.001256 2.640281 -0.233870 10 6 0 -1.024607 1.303421 0.417169 11 6 0 -1.260053 -1.532017 0.306083 12 1 0 1.736412 -2.294223 -0.862661 13 1 0 2.998424 -0.782690 0.872035 14 6 0 -2.410011 -0.681695 -0.090118 15 6 0 -2.316257 0.681253 -0.017217 16 1 0 -1.405547 -2.154278 1.193209 17 1 0 -3.312207 -1.200561 -0.397252 18 1 0 -3.153982 1.339989 -0.211391 19 1 0 -0.134865 -0.742545 -1.219014 20 1 0 -0.206542 2.079778 -1.445456 21 1 0 1.410394 1.806698 1.186098 22 1 0 2.910118 0.633855 -0.962270 23 1 0 1.463574 -0.169174 1.467465 24 1 0 1.321868 -2.616213 0.794929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544623 0.000000 3 C 2.373881 1.505256 0.000000 4 C 2.747352 3.524503 3.182836 0.000000 5 C 2.445015 3.619543 3.884222 1.490986 0.000000 6 C 1.480676 2.463318 3.245107 2.402411 1.546839 7 H 3.460127 2.687761 2.136528 3.195673 3.929799 8 H 1.110184 2.228091 2.374154 2.264011 2.347083 9 H 2.191702 1.104929 2.220543 4.542985 4.537207 10 C 3.186338 2.469621 1.367032 2.922662 3.893217 11 C 3.833837 4.244541 3.620707 1.312643 2.547801 12 H 2.789947 4.207762 4.497536 2.141750 1.106470 13 H 2.161172 3.141327 4.197288 3.397099 2.206011 14 C 4.487154 4.522788 3.443385 2.401568 3.840572 15 C 4.257178 3.854508 2.558759 3.022146 4.363891 16 H 4.555777 4.949739 4.479207 2.139004 2.926190 17 H 5.480491 5.579778 4.436779 3.194541 4.627653 18 H 5.144035 4.560139 3.144139 4.070341 5.433027 19 H 2.476897 3.223536 2.679533 1.090117 2.152897 20 H 2.816980 2.220683 1.092680 3.630436 4.420673 21 H 2.217973 1.099925 2.155518 3.843256 3.821168 22 H 1.112370 2.189551 3.233915 3.692122 3.124491 23 H 2.125762 2.397539 3.111417 2.683841 2.213317 24 H 3.400417 4.462012 4.782613 2.212989 1.109488 6 7 8 9 10 6 C 0.000000 7 H 3.408137 0.000000 8 H 2.114701 3.690659 0.000000 9 H 3.294800 3.630615 2.878676 0.000000 10 C 3.517220 1.087922 3.147629 3.371483 0.000000 11 C 3.369456 2.967515 3.434130 5.323134 2.847364 12 H 2.251258 4.903629 2.468598 4.981451 4.712137 13 H 1.112457 4.342632 2.934448 3.732841 4.554508 14 C 4.415179 2.886366 3.973043 5.524081 2.473331 15 C 4.485231 2.157967 3.880830 4.746120 1.498047 16 H 3.775685 3.375520 4.320550 6.052326 3.564132 17 H 5.391952 3.901592 4.862847 6.558327 3.488025 18 H 5.504932 2.873608 4.746965 5.316742 2.220509 19 H 2.747806 3.375921 1.644456 4.120320 2.766715 20 H 3.954328 3.129968 2.491595 2.580015 2.177460 21 H 2.508332 2.356975 3.063929 1.749367 2.602647 22 H 2.152086 4.503555 1.761052 2.319988 4.222942 23 H 1.108334 2.657597 2.828940 3.328165 3.076151 24 H 2.166607 4.404062 3.444962 5.399141 4.583904 11 12 13 14 15 11 C 0.000000 12 H 3.305408 0.000000 13 H 4.360782 2.624229 0.000000 14 C 1.484057 4.515517 5.494280 0.000000 15 C 2.473591 5.098270 5.583882 1.368112 0.000000 16 H 1.093330 3.757405 4.623783 2.196446 3.214772 17 H 2.194511 5.186642 6.450564 1.085132 2.162768 18 H 3.478960 6.127610 6.597854 2.157639 1.083245 19 H 2.053103 2.456903 3.767174 2.540550 2.868795 20 H 4.150040 4.821473 4.882243 3.783906 2.906310 21 H 4.364944 4.595787 3.053753 4.734587 4.074619 22 H 4.867243 3.156128 2.319282 5.549333 5.311344 23 H 3.259493 3.165401 1.756902 4.206352 4.149052 24 H 2.842669 1.738715 2.485678 4.295647 4.976828 16 17 18 19 20 16 H 0.000000 17 H 2.659793 0.000000 18 H 4.152087 2.552248 0.000000 19 H 3.070251 3.313695 3.803592 0.000000 20 H 5.131023 4.637295 3.279878 2.832299 0.000000 21 H 4.859928 5.818381 4.796281 3.830278 3.100666 22 H 5.571781 6.511656 6.151078 3.351465 3.469544 23 H 3.499672 5.229628 5.139839 3.178196 4.041309 24 H 2.794781 4.989992 6.057841 3.112663 5.422886 21 22 23 24 21 H 0.000000 22 H 2.870578 0.000000 23 H 1.996514 2.939551 0.000000 24 H 4.441058 4.021595 2.541729 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 -1.918089 -0.328471 -0.485793 2 6 0 -1.495774 -1.656367 0.180693 3 6 0 -0.082060 -1.822778 -0.308709 4 6 0 0.263691 1.339547 -0.411677 5 6 0 -1.066467 1.927887 -0.083694 6 6 0 -1.870464 0.754062 0.523293 7 1 0 0.772853 -1.147611 1.529232 8 1 0 -1.268926 -0.044090 -1.340323 9 1 0 -2.196154 -2.466426 -0.091599 10 6 0 0.938462 -1.362184 0.475615 11 6 0 1.415218 1.432532 0.211517 12 1 0 -1.514417 2.386511 -0.985515 13 1 0 -2.887002 1.083632 0.832477 14 6 0 2.484724 0.466532 -0.142638 15 6 0 2.275066 -0.877476 0.003714 16 1 0 1.620851 2.086277 1.063398 17 1 0 3.425517 0.888754 -0.480499 18 1 0 3.051594 -1.615254 -0.157858 19 1 0 0.213925 0.662800 -1.264843 20 1 0 0.041486 -2.163256 -1.339612 21 1 0 -1.524287 -1.612421 1.279370 22 1 0 -2.935630 -0.430835 -0.923398 23 1 0 -1.405538 0.372859 1.454385 24 1 0 -1.060112 2.759365 0.650858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8528105 1.3196876 0.8454842 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 303.0071946838 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997823 0.004763 0.004777 0.065599 Ang= 7.56 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) = 0.736995588978E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0021 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 0.024265593 0.030495692 -0.014254970 2 6 -0.008201737 0.008785632 -0.015207881 3 6 -0.028952973 -0.006979138 0.020396611 4 6 0.017496758 -0.010186508 -0.015302682 5 6 -0.000298521 -0.011215545 0.017421542 6 6 0.012532795 -0.031387819 0.015879153 7 1 0.001051290 -0.000700026 0.001569590 8 1 0.000745141 0.010204442 -0.008548529 9 1 -0.004841165 0.000811721 -0.002031170 10 6 0.006190090 0.002447818 -0.026178152 11 6 -0.030401720 0.000143892 0.020246568 12 1 0.003774906 0.004632207 0.000464846 13 1 -0.002723891 -0.001622613 -0.001188730 14 6 0.002870788 0.026791734 0.007372036 15 6 0.012753510 -0.019291090 0.002334039 16 1 -0.000549219 0.000713003 -0.003515077 17 1 -0.000326701 0.001771832 0.000602872 18 1 0.001216181 0.000016683 -0.002231177 19 1 0.001886920 0.003507597 -0.009387398 20 1 -0.001066092 -0.002493886 0.005339156 21 1 0.003135393 -0.000255894 0.003398640 22 1 -0.002015339 0.000863802 0.000056396 23 1 -0.002600466 -0.007212777 0.003695014 24 1 -0.005941540 0.000159239 -0.000930695 ------------------------------------------------------------------- Cartesian Forces: Max 0.031387819 RMS 0.011671711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053234164 RMS 0.008104739 Search for a local minimum. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.34D-02 DEPred=-1.51D-02 R=-8.86D-01 Trust test=-8.86D-01 RLast= 6.16D+00 DXMaxT set to 3.88D-01 ITU= -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50855. Iteration 1 RMS(Cart)= 0.13451356 RMS(Int)= 0.18265999 Iteration 2 RMS(Cart)= 0.10372152 RMS(Int)= 0.10021816 Iteration 3 RMS(Cart)= 0.08329350 RMS(Int)= 0.02778942 Iteration 4 RMS(Cart)= 0.02531494 RMS(Int)= 0.01208296 Iteration 5 RMS(Cart)= 0.00088552 RMS(Int)= 0.01206171 Iteration 6 RMS(Cart)= 0.00001447 RMS(Int)= 0.01206171 Iteration 7 RMS(Cart)= 0.00000046 RMS(Int)= 0.01206171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91891 0.01019 -0.00015 0.00000 0.00080 2.91971 R2 2.79807 0.05323 0.05013 0.00000 0.06224 2.86031 R3 2.09794 0.00246 0.00159 0.00000 0.00159 2.09954 R4 2.10207 -0.00171 -0.00033 0.00000 -0.00033 2.10174 R5 2.84452 0.00632 -0.00808 0.00000 -0.01146 2.83306 R6 2.08801 -0.00153 0.00401 0.00000 0.00401 2.09203 R7 2.07856 0.00350 0.00746 0.00000 0.00746 2.08602 R8 2.58332 -0.02710 -0.02733 0.00000 -0.03916 2.54416 R9 2.06487 -0.00558 0.00147 0.00000 0.00147 2.06634 R10 2.81755 0.00888 0.00453 0.00000 0.00331 2.82086 R11 2.48054 0.03160 0.02692 0.00000 0.03675 2.51728 R12 2.06002 0.00966 -0.00020 0.00000 -0.00020 2.05982 R13 2.92310 0.00785 0.00188 0.00000 0.01262 2.93573 R14 2.09093 -0.00068 0.00040 0.00000 0.00040 2.09133 R15 2.09663 -0.00113 0.00009 0.00000 0.00009 2.09672 R16 2.10224 -0.00256 -0.00063 0.00000 -0.00063 2.10161 R17 2.09445 0.00167 0.00297 0.00000 0.00297 2.09742 R18 2.05588 0.00181 -0.00062 0.00000 -0.00062 2.05526 R19 2.83090 -0.01547 -0.01960 0.00000 -0.02581 2.80509 R20 2.80446 -0.00019 -0.00714 0.00000 -0.01044 2.79403 R21 2.06609 -0.00318 -0.00295 0.00000 -0.00295 2.06314 R22 2.58536 -0.02428 -0.02065 0.00000 -0.03001 2.55535 R23 2.05060 -0.00075 -0.00007 0.00000 -0.00007 2.05053 R24 2.04704 -0.00053 0.00235 0.00000 0.00235 2.04939 A1 1.90252 0.00693 0.07177 0.00000 0.09233 1.99485 A2 1.97411 -0.01160 -0.03232 0.00000 -0.03805 1.93606 A3 1.91850 0.00103 -0.01736 0.00000 -0.02370 1.89480 A4 1.89492 0.00081 0.00336 0.00000 0.00649 1.90141 A5 1.94422 0.00311 -0.03906 0.00000 -0.05577 1.88845 A6 1.82932 -0.00061 0.00846 0.00000 0.01209 1.84141 A7 1.78394 0.00587 0.06420 0.00000 0.07600 1.85994 A8 1.92904 -0.00211 -0.01234 0.00000 -0.01253 1.91651 A9 1.97095 -0.00059 -0.02446 0.00000 -0.03096 1.94000 A10 2.01989 0.00116 -0.04887 0.00000 -0.06365 1.95623 A11 1.93213 -0.00584 0.00971 0.00000 0.01700 1.94913 A12 1.83280 0.00133 0.00871 0.00000 0.01063 1.84343 A13 2.06842 0.00137 0.06049 0.00000 0.07695 2.14537 A14 2.03464 0.00103 -0.02162 0.00000 -0.02836 2.00628 A15 2.16746 -0.00214 -0.03590 0.00000 -0.04498 2.12248 A16 2.27870 0.00515 -0.06792 0.00000 -0.09378 2.18492 A17 1.95671 -0.00508 0.02925 0.00000 0.04227 1.99898 A18 2.04383 -0.00038 0.03868 0.00000 0.05195 2.09578 A19 1.82408 -0.00733 0.09196 0.00000 0.14728 1.97136 A20 1.92351 0.00174 -0.00117 0.00000 -0.01385 1.90965 A21 2.02222 0.00199 -0.05834 0.00000 -0.08057 1.94165 A22 2.00859 -0.00011 -0.05740 0.00000 -0.07733 1.93126 A23 1.88797 0.00341 -0.00209 0.00000 -0.01546 1.87251 A24 1.80421 0.00066 0.01995 0.00000 0.02807 1.83228 A25 1.87979 0.01214 0.10177 0.00000 0.16772 2.04750 A26 1.95693 0.00021 -0.04631 0.00000 -0.07269 1.88424 A27 1.91193 -0.00209 -0.00884 0.00000 -0.02352 1.88841 A28 1.93821 -0.00092 -0.02732 0.00000 -0.04793 1.89027 A29 1.95263 -0.01243 -0.04059 0.00000 -0.05973 1.89290 A30 1.82526 0.00225 0.01492 0.00000 0.02586 1.85111 A31 2.10420 -0.00133 0.02806 0.00000 0.03471 2.13891 A32 2.20726 0.00363 -0.05835 0.00000 -0.07527 2.13199 A33 1.95744 -0.00170 0.02948 0.00000 0.03956 1.99700 A34 2.06326 0.00054 0.04132 0.00000 0.05778 2.12104 A35 2.18618 0.00018 -0.02510 0.00000 -0.03289 2.15328 A36 2.02596 -0.00097 -0.01860 0.00000 -0.02642 1.99954 A37 2.09842 0.00671 -0.01176 0.00000 -0.01096 2.08747 A38 2.03290 -0.00180 0.00669 0.00000 0.00655 2.03946 A39 2.15126 -0.00495 0.00455 0.00000 0.00405 2.15531 A40 2.08092 0.00885 -0.00929 0.00000 -0.01189 2.06903 A41 2.05580 -0.00444 0.00553 0.00000 0.00663 2.06243 A42 2.14512 -0.00445 0.00426 0.00000 0.00594 2.15107 D1 -1.79262 0.01151 0.07042 0.00000 0.04566 -1.74696 D2 2.33100 0.00772 0.09734 0.00000 0.08282 2.41382 D3 0.28372 0.00783 0.10901 0.00000 0.09674 0.38046 D4 0.31710 0.00979 0.10336 0.00000 0.09386 0.41096 D5 -1.84247 0.00600 0.13028 0.00000 0.13103 -1.71145 D6 2.39343 0.00611 0.14195 0.00000 0.14494 2.53838 D7 2.35499 0.00250 0.08488 0.00000 0.07164 2.42663 D8 0.19542 -0.00129 0.11180 0.00000 0.10880 0.30422 D9 -1.85186 -0.00118 0.12346 0.00000 0.12272 -1.72914 D10 2.27123 -0.01396 -0.63772 0.00000 -0.63097 1.64027 D11 -1.87452 -0.00666 -0.63639 0.00000 -0.62839 -2.50290 D12 0.14374 -0.00506 -0.64872 0.00000 -0.65043 -0.50669 D13 0.11372 -0.00456 -0.64866 0.00000 -0.64989 -0.53617 D14 2.25116 0.00273 -0.64733 0.00000 -0.64731 1.60385 D15 -2.01377 0.00433 -0.65966 0.00000 -0.66936 -2.68313 D16 -1.89194 -0.00601 -0.63974 0.00000 -0.63786 -2.52981 D17 0.24549 0.00128 -0.63840 0.00000 -0.63528 -0.38979 D18 2.26375 0.00288 -0.65074 0.00000 -0.65733 1.60642 D19 1.64193 0.00268 0.32749 0.00000 0.32454 1.96647 D20 -1.33649 0.00128 0.30853 0.00000 0.30371 -1.03278 D21 -2.54393 0.00471 0.32632 0.00000 0.32418 -2.21974 D22 0.76084 0.00331 0.30736 0.00000 0.30335 1.06419 D23 -0.46160 0.00281 0.31132 0.00000 0.30645 -0.15515 D24 2.84316 0.00142 0.29236 0.00000 0.28562 3.12878 D25 0.30223 0.00225 -0.03134 0.00000 -0.04089 0.26134 D26 -2.64381 -0.00162 -0.02933 0.00000 -0.03894 -2.68275 D27 -3.01591 0.00412 -0.00913 0.00000 -0.01595 -3.03185 D28 0.32123 0.00025 -0.00713 0.00000 -0.01399 0.30724 D29 -1.79077 0.00424 -0.35883 0.00000 -0.36842 -2.15919 D30 2.32491 0.00794 -0.34794 0.00000 -0.36052 1.96439 D31 0.28469 0.00451 -0.33622 0.00000 -0.33686 -0.05217 D32 1.25091 0.00026 -0.35585 0.00000 -0.35887 0.89205 D33 -0.91659 0.00396 -0.34496 0.00000 -0.35097 -1.26756 D34 -2.95681 0.00053 -0.33325 0.00000 -0.32730 2.99907 D35 2.86961 -0.00535 -0.05887 0.00000 -0.05038 2.81924 D36 -0.13256 -0.00307 -0.03857 0.00000 -0.03549 -0.16805 D37 -0.16799 -0.00101 -0.06109 0.00000 -0.05936 -0.22735 D38 3.11303 0.00128 -0.04079 0.00000 -0.04448 3.06855 D39 -1.01587 0.00771 0.67241 0.00000 0.65763 -0.35824 D40 3.11838 -0.00008 0.68162 0.00000 0.66965 -2.49516 D41 1.08618 0.00553 0.70177 0.00000 0.70025 1.78643 D42 1.09610 0.00468 0.69668 0.00000 0.69332 1.78942 D43 -1.05283 -0.00311 0.70589 0.00000 0.70533 -0.34750 D44 -3.08503 0.00249 0.72603 0.00000 0.73593 -2.34911 D45 3.10304 0.00772 0.68845 0.00000 0.67595 -2.50420 D46 0.95410 -0.00007 0.69766 0.00000 0.68797 1.64207 D47 -1.07810 0.00553 0.71780 0.00000 0.71856 -0.35953 D48 1.70486 0.00807 -0.19488 0.00000 -0.20462 1.50023 D49 -1.49059 0.00712 -0.18159 0.00000 -0.18818 -1.67877 D50 -1.25509 0.00450 -0.19389 0.00000 -0.20360 -1.45870 D51 1.83264 0.00355 -0.18060 0.00000 -0.18716 1.64548 D52 -1.03101 0.00187 -0.06427 0.00000 -0.06770 -1.09872 D53 2.14666 0.00329 -0.05257 0.00000 -0.05847 2.08819 D54 1.98390 -0.00013 -0.08403 0.00000 -0.08262 1.90128 D55 -1.12161 0.00129 -0.07234 0.00000 -0.07339 -1.19500 D56 0.03976 0.00258 0.00738 0.00000 0.00315 0.04291 D57 -3.04508 0.00355 -0.00663 0.00000 -0.01416 -3.05924 D58 -3.14046 0.00115 -0.00512 0.00000 -0.00670 3.13602 D59 0.05788 0.00212 -0.01912 0.00000 -0.02402 0.03387 Item Value Threshold Converged? Maximum Force 0.053234 0.000450 NO RMS Force 0.008105 0.000300 NO Maximum Displacement 1.539725 0.001800 NO RMS Displacement 0.303281 0.001200 NO Predicted change in Energy=-1.719203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032394 0.575917 -0.528193 2 6 0 1.270128 1.722744 0.172452 3 6 0 -0.146982 1.652541 -0.311742 4 6 0 -0.116564 -1.321645 -0.365663 5 6 0 1.180595 -1.790243 0.205355 6 6 0 2.232990 -0.654352 0.330419 7 1 0 -1.098285 1.315177 1.573003 8 1 0 1.524124 0.279123 -1.470508 9 1 0 1.745447 2.692570 -0.070600 10 6 0 -1.178051 1.321950 0.488358 11 6 0 -1.305691 -1.454748 0.219759 12 1 0 1.574598 -2.621372 -0.410058 13 1 0 3.233808 -1.077898 0.094226 14 6 0 -2.465738 -0.635246 -0.191061 15 6 0 -2.422116 0.707736 -0.039325 16 1 0 -1.470442 -2.058322 1.114474 17 1 0 -3.334322 -1.167709 -0.564519 18 1 0 -3.264177 1.357638 -0.250699 19 1 0 -0.025340 -0.761056 -1.296008 20 1 0 -0.270286 1.752711 -1.393599 21 1 0 1.330906 1.628884 1.270647 22 1 0 3.032945 0.951814 -0.835724 23 1 0 2.278361 -0.332710 1.391728 24 1 0 1.041355 -2.223577 1.217238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545046 0.000000 3 C 2.440420 1.499190 0.000000 4 C 2.871442 3.388331 2.974831 0.000000 5 C 2.619612 3.514281 3.725937 1.492737 0.000000 6 C 1.513611 2.569561 3.376151 2.539727 1.553520 7 H 3.842224 2.781552 2.138003 3.416875 4.087467 8 H 1.111027 2.201788 2.453896 2.544602 2.684922 9 H 2.184480 1.107053 2.172809 4.434870 4.526679 10 C 3.449188 2.500802 1.346311 2.974005 3.915232 11 C 3.978171 4.090664 3.358623 1.332088 2.508861 12 H 3.232056 4.393559 4.608670 2.133375 1.106683 13 H 2.136797 3.421367 4.364613 3.390560 2.176113 14 C 4.670521 4.432713 3.259626 2.453619 3.845374 15 C 4.483194 3.835069 2.478528 3.088763 4.390819 16 H 4.680537 4.763884 4.190005 2.136933 2.815379 17 H 5.642977 5.486237 4.263431 3.227570 4.622200 18 H 5.361134 4.568619 3.131709 4.135123 5.465632 19 H 2.571246 3.162890 2.609411 1.090012 2.183483 20 H 2.726922 2.196882 1.093459 3.245297 4.149003 21 H 2.199239 1.103873 2.165333 3.671281 3.584392 22 H 1.112194 2.172160 3.298108 3.912669 3.468995 23 H 2.138271 2.593851 3.567257 3.130827 2.176459 24 H 3.444685 4.088687 4.332922 2.158664 1.109538 6 7 8 9 10 6 C 0.000000 7 H 4.064537 0.000000 8 H 2.148769 4.148903 0.000000 9 H 3.405937 3.561665 2.798831 0.000000 10 C 3.945366 1.087595 3.496625 3.276869 0.000000 11 C 3.629758 3.089785 3.724401 5.156937 2.792578 12 H 2.202487 5.154925 3.088685 5.327514 4.892240 13 H 1.112122 5.165329 2.685687 4.056947 5.037768 14 C 4.727615 2.964118 4.288595 5.368701 2.439337 15 C 4.864361 2.172813 4.219573 4.616181 1.484388 16 H 4.037484 3.424799 4.594911 5.858099 3.450182 17 H 5.662103 3.966558 5.149625 6.399200 3.457811 18 H 5.882571 2.831744 5.057564 5.187563 2.213459 19 H 2.785086 3.700430 1.874369 4.069993 2.975167 20 H 3.877187 3.110908 2.323204 2.587826 2.133391 21 H 2.628869 2.467955 3.061554 1.761311 2.645949 22 H 2.139998 4.795943 1.769747 2.296367 4.429750 23 H 1.109905 3.761667 3.022517 3.402164 3.937101 24 H 2.160766 4.150591 3.704127 5.130573 4.245915 11 12 13 14 15 11 C 0.000000 12 H 3.170765 0.000000 13 H 4.556844 2.321549 0.000000 14 C 1.478534 4.507435 5.723823 0.000000 15 C 2.447420 5.214799 5.932604 1.352231 0.000000 16 H 1.091769 3.451593 4.912444 2.172597 3.144521 17 H 2.193816 5.121962 6.601692 1.085093 2.150638 18 H 3.459264 6.266710 6.947993 2.147708 1.084490 19 H 2.101918 2.608733 3.557413 2.681842 3.079145 20 H 3.736680 4.848046 4.743905 3.459544 2.748891 21 H 4.191037 4.576989 3.511648 4.655897 4.080406 22 H 5.072411 3.882734 2.241625 5.759328 5.518289 23 H 3.934198 2.996612 1.775302 5.010311 5.022442 24 H 2.663585 1.758034 2.716724 4.099487 4.708203 16 17 18 19 20 16 H 0.000000 17 H 2.662003 0.000000 18 H 4.092672 2.545737 0.000000 19 H 3.095423 3.413181 4.008940 0.000000 20 H 4.717497 4.313298 3.228884 2.527557 0.000000 21 H 4.633296 5.740481 4.847974 3.760177 3.110845 22 H 5.757142 6.716251 6.337247 3.535377 3.444415 23 H 4.136198 6.002195 6.022837 3.565732 4.313077 24 H 2.519323 4.841081 5.789433 3.097292 4.934343 21 22 23 24 21 H 0.000000 22 H 2.791445 0.000000 23 H 2.181784 2.679728 0.000000 24 H 3.863696 4.273663 2.266276 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 -2.017579 -0.601744 -0.511589 2 6 0 -1.248398 -1.717123 0.231012 3 6 0 0.168622 -1.655370 -0.254593 4 6 0 0.118768 1.314586 -0.417357 5 6 0 -1.181904 1.795227 0.135363 6 6 0 -2.226940 0.657779 0.301300 7 1 0 1.116133 -1.243007 1.617101 8 1 0 -1.510482 -0.336300 -1.463836 9 1 0 -1.717153 -2.698300 0.023342 10 6 0 1.196840 -1.288946 0.533478 11 6 0 1.306513 1.476841 0.163501 12 1 0 -1.580833 2.600668 -0.510291 13 1 0 -3.230315 1.065806 0.049172 14 6 0 2.472242 0.650499 -0.216365 15 6 0 2.437292 -0.686288 -0.015601 16 1 0 1.466565 2.113826 1.035621 17 1 0 3.337630 1.174638 -0.608551 18 1 0 3.283767 -1.337938 -0.202549 19 1 0 0.031990 0.719736 -1.326614 20 1 0 0.293477 -1.794253 -1.331986 21 1 0 -1.310700 -1.583536 1.325000 22 1 0 -3.015391 -0.995215 -0.805744 23 1 0 -2.271084 0.374902 1.373643 24 1 0 -1.046344 2.266210 1.130789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9488715 1.2165072 0.8166843 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 300.6618116449 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 Lowest energy guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.004217 0.003327 0.017320 Ang= 2.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998859 -0.001264 0.000198 -0.047740 Ang= -5.47 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) = 0.585624583435E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006430297 0.008575067 -0.007213313 2 6 -0.002551357 0.002013270 -0.005385599 3 6 -0.011214069 -0.000575024 0.006538559 4 6 0.004573581 0.000235495 -0.000833386 5 6 0.003719332 -0.000071906 0.001210672 6 6 0.000948846 -0.012286590 0.008325448 7 1 0.000200187 -0.000212702 0.000887429 8 1 0.000905383 0.002740760 -0.001493968 9 1 -0.001613050 0.000182936 -0.000406263 10 6 0.002895323 -0.001758550 -0.010092235 11 6 -0.008826286 0.001299087 0.006088619 12 1 0.001703359 0.000580200 -0.001479813 13 1 -0.001693850 -0.001483691 0.001910298 14 6 0.001962399 0.008904370 0.002305542 15 6 0.003476238 -0.007135736 0.001750929 16 1 -0.000005926 0.000271559 -0.001287473 17 1 -0.000646463 0.000721075 0.000143141 18 1 0.000783802 0.000390280 -0.001029819 19 1 0.001088607 0.001084229 -0.003059297 20 1 -0.000473789 -0.000646455 0.001972624 21 1 0.000664358 0.000008421 0.001235845 22 1 -0.001740414 0.000833029 -0.000619701 23 1 0.000472122 -0.002583146 0.000928441 24 1 -0.001058629 -0.001085976 -0.000396682 ------------------------------------------------------------------- Cartesian Forces: Max 0.012286590 RMS 0.003879117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018495880 RMS 0.002764922 Search for a local minimum. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00666 0.00753 0.01094 0.01283 Eigenvalues --- 0.01685 0.01851 0.01997 0.02147 0.02280 Eigenvalues --- 0.02469 0.02789 0.03195 0.03705 0.03978 Eigenvalues --- 0.04601 0.04635 0.05221 0.05506 0.05762 Eigenvalues --- 0.08073 0.08421 0.08727 0.09086 0.09482 Eigenvalues --- 0.09680 0.11106 0.11809 0.12784 0.13305 Eigenvalues --- 0.14715 0.15719 0.15902 0.15932 0.15968 Eigenvalues --- 0.16022 0.16177 0.18408 0.21645 0.22057 Eigenvalues --- 0.22209 0.22782 0.26291 0.27731 0.27914 Eigenvalues --- 0.28102 0.28505 0.29846 0.31832 0.32078 Eigenvalues --- 0.32320 0.32704 0.33135 0.33541 0.33994 Eigenvalues --- 0.34098 0.34447 0.35002 0.35095 0.35415 Eigenvalues --- 0.36244 0.39416 0.45303 0.57364 0.59143 Eigenvalues --- 0.72590 RFO step: Lambda=-2.49501013D-03 EMin= 1.05388362D-04 Quartic linear search produced a step of -0.05805. Iteration 1 RMS(Cart)= 0.04389124 RMS(Int)= 0.00100229 Iteration 2 RMS(Cart)= 0.00120754 RMS(Int)= 0.00053367 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00053367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91971 0.00413 -0.00006 0.00098 0.00077 2.92048 R2 2.86031 0.01850 0.00211 0.02510 0.02782 2.88813 R3 2.09954 0.00012 0.00009 -0.00680 -0.00671 2.09283 R4 2.10174 -0.00111 -0.00002 -0.00711 -0.00713 2.09461 R5 2.83306 0.00208 -0.00026 0.00297 0.00263 2.83569 R6 2.09203 -0.00044 0.00023 -0.00258 -0.00236 2.08967 R7 2.08602 0.00127 0.00042 -0.00104 -0.00062 2.08540 R8 2.54416 -0.01057 -0.00085 -0.00441 -0.00593 2.53823 R9 2.06634 -0.00196 0.00008 -0.00245 -0.00237 2.06397 R10 2.82086 0.00309 0.00032 0.00060 0.00084 2.82170 R11 2.51728 0.00986 0.00094 0.00354 0.00504 2.52233 R12 2.05982 0.00326 -0.00001 0.00475 0.00474 2.06456 R13 2.93573 -0.00212 -0.00052 -0.00860 -0.00873 2.92699 R14 2.09133 0.00099 0.00002 0.00497 0.00499 2.09632 R15 2.09672 0.00020 0.00001 0.00329 0.00330 2.10002 R16 2.10161 -0.00136 -0.00004 -0.00620 -0.00623 2.09537 R17 2.09742 0.00016 0.00017 -0.00714 -0.00697 2.09045 R18 2.05526 0.00090 -0.00003 0.00185 0.00182 2.05708 R19 2.80509 -0.00720 -0.00074 -0.00397 -0.00488 2.80020 R20 2.79403 -0.00037 -0.00021 -0.00120 -0.00155 2.79247 R21 2.06314 -0.00120 -0.00017 -0.00060 -0.00076 2.06238 R22 2.55535 -0.01046 -0.00061 -0.00505 -0.00597 2.54938 R23 2.05053 0.00011 0.00000 0.00129 0.00129 2.05181 R24 2.04939 -0.00017 0.00013 -0.00163 -0.00150 2.04789 A1 1.99485 0.00027 0.00283 0.02037 0.02371 2.01856 A2 1.93606 -0.00202 -0.00148 -0.00508 -0.00706 1.92900 A3 1.89480 -0.00008 -0.00061 -0.00645 -0.00715 1.88765 A4 1.90141 0.00066 0.00001 -0.00242 -0.00204 1.89937 A5 1.88845 0.00196 -0.00122 0.00559 0.00360 1.89205 A6 1.84141 -0.00079 0.00026 -0.01456 -0.01427 1.82714 A7 1.85994 0.00490 0.00292 0.01780 0.02058 1.88052 A8 1.91651 -0.00043 -0.00068 0.00429 0.00399 1.92049 A9 1.94000 -0.00181 -0.00100 -0.00418 -0.00546 1.93454 A10 1.95623 -0.00138 -0.00188 -0.00162 -0.00424 1.95199 A11 1.94913 -0.00220 0.00012 -0.01295 -0.01217 1.93696 A12 1.84343 0.00075 0.00038 -0.00367 -0.00335 1.84008 A13 2.14537 0.00031 0.00244 -0.01193 -0.00866 2.13671 A14 2.00628 0.00066 -0.00082 0.00665 0.00550 2.01178 A15 2.12248 -0.00095 -0.00149 0.00493 0.00294 2.12541 A16 2.18492 -0.00036 -0.00231 0.00820 0.00482 2.18973 A17 1.99898 -0.00063 0.00088 -0.00446 -0.00304 1.99594 A18 2.09578 0.00096 0.00140 -0.00347 -0.00152 2.09426 A19 1.97136 -0.00211 0.00195 0.00163 0.00546 1.97682 A20 1.90965 0.00192 0.00067 -0.00304 -0.00260 1.90706 A21 1.94165 -0.00075 -0.00198 0.00007 -0.00289 1.93876 A22 1.93126 -0.00020 -0.00206 0.00097 -0.00176 1.92949 A23 1.87251 0.00126 0.00066 0.00431 0.00452 1.87703 A24 1.83228 -0.00002 0.00065 -0.00422 -0.00334 1.82894 A25 2.04750 -0.00402 0.00188 0.01835 0.02293 2.07043 A26 1.88424 0.00221 -0.00107 -0.00071 -0.00293 1.88132 A27 1.88841 0.00368 0.00036 0.00283 0.00259 1.89100 A28 1.89027 0.00061 -0.00034 -0.01016 -0.01111 1.87916 A29 1.89290 -0.00110 -0.00117 0.00031 -0.00212 1.89078 A30 1.85111 -0.00118 0.00020 -0.01384 -0.01328 1.83783 A31 2.13891 0.00046 0.00119 -0.00862 -0.00714 2.13177 A32 2.13199 -0.00079 -0.00229 0.01625 0.01307 2.14506 A33 1.99700 0.00046 0.00107 -0.00613 -0.00454 1.99246 A34 2.12104 0.00161 0.00136 -0.00665 -0.00490 2.11614 A35 2.15328 -0.00086 -0.00096 0.00492 0.00377 2.15705 A36 1.99954 -0.00069 -0.00059 0.00353 0.00271 2.00225 A37 2.08747 0.00185 -0.00071 0.00432 0.00360 2.09106 A38 2.03946 -0.00002 0.00038 0.00480 0.00521 2.04467 A39 2.15531 -0.00183 0.00028 -0.00900 -0.00872 2.14659 A40 2.06903 0.00045 -0.00037 0.00195 0.00149 2.07052 A41 2.06243 -0.00064 0.00025 -0.00650 -0.00624 2.05619 A42 2.15107 0.00022 0.00014 0.00480 0.00500 2.15607 D1 -1.74696 0.00274 0.00539 0.06017 0.06441 -1.68255 D2 2.41382 0.00169 0.00630 0.04888 0.05449 2.46831 D3 0.38046 0.00211 0.00683 0.05326 0.05941 0.43987 D4 0.41096 0.00222 0.00635 0.06837 0.07415 0.48511 D5 -1.71145 0.00116 0.00727 0.05709 0.06422 -1.64722 D6 2.53838 0.00159 0.00779 0.06146 0.06915 2.60753 D7 2.42663 0.00010 0.00553 0.04423 0.04918 2.47580 D8 0.30422 -0.00095 0.00645 0.03295 0.03925 0.34347 D9 -1.72914 -0.00053 0.00697 0.03732 0.04417 -1.68496 D10 1.64027 -0.00227 -0.03617 0.00868 -0.02763 1.61263 D11 -2.50290 -0.00252 -0.03617 0.00767 -0.02844 -2.53135 D12 -0.50669 -0.00092 -0.03629 -0.00742 -0.04411 -0.55080 D13 -0.53617 -0.00033 -0.03632 0.00241 -0.03420 -0.57036 D14 1.60385 -0.00058 -0.03632 0.00139 -0.03501 1.56884 D15 -2.68313 0.00102 -0.03644 -0.01370 -0.05067 -2.73380 D16 -2.52981 -0.00077 -0.03600 0.01785 -0.01827 -2.54808 D17 -0.38979 -0.00102 -0.03599 0.01684 -0.01908 -0.40887 D18 1.60642 0.00058 -0.03612 0.00174 -0.03474 1.57168 D19 1.96647 -0.00068 0.01854 -0.01766 0.00028 1.96675 D20 -1.03278 -0.00069 0.01759 -0.01544 0.00163 -1.03115 D21 -2.21974 0.00113 0.01843 -0.00191 0.01606 -2.20368 D22 1.06419 0.00113 0.01748 0.00031 0.01741 1.08160 D23 -0.15515 -0.00033 0.01775 -0.01640 0.00099 -0.15416 D24 3.12878 -0.00034 0.01679 -0.01418 0.00235 3.13113 D25 0.26134 0.00002 -0.00120 0.00113 -0.00062 0.26072 D26 -2.68275 -0.00082 -0.00109 -0.00779 -0.00927 -2.69202 D27 -3.03185 0.00017 -0.00012 -0.00123 -0.00195 -3.03380 D28 0.30724 -0.00067 0.00000 -0.01015 -0.01059 0.29665 D29 -2.15919 0.00147 -0.01957 0.07311 0.05335 -2.10585 D30 1.96439 0.00178 -0.01879 0.07296 0.05371 2.01810 D31 -0.05217 0.00108 -0.01882 0.07989 0.06097 0.00880 D32 0.89205 0.00108 -0.01979 0.07634 0.05655 0.94859 D33 -1.26756 0.00139 -0.01900 0.07620 0.05691 -1.21064 D34 2.99907 0.00069 -0.01904 0.08312 0.06417 3.06324 D35 2.81924 0.00074 -0.00380 0.02166 0.01807 2.83731 D36 -0.16805 0.00031 -0.00234 0.00658 0.00424 -0.16381 D37 -0.22735 0.00123 -0.00353 0.01825 0.01475 -0.21260 D38 3.06855 0.00080 -0.00207 0.00318 0.00092 3.06947 D39 -0.35824 -0.00146 0.03858 -0.09037 -0.05265 -0.41089 D40 -2.49516 -0.00201 0.03893 -0.09428 -0.05602 -2.55117 D41 1.78643 -0.00037 0.03946 -0.07290 -0.03377 1.75265 D42 1.78942 -0.00062 0.03928 -0.09243 -0.05341 1.73601 D43 -0.34750 -0.00117 0.03963 -0.09634 -0.05677 -0.40428 D44 -2.34911 0.00047 0.04016 -0.07496 -0.03453 -2.38364 D45 -2.50420 -0.00004 0.03935 -0.09456 -0.05578 -2.55997 D46 1.64207 -0.00060 0.03970 -0.09847 -0.05914 1.58293 D47 -0.35953 0.00105 0.04022 -0.07709 -0.03690 -0.39643 D48 1.50023 0.00068 -0.01037 0.01935 0.00819 1.50843 D49 -1.67877 0.00164 -0.00980 0.02667 0.01622 -1.66256 D50 -1.45870 -0.00011 -0.01031 0.01162 0.00065 -1.45805 D51 1.64548 0.00085 -0.00975 0.01894 0.00867 1.65415 D52 -1.09872 0.00083 -0.00341 0.01065 0.00712 -1.09160 D53 2.08819 0.00078 -0.00261 0.00807 0.00505 2.09325 D54 1.90128 0.00118 -0.00480 0.02470 0.01996 1.92124 D55 -1.19500 0.00113 -0.00400 0.02212 0.01789 -1.17710 D56 0.04291 0.00102 0.00066 -0.01237 -0.01220 0.03070 D57 -3.05924 0.00003 0.00007 -0.01983 -0.02046 -3.07970 D58 3.13602 0.00114 -0.00020 -0.00921 -0.00961 3.12641 D59 0.03387 0.00015 -0.00079 -0.01667 -0.01786 0.01600 Item Value Threshold Converged? Maximum Force 0.018496 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.187275 0.001800 NO RMS Displacement 0.043920 0.001200 NO Predicted change in Energy=-1.423233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065056 0.595007 -0.502460 2 6 0 1.262072 1.740950 0.153632 3 6 0 -0.151512 1.650878 -0.341769 4 6 0 -0.130981 -1.330389 -0.362875 5 6 0 1.179668 -1.806049 0.171485 6 6 0 2.220010 -0.670934 0.339668 7 1 0 -1.090598 1.347589 1.547921 8 1 0 1.623225 0.321745 -1.480530 9 1 0 1.722877 2.715613 -0.092326 10 6 0 -1.177556 1.328863 0.463004 11 6 0 -1.308982 -1.454144 0.252409 12 1 0 1.576799 -2.603470 -0.489582 13 1 0 3.221211 -1.098025 0.128297 14 6 0 -2.473864 -0.639383 -0.151137 15 6 0 -2.425482 0.703783 -0.034691 16 1 0 -1.459807 -2.051307 1.153367 17 1 0 -3.355650 -1.171638 -0.494739 18 1 0 -3.262219 1.354710 -0.259552 19 1 0 -0.059987 -0.772376 -1.299453 20 1 0 -0.271674 1.726434 -1.424712 21 1 0 1.300539 1.667368 1.254049 22 1 0 3.075839 0.978019 -0.747856 23 1 0 2.246625 -0.378551 1.406213 24 1 0 1.054049 -2.294765 1.161597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545454 0.000000 3 C 2.460459 1.500585 0.000000 4 C 2.923903 3.411817 2.981412 0.000000 5 C 2.646353 3.548001 3.739761 1.493182 0.000000 6 C 1.528331 2.601814 3.388109 2.540788 1.548898 7 H 3.837785 2.762938 2.131853 3.426890 4.122392 8 H 1.107478 2.194325 2.492602 2.656302 2.730092 9 H 2.186839 1.105805 2.170073 4.458712 4.561808 10 C 3.461965 2.493453 1.343175 2.974730 3.933086 11 C 4.019077 4.102280 3.366593 1.334757 2.514710 12 H 3.235554 4.403040 4.594386 2.133847 1.109325 13 H 2.144971 3.449441 4.376378 3.395943 2.161264 14 C 4.716879 4.440280 3.267255 2.451821 3.848830 15 C 4.516146 3.835262 2.482383 3.083876 4.397598 16 H 4.708440 4.773815 4.201577 2.141143 2.826849 17 H 5.701329 5.497900 4.272762 3.231266 4.627682 18 H 5.386652 4.559508 3.125856 4.126147 5.468688 19 H 2.649669 3.190001 2.607239 1.092519 2.183777 20 H 2.755174 2.200854 1.092205 3.239052 4.139163 21 H 2.195397 1.103545 2.157628 3.694622 3.640217 22 H 1.108422 2.164370 3.321662 3.969968 3.491659 23 H 2.150305 2.651525 3.595147 3.112664 2.168110 24 H 3.484538 4.164884 4.391080 2.158317 1.111282 6 7 8 9 10 6 C 0.000000 7 H 4.061334 0.000000 8 H 2.157472 4.193890 0.000000 9 H 3.449993 3.532356 2.769051 0.000000 10 C 3.944345 1.088558 3.554714 3.262511 0.000000 11 C 3.615912 3.094471 3.841185 5.167000 2.794057 12 H 2.199107 5.184331 3.088853 5.335896 4.894603 13 H 1.108822 5.156360 2.675374 4.103353 5.034974 14 C 4.719570 2.957749 4.413298 5.373276 2.435483 15 C 4.859072 2.168193 4.316067 4.610820 1.481805 16 H 4.013551 3.441582 4.698285 5.865557 3.461477 17 H 5.659940 3.955936 5.290669 6.408127 3.451648 18 H 5.875129 2.825411 5.140562 5.170223 2.206485 19 H 2.809875 3.696478 2.015712 4.099003 2.961490 20 H 3.881867 3.106559 2.359430 2.594603 2.131234 21 H 2.673794 2.430258 3.064760 1.757815 2.623221 22 H 2.152718 4.771412 1.754307 2.297707 4.436287 23 H 1.106216 3.759880 3.035181 3.477610 3.940802 24 H 2.161449 4.244467 3.761772 5.208026 4.312630 11 12 13 14 15 11 C 0.000000 12 H 3.193624 0.000000 13 H 4.545863 2.313488 0.000000 14 C 1.477713 4.514428 5.720342 0.000000 15 C 2.446558 5.211823 5.929436 1.349072 0.000000 16 H 1.091365 3.496447 4.885841 2.173378 3.151909 17 H 2.197018 5.136071 6.606715 1.085774 2.143376 18 H 3.459321 6.255894 6.942708 2.147013 1.083697 19 H 2.105486 2.586091 3.593157 2.676401 3.061737 20 H 3.742301 4.799936 4.752856 3.474007 2.759866 21 H 4.190074 4.621322 3.550168 4.641311 4.058642 22 H 5.112984 3.891129 2.258037 5.811305 5.554128 23 H 3.889795 2.998828 1.760832 4.977589 5.007617 24 H 2.667805 1.759250 2.682627 4.112145 4.746528 16 17 18 19 20 16 H 0.000000 17 H 2.661633 0.000000 18 H 4.104386 2.538992 0.000000 19 H 3.100240 3.415899 3.982484 0.000000 20 H 4.725408 4.332964 3.230965 2.510886 0.000000 21 H 4.632299 5.726981 4.817417 3.784674 3.106622 22 H 5.776119 6.785952 6.367992 3.633393 3.496299 23 H 4.074271 5.968927 6.010518 3.577176 4.334388 24 H 2.525631 4.842552 5.828251 3.100890 4.961509 21 22 23 24 21 H 0.000000 22 H 2.763063 0.000000 23 H 2.259207 2.677291 0.000000 24 H 3.970869 4.294736 2.270232 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 -2.056416 -0.615343 -0.471921 2 6 0 -1.247649 -1.729964 0.229468 3 6 0 0.163653 -1.657689 -0.275267 4 6 0 0.134927 1.319850 -0.424455 5 6 0 -1.174821 1.814719 0.094445 6 6 0 -2.211378 0.685247 0.315637 7 1 0 1.109606 -1.271021 1.595684 8 1 0 -1.619321 -0.383278 -1.462679 9 1 0 -1.706801 -2.715471 0.027579 10 6 0 1.192090 -1.298752 0.510610 11 6 0 1.315086 1.472948 0.179997 12 1 0 -1.576811 2.581958 -0.598629 13 1 0 -3.214589 1.100305 0.090295 14 6 0 2.480525 0.644548 -0.193019 15 6 0 2.436271 -0.692485 -0.018726 16 1 0 1.467958 2.108689 1.053805 17 1 0 3.359452 1.163773 -0.562882 18 1 0 3.273852 -1.350353 -0.218894 19 1 0 0.061634 0.721894 -1.335868 20 1 0 0.279604 -1.779445 -1.354453 21 1 0 -1.281830 -1.609220 1.325855 22 1 0 -3.067145 -1.011123 -0.696383 23 1 0 -2.232849 0.438938 1.393870 24 1 0 -1.046496 2.345884 1.062093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9314404 1.2135667 0.8103132 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 300.1356568750 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001414 -0.001415 0.002102 Ang= 0.33 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) = 0.567095547096E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0016 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 0.003230068 0.002210770 -0.004380322 2 6 -0.002497487 -0.000444340 -0.003076950 3 6 -0.007058973 -0.001751858 0.003701356 4 6 0.003200972 0.001648680 -0.000864887 5 6 0.000964625 -0.001254323 -0.000151478 6 6 0.000459632 -0.003630283 0.004935538 7 1 0.000047370 -0.000420912 0.001193874 8 1 -0.000497584 0.001285096 -0.001628967 9 1 -0.000879711 0.000292500 -0.001137585 10 6 0.001359317 -0.001448213 -0.006278715 11 6 -0.005482269 0.000892227 0.004206858 12 1 0.001160163 0.001389869 -0.000947947 13 1 0.000253314 -0.001110837 0.000435767 14 6 0.000751691 0.006053803 0.001530697 15 6 0.003612622 -0.003616330 0.001010974 16 1 0.000311526 0.000384085 -0.001345283 17 1 -0.000166030 -0.000004892 0.000080759 18 1 -0.000201207 0.000350131 -0.000809145 19 1 0.000888118 0.000369944 -0.001449306 20 1 -0.000133946 -0.000514548 0.001528210 21 1 0.001343387 -0.000138614 0.001949202 22 1 0.000495738 0.000385949 0.000357282 23 1 -0.000543312 -0.000492799 0.002010956 24 1 -0.000618023 -0.000435102 -0.000870891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058973 RMS 0.002249088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007452977 RMS 0.001729521 Search for a local minimum. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.85D-03 DEPred=-1.42D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 6.5221D-01 9.0732D-01 Trust test= 1.30D+00 RLast= 3.02D-01 DXMaxT set to 6.52D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00467 0.00779 0.01148 0.01332 Eigenvalues --- 0.01672 0.01849 0.02006 0.02145 0.02300 Eigenvalues --- 0.02451 0.02737 0.03158 0.03726 0.04078 Eigenvalues --- 0.04586 0.04721 0.05141 0.05421 0.05694 Eigenvalues --- 0.08081 0.08759 0.08955 0.09464 0.09545 Eigenvalues --- 0.09799 0.11215 0.11871 0.12895 0.13616 Eigenvalues --- 0.15072 0.15780 0.15886 0.15941 0.16005 Eigenvalues --- 0.16039 0.16180 0.18244 0.21648 0.22055 Eigenvalues --- 0.22105 0.22955 0.26487 0.27730 0.27996 Eigenvalues --- 0.28081 0.28497 0.29943 0.31920 0.32174 Eigenvalues --- 0.32334 0.32777 0.33121 0.33455 0.33920 Eigenvalues --- 0.34294 0.34451 0.35002 0.35012 0.35314 Eigenvalues --- 0.35440 0.37498 0.44664 0.52541 0.57386 Eigenvalues --- 0.59722 RFO step: Lambda=-3.34219482D-03 EMin= 1.04928210D-04 Quartic linear search produced a step of 0.94273. Iteration 1 RMS(Cart)= 0.09992448 RMS(Int)= 0.00505856 Iteration 2 RMS(Cart)= 0.00695610 RMS(Int)= 0.00153250 Iteration 3 RMS(Cart)= 0.00002666 RMS(Int)= 0.00153239 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00153239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92048 0.00127 0.00073 0.00009 -0.00019 2.92029 R2 2.88813 0.00653 0.02622 -0.00668 0.01898 2.90710 R3 2.09283 0.00132 -0.00632 0.00936 0.00303 2.09587 R4 2.09461 0.00051 -0.00672 0.00851 0.00178 2.09640 R5 2.83569 0.00098 0.00248 0.00076 0.00406 2.83976 R6 2.08967 0.00014 -0.00222 0.00136 -0.00086 2.08881 R7 2.08540 0.00200 -0.00058 0.00504 0.00445 2.08985 R8 2.53823 -0.00711 -0.00559 -0.01158 -0.01707 2.52117 R9 2.06397 -0.00154 -0.00223 -0.00332 -0.00555 2.05841 R10 2.82170 0.00142 0.00079 0.00082 0.00137 2.82307 R11 2.52233 0.00633 0.00476 0.00931 0.01394 2.53627 R12 2.06456 0.00149 0.00447 0.00191 0.00637 2.07093 R13 2.92699 -0.00126 -0.00823 -0.00410 -0.01376 2.91323 R14 2.09632 -0.00002 0.00471 -0.00025 0.00445 2.10077 R15 2.10002 -0.00051 0.00311 -0.00291 0.00020 2.10022 R16 2.09537 0.00057 -0.00588 0.00997 0.00409 2.09946 R17 2.09045 0.00180 -0.00657 0.01244 0.00587 2.09632 R18 2.05708 0.00119 0.00171 0.00451 0.00622 2.06330 R19 2.80020 -0.00574 -0.00460 -0.01228 -0.01571 2.78450 R20 2.79247 -0.00067 -0.00146 -0.00127 -0.00258 2.78990 R21 2.06238 -0.00136 -0.00072 -0.00296 -0.00368 2.05870 R22 2.54938 -0.00745 -0.00563 -0.00878 -0.01304 2.53633 R23 2.05181 0.00011 0.00121 0.00040 0.00161 2.05342 R24 2.04789 0.00053 -0.00141 0.00188 0.00046 2.04835 A1 2.01856 -0.00188 0.02235 -0.02909 -0.01097 2.00759 A2 1.92900 -0.00045 -0.00666 0.00724 0.00042 1.92943 A3 1.88765 0.00054 -0.00674 0.00490 0.00066 1.88831 A4 1.89937 0.00119 -0.00192 0.01215 0.01175 1.91112 A5 1.89205 0.00109 0.00339 -0.00128 0.00317 1.89522 A6 1.82714 -0.00033 -0.01345 0.00956 -0.00461 1.82253 A7 1.88052 0.00454 0.01940 0.02302 0.03694 1.91745 A8 1.92049 -0.00104 0.00376 -0.00528 0.00096 1.92145 A9 1.93454 -0.00190 -0.00514 -0.01421 -0.01868 1.91586 A10 1.95199 -0.00168 -0.00400 -0.01308 -0.01584 1.93615 A11 1.93696 -0.00101 -0.01147 0.00687 -0.00269 1.93427 A12 1.84008 0.00086 -0.00316 0.00137 -0.00274 1.83734 A13 2.13671 0.00114 -0.00816 0.01163 0.00381 2.14053 A14 2.01178 -0.00007 0.00519 -0.00262 0.00223 2.01401 A15 2.12541 -0.00098 0.00277 -0.00528 -0.00298 2.12244 A16 2.18973 -0.00140 0.00454 -0.00961 -0.00333 2.18640 A17 1.99594 -0.00010 -0.00286 -0.00083 -0.00470 1.99124 A18 2.09426 0.00152 -0.00144 0.00917 0.00681 2.10107 A19 1.97682 -0.00101 0.00515 0.00231 -0.00060 1.97622 A20 1.90706 0.00156 -0.00245 0.00892 0.00917 1.91623 A21 1.93876 -0.00088 -0.00272 -0.01064 -0.01111 1.92765 A22 1.92949 -0.00108 -0.00166 -0.00743 -0.00632 1.92317 A23 1.87703 0.00125 0.00427 -0.00165 0.00454 1.88157 A24 1.82894 0.00022 -0.00315 0.00860 0.00443 1.83337 A25 2.07043 -0.00513 0.02162 -0.03382 -0.01755 2.05288 A26 1.88132 0.00159 -0.00276 -0.00591 -0.00757 1.87374 A27 1.89100 0.00298 0.00244 0.01856 0.02275 1.91375 A28 1.87916 0.00115 -0.01048 -0.00078 -0.00863 1.87053 A29 1.89078 0.00052 -0.00200 0.01388 0.01201 1.90279 A30 1.83783 -0.00073 -0.01252 0.01298 -0.00022 1.83761 A31 2.13177 0.00096 -0.00673 0.00755 0.00064 2.13240 A32 2.14506 -0.00159 0.01232 -0.01434 -0.00201 2.14306 A33 1.99246 0.00070 -0.00428 0.00770 0.00336 1.99582 A34 2.11614 0.00168 -0.00462 0.00209 -0.00509 2.11106 A35 2.15705 -0.00112 0.00355 -0.00361 0.00121 2.15826 A36 2.00225 -0.00049 0.00255 0.00126 0.00489 2.00714 A37 2.09106 0.00020 0.00339 -0.00053 0.00181 2.09287 A38 2.04467 -0.00004 0.00492 -0.00123 0.00413 2.04880 A39 2.14659 -0.00015 -0.00822 0.00249 -0.00531 2.14128 A40 2.07052 -0.00100 0.00140 -0.00769 -0.00629 2.06423 A41 2.05619 0.00055 -0.00588 0.00356 -0.00240 2.05380 A42 2.15607 0.00047 0.00471 0.00433 0.00900 2.16506 D1 -1.68255 0.00086 0.06072 0.07777 0.13950 -1.54305 D2 2.46831 0.00068 0.05136 0.08244 0.13460 2.60290 D3 0.43987 0.00139 0.05601 0.09239 0.14829 0.58816 D4 0.48511 0.00064 0.06991 0.07762 0.14721 0.63232 D5 -1.64722 0.00046 0.06055 0.08230 0.14231 -1.50491 D6 2.60753 0.00116 0.06519 0.09225 0.15600 2.76353 D7 2.47580 0.00032 0.04636 0.09553 0.14231 2.61811 D8 0.34347 0.00014 0.03700 0.10021 0.13741 0.48088 D9 -1.68496 0.00084 0.04164 0.11016 0.15110 -1.53386 D10 1.61263 -0.00049 -0.02605 0.08615 0.05655 1.66918 D11 -2.53135 -0.00131 -0.02682 0.05537 0.02646 -2.50489 D12 -0.55080 0.00010 -0.04158 0.07668 0.03360 -0.51720 D13 -0.57036 0.00054 -0.03224 0.08833 0.05461 -0.51575 D14 1.56884 -0.00028 -0.03300 0.05755 0.02453 1.59337 D15 -2.73380 0.00113 -0.04777 0.07886 0.03167 -2.70213 D16 -2.54808 -0.00024 -0.01722 0.07158 0.05233 -2.49574 D17 -0.40887 -0.00106 -0.01798 0.04081 0.02224 -0.38662 D18 1.57168 0.00035 -0.03275 0.06211 0.02939 1.60107 D19 1.96675 0.00010 0.00026 -0.01069 -0.01248 1.95428 D20 -1.03115 -0.00045 0.00154 -0.03886 -0.03828 -1.06943 D21 -2.20368 0.00078 0.01514 -0.01007 0.00327 -2.20041 D22 1.08160 0.00023 0.01642 -0.03824 -0.02253 1.05907 D23 -0.15416 0.00012 0.00094 -0.01225 -0.01179 -0.16594 D24 3.13113 -0.00043 0.00221 -0.04042 -0.03759 3.09354 D25 0.26072 -0.00097 -0.00059 -0.04569 -0.04596 0.21476 D26 -2.69202 -0.00155 -0.00874 -0.05267 -0.06022 -2.75224 D27 -3.03380 -0.00029 -0.00184 -0.01537 -0.01811 -3.05191 D28 0.29665 -0.00088 -0.00999 -0.02235 -0.03238 0.26427 D29 -2.10585 -0.00006 0.05029 0.07727 0.12909 -1.97676 D30 2.01810 0.00088 0.05064 0.07860 0.13083 2.14894 D31 0.00880 0.00020 0.05748 0.06894 0.12643 0.13523 D32 0.94859 0.00014 0.05331 0.06095 0.11450 1.06309 D33 -1.21064 0.00109 0.05365 0.06228 0.11624 -1.09440 D34 3.06324 0.00040 0.06050 0.05262 0.11184 -3.10810 D35 2.83731 0.00098 0.01704 -0.00435 0.01038 2.84769 D36 -0.16381 0.00033 0.00400 -0.00207 0.00057 -0.16324 D37 -0.21260 0.00084 0.01391 0.01334 0.02639 -0.18621 D38 3.06947 0.00020 0.00087 0.01562 0.01658 3.08605 D39 -0.41089 -0.00148 -0.04964 -0.16847 -0.21784 -0.62872 D40 -2.55117 -0.00088 -0.05281 -0.13520 -0.18834 -2.73951 D41 1.75265 -0.00086 -0.03184 -0.15669 -0.18960 1.56306 D42 1.73601 -0.00099 -0.05035 -0.16074 -0.21106 1.52495 D43 -0.40428 -0.00040 -0.05352 -0.12747 -0.18156 -0.58584 D44 -2.38364 -0.00037 -0.03256 -0.14897 -0.18282 -2.56646 D45 -2.55997 -0.00059 -0.05258 -0.15527 -0.20657 -2.76655 D46 1.58293 0.00000 -0.05575 -0.12200 -0.17708 1.40585 D47 -0.39643 0.00002 -0.03479 -0.14350 -0.17833 -0.57476 D48 1.50843 0.00008 0.00773 -0.00547 0.00125 1.50967 D49 -1.66256 0.00060 0.01529 0.00203 0.01613 -1.64642 D50 -1.45805 -0.00051 0.00061 -0.01216 -0.01178 -1.46983 D51 1.65415 0.00001 0.00818 -0.00466 0.00311 1.65726 D52 -1.09160 0.00034 0.00671 0.03618 0.04319 -1.04841 D53 2.09325 0.00000 0.00476 0.01769 0.02227 2.11552 D54 1.92124 0.00086 0.01882 0.03370 0.05200 1.97323 D55 -1.17710 0.00052 0.01687 0.01521 0.03108 -1.14603 D56 0.03070 0.00005 -0.01151 -0.02079 -0.03324 -0.00254 D57 -3.07970 -0.00051 -0.01928 -0.02872 -0.04893 -3.12863 D58 3.12641 0.00041 -0.00906 -0.00128 -0.01092 3.11549 D59 0.01600 -0.00014 -0.01684 -0.00920 -0.02660 -0.01060 Item Value Threshold Converged? Maximum Force 0.007453 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.395111 0.001800 NO RMS Displacement 0.100606 0.001200 NO Predicted change in Energy=-2.406906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121358 0.592339 -0.471025 2 6 0 1.263015 1.751233 0.084243 3 6 0 -0.159336 1.599201 -0.376209 4 6 0 -0.150713 -1.314320 -0.388971 5 6 0 1.178824 -1.804732 0.083869 6 6 0 2.165097 -0.666343 0.412374 7 1 0 -1.043894 1.362447 1.543447 8 1 0 1.788830 0.316366 -1.492461 9 1 0 1.681111 2.722078 -0.238953 10 6 0 -1.159263 1.311657 0.458899 11 6 0 -1.309110 -1.454515 0.274193 12 1 0 1.619735 -2.487412 -0.674669 13 1 0 3.190030 -1.088456 0.337381 14 6 0 -2.487711 -0.636781 -0.074834 15 6 0 -2.423046 0.701127 0.010251 16 1 0 -1.424447 -2.072132 1.164182 17 1 0 -3.390131 -1.162810 -0.374306 18 1 0 -3.249438 1.364412 -0.217917 19 1 0 -0.107057 -0.720316 -1.308880 20 1 0 -0.306408 1.625733 -1.455175 21 1 0 1.319651 1.762844 1.188632 22 1 0 3.157536 0.963919 -0.608708 23 1 0 2.044210 -0.379221 1.477055 24 1 0 1.060817 -2.426390 0.997541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545351 0.000000 3 C 2.494859 1.502735 0.000000 4 C 2.967218 3.408837 2.913561 0.000000 5 C 2.634811 3.556961 3.686340 1.493904 0.000000 6 C 1.538372 2.601172 3.340291 2.534759 1.541616 7 H 3.830142 2.757220 2.126870 3.420102 4.135440 8 H 1.109084 2.195751 2.585930 2.763812 2.712192 9 H 2.187113 1.105351 2.160309 4.435154 4.566018 10 C 3.484917 2.490185 1.334144 2.937994 3.913972 11 C 4.063628 4.114454 3.327189 1.342135 2.519661 12 H 3.126974 4.320800 4.467055 2.142954 1.111681 13 H 2.149571 3.441119 4.353271 3.426246 2.149947 14 C 4.786567 4.449254 3.242186 2.453427 3.851334 15 C 4.571112 3.833437 2.465821 3.063479 4.388418 16 H 4.727160 4.796544 4.177558 2.146850 2.831183 17 H 5.785016 5.509418 4.250500 3.242993 4.636522 18 H 5.431906 4.539071 3.103049 4.099630 5.453811 19 H 2.718621 3.150626 2.500553 1.095891 2.183849 20 H 2.816114 2.201964 1.089266 3.131284 4.042606 21 H 2.183410 1.105901 2.159377 3.757624 3.737370 22 H 1.109366 2.165468 3.385155 4.022830 3.472808 23 H 2.178279 2.662522 3.493474 3.028886 2.173003 24 H 3.520534 4.281066 4.425081 2.151028 1.111386 6 7 8 9 10 6 C 0.000000 7 H 3.961432 0.000000 8 H 2.176165 4.281981 0.000000 9 H 3.484231 3.528626 2.714836 0.000000 10 C 3.868593 1.091849 3.672828 3.247154 0.000000 11 C 3.565169 3.101068 3.981749 5.162235 2.776379 12 H 2.189835 5.180384 2.925500 5.228040 4.841563 13 H 1.110987 5.038615 2.699113 4.138740 4.969070 14 C 4.678341 2.949636 4.605102 5.356113 2.417862 15 C 4.804450 2.165663 4.488439 4.581534 1.473493 16 H 3.927631 3.476348 4.804980 5.881983 3.466666 17 H 5.632576 3.944557 5.500898 6.389693 3.434238 18 H 5.817081 2.822558 5.301605 5.114099 2.197657 19 H 2.851020 3.653948 2.168595 4.023974 2.891555 20 H 3.853529 3.099184 2.471003 2.575150 2.118888 21 H 2.686691 2.423336 3.082319 1.757493 2.623184 22 H 2.164555 4.737363 1.753197 2.325440 4.460432 23 H 1.109323 3.546012 3.060570 3.562946 3.762705 24 H 2.158615 4.368422 3.775291 5.331079 4.380854 11 12 13 14 15 11 C 0.000000 12 H 3.247360 0.000000 13 H 4.514450 2.333913 0.000000 14 C 1.476350 4.544860 5.710576 0.000000 15 C 2.440761 5.194225 5.900529 1.342169 0.000000 16 H 1.089419 3.580625 4.790054 2.173919 3.165395 17 H 2.199157 5.190717 6.618954 1.086624 2.134807 18 H 3.457369 6.225273 6.913152 2.146037 1.083943 19 H 2.118986 2.550816 3.703577 2.682790 3.020664 20 H 3.672064 4.608382 4.775475 3.432549 2.735420 21 H 4.254173 4.650443 3.514664 4.674458 4.064924 22 H 5.155509 3.779004 2.260174 5.892035 5.620949 23 H 3.721276 3.042132 1.764873 4.797188 4.824422 24 H 2.661641 1.764199 2.599889 4.116400 4.784706 16 17 18 19 20 16 H 0.000000 17 H 2.656638 0.000000 18 H 4.129241 2.535963 0.000000 19 H 3.111102 3.442064 3.925666 0.000000 20 H 4.667467 4.295765 3.203205 2.359044 0.000000 21 H 4.715688 5.760579 4.797260 3.799888 3.106861 22 H 5.775406 6.888386 6.431363 3.739580 3.626763 23 H 3.872392 5.794274 5.825453 3.536344 4.259486 24 H 2.515911 4.825924 5.867352 3.097450 4.929992 21 22 23 24 21 H 0.000000 22 H 2.691939 0.000000 23 H 2.279609 2.719178 0.000000 24 H 4.201570 4.297727 2.321184 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 -2.127299 -0.584846 -0.416853 2 6 0 -1.273391 -1.727252 0.178008 3 6 0 0.143157 -1.613459 -0.310515 4 6 0 0.167043 1.296314 -0.457106 5 6 0 -1.149301 1.823705 0.012837 6 6 0 -2.143002 0.713412 0.408295 7 1 0 1.060407 -1.299600 1.582557 8 1 0 -1.807804 -0.359938 -1.454835 9 1 0 -1.707393 -2.706822 -0.093811 10 6 0 1.159263 -1.299921 0.495192 11 6 0 1.337231 1.452901 0.181226 12 1 0 -1.594399 2.476138 -0.769502 13 1 0 -3.164185 1.143851 0.329558 14 6 0 2.500941 0.606027 -0.147704 15 6 0 2.422606 -0.725712 -0.000214 16 1 0 1.473481 2.109214 1.040017 17 1 0 3.404386 1.106978 -0.484730 18 1 0 3.237808 -1.408569 -0.210174 19 1 0 0.102255 0.661361 -1.347957 20 1 0 0.272930 -1.691139 -1.389230 21 1 0 -1.312773 -1.687588 1.282496 22 1 0 -3.169621 -0.949947 -0.521538 23 1 0 -2.008612 0.473936 1.483092 24 1 0 -1.009964 2.485108 0.895056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523725 1.2126038 0.8134885 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 300.4085063281 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000245 -0.002904 0.007682 Ang= 0.94 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) = 0.540157130654E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0016 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 0.000674218 -0.000075449 -0.001903805 2 6 -0.001925252 -0.001107501 -0.001292656 3 6 0.005105008 0.001270460 -0.001800433 4 6 -0.002791903 0.001843750 0.002477355 5 6 -0.001258653 -0.004499693 -0.000447125 6 6 0.002608872 0.001592205 0.000845179 7 1 -0.000359129 -0.000195070 0.000328285 8 1 -0.000595973 0.000881999 0.000751020 9 1 -0.000036176 0.000383057 -0.001512529 10 6 -0.001820443 0.000906969 0.004032940 11 6 0.002499785 0.000704370 -0.000576809 12 1 -0.000303517 0.001914791 -0.000145827 13 1 -0.000090102 -0.000278872 0.001275736 14 6 -0.000962365 -0.002342560 -0.001457738 15 6 -0.000211301 0.001980988 0.000065159 16 1 0.000532410 -0.000068908 -0.001163573 17 1 0.000138259 -0.000788562 0.000230072 18 1 -0.001119650 0.000083632 0.000185426 19 1 -0.000223502 -0.001897543 0.000086965 20 1 0.000675946 -0.000282269 -0.000523409 21 1 0.000753506 0.000456000 0.001390599 22 1 -0.000305988 -0.000068828 0.001036941 23 1 -0.001394809 0.000422083 -0.001299143 24 1 0.000410762 -0.000835049 -0.000582630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105008 RMS 0.001480970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005169243 RMS 0.000896398 Search for a local minimum. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.69D-03 DEPred=-2.41D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 1.0969D+00 2.4269D+00 Trust test= 1.12D+00 RLast= 8.09D-01 DXMaxT set to 1.10D+00 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00339 0.00776 0.01147 0.01336 Eigenvalues --- 0.01695 0.01855 0.01999 0.02147 0.02267 Eigenvalues --- 0.02471 0.02819 0.03215 0.03813 0.04096 Eigenvalues --- 0.04582 0.04713 0.05193 0.05386 0.05677 Eigenvalues --- 0.07841 0.08797 0.09087 0.09216 0.09531 Eigenvalues --- 0.09664 0.11357 0.11842 0.12838 0.13535 Eigenvalues --- 0.15264 0.15753 0.15934 0.15963 0.16007 Eigenvalues --- 0.16071 0.16190 0.18525 0.21783 0.22015 Eigenvalues --- 0.22069 0.22890 0.26501 0.27716 0.28002 Eigenvalues --- 0.28081 0.28556 0.30084 0.31865 0.32174 Eigenvalues --- 0.32425 0.32769 0.32994 0.33508 0.33925 Eigenvalues --- 0.34326 0.34441 0.34992 0.35070 0.35418 Eigenvalues --- 0.36495 0.38280 0.44374 0.57133 0.58552 Eigenvalues --- 0.66409 RFO step: Lambda=-2.89645654D-03 EMin= 1.00792726D-04 Quartic linear search produced a step of 0.70090. Iteration 1 RMS(Cart)= 0.11213618 RMS(Int)= 0.02936873 Iteration 2 RMS(Cart)= 0.03567820 RMS(Int)= 0.00333655 Iteration 3 RMS(Cart)= 0.00103148 RMS(Int)= 0.00324494 Iteration 4 RMS(Cart)= 0.00000515 RMS(Int)= 0.00324494 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00324494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92029 -0.00040 -0.00014 -0.00095 -0.00283 2.91746 R2 2.90710 0.00096 0.01330 -0.00512 0.00653 2.91363 R3 2.09587 -0.00073 0.00213 -0.00726 -0.00514 2.09073 R4 2.09640 -0.00044 0.00125 -0.00518 -0.00393 2.09247 R5 2.83976 -0.00217 0.00285 -0.00252 0.00238 2.84213 R6 2.08881 0.00077 -0.00060 0.00109 0.00049 2.08930 R7 2.08985 0.00143 0.00312 0.00113 0.00425 2.09411 R8 2.52117 0.00517 -0.01196 0.01918 0.00804 2.52920 R9 2.05841 0.00042 -0.00389 0.00136 -0.00253 2.05588 R10 2.82307 0.00040 0.00096 -0.00178 -0.00146 2.82161 R11 2.53627 -0.00319 0.00977 -0.01538 -0.00647 2.52980 R12 2.07093 -0.00111 0.00447 -0.00282 0.00165 2.07258 R13 2.91323 0.00303 -0.00964 0.00717 -0.00579 2.90744 R14 2.10077 -0.00120 0.00312 -0.00235 0.00077 2.10154 R15 2.10022 -0.00006 0.00014 0.00080 0.00094 2.10115 R16 2.09946 -0.00006 0.00287 -0.00415 -0.00128 2.09818 R17 2.09632 -0.00099 0.00412 -0.00912 -0.00500 2.09132 R18 2.06330 0.00028 0.00436 0.00043 0.00479 2.06808 R19 2.78450 0.00228 -0.01101 0.01568 0.00738 2.79187 R20 2.78990 0.00049 -0.00181 0.00083 -0.00078 2.78912 R21 2.05870 -0.00097 -0.00258 -0.00189 -0.00447 2.05424 R22 2.53633 0.00344 -0.00914 0.01195 0.00575 2.54208 R23 2.05342 0.00020 0.00113 0.00070 0.00182 2.05525 R24 2.04835 0.00087 0.00033 0.00114 0.00147 2.04982 A1 2.00759 0.00076 -0.00769 0.00494 -0.00918 1.99842 A2 1.92943 -0.00056 0.00030 -0.00085 -0.00102 1.92840 A3 1.88831 -0.00063 0.00046 -0.00629 -0.00129 1.88702 A4 1.91112 -0.00006 0.00824 -0.00227 0.00778 1.91890 A5 1.89522 -0.00007 0.00222 0.00360 0.00801 1.90323 A6 1.82253 0.00054 -0.00323 0.00049 -0.00379 1.81874 A7 1.91745 -0.00011 0.02589 -0.01127 0.00389 1.92134 A8 1.92145 -0.00016 0.00067 -0.00471 -0.00042 1.92104 A9 1.91586 -0.00011 -0.01309 0.01158 0.00102 1.91688 A10 1.93615 -0.00008 -0.01110 0.00439 -0.00313 1.93302 A11 1.93427 0.00027 -0.00188 0.00128 0.00235 1.93662 A12 1.83734 0.00021 -0.00192 -0.00057 -0.00404 1.83330 A13 2.14053 0.00011 0.00267 -0.01088 -0.00816 2.13237 A14 2.01401 -0.00075 0.00157 -0.00088 0.00038 2.01439 A15 2.12244 0.00058 -0.00209 0.01075 0.00850 2.13094 A16 2.18640 0.00019 -0.00233 0.01676 0.01809 2.20449 A17 1.99124 -0.00012 -0.00329 -0.00579 -0.01128 1.97996 A18 2.10107 -0.00002 0.00477 -0.00917 -0.00616 2.09490 A19 1.97622 -0.00041 -0.00042 -0.02963 -0.04835 1.92787 A20 1.91623 0.00034 0.00643 0.00101 0.01317 1.92940 A21 1.92765 -0.00004 -0.00779 0.01577 0.01356 1.94121 A22 1.92317 -0.00044 -0.00443 0.01334 0.01403 1.93721 A23 1.88157 0.00050 0.00318 0.00500 0.01365 1.89522 A24 1.83337 0.00008 0.00310 -0.00321 -0.00265 1.83072 A25 2.05288 0.00030 -0.01230 -0.00537 -0.03010 2.02279 A26 1.87374 0.00028 -0.00531 0.01457 0.01255 1.88629 A27 1.91375 -0.00026 0.01594 -0.00847 0.01151 1.92525 A28 1.87053 -0.00033 -0.00605 0.00431 0.00427 1.87480 A29 1.90279 -0.00015 0.00842 0.00076 0.01079 1.91358 A30 1.83761 0.00016 -0.00015 -0.00532 -0.00727 1.83034 A31 2.13240 0.00058 0.00045 -0.00635 -0.00720 2.12520 A32 2.14306 -0.00053 -0.00141 0.01716 0.01846 2.16152 A33 1.99582 -0.00015 0.00236 -0.01087 -0.01013 1.98570 A34 2.11106 0.00052 -0.00357 -0.00891 -0.01662 2.09444 A35 2.15826 -0.00085 0.00085 0.00249 0.00558 2.16385 A36 2.00714 0.00039 0.00343 0.00768 0.01267 2.01981 A37 2.09287 0.00000 0.00127 0.00362 0.00218 2.09505 A38 2.04880 -0.00080 0.00290 -0.00517 -0.00097 2.04783 A39 2.14128 0.00079 -0.00372 0.00138 -0.00111 2.14017 A40 2.06423 -0.00004 -0.00441 0.00989 0.00520 2.06943 A41 2.05380 0.00056 -0.00168 -0.00257 -0.00419 2.04960 A42 2.16506 -0.00051 0.00630 -0.00729 -0.00092 2.16414 D1 -1.54305 0.00026 0.09777 0.03821 0.13855 -1.40450 D2 2.60290 0.00054 0.09434 0.04330 0.14017 2.74307 D3 0.58816 0.00044 0.10393 0.04002 0.14471 0.73286 D4 0.63232 0.00031 0.10318 0.03828 0.14108 0.77340 D5 -1.50491 0.00059 0.09975 0.04337 0.14269 -1.36222 D6 2.76353 0.00050 0.10934 0.04009 0.14723 2.91076 D7 2.61811 0.00030 0.09975 0.03494 0.13533 2.75345 D8 0.48088 0.00058 0.09631 0.04003 0.13695 0.61783 D9 -1.53386 0.00049 0.10591 0.03675 0.14148 -1.39238 D10 1.66918 0.00031 0.03963 0.09650 0.12921 1.79839 D11 -2.50489 0.00030 0.01855 0.11013 0.12434 -2.38055 D12 -0.51720 0.00051 0.02355 0.10735 0.12842 -0.38877 D13 -0.51575 0.00053 0.03828 0.09573 0.13124 -0.38452 D14 1.59337 0.00052 0.01719 0.10936 0.12636 1.71973 D15 -2.70213 0.00073 0.02220 0.10659 0.13045 -2.57168 D16 -2.49574 -0.00004 0.03668 0.09441 0.12730 -2.36844 D17 -0.38662 -0.00005 0.01559 0.10804 0.12243 -0.26420 D18 1.60107 0.00016 0.02060 0.10527 0.12651 1.72758 D19 1.95428 -0.00038 -0.00874 -0.04253 -0.05309 1.90119 D20 -1.06943 0.00007 -0.02683 -0.03381 -0.06077 -1.13020 D21 -2.20041 -0.00072 0.00229 -0.05317 -0.05307 -2.25348 D22 1.05907 -0.00026 -0.01579 -0.04445 -0.06075 0.99832 D23 -0.16594 -0.00034 -0.00826 -0.05038 -0.05854 -0.22449 D24 3.09354 0.00011 -0.02635 -0.04167 -0.06623 3.02731 D25 0.21476 -0.00022 -0.03221 0.00069 -0.02967 0.18509 D26 -2.75224 0.00056 -0.04221 0.00214 -0.03718 -2.78942 D27 -3.05191 -0.00079 -0.01269 -0.00945 -0.02211 -3.07402 D28 0.26427 -0.00001 -0.02269 -0.00800 -0.02963 0.23464 D29 -1.97676 -0.00033 0.09048 0.09188 0.18323 -1.79353 D30 2.14894 0.00028 0.09170 0.09499 0.18972 2.33866 D31 0.13523 0.00000 0.08861 0.08923 0.17705 0.31228 D32 1.06309 0.00035 0.08025 0.11169 0.19029 1.25337 D33 -1.09440 0.00095 0.08147 0.11480 0.19678 -0.89762 D34 -3.10810 0.00068 0.07839 0.10904 0.18410 -2.92400 D35 2.84769 0.00055 0.00728 0.01687 0.01824 2.86593 D36 -0.16324 -0.00004 0.00040 0.00409 0.00057 -0.16266 D37 -0.18621 -0.00016 0.01850 -0.00440 0.01091 -0.17530 D38 3.08605 -0.00075 0.01162 -0.01719 -0.00676 3.07929 D39 -0.62872 -0.00032 -0.15268 -0.15513 -0.30592 -0.93464 D40 -2.73951 -0.00062 -0.13201 -0.17408 -0.30556 -3.04507 D41 1.56306 -0.00057 -0.13289 -0.17045 -0.30458 1.25848 D42 1.52495 -0.00049 -0.14793 -0.16515 -0.31314 1.21181 D43 -0.58584 -0.00080 -0.12726 -0.18410 -0.31278 -0.89862 D44 -2.56646 -0.00074 -0.12814 -0.18047 -0.31180 -2.87826 D45 -2.76655 -0.00036 -0.14479 -0.15933 -0.30116 -3.06770 D46 1.40585 -0.00066 -0.12411 -0.17829 -0.30080 1.10505 D47 -0.57476 -0.00061 -0.12499 -0.17466 -0.29982 -0.87458 D48 1.50967 -0.00112 0.00087 -0.00319 -0.00151 1.50816 D49 -1.64642 -0.00112 0.01131 -0.00157 0.00887 -1.63756 D50 -1.46983 -0.00048 -0.00826 -0.00199 -0.00849 -1.47831 D51 1.65726 -0.00047 0.00218 -0.00037 0.00189 1.65915 D52 -1.04841 -0.00034 0.03027 0.00557 0.03433 -1.01407 D53 2.11552 -0.00036 0.01561 0.01409 0.02885 2.14436 D54 1.97323 0.00011 0.03645 0.01706 0.05031 2.02354 D55 -1.14603 0.00009 0.02178 0.02558 0.04482 -1.10120 D56 -0.00254 -0.00029 -0.02330 0.00916 -0.01581 -0.01835 D57 -3.12863 -0.00031 -0.03429 0.00737 -0.02690 3.12765 D58 3.11549 -0.00030 -0.00765 0.00009 -0.01002 3.10547 D59 -0.01060 -0.00031 -0.01864 -0.00170 -0.02111 -0.03171 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.649182 0.001800 NO RMS Displacement 0.134901 0.001200 NO Predicted change in Energy=-2.666308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156609 0.581240 -0.424436 2 6 0 1.289459 1.780531 0.015150 3 6 0 -0.134312 1.577193 -0.424764 4 6 0 -0.175469 -1.318815 -0.403242 5 6 0 1.185536 -1.810955 -0.035946 6 6 0 2.051327 -0.654000 0.492260 7 1 0 -0.969092 1.390095 1.524413 8 1 0 1.924437 0.297445 -1.468276 9 1 0 1.698771 2.718332 -0.403614 10 6 0 -1.116920 1.307985 0.443174 11 6 0 -1.294908 -1.474075 0.314327 12 1 0 1.669693 -2.305747 -0.906296 13 1 0 3.075339 -1.051824 0.653260 14 6 0 -2.483571 -0.652071 0.014685 15 6 0 -2.403917 0.689898 0.063296 16 1 0 -1.370168 -2.109946 1.192787 17 1 0 -3.405865 -1.176400 -0.224697 18 1 0 -3.232123 1.354993 -0.156569 19 1 0 -0.187168 -0.706258 -1.312926 20 1 0 -0.292176 1.557282 -1.500990 21 1 0 1.350643 1.905714 1.114508 22 1 0 3.211851 0.914643 -0.461768 23 1 0 1.700677 -0.356524 1.498881 24 1 0 1.131005 -2.598806 0.746742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543854 0.000000 3 C 2.498048 1.503993 0.000000 4 C 3.008197 3.453550 2.896380 0.000000 5 C 2.610844 3.593352 3.656873 1.493132 0.000000 6 C 1.541828 2.595191 3.255176 2.490486 1.538551 7 H 3.771242 2.744333 2.128650 3.418170 4.162194 8 H 1.106366 2.191642 2.639152 2.855906 2.653845 9 H 2.185683 1.105609 2.159361 4.450992 4.573076 10 C 3.463653 2.489409 1.338397 2.915961 3.906232 11 C 4.084490 4.166643 3.347158 1.338714 2.527604 12 H 2.967149 4.206104 4.308542 2.152143 1.112087 13 H 2.161572 3.408634 4.286692 3.428590 2.150033 14 C 4.821323 4.489244 3.268295 2.438555 3.848107 15 C 4.587820 3.851340 2.485277 3.036210 4.375876 16 H 4.721869 4.857597 4.211745 2.144879 2.851457 17 H 5.836978 5.554010 4.280813 3.238459 4.638884 18 H 5.450585 4.544807 3.117328 4.068566 5.436312 19 H 2.817864 3.182504 2.450668 1.096763 2.176086 20 H 2.847486 2.202292 1.087925 3.080683 3.959167 21 H 2.184528 1.108153 2.163880 3.876877 3.894154 22 H 1.107288 2.161667 3.411327 4.057795 3.422888 23 H 2.187790 2.633925 3.287378 2.839719 2.176336 24 H 3.540652 4.442851 4.518011 2.160489 1.111883 6 7 8 9 10 6 C 0.000000 7 H 3.790328 0.000000 8 H 2.182900 4.303787 0.000000 9 H 3.507065 3.549505 2.654266 0.000000 10 C 3.726872 1.094382 3.731579 3.261018 0.000000 11 C 3.449850 3.126328 4.084132 5.201329 2.790724 12 H 2.197698 5.150804 2.675318 5.049248 4.758712 13 H 1.110309 4.804091 2.765144 4.150422 4.815378 14 C 4.559976 2.956918 4.746714 5.387632 2.427583 15 C 4.673250 2.164223 4.608078 4.600499 1.477397 16 H 3.783800 3.538520 4.871469 5.939625 3.508319 17 H 5.528821 3.947676 5.668406 6.423259 3.443471 18 H 5.689628 2.819262 5.424859 5.121859 2.199088 19 H 2.876159 3.613390 2.343166 4.013904 2.829399 20 H 3.788776 3.104711 2.549830 2.552674 2.126529 21 H 2.725855 2.411443 3.096215 1.756768 2.626183 22 H 2.172010 4.653091 1.746833 2.355013 4.439808 23 H 1.106677 3.190454 3.046599 3.615830 3.438599 24 H 2.166570 4.574550 3.731502 5.469701 4.517559 11 12 13 14 15 11 C 0.000000 12 H 3.312168 0.000000 13 H 4.403660 2.445482 0.000000 14 C 1.475939 4.564259 5.609729 0.000000 15 C 2.444524 5.148621 5.779611 1.345210 0.000000 16 H 1.087055 3.699358 4.601439 2.180135 3.191161 17 H 2.198931 5.244167 6.541584 1.087589 2.137735 18 H 3.460949 6.163677 6.799461 2.148945 1.084719 19 H 2.112956 2.484280 3.824821 2.653103 2.959259 20 H 3.672869 4.373281 4.773719 3.461318 2.767453 21 H 4.366028 4.682077 3.454614 4.738468 4.084113 22 H 5.159377 3.598162 2.264712 5.926166 5.644737 23 H 3.409636 3.096016 1.757331 4.449508 4.472538 24 H 2.708700 1.763123 2.486428 4.170233 4.876305 16 17 18 19 20 16 H 0.000000 17 H 2.650439 0.000000 18 H 4.158537 2.538263 0.000000 19 H 3.106192 3.430056 3.854564 0.000000 20 H 4.676223 4.335550 3.239086 2.273764 0.000000 21 H 4.851233 5.823853 4.787554 3.883259 3.108230 22 H 5.734160 6.944266 6.466209 3.860715 3.710954 23 H 3.549405 5.451577 5.477438 3.404781 4.078400 24 H 2.587240 4.852846 5.956961 3.092176 4.934654 21 22 23 24 21 H 0.000000 22 H 2.632672 0.000000 23 H 2.321203 2.782743 0.000000 24 H 4.524842 4.258491 2.432709 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 -2.183914 -0.496744 -0.341269 2 6 0 -1.359968 -1.715043 0.128140 3 6 0 0.056993 -1.600424 -0.362855 4 6 0 0.233567 1.288261 -0.478343 5 6 0 -1.090670 1.861292 -0.094317 6 6 0 -1.992114 0.772386 0.512989 7 1 0 0.961219 -1.365242 1.549791 8 1 0 -1.972141 -0.272118 -1.403692 9 1 0 -1.825614 -2.650183 -0.233878 10 6 0 1.078204 -1.339514 0.461984 11 6 0 1.381300 1.422079 0.197642 12 1 0 -1.578740 2.338695 -0.972162 13 1 0 -2.990853 1.225773 0.685463 14 6 0 2.520269 0.531244 -0.098259 15 6 0 2.379827 -0.801765 0.015546 16 1 0 1.514010 2.092852 1.042710 17 1 0 3.457878 0.999316 -0.389206 18 1 0 3.168756 -1.515120 -0.197366 19 1 0 0.187769 0.635161 -1.358259 20 1 0 0.181263 -1.637013 -1.443040 21 1 0 -1.391876 -1.787083 1.233489 22 1 0 -3.254184 -0.780498 -0.331618 23 1 0 -1.623816 0.504462 1.521605 24 1 0 -0.974631 2.680358 0.648617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390260 1.2291757 0.8203148 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 300.7808929626 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.001310 -0.004104 0.018754 Ang= -2.21 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) = 0.516392395546E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682267 -0.000583425 0.000413672 2 6 -0.002884954 -0.000535831 -0.000567803 3 6 0.001004208 0.000357640 0.003058687 4 6 -0.000046192 -0.000679296 -0.002206489 5 6 -0.001674502 -0.004847584 0.000576981 6 6 0.005535789 0.001724962 -0.000645008 7 1 -0.000536879 0.000148471 -0.000810422 8 1 -0.001382471 0.000305724 -0.000017245 9 1 0.000065703 0.000216821 -0.001608588 10 6 -0.000408867 0.000968242 0.001246374 11 6 -0.000661353 0.000437137 0.000647603 12 1 -0.000538450 0.002467761 0.001003298 13 1 0.000052638 0.000172884 0.000500631 14 6 -0.001605093 0.001954569 -0.000346210 15 6 0.003155890 -0.000511233 -0.001307252 16 1 0.000208680 -0.000246941 -0.000415466 17 1 0.000607106 -0.000344257 0.000290619 18 1 -0.000805695 -0.000296280 0.001018415 19 1 -0.000066633 -0.001745274 -0.000211587 20 1 0.000138360 -0.000062767 -0.000447355 21 1 0.000572406 0.000107872 0.000230864 22 1 0.000601990 -0.000110807 0.001264126 23 1 -0.002100893 0.000726661 -0.000902772 24 1 0.000086945 0.000374947 -0.000765073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005535789 RMS 0.001377577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879867 RMS 0.000745850 Search for a local minimum. Step number 13 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 12 13 DE= -2.38D-03 DEPred=-2.67D-03 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.8447D+00 3.5730D+00 Trust test= 8.91D-01 RLast= 1.19D+00 DXMaxT set to 1.84D+00 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00132 0.00773 0.01159 0.01314 Eigenvalues --- 0.01665 0.01773 0.01978 0.02095 0.02207 Eigenvalues --- 0.02482 0.02859 0.03267 0.04118 0.04346 Eigenvalues --- 0.04602 0.04700 0.05154 0.05386 0.05723 Eigenvalues --- 0.07369 0.08655 0.08899 0.09094 0.09207 Eigenvalues --- 0.09389 0.11146 0.11735 0.12698 0.13117 Eigenvalues --- 0.15108 0.15490 0.15930 0.15972 0.16008 Eigenvalues --- 0.16072 0.16101 0.18204 0.21581 0.21987 Eigenvalues --- 0.22059 0.22792 0.26137 0.27705 0.28014 Eigenvalues --- 0.28087 0.28565 0.30565 0.31761 0.32235 Eigenvalues --- 0.32347 0.32691 0.33016 0.33543 0.33916 Eigenvalues --- 0.34057 0.34425 0.35031 0.35169 0.35402 Eigenvalues --- 0.36132 0.38041 0.44110 0.57102 0.59093 Eigenvalues --- 0.63504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.85515311D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70914 -0.70914 Iteration 1 RMS(Cart)= 0.13752173 RMS(Int)= 0.05513997 Iteration 2 RMS(Cart)= 0.06661110 RMS(Int)= 0.00523626 Iteration 3 RMS(Cart)= 0.00308306 RMS(Int)= 0.00467533 Iteration 4 RMS(Cart)= 0.00001926 RMS(Int)= 0.00467532 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00467532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91746 0.00082 -0.00201 -0.00202 -0.00749 2.90997 R2 2.91363 -0.00089 0.00463 0.01072 0.01360 2.92723 R3 2.09073 0.00023 -0.00364 -0.00542 -0.00906 2.08167 R4 2.09247 0.00050 -0.00278 0.00018 -0.00261 2.08986 R5 2.84213 -0.00219 0.00169 -0.01340 -0.00979 2.83235 R6 2.08930 0.00082 0.00035 0.00885 0.00920 2.09849 R7 2.09411 0.00027 0.00302 0.00947 0.01248 2.10659 R8 2.52920 -0.00086 0.00570 -0.00315 0.00148 2.53068 R9 2.05588 0.00042 -0.00180 0.00181 0.00001 2.05589 R10 2.82161 0.00065 -0.00104 0.00478 0.00405 2.82566 R11 2.52980 0.00076 -0.00459 0.00475 0.00100 2.53081 R12 2.07258 -0.00080 0.00117 -0.00656 -0.00539 2.06719 R13 2.90744 0.00388 -0.00411 0.01897 0.01025 2.91769 R14 2.10154 -0.00212 0.00054 -0.01203 -0.01148 2.09006 R15 2.10115 -0.00081 0.00067 -0.00310 -0.00243 2.09872 R16 2.09818 0.00006 -0.00091 -0.00094 -0.00185 2.09633 R17 2.09132 0.00004 -0.00355 -0.00506 -0.00861 2.08270 R18 2.06808 -0.00086 0.00339 0.00068 0.00408 2.07216 R19 2.79187 -0.00068 0.00523 -0.00053 0.00741 2.79929 R20 2.78912 0.00068 -0.00055 -0.00337 -0.00236 2.78677 R21 2.05424 -0.00021 -0.00317 -0.00733 -0.01049 2.04374 R22 2.54208 -0.00011 0.00408 -0.00473 0.00365 2.54573 R23 2.05525 -0.00041 0.00129 0.00012 0.00141 2.05666 R24 2.04982 0.00023 0.00104 0.00507 0.00611 2.05594 A1 1.99842 0.00033 -0.00651 0.00692 -0.01188 1.98654 A2 1.92840 -0.00035 -0.00072 -0.02503 -0.02565 1.90275 A3 1.88702 -0.00027 -0.00091 -0.00498 0.00177 1.88879 A4 1.91890 -0.00025 0.00551 0.01415 0.02346 1.94237 A5 1.90323 -0.00012 0.00568 -0.01766 -0.00853 1.89471 A6 1.81874 0.00070 -0.00269 0.02824 0.02363 1.84237 A7 1.92134 0.00098 0.00276 0.01896 0.00233 1.92367 A8 1.92104 -0.00057 -0.00029 -0.01743 -0.01196 1.90907 A9 1.91688 -0.00051 0.00072 -0.00588 -0.00065 1.91623 A10 1.93302 -0.00021 -0.00222 -0.03873 -0.03509 1.89794 A11 1.93662 -0.00023 0.00166 0.03026 0.03769 1.97431 A12 1.83330 0.00050 -0.00287 0.01190 0.00676 1.84006 A13 2.13237 0.00113 -0.00578 0.04866 0.04208 2.17445 A14 2.01439 -0.00077 0.00027 -0.02869 -0.02838 1.98602 A15 2.13094 -0.00039 0.00603 -0.01846 -0.01213 2.11880 A16 2.20449 0.00029 0.01283 -0.03390 -0.01643 2.18806 A17 1.97996 -0.00042 -0.00800 0.01127 0.00043 1.98039 A18 2.09490 0.00010 -0.00437 0.02388 0.01737 2.11227 A19 1.92787 -0.00040 -0.03429 -0.01167 -0.06899 1.85888 A20 1.92940 -0.00008 0.00934 0.01540 0.03059 1.95998 A21 1.94121 0.00047 0.00962 -0.00882 0.00814 1.94935 A22 1.93721 -0.00051 0.00995 -0.02879 -0.01391 1.92330 A23 1.89522 0.00018 0.00968 0.01694 0.03501 1.93023 A24 1.83072 0.00038 -0.00188 0.01807 0.01272 1.84344 A25 2.02279 0.00030 -0.02134 0.01124 -0.02472 1.99807 A26 1.88629 0.00046 0.00890 0.00393 0.01719 1.90348 A27 1.92525 -0.00091 0.00816 -0.01216 -0.00035 1.92490 A28 1.87480 0.00001 0.00303 0.01334 0.02490 1.89970 A29 1.91358 -0.00032 0.00765 -0.03322 -0.02520 1.88837 A30 1.83034 0.00053 -0.00515 0.01967 0.01247 1.84281 A31 2.12520 0.00082 -0.00510 0.02207 0.01449 2.13969 A32 2.16152 -0.00111 0.01309 -0.02970 -0.01167 2.14985 A33 1.98570 0.00023 -0.00718 0.01015 0.00001 1.98570 A34 2.09444 0.00031 -0.01179 0.02604 0.01109 2.10553 A35 2.16385 -0.00039 0.00396 -0.02164 -0.01570 2.14815 A36 2.01981 0.00005 0.00899 -0.00381 0.00607 2.02589 A37 2.09505 0.00008 0.00155 -0.00360 -0.00375 2.09130 A38 2.04783 -0.00067 -0.00069 -0.00775 -0.00757 2.04026 A39 2.14017 0.00058 -0.00079 0.01086 0.01046 2.15064 A40 2.06943 0.00121 0.00369 0.00891 0.01199 2.08142 A41 2.04960 -0.00008 -0.00297 0.00281 0.00008 2.04969 A42 2.16414 -0.00114 -0.00065 -0.01167 -0.01212 2.15202 D1 -1.40450 0.00058 0.09825 0.20584 0.30656 -1.09794 D2 2.74307 0.00057 0.09940 0.25343 0.35633 3.09940 D3 0.73286 0.00059 0.10262 0.25236 0.35533 1.08820 D4 0.77340 0.00021 0.10004 0.20979 0.30838 1.08178 D5 -1.36222 0.00020 0.10119 0.25738 0.35815 -1.00407 D6 2.91076 0.00022 0.10441 0.25632 0.35715 -3.01527 D7 2.75345 0.00071 0.09597 0.22759 0.32397 3.07741 D8 0.61783 0.00071 0.09712 0.27518 0.37374 0.99157 D9 -1.39238 0.00072 0.10033 0.27412 0.37274 -1.01964 D10 1.79839 -0.00018 0.09163 -0.01391 0.06727 1.86567 D11 -2.38055 0.00039 0.08817 0.01383 0.09576 -2.28478 D12 -0.38877 0.00080 0.09107 0.03300 0.12016 -0.26861 D13 -0.38452 0.00025 0.09306 0.00282 0.09180 -0.29272 D14 1.71973 0.00081 0.08961 0.03056 0.12029 1.84002 D15 -2.57168 0.00122 0.09250 0.04973 0.14469 -2.42699 D16 -2.36844 -0.00039 0.09027 -0.02874 0.05544 -2.31301 D17 -0.26420 0.00018 0.08682 -0.00100 0.08393 -0.18027 D18 1.72758 0.00058 0.08972 0.01816 0.10832 1.83590 D19 1.90119 -0.00034 -0.03765 0.03878 -0.00161 1.89957 D20 -1.13020 0.00002 -0.04310 0.02515 -0.01760 -1.14780 D21 -2.25348 -0.00054 -0.03763 0.00375 -0.03755 -2.29102 D22 0.99832 -0.00018 -0.04308 -0.00988 -0.05353 0.94479 D23 -0.22449 -0.00020 -0.04152 0.01315 -0.02861 -0.25309 D24 3.02731 0.00016 -0.04696 -0.00048 -0.04459 2.98272 D25 0.18509 0.00013 -0.02104 -0.05564 -0.07345 0.11164 D26 -2.78942 0.00057 -0.02637 -0.07610 -0.09694 -2.88637 D27 -3.07402 -0.00027 -0.01568 -0.04133 -0.05695 -3.13097 D28 0.23464 0.00017 -0.02101 -0.06180 -0.08044 0.15420 D29 -1.79353 0.00028 0.12994 0.10138 0.22911 -1.56442 D30 2.33866 0.00127 0.13454 0.13545 0.27330 2.61196 D31 0.31228 0.00056 0.12555 0.10905 0.23240 0.54468 D32 1.25337 -0.00011 0.13494 0.11845 0.24860 1.50198 D33 -0.89762 0.00087 0.13954 0.15252 0.29279 -0.60483 D34 -2.92400 0.00017 0.13055 0.12611 0.25189 -2.67211 D35 2.86593 -0.00158 0.01294 -0.04762 -0.04189 2.82404 D36 -0.16266 -0.00123 0.00041 -0.05398 -0.05983 -0.22250 D37 -0.17530 -0.00114 0.00774 -0.06482 -0.06175 -0.23705 D38 3.07929 -0.00079 -0.00479 -0.07117 -0.07969 2.99960 D39 -0.93464 0.00116 -0.21694 -0.08576 -0.29993 -1.23457 D40 -3.04507 0.00036 -0.21668 -0.10827 -0.32429 2.91382 D41 1.25848 -0.00011 -0.21599 -0.12183 -0.33902 0.91946 D42 1.21181 0.00043 -0.22206 -0.09425 -0.31618 0.89563 D43 -0.89862 -0.00038 -0.22180 -0.11675 -0.34054 -1.23916 D44 -2.87826 -0.00085 -0.22111 -0.13032 -0.35527 3.04965 D45 -3.06770 0.00071 -0.21356 -0.07849 -0.28817 2.92731 D46 1.10505 -0.00009 -0.21331 -0.10099 -0.31254 0.79252 D47 -0.87458 -0.00056 -0.21261 -0.11456 -0.32727 -1.20185 D48 1.50816 -0.00028 -0.00107 -0.14153 -0.14145 1.36671 D49 -1.63756 -0.00115 0.00629 -0.12983 -0.12615 -1.76371 D50 -1.47831 0.00007 -0.00602 -0.16194 -0.16445 -1.64277 D51 1.65915 -0.00081 0.00134 -0.15024 -0.14916 1.50999 D52 -1.01407 -0.00055 0.02435 -0.04953 -0.03071 -1.04478 D53 2.14436 -0.00025 0.02046 -0.01764 -0.00145 2.14291 D54 2.02354 -0.00090 0.03568 -0.04502 -0.01539 2.00816 D55 -1.10120 -0.00060 0.03179 -0.01313 0.01387 -1.08733 D56 -0.01835 -0.00066 -0.01121 0.02017 0.00427 -0.01408 D57 3.12765 0.00028 -0.01908 0.00761 -0.01200 3.11565 D58 3.10547 -0.00099 -0.00711 -0.01366 -0.02711 3.07836 D59 -0.03171 -0.00006 -0.01497 -0.02623 -0.04338 -0.07509 Item Value Threshold Converged? Maximum Force 0.003880 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.843054 0.001800 NO RMS Displacement 0.193053 0.001200 NO Predicted change in Energy=-1.750948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225268 0.578095 -0.338251 2 6 0 1.324282 1.799891 -0.079990 3 6 0 -0.100723 1.471312 -0.408383 4 6 0 -0.194874 -1.330361 -0.498329 5 6 0 1.189185 -1.802898 -0.186978 6 6 0 1.892201 -0.644360 0.552898 7 1 0 -0.923390 1.516169 1.566237 8 1 0 2.179357 0.317831 -1.407652 9 1 0 1.653436 2.643072 -0.723310 10 6 0 -1.073210 1.314538 0.498859 11 6 0 -1.261440 -1.476523 0.298322 12 1 0 1.755115 -2.073449 -1.097903 13 1 0 2.828652 -1.026231 1.008798 14 6 0 -2.466505 -0.649965 0.099983 15 6 0 -2.380408 0.691632 0.186569 16 1 0 -1.268430 -2.127624 1.161840 17 1 0 -3.403207 -1.177701 -0.069012 18 1 0 -3.227101 1.356042 0.027457 19 1 0 -0.263020 -0.768109 -1.434207 20 1 0 -0.273666 1.274852 -1.464359 21 1 0 1.461294 2.155203 0.967707 22 1 0 3.273648 0.875633 -0.150093 23 1 0 1.254552 -0.338637 1.398242 24 1 0 1.178639 -2.718487 0.441517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539890 0.000000 3 C 2.492587 1.498814 0.000000 4 C 3.086247 3.504472 2.804697 0.000000 5 C 2.601054 3.606909 3.526094 1.495276 0.000000 6 C 1.549024 2.587942 3.061351 2.435478 1.543975 7 H 3.797513 2.800463 2.139607 3.591087 4.307313 8 H 1.101573 2.165719 2.743687 3.029914 2.639693 9 H 2.177014 1.110475 2.132902 4.388056 4.502203 10 C 3.481818 2.513683 1.339178 2.959957 3.912443 11 C 4.096805 4.190938 3.245986 1.339245 2.519444 12 H 2.798000 4.027968 4.060160 2.171204 1.106011 13 H 2.180017 3.381649 4.102116 3.391996 2.172774 14 C 4.869590 4.517106 3.217946 2.445654 3.843913 15 C 4.636871 3.876083 2.481699 3.055176 4.370836 16 H 4.666596 4.867204 4.096521 2.131739 2.822167 17 H 5.902122 5.587069 4.247217 3.240528 4.636254 18 H 5.519716 4.574236 3.158716 4.085047 5.434010 19 H 3.033968 3.308785 2.468534 1.093911 2.176067 20 H 2.828120 2.178436 1.087930 2.779668 3.639255 21 H 2.185509 1.114759 2.191170 4.128112 4.132058 22 H 1.105908 2.158517 3.436266 4.125327 3.394242 23 H 2.190455 2.600641 2.894232 2.584827 2.158994 24 H 3.545551 4.550706 4.462456 2.167197 1.110595 6 7 8 9 10 6 C 0.000000 7 H 3.690839 0.000000 8 H 2.202731 4.461734 0.000000 9 H 3.534532 3.626564 2.480254 0.000000 10 C 3.554414 1.096540 3.899666 3.270060 0.000000 11 C 3.271506 3.267735 4.239002 5.148911 2.804579 12 H 2.187746 5.211275 2.448294 4.732465 4.693349 13 H 1.109329 4.566438 2.840302 4.224347 4.578620 14 C 4.382177 3.036979 4.979319 5.338146 2.441238 15 C 4.491576 2.169389 4.844865 4.572514 1.481318 16 H 3.544075 3.682366 4.946694 5.903442 3.510860 17 H 5.358411 4.010047 5.932420 6.371503 3.458702 18 H 5.521317 2.774990 5.689218 5.102915 2.205264 19 H 2.934089 3.828405 2.673046 3.976723 2.954754 20 H 3.527559 3.108841 2.633709 2.476873 2.120158 21 H 2.862743 2.540338 3.087698 1.770444 2.711134 22 H 2.170938 4.579432 1.757859 2.465259 4.416894 23 H 1.102119 2.865652 3.026426 3.681124 2.993385 24 H 2.196265 4.859613 3.693250 5.507138 4.619459 11 12 13 14 15 11 C 0.000000 12 H 3.377183 0.000000 13 H 4.175690 2.585989 0.000000 14 C 1.474693 4.613384 5.385741 0.000000 15 C 2.442432 5.137907 5.546298 1.347142 0.000000 16 H 1.081502 3.775076 4.245300 2.178624 3.183686 17 H 2.193490 5.335660 6.326191 1.088337 2.146124 18 H 3.458412 6.152261 6.581063 2.146585 1.087955 19 H 2.121403 2.426908 3.948840 2.687572 3.039916 20 H 3.413620 3.932093 4.586487 3.310683 2.739356 21 H 4.588114 4.715355 3.463073 4.904030 4.184601 22 H 5.128424 3.449836 2.271152 5.944690 5.667058 23 H 2.972343 3.080726 1.761318 3.953311 3.967687 24 H 2.741708 1.765847 2.430655 4.205057 4.935659 16 17 18 19 20 16 H 0.000000 17 H 2.640951 0.000000 18 H 4.154412 2.541687 0.000000 19 H 3.098160 3.448522 3.928645 0.000000 20 H 4.411725 4.213792 3.309817 2.043211 0.000000 21 H 5.082489 5.987187 4.848069 4.157908 3.114490 22 H 5.601000 6.985926 6.520894 4.105954 3.803959 23 H 3.101903 4.954956 4.983593 3.241950 3.623987 24 H 2.618421 4.860862 6.015295 3.066056 4.657071 21 22 23 24 21 H 0.000000 22 H 2.484231 0.000000 23 H 2.539162 2.819315 0.000000 24 H 4.910156 4.201996 2.566081 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 -2.265903 -0.406039 -0.217933 2 6 0 -1.452043 -1.694513 0.002805 3 6 0 -0.026704 -1.484011 -0.410162 4 6 0 0.285729 1.300291 -0.538136 5 6 0 -1.035815 1.884871 -0.153900 6 6 0 -1.785243 0.791941 0.638388 7 1 0 0.902492 -1.580913 1.514708 8 1 0 -2.261220 -0.157907 -1.291187 9 1 0 -1.884169 -2.513014 -0.610774 10 6 0 1.006007 -1.399570 0.438233 11 6 0 1.404820 1.365798 0.194613 12 1 0 -1.630008 2.193615 -1.034168 13 1 0 -2.660255 1.251156 1.142458 14 6 0 2.526478 0.443561 -0.062446 15 6 0 2.338571 -0.886109 0.044615 16 1 0 1.513728 2.020336 1.048643 17 1 0 3.491028 0.892996 -0.290764 18 1 0 3.118832 -1.617610 -0.154741 19 1 0 0.254511 0.727753 -1.469729 20 1 0 0.100068 -1.309601 -1.476512 21 1 0 -1.556234 -2.030205 1.060700 22 1 0 -3.322078 -0.616904 0.033190 23 1 0 -1.126283 0.441902 1.449506 24 1 0 -0.915812 2.801078 0.462204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537975 1.2441305 0.8351801 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 301.6630763540 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.012449 -0.007990 0.018616 Ang= -2.72 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) = 0.513013721928E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288750 -0.003588898 0.005867156 2 6 -0.000929774 0.003681432 0.001977293 3 6 -0.002215989 0.001714440 0.005411101 4 6 -0.001356361 -0.006900874 -0.006364220 5 6 -0.000003662 0.000454171 0.001892705 6 6 0.007166869 0.000429957 -0.003030309 7 1 -0.000574004 0.001025186 -0.003210855 8 1 -0.000356117 -0.002730931 -0.001309811 9 1 0.001268750 0.000367049 0.000945654 10 6 -0.001333425 0.001041353 0.001760931 11 6 -0.000826460 0.000321269 -0.002791782 12 1 -0.001314482 -0.000321624 -0.000471298 13 1 -0.000979844 0.000508894 -0.001234416 14 6 -0.000401077 0.003399295 0.001780490 15 6 0.004413638 -0.003187965 -0.003459334 16 1 -0.000152914 -0.000681958 0.003364751 17 1 0.000736781 0.000947765 -0.000681633 18 1 0.000910671 -0.000607412 0.002430450 19 1 -0.000614258 0.000835189 0.000517242 20 1 -0.001375269 0.000493604 -0.002123873 21 1 -0.002632887 -0.001902433 -0.003506529 22 1 0.001044736 0.000004411 -0.000167164 23 1 -0.000942917 0.002515575 0.002606966 24 1 0.000756745 0.002182503 -0.000203516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007166869 RMS 0.002440861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005238146 RMS 0.001527058 Search for a local minimum. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.38D-04 DEPred=-1.75D-03 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.63D+00 DXMaxT set to 1.84D+00 ITU= 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00227 0.00769 0.01164 0.01190 Eigenvalues --- 0.01664 0.01832 0.01997 0.02162 0.02229 Eigenvalues --- 0.02490 0.02862 0.03274 0.04100 0.04213 Eigenvalues --- 0.04634 0.04822 0.05152 0.05514 0.05886 Eigenvalues --- 0.07310 0.08160 0.08551 0.08632 0.09126 Eigenvalues --- 0.09149 0.11071 0.11728 0.12492 0.12990 Eigenvalues --- 0.14816 0.15628 0.15944 0.15990 0.16000 Eigenvalues --- 0.16037 0.16119 0.18051 0.21669 0.21917 Eigenvalues --- 0.22066 0.22912 0.26169 0.27901 0.28086 Eigenvalues --- 0.28188 0.28552 0.30495 0.31650 0.32157 Eigenvalues --- 0.32352 0.32708 0.33151 0.33559 0.33941 Eigenvalues --- 0.34074 0.34416 0.35028 0.35161 0.35396 Eigenvalues --- 0.36211 0.37933 0.44106 0.57046 0.58584 Eigenvalues --- 0.63223 RFO step: Lambda=-9.56873389D-04 EMin= 1.12714455D-03 Quartic linear search produced a step of -0.42924. Iteration 1 RMS(Cart)= 0.07227237 RMS(Int)= 0.00249512 Iteration 2 RMS(Cart)= 0.00314268 RMS(Int)= 0.00084977 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00084976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90997 0.00524 0.00322 0.00649 0.01060 2.92057 R2 2.92723 -0.00474 -0.00584 -0.01028 -0.01604 2.91119 R3 2.08167 0.00193 0.00389 0.00375 0.00764 2.08931 R4 2.08986 0.00096 0.00112 0.00320 0.00432 2.09418 R5 2.83235 0.00037 0.00420 -0.00390 0.00028 2.83263 R6 2.09849 0.00011 -0.00395 0.00138 -0.00257 2.09592 R7 2.10659 -0.00423 -0.00536 -0.00537 -0.01073 2.09586 R8 2.53068 -0.00378 -0.00063 -0.00391 -0.00394 2.52674 R9 2.05589 0.00219 0.00000 0.00360 0.00359 2.05948 R10 2.82566 0.00132 -0.00174 0.00528 0.00322 2.82888 R11 2.53081 0.00080 -0.00043 0.00217 0.00114 2.53194 R12 2.06719 0.00003 0.00231 -0.00095 0.00136 2.06855 R13 2.91769 0.00335 -0.00440 0.00573 0.00204 2.91973 R14 2.09006 -0.00021 0.00493 -0.00300 0.00193 2.09198 R15 2.09872 -0.00192 0.00104 -0.00284 -0.00180 2.09692 R16 2.09633 -0.00151 0.00079 -0.00240 -0.00160 2.09473 R17 2.08270 0.00324 0.00370 0.00706 0.01075 2.09346 R18 2.07216 -0.00302 -0.00175 -0.00477 -0.00652 2.06564 R19 2.79929 -0.00277 -0.00318 -0.00974 -0.01312 2.78616 R20 2.78677 0.00042 0.00101 0.00217 0.00265 2.78942 R21 2.04374 0.00310 0.00450 0.00430 0.00880 2.05254 R22 2.54573 -0.00151 -0.00157 -0.00468 -0.00698 2.53875 R23 2.05666 -0.00099 -0.00061 -0.00125 -0.00186 2.05480 R24 2.05594 -0.00144 -0.00262 -0.00119 -0.00381 2.05212 A1 1.98654 0.00138 0.00510 -0.00236 0.00433 1.99086 A2 1.90275 0.00036 0.01101 -0.00205 0.00920 1.91195 A3 1.88879 0.00026 -0.00076 0.00431 0.00226 1.89105 A4 1.94237 -0.00155 -0.01007 -0.00717 -0.01769 1.92467 A5 1.89471 -0.00081 0.00366 0.00186 0.00513 1.89984 A6 1.84237 0.00033 -0.01014 0.00647 -0.00343 1.83894 A7 1.92367 -0.00001 -0.00100 -0.00224 0.00080 1.92448 A8 1.90907 -0.00017 0.00514 -0.00355 0.00037 1.90944 A9 1.91623 0.00067 0.00028 0.00374 0.00308 1.91931 A10 1.89794 0.00079 0.01506 0.00416 0.01814 1.91608 A11 1.97431 -0.00126 -0.01618 -0.00484 -0.02228 1.95202 A12 1.84006 0.00000 -0.00290 0.00290 0.00048 1.84054 A13 2.17445 0.00055 -0.01806 0.00249 -0.01521 2.15923 A14 1.98602 0.00045 0.01218 0.00012 0.01219 1.99821 A15 2.11880 -0.00106 0.00521 -0.00239 0.00267 2.12147 A16 2.18806 0.00027 0.00705 -0.00325 0.00318 2.19124 A17 1.98039 0.00054 -0.00018 0.00169 0.00162 1.98200 A18 2.11227 -0.00096 -0.00745 -0.00053 -0.00808 2.10419 A19 1.85888 0.00178 0.02961 0.00462 0.03774 1.89662 A20 1.95998 -0.00198 -0.01313 -0.01307 -0.02700 1.93298 A21 1.94935 0.00070 -0.00349 0.01396 0.00962 1.95897 A22 1.92330 0.00111 0.00597 -0.00659 -0.00094 1.92235 A23 1.93023 -0.00211 -0.01503 -0.00231 -0.01919 1.91104 A24 1.84344 0.00042 -0.00546 0.00299 -0.00190 1.84155 A25 1.99807 0.00125 0.01061 0.00205 0.01542 2.01348 A26 1.90348 -0.00016 -0.00738 0.00830 0.00038 1.90386 A27 1.92490 -0.00186 0.00015 -0.01261 -0.01319 1.91171 A28 1.89970 -0.00021 -0.01069 0.00281 -0.00960 1.89010 A29 1.88837 0.00063 0.01082 -0.00462 0.00641 1.89479 A30 1.84281 0.00030 -0.00535 0.00437 -0.00067 1.84214 A31 2.13969 0.00031 -0.00622 0.00446 -0.00135 2.13834 A32 2.14985 -0.00134 0.00501 -0.00645 -0.00219 2.14766 A33 1.98570 0.00096 0.00000 0.00318 0.00366 1.98937 A34 2.10553 -0.00122 -0.00476 0.00676 0.00171 2.10724 A35 2.14815 0.00139 0.00674 -0.00310 0.00353 2.15168 A36 2.02589 -0.00032 -0.00261 -0.00499 -0.00741 2.01847 A37 2.09130 0.00092 0.00161 0.00397 0.00552 2.09682 A38 2.04026 0.00010 0.00325 -0.00133 0.00199 2.04225 A39 2.15064 -0.00103 -0.00449 -0.00301 -0.00733 2.14331 A40 2.08142 0.00321 -0.00515 0.00706 0.00204 2.08347 A41 2.04969 -0.00207 -0.00004 -0.00409 -0.00429 2.04539 A42 2.15202 -0.00112 0.00520 -0.00279 0.00224 2.15425 D1 -1.09794 0.00028 -0.13159 0.01188 -0.12007 -1.21801 D2 3.09940 -0.00059 -0.15295 0.01034 -0.14318 2.95622 D3 1.08820 -0.00087 -0.15252 0.00678 -0.14569 0.94251 D4 1.08178 -0.00048 -0.13237 -0.00085 -0.13301 0.94877 D5 -1.00407 -0.00135 -0.15373 -0.00238 -0.15612 -1.16019 D6 -3.01527 -0.00163 -0.15330 -0.00595 -0.15863 3.10928 D7 3.07741 0.00023 -0.13906 0.00798 -0.13106 2.94636 D8 0.99157 -0.00064 -0.16042 0.00645 -0.15417 0.83740 D9 -1.01964 -0.00091 -0.15999 0.00288 -0.15668 -1.17631 D10 1.86567 -0.00063 -0.02888 0.02476 -0.00223 1.86344 D11 -2.28478 -0.00016 -0.04111 0.03611 -0.00369 -2.28847 D12 -0.26861 -0.00093 -0.05158 0.03909 -0.01158 -0.28019 D13 -0.29272 -0.00093 -0.03940 0.03495 -0.00378 -0.29650 D14 1.84002 -0.00046 -0.05163 0.04630 -0.00524 1.83478 D15 -2.42699 -0.00124 -0.06210 0.04928 -0.01313 -2.44012 D16 -2.31301 0.00001 -0.02380 0.03003 0.00720 -2.30580 D17 -0.18027 0.00048 -0.03602 0.04138 0.00575 -0.17452 D18 1.83590 -0.00029 -0.04650 0.04436 -0.00215 1.83376 D19 1.89957 -0.00078 0.00069 -0.00951 -0.00807 1.89151 D20 -1.14780 0.00004 0.00756 -0.01194 -0.00432 -1.15212 D21 -2.29102 -0.00050 0.01612 -0.01262 0.00432 -2.28670 D22 0.94479 0.00032 0.02298 -0.01506 0.00807 0.95286 D23 -0.25309 -0.00074 0.01228 -0.00921 0.00315 -0.24995 D24 2.98272 0.00009 0.01914 -0.01165 0.00689 2.98961 D25 0.11164 0.00169 0.03153 0.01333 0.04424 0.15588 D26 -2.88637 0.00227 0.04161 0.00237 0.04285 -2.84351 D27 -3.13097 0.00089 0.02444 0.01610 0.04062 -3.09035 D28 0.15420 0.00148 0.03453 0.00514 0.03924 0.19344 D29 -1.56442 0.00222 -0.09834 0.05278 -0.04493 -1.60935 D30 2.61196 0.00086 -0.11731 0.06556 -0.05193 2.56003 D31 0.54468 0.00118 -0.09975 0.06104 -0.03788 0.50680 D32 1.50198 -0.00021 -0.10671 0.02098 -0.08494 1.41703 D33 -0.60483 -0.00157 -0.12568 0.03376 -0.09194 -0.69677 D34 -2.67211 -0.00125 -0.10812 0.02924 -0.07789 -2.75000 D35 2.82404 -0.00419 0.01798 -0.04060 -0.02156 2.80248 D36 -0.22250 -0.00225 0.02568 -0.02297 0.00392 -0.21857 D37 -0.23705 -0.00166 0.02650 -0.00664 0.02061 -0.21643 D38 2.99960 0.00029 0.03421 0.01100 0.04610 3.04570 D39 -1.23457 0.00124 0.12874 -0.01642 0.11260 -1.12197 D40 2.91382 0.00075 0.13920 -0.03073 0.10876 3.02258 D41 0.91946 0.00017 0.14552 -0.03490 0.11117 1.03063 D42 0.89563 0.00058 0.13572 -0.03323 0.10273 0.99836 D43 -1.23916 0.00009 0.14617 -0.04755 0.09888 -1.14028 D44 3.04965 -0.00049 0.15250 -0.05172 0.10130 -3.13223 D45 2.92731 0.00051 0.12369 -0.03492 0.08861 3.01592 D46 0.79252 0.00001 0.13415 -0.04923 0.08477 0.87728 D47 -1.20185 -0.00057 0.14047 -0.05340 0.08718 -1.11467 D48 1.36671 0.00032 0.06071 -0.00857 0.05202 1.41874 D49 -1.76371 -0.00154 0.05415 -0.02620 0.02864 -1.73507 D50 -1.64277 0.00089 0.07059 -0.01884 0.05108 -1.59169 D51 1.50999 -0.00098 0.06403 -0.03647 0.02769 1.53769 D52 -1.04478 -0.00077 0.01318 -0.03475 -0.02019 -1.06498 D53 2.14291 -0.00039 0.00062 -0.02608 -0.02434 2.11857 D54 2.00816 -0.00248 0.00660 -0.05116 -0.04329 1.96487 D55 -1.08733 -0.00211 -0.00595 -0.04248 -0.04743 -1.13477 D56 -0.01408 -0.00108 -0.00183 0.00622 0.00540 -0.00868 D57 3.11565 0.00089 0.00515 0.02494 0.03028 -3.13725 D58 3.07836 -0.00145 0.01164 -0.00297 0.01007 3.08843 D59 -0.07509 0.00053 0.01862 0.01575 0.03495 -0.04014 Item Value Threshold Converged? Maximum Force 0.005238 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.254213 0.001800 NO RMS Displacement 0.072333 0.001200 NO Predicted change in Energy=-1.348640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195273 0.576239 -0.374294 2 6 0 1.309824 1.798290 -0.040925 3 6 0 -0.116827 1.521355 -0.408157 4 6 0 -0.187903 -1.359970 -0.483925 5 6 0 1.192343 -1.818283 -0.129209 6 6 0 1.948443 -0.644503 0.532414 7 1 0 -0.940645 1.472689 1.559833 8 1 0 2.058565 0.298946 -1.435805 9 1 0 1.676642 2.682747 -0.600674 10 6 0 -1.087238 1.314766 0.488189 11 6 0 -1.272482 -1.480163 0.293527 12 1 0 1.735384 -2.161751 -1.030681 13 1 0 2.921930 -1.022876 0.903746 14 6 0 -2.465838 -0.643882 0.058157 15 6 0 -2.379824 0.693978 0.145230 16 1 0 -1.301047 -2.099879 1.185085 17 1 0 -3.400241 -1.162232 -0.143198 18 1 0 -3.223312 1.359283 -0.013372 19 1 0 -0.234200 -0.795020 -1.420356 20 1 0 -0.293604 1.404403 -1.477176 21 1 0 1.416255 2.061971 1.031087 22 1 0 3.257235 0.880029 -0.284616 23 1 0 1.388936 -0.328532 1.434831 24 1 0 1.181988 -2.687676 0.560250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545498 0.000000 3 C 2.498038 1.498962 0.000000 4 C 3.072533 3.523357 2.883197 0.000000 5 C 2.607618 3.619558 3.597905 1.496981 0.000000 6 C 1.540538 2.589168 3.137029 2.471601 1.545054 7 H 3.791893 2.780836 2.134017 3.573167 4.270011 8 H 1.105615 2.180444 2.698643 2.950373 2.634424 9 H 2.181192 1.109116 2.145327 4.453507 4.551494 10 C 3.473353 2.501932 1.337091 2.984631 3.923476 11 C 4.086576 4.186695 3.291961 1.339847 2.523568 12 H 2.852881 4.103979 4.169351 2.154258 1.107030 13 H 2.172231 3.383824 4.174714 3.422035 2.165904 14 C 4.837527 4.497738 3.228552 2.448596 3.846636 15 C 4.606005 3.855861 2.472235 3.069048 4.375745 16 H 4.670924 4.849275 4.129664 2.138258 2.832606 17 H 5.863912 5.564159 4.248841 3.236404 4.639227 18 H 5.486756 4.554428 3.135662 4.102373 5.441356 19 H 2.979418 3.318448 2.530595 1.094631 2.179255 20 H 2.845473 2.188367 1.089830 2.939299 3.796150 21 H 2.188461 1.109083 2.171182 4.071642 4.056204 22 H 1.108194 2.166794 3.436692 4.114158 3.401297 23 H 2.177550 2.589882 3.014301 2.689221 2.168923 24 H 3.543059 4.527875 4.510063 2.174789 1.109642 6 7 8 9 10 6 C 0.000000 7 H 3.726247 0.000000 8 H 2.185431 4.398497 0.000000 9 H 3.525387 3.603084 2.554568 0.000000 10 C 3.613315 1.093092 3.824882 3.270479 0.000000 11 C 3.336128 3.230013 4.153516 5.179454 2.807816 12 H 2.188767 5.203945 2.514677 4.863899 4.728671 13 H 1.108481 4.645188 2.822430 4.188754 4.659472 14 C 4.439684 3.010169 4.857064 5.353565 2.433468 15 C 4.547014 2.163037 4.728110 4.578918 1.474373 16 H 3.619846 3.610203 4.889828 5.910082 3.491586 17 H 5.415987 3.986570 5.796934 6.384974 3.447340 18 H 5.573158 2.774600 5.571882 5.109407 2.194620 19 H 2.932558 3.810918 2.540427 4.051920 2.970086 20 H 3.641874 3.105921 2.599317 2.506849 2.121450 21 H 2.803016 2.486323 3.099415 1.765165 2.668433 22 H 2.169026 4.623357 1.760597 2.418254 4.434035 23 H 1.107809 2.947367 3.013749 3.646074 3.118974 24 H 2.182381 4.776335 3.697639 5.516690 4.601534 11 12 13 14 15 11 C 0.000000 12 H 3.356389 0.000000 13 H 4.263164 2.539081 0.000000 14 C 1.476097 4.597799 5.466872 0.000000 15 C 2.444398 5.145181 5.624191 1.343447 0.000000 16 H 1.086158 3.759436 4.367221 2.178676 3.170283 17 H 2.195260 5.306723 6.409786 1.087355 2.137746 18 H 3.458667 6.166138 6.654306 2.142791 1.085937 19 H 2.117746 2.428798 3.926133 2.681241 3.044975 20 H 3.523395 4.127179 4.679758 3.357278 2.736643 21 H 4.507772 4.710897 3.435047 4.831033 4.131146 22 H 5.140340 3.482107 2.268410 5.932399 5.656484 23 H 3.116404 3.091838 1.764719 4.105358 4.112439 24 H 2.748391 1.764626 2.432478 4.211392 4.928927 16 17 18 19 20 16 H 0.000000 17 H 2.655209 0.000000 18 H 4.134876 2.531046 0.000000 19 H 3.103086 3.433627 3.944036 0.000000 20 H 4.514705 4.244797 3.275355 2.200958 0.000000 21 H 4.972769 5.913803 4.807313 4.110470 3.106027 22 H 5.640728 6.965114 6.503903 4.035568 3.782278 23 H 3.230488 5.110915 5.120435 3.317269 3.783358 24 H 2.627049 4.880434 6.009458 3.083916 4.803498 21 22 23 24 21 H 0.000000 22 H 2.552893 0.000000 23 H 2.424512 2.812056 0.000000 24 H 4.778673 4.212953 2.524536 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 -2.229526 -0.444035 -0.272125 2 6 0 -1.409498 -1.715634 0.042761 3 6 0 0.012959 -1.537786 -0.395270 4 6 0 0.265083 1.331284 -0.528306 5 6 0 -1.064537 1.883828 -0.118722 6 6 0 -1.862162 0.772208 0.599113 7 1 0 0.930596 -1.511786 1.531202 8 1 0 -2.125800 -0.192946 -1.343843 9 1 0 -1.858437 -2.583088 -0.482705 10 6 0 1.036037 -1.380602 0.451145 11 6 0 1.390783 1.392975 0.195698 12 1 0 -1.626558 2.247624 -1.000368 13 1 0 -2.790661 1.218825 1.007958 14 6 0 2.515517 0.477330 -0.078942 15 6 0 2.348069 -0.850579 0.037111 16 1 0 1.501296 2.023478 1.073190 17 1 0 3.470651 0.930643 -0.333041 18 1 0 3.138662 -1.571693 -0.147865 19 1 0 0.230578 0.749853 -1.455109 20 1 0 0.145984 -1.449403 -1.473335 21 1 0 -1.481672 -1.954941 1.123311 22 1 0 -3.303341 -0.676738 -0.127684 23 1 0 -1.281919 0.434793 1.480425 24 1 0 -0.965740 2.761452 0.553081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279284 1.2430117 0.8287878 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 301.1263738035 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.002563 0.003236 -0.008509 Ang= 1.08 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) = 0.499831759984E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0014 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 -0.000174621 -0.000425342 0.000951953 2 6 0.000513546 0.000777839 -0.000254814 3 6 0.000593591 0.000302007 0.000961983 4 6 -0.000330759 -0.001514051 -0.000837147 5 6 -0.000153443 0.000055537 -0.000683335 6 6 0.001561677 -0.000305655 0.001338690 7 1 -0.000051814 0.000494680 -0.000882096 8 1 -0.000283972 -0.000237030 -0.000302065 9 1 0.000448645 -0.000099813 0.000106464 10 6 0.000447756 0.001618101 0.002133091 11 6 0.000845455 0.000886222 -0.001063357 12 1 0.000043365 -0.000236931 -0.000137568 13 1 -0.000512876 0.000203964 -0.000514251 14 6 -0.000866543 -0.001496720 0.000642765 15 6 0.000728101 -0.000529548 -0.001702819 16 1 -0.000107311 -0.000090427 0.000790500 17 1 0.000262935 -0.000095824 -0.000515672 18 1 -0.000527079 -0.000013425 0.000943374 19 1 -0.000282701 -0.000384581 0.000352122 20 1 -0.000412927 -0.000068893 -0.000582699 21 1 -0.000255995 -0.000517295 -0.000814276 22 1 -0.000429958 0.000125475 0.000043376 23 1 -0.000434833 0.000161889 0.000450240 24 1 -0.000620239 0.001389821 -0.000424458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133091 RMS 0.000723740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792851 RMS 0.000479769 Search for a local minimum. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.32D-03 DEPred=-1.35D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 3.1024D+00 1.7443D+00 Trust test= 9.77D-01 RLast= 5.81D-01 DXMaxT set to 1.84D+00 ITU= 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00283 0.00754 0.01159 0.01187 Eigenvalues --- 0.01664 0.01811 0.01971 0.02148 0.02202 Eigenvalues --- 0.02477 0.02878 0.03262 0.04116 0.04292 Eigenvalues --- 0.04613 0.04832 0.05127 0.05485 0.05813 Eigenvalues --- 0.07331 0.08163 0.08622 0.08946 0.09176 Eigenvalues --- 0.09257 0.10876 0.11420 0.12570 0.13046 Eigenvalues --- 0.14948 0.15584 0.15958 0.15980 0.15984 Eigenvalues --- 0.16041 0.16070 0.18084 0.21629 0.21804 Eigenvalues --- 0.22067 0.22677 0.26262 0.27589 0.28059 Eigenvalues --- 0.28100 0.28640 0.30428 0.31686 0.32078 Eigenvalues --- 0.32326 0.32673 0.32750 0.33428 0.33890 Eigenvalues --- 0.34149 0.34429 0.34985 0.35043 0.35458 Eigenvalues --- 0.36302 0.37764 0.44024 0.57012 0.58585 Eigenvalues --- 0.64211 RFO step: Lambda=-2.89217122D-04 EMin= 1.04658761D-03 Quartic linear search produced a step of 0.06414. Iteration 1 RMS(Cart)= 0.01674159 RMS(Int)= 0.00016068 Iteration 2 RMS(Cart)= 0.00021335 RMS(Int)= 0.00002665 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92057 0.00002 0.00068 -0.00181 -0.00116 2.91941 R2 2.91119 -0.00020 -0.00103 -0.00002 -0.00108 2.91011 R3 2.08931 0.00038 0.00049 0.00175 0.00224 2.09156 R4 2.09418 -0.00037 0.00028 -0.00089 -0.00061 2.09357 R5 2.83263 0.00001 0.00002 -0.00130 -0.00127 2.83136 R6 2.09592 0.00002 -0.00016 0.00081 0.00065 2.09657 R7 2.09586 -0.00093 -0.00069 -0.00162 -0.00231 2.09356 R8 2.52674 0.00032 -0.00025 0.00110 0.00087 2.52760 R9 2.05948 0.00065 0.00023 0.00247 0.00271 2.06219 R10 2.82888 -0.00079 0.00021 -0.00190 -0.00168 2.82720 R11 2.53194 -0.00082 0.00007 -0.00139 -0.00133 2.53062 R12 2.06855 -0.00049 0.00009 -0.00225 -0.00217 2.06639 R13 2.91973 0.00077 0.00013 0.00160 0.00170 2.92143 R14 2.09198 0.00021 0.00012 -0.00024 -0.00012 2.09187 R15 2.09692 -0.00135 -0.00012 -0.00435 -0.00447 2.09245 R16 2.09473 -0.00069 -0.00010 -0.00226 -0.00237 2.09236 R17 2.09346 0.00063 0.00069 0.00341 0.00410 2.09756 R18 2.06564 -0.00080 -0.00042 -0.00223 -0.00265 2.06300 R19 2.78616 0.00179 -0.00084 0.00445 0.00363 2.78979 R20 2.78942 -0.00047 0.00017 -0.00202 -0.00183 2.78759 R21 2.05254 0.00070 0.00056 0.00167 0.00223 2.05477 R22 2.53875 0.00153 -0.00045 0.00197 0.00156 2.54030 R23 2.05480 -0.00008 -0.00012 0.00008 -0.00004 2.05476 R24 2.05212 0.00026 -0.00024 0.00164 0.00140 2.05352 A1 1.99086 0.00069 0.00028 0.00683 0.00701 1.99788 A2 1.91195 -0.00007 0.00059 -0.00435 -0.00374 1.90821 A3 1.89105 -0.00048 0.00014 -0.00452 -0.00434 1.88671 A4 1.92467 -0.00041 -0.00113 -0.00075 -0.00185 1.92282 A5 1.89984 0.00002 0.00033 -0.00143 -0.00107 1.89877 A6 1.83894 0.00021 -0.00022 0.00398 0.00374 1.84267 A7 1.92448 -0.00042 0.00005 -0.00006 -0.00005 1.92442 A8 1.90944 0.00002 0.00002 -0.00440 -0.00436 1.90508 A9 1.91931 -0.00008 0.00020 -0.00126 -0.00106 1.91825 A10 1.91608 0.00061 0.00116 0.00200 0.00318 1.91926 A11 1.95202 -0.00011 -0.00143 0.00104 -0.00038 1.95164 A12 1.84054 0.00003 0.00003 0.00264 0.00266 1.84320 A13 2.15923 0.00002 -0.00098 0.00713 0.00617 2.16540 A14 1.99821 0.00026 0.00078 -0.00240 -0.00162 1.99659 A15 2.12147 -0.00033 0.00017 -0.00508 -0.00493 2.11655 A16 2.19124 -0.00061 0.00020 -0.01146 -0.01128 2.17997 A17 1.98200 0.00056 0.00010 0.00686 0.00695 1.98895 A18 2.10419 0.00001 -0.00052 0.00440 0.00386 2.10805 A19 1.89662 0.00093 0.00242 0.00418 0.00654 1.90315 A20 1.93298 -0.00029 -0.00173 0.00468 0.00292 1.93590 A21 1.95897 -0.00057 0.00062 -0.00950 -0.00885 1.95012 A22 1.92235 0.00023 -0.00006 0.00152 0.00147 1.92383 A23 1.91104 -0.00064 -0.00123 -0.00507 -0.00632 1.90472 A24 1.84155 0.00031 -0.00012 0.00410 0.00397 1.84552 A25 2.01348 -0.00055 0.00099 -0.00237 -0.00142 2.01207 A26 1.90386 0.00022 0.00002 -0.00124 -0.00121 1.90265 A27 1.91171 0.00007 -0.00085 0.00287 0.00201 1.91373 A28 1.89010 0.00003 -0.00062 -0.00250 -0.00311 1.88699 A29 1.89479 0.00024 0.00041 -0.00098 -0.00056 1.89423 A30 1.84214 0.00003 -0.00004 0.00485 0.00480 1.84694 A31 2.13834 0.00004 -0.00009 0.00302 0.00293 2.14127 A32 2.14766 -0.00072 -0.00014 -0.00843 -0.00857 2.13908 A33 1.98937 0.00062 0.00023 0.00518 0.00542 1.99478 A34 2.10724 -0.00023 0.00011 0.00744 0.00758 2.11482 A35 2.15168 0.00037 0.00023 -0.00309 -0.00289 2.14879 A36 2.01847 -0.00016 -0.00048 -0.00412 -0.00462 2.01385 A37 2.09682 -0.00035 0.00035 -0.00082 -0.00036 2.09646 A38 2.04225 0.00001 0.00013 -0.00140 -0.00134 2.04091 A39 2.14331 0.00035 -0.00047 0.00239 0.00186 2.14517 A40 2.08347 0.00101 0.00013 0.00664 0.00686 2.09033 A41 2.04539 -0.00036 -0.00028 -0.00186 -0.00222 2.04318 A42 2.15425 -0.00066 0.00014 -0.00491 -0.00485 2.14940 D1 -1.21801 0.00044 -0.00770 0.01364 0.00595 -1.21206 D2 2.95622 -0.00006 -0.00918 0.01400 0.00483 2.96105 D3 0.94251 -0.00005 -0.00934 0.01404 0.00470 0.94721 D4 0.94877 0.00035 -0.00853 0.01425 0.00571 0.95448 D5 -1.16019 -0.00015 -0.01001 0.01462 0.00459 -1.15559 D6 3.10928 -0.00014 -0.01017 0.01466 0.00446 3.11375 D7 2.94636 0.00030 -0.00841 0.01423 0.00584 2.95220 D8 0.83740 -0.00020 -0.00989 0.01460 0.00472 0.84213 D9 -1.17631 -0.00019 -0.01005 0.01464 0.00459 -1.17172 D10 1.86344 0.00021 -0.00014 -0.00496 -0.00513 1.85830 D11 -2.28847 0.00004 -0.00024 -0.01088 -0.01113 -2.29960 D12 -0.28019 0.00024 -0.00074 -0.00420 -0.00495 -0.28514 D13 -0.29650 0.00012 -0.00024 -0.00368 -0.00394 -0.30043 D14 1.83478 -0.00006 -0.00034 -0.00961 -0.00993 1.82485 D15 -2.44012 0.00014 -0.00084 -0.00293 -0.00376 -2.44388 D16 -2.30580 0.00008 0.00046 -0.00723 -0.00679 -2.31260 D17 -0.17452 -0.00010 0.00037 -0.01315 -0.01279 -0.18731 D18 1.83376 0.00010 -0.00014 -0.00648 -0.00661 1.82714 D19 1.89151 -0.00061 -0.00052 0.02080 0.02028 1.91178 D20 -1.15212 -0.00011 -0.00028 0.02517 0.02488 -1.12724 D21 -2.28670 -0.00047 0.00028 0.01659 0.01686 -2.26984 D22 0.95286 0.00003 0.00052 0.02096 0.02147 0.97433 D23 -0.24995 -0.00012 0.00020 0.02174 0.02194 -0.22801 D24 2.98961 0.00038 0.00044 0.02610 0.02654 3.01616 D25 0.15588 0.00045 0.00284 0.00576 0.00860 0.16448 D26 -2.84351 0.00096 0.00275 0.00744 0.01016 -2.83336 D27 -3.09035 -0.00006 0.00261 0.00131 0.00393 -3.08643 D28 0.19344 0.00046 0.00252 0.00298 0.00548 0.19892 D29 -1.60935 0.00082 -0.00288 0.02059 0.01773 -1.59162 D30 2.56003 0.00012 -0.00333 0.01309 0.00978 2.56981 D31 0.50680 0.00029 -0.00243 0.01096 0.00855 0.51535 D32 1.41703 0.00049 -0.00545 0.01899 0.01356 1.43059 D33 -0.69677 -0.00022 -0.00590 0.01150 0.00561 -0.69117 D34 -2.75000 -0.00005 -0.00500 0.00936 0.00438 -2.74562 D35 2.80248 -0.00050 -0.00138 -0.00149 -0.00285 2.79963 D36 -0.21857 -0.00030 0.00025 -0.00359 -0.00331 -0.22189 D37 -0.21643 -0.00017 0.00132 0.00016 0.00150 -0.21493 D38 3.04570 0.00003 0.00296 -0.00193 0.00104 3.04674 D39 -1.12197 -0.00016 0.00722 0.00856 0.01579 -1.10618 D40 3.02258 -0.00009 0.00698 0.01376 0.02073 3.04331 D41 1.03063 -0.00027 0.00713 0.00987 0.01699 1.04762 D42 0.99836 0.00022 0.00659 0.01793 0.02454 1.02290 D43 -1.14028 0.00029 0.00634 0.02313 0.02948 -1.11080 D44 -3.13223 0.00011 0.00650 0.01924 0.02574 -3.10649 D45 3.01592 0.00035 0.00568 0.02081 0.02653 3.04244 D46 0.87728 0.00042 0.00544 0.02602 0.03147 0.90875 D47 -1.11467 0.00025 0.00559 0.02212 0.02772 -1.08694 D48 1.41874 -0.00054 0.00334 -0.04049 -0.03712 1.38161 D49 -1.73507 -0.00105 0.00184 -0.05118 -0.04932 -1.78439 D50 -1.59169 -0.00004 0.00328 -0.03890 -0.03562 -1.62730 D51 1.53769 -0.00055 0.00178 -0.04959 -0.04781 1.48988 D52 -1.06498 -0.00015 -0.00130 -0.02359 -0.02489 -1.08986 D53 2.11857 -0.00042 -0.00156 -0.02780 -0.02935 2.08922 D54 1.96487 -0.00031 -0.00278 -0.02166 -0.02442 1.94045 D55 -1.13477 -0.00058 -0.00304 -0.02587 -0.02889 -1.16365 D56 -0.00868 -0.00054 0.00035 0.00249 0.00286 -0.00582 D57 -3.13725 0.00000 0.00194 0.01385 0.01581 -3.12145 D58 3.08843 -0.00027 0.00065 0.00685 0.00752 3.09596 D59 -0.04014 0.00027 0.00224 0.01822 0.02047 -0.01967 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.091864 0.001800 NO RMS Displacement 0.016765 0.001200 NO Predicted change in Energy=-1.520724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192356 0.575132 -0.369507 2 6 0 1.307359 1.797068 -0.037360 3 6 0 -0.119780 1.517427 -0.397841 4 6 0 -0.183087 -1.363806 -0.502493 5 6 0 1.193054 -1.820923 -0.134291 6 6 0 1.952092 -0.650299 0.531649 7 1 0 -0.961223 1.521302 1.564273 8 1 0 2.053383 0.300199 -1.432574 9 1 0 1.675430 2.677626 -0.603078 10 6 0 -1.096601 1.334158 0.497297 11 6 0 -1.261866 -1.470308 0.283763 12 1 0 1.743658 -2.175724 -1.026664 13 1 0 2.927985 -1.031894 0.889382 14 6 0 -2.459776 -0.641019 0.052896 15 6 0 -2.382665 0.697468 0.150732 16 1 0 -1.282407 -2.078246 1.185037 17 1 0 -3.388607 -1.165376 -0.158327 18 1 0 -3.236975 1.353883 0.008812 19 1 0 -0.230485 -0.813281 -1.446095 20 1 0 -0.294940 1.372156 -1.465113 21 1 0 1.417369 2.062870 1.032503 22 1 0 3.252645 0.883014 -0.277998 23 1 0 1.396076 -0.341372 1.441300 24 1 0 1.166661 -2.680128 0.563658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544885 0.000000 3 C 2.496938 1.498289 0.000000 4 C 3.069185 3.525465 2.883829 0.000000 5 C 2.606724 3.621093 3.596884 1.496092 0.000000 6 C 1.539964 2.594042 3.139369 2.477404 1.545954 7 H 3.818352 2.790652 2.134932 3.633300 4.323944 8 H 1.106803 2.178025 2.697212 2.938667 2.631514 9 H 2.177670 1.109457 2.147315 4.449424 4.548558 10 C 3.484927 2.505826 1.337550 3.018791 3.949172 11 C 4.067215 4.168906 3.270399 1.339144 2.514822 12 H 2.863633 4.117300 4.184159 2.155530 1.106969 13 H 2.169904 3.389441 4.176704 3.424361 2.163437 14 C 4.826984 4.488175 3.215219 2.452385 3.843224 15 C 4.606130 3.854967 2.468586 3.084428 4.382840 16 H 4.640151 4.818630 4.097081 2.136981 2.816869 17 H 5.849881 5.553629 4.235567 3.230044 4.628383 18 H 5.497928 4.566126 3.147859 4.119891 5.452066 19 H 2.992806 3.341170 2.557986 1.093485 2.182346 20 H 2.832356 2.187782 1.091262 2.902523 3.765762 21 H 2.186230 1.107862 2.169382 4.081639 4.061474 22 H 1.107870 2.162762 3.433670 4.111308 3.402035 23 H 2.180152 2.601389 3.022481 2.705080 2.170892 24 H 3.538300 4.519547 4.494317 2.165918 1.107277 6 7 8 9 10 6 C 0.000000 7 H 3.777508 0.000000 8 H 2.184463 4.422673 0.000000 9 H 3.526929 3.603670 2.546187 0.000000 10 C 3.637826 1.091691 3.836128 3.271068 0.000000 11 C 3.326167 3.268000 4.131754 5.159414 2.817435 12 H 2.190595 5.262826 2.528021 4.872277 4.765376 13 H 1.107229 4.701088 2.816183 4.190092 4.685001 14 C 4.437777 3.034066 4.843667 5.342624 2.440709 15 C 4.555402 2.167325 4.726860 4.577924 1.476293 16 H 3.595543 3.633693 4.861727 5.879155 3.485974 17 H 5.409661 4.009711 5.778137 6.372671 3.454099 18 H 5.587174 2.761618 5.583523 5.124298 2.195496 19 H 2.949860 3.878991 2.540880 4.065664 3.022983 20 H 3.623055 3.105376 2.581622 2.515892 2.120178 21 H 2.810350 2.496753 3.096470 1.766251 2.671613 22 H 2.167490 4.643065 1.763789 2.411205 4.440783 23 H 1.109979 3.006914 3.017088 3.656756 3.148330 24 H 2.176725 4.814679 3.695074 5.506872 4.608824 11 12 13 14 15 11 C 0.000000 12 H 3.353805 0.000000 13 H 4.256035 2.526304 0.000000 14 C 1.475129 4.603219 5.466302 0.000000 15 C 2.444000 5.164110 5.633764 1.344271 0.000000 16 H 1.087338 3.749426 4.348525 2.175675 3.159895 17 H 2.193502 5.302353 6.404283 1.087332 2.139538 18 H 3.457269 6.191691 6.668888 2.141405 1.086677 19 H 2.118453 2.435038 3.934231 2.691911 3.076378 20 H 3.474639 4.115285 4.659437 3.323212 2.724840 21 H 4.496916 4.723591 3.446739 4.827307 4.133050 22 H 5.121963 3.491909 2.266066 5.921479 5.654640 23 H 3.111116 3.094594 1.768667 4.109141 4.125970 24 H 2.727591 1.765354 2.434139 4.191645 4.916948 16 17 18 19 20 16 H 0.000000 17 H 2.659706 0.000000 18 H 4.121086 2.529346 0.000000 19 H 3.103149 3.428710 3.981500 0.000000 20 H 4.461352 4.209220 3.290647 2.186471 0.000000 21 H 4.945796 5.910757 4.818041 4.138975 3.105989 22 H 5.610368 6.951003 6.512997 4.046487 3.772778 23 H 3.202604 5.111846 5.137223 3.347453 3.773982 24 H 2.597366 4.854503 5.997759 3.078350 4.761638 21 22 23 24 21 H 0.000000 22 H 2.545134 0.000000 23 H 2.438841 2.811041 0.000000 24 H 4.772704 4.213751 2.508519 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 -2.220687 -0.464765 -0.271424 2 6 0 -1.387067 -1.729338 0.032885 3 6 0 0.034400 -1.529490 -0.396488 4 6 0 0.245291 1.343232 -0.535992 5 6 0 -1.085910 1.876401 -0.109464 6 6 0 -1.873829 0.753808 0.603938 7 1 0 0.965566 -1.561388 1.524410 8 1 0 -2.117361 -0.206841 -1.342784 9 1 0 -1.827406 -2.593818 -0.505327 10 6 0 1.060471 -1.390966 0.450288 11 6 0 1.363890 1.398712 0.198151 12 1 0 -1.658195 2.252404 -0.979230 13 1 0 -2.810279 1.190087 1.002284 14 6 0 2.504030 0.504627 -0.078794 15 6 0 2.360787 -0.826931 0.037390 16 1 0 1.458865 2.012442 1.090687 17 1 0 3.448406 0.976752 -0.338686 18 1 0 3.171520 -1.529266 -0.136694 19 1 0 0.219141 0.782835 -1.474597 20 1 0 0.166755 -1.403007 -1.472284 21 1 0 -1.460701 -1.979635 1.109588 22 1 0 -3.290337 -0.714742 -0.127418 23 1 0 -1.292905 0.423472 1.490200 24 1 0 -0.981323 2.738962 0.576913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9220591 1.2440168 0.8287106 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 301.0529468137 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002567 0.000016 -0.005544 Ang= -0.70 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) = 0.497801260096E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0014 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 -0.000047996 -0.000578040 0.000127143 2 6 0.000228784 0.000737557 -0.000098715 3 6 0.000119683 -0.000212206 0.000414091 4 6 -0.000234277 -0.000324313 -0.000733829 5 6 0.000501796 0.000516796 -0.000678399 6 6 -0.000005312 0.000071407 0.001124177 7 1 -0.000186233 0.000418713 -0.000612216 8 1 0.000111526 -0.000229549 0.000096530 9 1 0.000043245 0.000029647 0.000269947 10 6 -0.000138524 0.000078155 0.000825157 11 6 -0.000014393 0.000242207 -0.000380396 12 1 -0.000016969 -0.000017114 -0.000064128 13 1 -0.000086942 0.000147840 0.000068108 14 6 -0.000195141 0.000189547 0.000075237 15 6 0.000564810 -0.000609893 -0.000476156 16 1 -0.000053068 0.000095853 0.000634399 17 1 0.000107882 0.000135402 -0.000215083 18 1 -0.000119535 -0.000026844 0.000507195 19 1 -0.000223708 -0.000219419 0.000161618 20 1 -0.000233265 0.000024082 -0.000175644 21 1 -0.000231298 -0.000169689 -0.000242046 22 1 -0.000071158 -0.000048782 -0.000188323 23 1 0.000247211 -0.000025921 -0.000583502 24 1 -0.000067117 -0.000225437 0.000144834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124177 RMS 0.000342627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609240 RMS 0.000196703 Search for a local minimum. Step number 16 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 15 16 DE= -2.03D-04 DEPred=-1.52D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.1024D+00 4.4798D-01 Trust test= 1.34D+00 RLast= 1.49D-01 DXMaxT set to 1.84D+00 ITU= 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00261 0.00514 0.01034 0.01167 Eigenvalues --- 0.01657 0.01773 0.01912 0.02127 0.02274 Eigenvalues --- 0.02479 0.02872 0.03262 0.04077 0.04269 Eigenvalues --- 0.04614 0.04849 0.05110 0.05463 0.05794 Eigenvalues --- 0.07349 0.07998 0.08651 0.08971 0.09191 Eigenvalues --- 0.09368 0.10836 0.11264 0.12557 0.13003 Eigenvalues --- 0.14979 0.15550 0.15879 0.15959 0.15999 Eigenvalues --- 0.16046 0.16061 0.17984 0.21437 0.21751 Eigenvalues --- 0.22081 0.22697 0.26193 0.27616 0.28050 Eigenvalues --- 0.28269 0.29049 0.30453 0.31742 0.32148 Eigenvalues --- 0.32491 0.32563 0.33093 0.33396 0.33842 Eigenvalues --- 0.34268 0.34711 0.34911 0.35034 0.35454 Eigenvalues --- 0.36496 0.37954 0.43939 0.57244 0.58689 Eigenvalues --- 0.65751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.56330249D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55548 -0.55548 Iteration 1 RMS(Cart)= 0.04149148 RMS(Int)= 0.00084099 Iteration 2 RMS(Cart)= 0.00115983 RMS(Int)= 0.00013617 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00013617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91941 0.00059 -0.00064 0.00194 0.00120 2.92062 R2 2.91011 -0.00029 -0.00060 -0.00647 -0.00710 2.90301 R3 2.09156 -0.00005 0.00125 0.00234 0.00359 2.09514 R4 2.09357 -0.00010 -0.00034 0.00066 0.00032 2.09389 R5 2.83136 0.00012 -0.00071 -0.00027 -0.00094 2.83042 R6 2.09657 -0.00010 0.00036 -0.00082 -0.00046 2.09611 R7 2.09356 -0.00030 -0.00128 -0.00358 -0.00486 2.08870 R8 2.52760 -0.00003 0.00048 -0.00059 -0.00015 2.52745 R9 2.06219 0.00021 0.00150 0.00167 0.00318 2.06536 R10 2.82720 0.00037 -0.00093 0.00303 0.00211 2.82931 R11 2.53062 0.00020 -0.00074 0.00048 -0.00021 2.53041 R12 2.06639 -0.00024 -0.00120 -0.00060 -0.00180 2.06459 R13 2.92143 0.00029 0.00094 -0.00269 -0.00185 2.91958 R14 2.09187 0.00005 -0.00006 -0.00005 -0.00011 2.09175 R15 2.09245 0.00027 -0.00248 -0.00047 -0.00295 2.08950 R16 2.09236 -0.00011 -0.00131 -0.00109 -0.00241 2.08995 R17 2.09756 -0.00061 0.00228 0.00110 0.00338 2.10094 R18 2.06300 -0.00055 -0.00147 -0.00381 -0.00528 2.05772 R19 2.78979 -0.00004 0.00202 -0.00351 -0.00143 2.78836 R20 2.78759 -0.00011 -0.00102 0.00115 0.00018 2.78777 R21 2.05477 0.00047 0.00124 0.00407 0.00531 2.06008 R22 2.54030 -0.00031 0.00087 -0.00110 -0.00013 2.54017 R23 2.05476 -0.00012 -0.00002 -0.00049 -0.00051 2.05425 R24 2.05352 0.00001 0.00078 0.00001 0.00079 2.05431 A1 1.99788 0.00009 0.00390 -0.00589 -0.00200 1.99588 A2 1.90821 0.00022 -0.00208 0.00160 -0.00064 1.90757 A3 1.88671 -0.00009 -0.00241 0.00324 0.00096 1.88767 A4 1.92282 -0.00023 -0.00103 -0.00508 -0.00609 1.91673 A5 1.89877 0.00004 -0.00059 0.00820 0.00759 1.90636 A6 1.84267 -0.00005 0.00207 -0.00152 0.00057 1.84324 A7 1.92442 -0.00006 -0.00003 -0.00811 -0.00867 1.91575 A8 1.90508 0.00010 -0.00242 0.00151 -0.00079 1.90429 A9 1.91825 0.00003 -0.00059 0.00270 0.00225 1.92051 A10 1.91926 0.00014 0.00177 0.01105 0.01296 1.93222 A11 1.95164 -0.00017 -0.00021 -0.00645 -0.00650 1.94514 A12 1.84320 -0.00004 0.00148 -0.00005 0.00137 1.84457 A13 2.16540 0.00004 0.00343 -0.00419 -0.00059 2.16481 A14 1.99659 0.00017 -0.00090 0.00452 0.00352 2.00011 A15 2.11655 -0.00020 -0.00274 -0.00016 -0.00298 2.11357 A16 2.17997 -0.00022 -0.00626 0.00189 -0.00466 2.17531 A17 1.98895 0.00033 0.00386 0.00009 0.00394 1.99289 A18 2.10805 -0.00012 0.00214 -0.00407 -0.00188 2.10617 A19 1.90315 0.00018 0.00363 -0.01240 -0.00943 1.89372 A20 1.93590 -0.00004 0.00162 0.00127 0.00316 1.93907 A21 1.95012 -0.00014 -0.00491 0.00652 0.00167 1.95179 A22 1.92383 0.00017 0.00082 0.00703 0.00796 1.93178 A23 1.90472 -0.00020 -0.00351 -0.00209 -0.00535 1.89937 A24 1.84552 0.00003 0.00221 0.00028 0.00241 1.84793 A25 2.01207 -0.00040 -0.00079 -0.01983 -0.02104 1.99102 A26 1.90265 0.00007 -0.00067 0.00930 0.00867 1.91132 A27 1.91373 0.00003 0.00112 0.00123 0.00248 1.91621 A28 1.88699 0.00017 -0.00173 0.00560 0.00417 1.89116 A29 1.89423 0.00020 -0.00031 0.00388 0.00351 1.89774 A30 1.84694 -0.00005 0.00267 0.00154 0.00410 1.85104 A31 2.14127 0.00006 0.00163 0.00007 0.00171 2.14298 A32 2.13908 -0.00029 -0.00476 -0.00082 -0.00560 2.13349 A33 1.99478 0.00024 0.00301 0.00196 0.00494 1.99973 A34 2.11482 -0.00008 0.00421 -0.00030 0.00412 2.11894 A35 2.14879 0.00025 -0.00160 0.00227 0.00055 2.14935 A36 2.01385 -0.00019 -0.00257 -0.00327 -0.00599 2.00786 A37 2.09646 -0.00011 -0.00020 0.00117 0.00094 2.09740 A38 2.04091 0.00014 -0.00074 0.00123 0.00050 2.04141 A39 2.14517 -0.00003 0.00103 -0.00245 -0.00141 2.14375 A40 2.09033 0.00041 0.00381 0.00567 0.00937 2.09970 A41 2.04318 -0.00021 -0.00123 -0.00415 -0.00548 2.03770 A42 2.14940 -0.00020 -0.00269 -0.00191 -0.00470 2.14470 D1 -1.21206 0.00016 0.00330 0.01971 0.02301 -1.18905 D2 2.96105 -0.00004 0.00268 0.01017 0.01294 2.97399 D3 0.94721 -0.00007 0.00261 0.00787 0.01049 0.95769 D4 0.95448 0.00010 0.00317 0.00995 0.01304 0.96752 D5 -1.15559 -0.00010 0.00255 0.00041 0.00297 -1.15262 D6 3.11375 -0.00013 0.00248 -0.00189 0.00052 3.11427 D7 2.95220 0.00011 0.00324 0.01072 0.01389 2.96609 D8 0.84213 -0.00009 0.00262 0.00118 0.00382 0.84595 D9 -1.17172 -0.00012 0.00255 -0.00112 0.00137 -1.17035 D10 1.85830 0.00011 -0.00285 0.04915 0.04601 1.90431 D11 -2.29960 0.00012 -0.00618 0.04978 0.04337 -2.25623 D12 -0.28514 0.00011 -0.00275 0.05749 0.05460 -0.23054 D13 -0.30043 -0.00006 -0.00219 0.05543 0.05310 -0.24733 D14 1.82485 -0.00006 -0.00552 0.05606 0.05046 1.87531 D15 -2.44388 -0.00007 -0.00209 0.06377 0.06169 -2.38218 D16 -2.31260 0.00009 -0.00377 0.05539 0.05150 -2.26109 D17 -0.18731 0.00010 -0.00710 0.05603 0.04886 -0.13845 D18 1.82714 0.00009 -0.00367 0.06374 0.06009 1.88723 D19 1.91178 -0.00012 0.01126 -0.00097 0.01037 1.92215 D20 -1.12724 -0.00007 0.01382 -0.00287 0.01108 -1.11616 D21 -2.26984 0.00006 0.00937 0.00281 0.01211 -2.25773 D22 0.97433 0.00011 0.01193 0.00091 0.01281 0.98714 D23 -0.22801 0.00000 0.01219 0.00581 0.01802 -0.20999 D24 3.01616 0.00004 0.01474 0.00391 0.01872 3.03488 D25 0.16448 0.00017 0.00478 0.01703 0.02193 0.18641 D26 -2.83336 0.00012 0.00564 0.00613 0.01190 -2.82145 D27 -3.08643 0.00014 0.00218 0.01930 0.02155 -3.06487 D28 0.19892 0.00009 0.00305 0.00839 0.01153 0.21045 D29 -1.59162 0.00044 0.00985 0.09123 0.10102 -1.49059 D30 2.56981 0.00014 0.00543 0.08985 0.09533 2.66514 D31 0.51535 0.00022 0.00475 0.08449 0.08915 0.60450 D32 1.43059 0.00028 0.00753 0.07096 0.07835 1.50894 D33 -0.69117 -0.00002 0.00311 0.06958 0.07265 -0.61851 D34 -2.74562 0.00006 0.00243 0.06421 0.06647 -2.67915 D35 2.79963 -0.00023 -0.00158 -0.01512 -0.01693 2.78270 D36 -0.22189 -0.00002 -0.00184 -0.00141 -0.00341 -0.22530 D37 -0.21493 -0.00009 0.00083 0.00615 0.00678 -0.20815 D38 3.04674 0.00012 0.00058 0.01986 0.02030 3.06704 D39 -1.10618 -0.00015 0.00877 -0.07683 -0.06811 -1.17428 D40 3.04331 -0.00010 0.01152 -0.07962 -0.06815 2.97516 D41 1.04762 -0.00023 0.00944 -0.08630 -0.07696 0.97066 D42 1.02290 0.00003 0.01363 -0.07884 -0.06529 0.95761 D43 -1.11080 0.00008 0.01638 -0.08163 -0.06533 -1.17613 D44 -3.10649 -0.00006 0.01430 -0.08831 -0.07414 3.10256 D45 3.04244 0.00004 0.01474 -0.07575 -0.06101 2.98144 D46 0.90875 0.00009 0.01748 -0.07854 -0.06105 0.84770 D47 -1.08694 -0.00004 0.01540 -0.08522 -0.06986 -1.15680 D48 1.38161 -0.00020 -0.02062 -0.01805 -0.03852 1.34309 D49 -1.78439 -0.00039 -0.02740 -0.03547 -0.06282 -1.84721 D50 -1.62730 -0.00023 -0.01978 -0.02799 -0.04762 -1.67492 D51 1.48988 -0.00042 -0.02656 -0.04541 -0.07192 1.41796 D52 -1.08986 -0.00012 -0.01382 -0.03138 -0.04541 -1.13527 D53 2.08922 -0.00015 -0.01631 -0.02988 -0.04625 2.04297 D54 1.94045 -0.00029 -0.01356 -0.04375 -0.05753 1.88292 D55 -1.16365 -0.00032 -0.01605 -0.04224 -0.05838 -1.22203 D56 -0.00582 -0.00014 0.00159 0.00105 0.00266 -0.00316 D57 -3.12145 0.00005 0.00878 0.01960 0.02849 -3.09296 D58 3.09596 -0.00011 0.00418 -0.00046 0.00360 3.09956 D59 -0.01967 0.00008 0.01137 0.01809 0.02944 0.00977 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.185695 0.001800 NO RMS Displacement 0.041577 0.001200 NO Predicted change in Energy=-1.647285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186560 0.563587 -0.353469 2 6 0 1.311694 1.798210 -0.038893 3 6 0 -0.114523 1.512677 -0.396329 4 6 0 -0.180906 -1.389241 -0.532683 5 6 0 1.206566 -1.821879 -0.172997 6 6 0 1.914153 -0.651655 0.545921 7 1 0 -0.969245 1.589646 1.556929 8 1 0 2.053033 0.281405 -1.417314 9 1 0 1.692781 2.668605 -0.611208 10 6 0 -1.094154 1.356214 0.500705 11 6 0 -1.237362 -1.462247 0.286818 12 1 0 1.774104 -2.128620 -1.072473 13 1 0 2.868581 -1.024578 0.962014 14 6 0 -2.441148 -0.639015 0.064394 15 6 0 -2.372039 0.699689 0.164268 16 1 0 -1.231080 -2.028230 1.218506 17 1 0 -3.368143 -1.167392 -0.143461 18 1 0 -3.239466 1.345397 0.052900 19 1 0 -0.253111 -0.867818 -1.490038 20 1 0 -0.290492 1.337659 -1.460721 21 1 0 1.414013 2.073264 1.026727 22 1 0 3.249750 0.859606 -0.254707 23 1 0 1.297810 -0.343613 1.418422 24 1 0 1.202281 -2.701745 0.496648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545523 0.000000 3 C 2.489497 1.497794 0.000000 4 C 3.074175 3.554086 2.905879 0.000000 5 C 2.585229 3.624097 3.593663 1.497206 0.000000 6 C 1.536204 2.589750 3.112507 2.469148 1.544974 7 H 3.829037 2.791564 2.133469 3.723133 4.400602 8 H 1.108703 2.179524 2.693834 2.926451 2.586240 9 H 2.177464 1.109216 2.156082 4.470233 4.537938 10 C 3.481517 2.504922 1.337471 3.072367 3.980887 11 C 4.029542 4.151427 3.252327 1.339033 2.512677 12 H 2.816924 4.086820 4.157298 2.158731 1.106909 13 H 2.172077 3.375477 4.145079 3.415622 2.164771 14 C 4.799640 4.475998 3.202379 2.455205 3.842048 15 C 4.589924 3.849405 2.464062 3.106515 4.390725 16 H 4.568248 4.763234 4.048756 2.139588 2.814423 17 H 5.821951 5.541354 4.222885 3.218569 4.621383 18 H 5.497102 4.574552 3.161496 4.144387 5.463503 19 H 3.048394 3.414988 2.623388 1.092532 2.185289 20 H 2.821521 2.191050 1.092943 2.882577 3.725868 21 H 2.186526 1.105292 2.162353 4.118794 4.080993 22 H 1.108040 2.164165 3.429999 4.111445 3.372186 23 H 2.180020 2.590630 2.955304 2.662095 2.173984 24 H 3.514811 4.533031 4.504746 2.166886 1.105716 6 7 8 9 10 6 C 0.000000 7 H 3.789400 0.000000 8 H 2.178115 4.437542 0.000000 9 H 3.523079 3.598798 2.545253 0.000000 10 C 3.617112 1.088899 3.839115 3.275016 0.000000 11 C 3.264389 3.316492 4.095251 5.143551 2.830191 12 H 2.195504 5.316504 2.450497 4.820036 4.779735 13 H 1.105956 4.681560 2.834063 4.182958 4.645886 14 C 4.381857 3.059590 4.820819 5.337242 2.446569 15 C 4.510347 2.167800 4.717799 4.582658 1.475536 16 H 3.498545 3.643092 4.802850 5.827271 3.462435 17 H 5.351997 4.030793 5.754204 6.367622 3.457537 18 H 5.548971 2.734167 5.595012 5.149658 2.191577 19 H 2.981424 3.979445 2.577655 4.130996 3.101086 20 H 3.583914 3.103290 2.570927 2.535046 2.119766 21 H 2.811849 2.488959 3.097167 1.764929 2.661158 22 H 2.169962 4.649182 1.765815 2.413239 4.436978 23 H 1.111767 2.982652 3.000401 3.653609 3.074591 24 H 2.170727 4.925013 3.645026 5.505324 4.662688 11 12 13 14 15 11 C 0.000000 12 H 3.370556 0.000000 13 H 4.184043 2.560454 0.000000 14 C 1.475223 4.612996 5.398852 0.000000 15 C 2.444683 5.169078 5.574370 1.344203 0.000000 16 H 1.090147 3.780184 4.228514 2.173972 3.139227 17 H 2.193697 5.313165 6.335550 1.087063 2.138436 18 H 3.456299 6.202511 6.614493 2.139004 1.087093 19 H 2.116438 2.423548 3.972669 2.693718 3.111859 20 H 3.433646 4.053194 4.629207 3.295230 2.716696 21 H 4.480746 4.710852 3.422949 4.810905 4.118827 22 H 5.081183 3.431583 2.275049 5.893556 5.639648 23 H 2.993153 3.101235 1.771820 3.987538 4.016114 24 H 2.744492 1.765671 2.409567 4.209069 4.945300 16 17 18 19 20 16 H 0.000000 17 H 2.676384 0.000000 18 H 4.095561 2.523732 0.000000 19 H 3.104705 3.406822 4.024586 0.000000 20 H 4.403655 4.181194 3.314748 2.205988 0.000000 21 H 4.884214 5.894082 4.809677 4.214661 3.103844 22 H 5.530623 6.922254 6.514641 4.096349 3.770453 23 H 3.045191 4.988908 5.030336 3.337557 3.693080 24 H 2.626013 4.863409 6.025395 3.070566 4.730375 21 22 23 24 21 H 0.000000 22 H 2.546560 0.000000 23 H 2.451167 2.838514 0.000000 24 H 4.809004 4.176109 2.533689 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 -2.207710 -0.471293 -0.252807 2 6 0 -1.372966 -1.743925 0.015989 3 6 0 0.044471 -1.519909 -0.413051 4 6 0 0.230917 1.376738 -0.550186 5 6 0 -1.116289 1.868502 -0.120267 6 6 0 -1.837165 0.728136 0.632626 7 1 0 0.992757 -1.640114 1.494302 8 1 0 -2.115962 -0.191974 -1.321819 9 1 0 -1.820288 -2.595084 -0.536993 10 6 0 1.074157 -1.409145 0.433299 11 6 0 1.329675 1.401003 0.214765 12 1 0 -1.714640 2.202495 -0.989560 13 1 0 -2.752060 1.141145 1.096877 14 6 0 2.483445 0.526629 -0.069079 15 6 0 2.360907 -0.808074 0.033058 16 1 0 1.395352 1.963877 1.146044 17 1 0 3.420987 1.014618 -0.323222 18 1 0 3.192469 -1.490734 -0.122676 19 1 0 0.231669 0.855578 -1.510403 20 1 0 0.173844 -1.349504 -1.484848 21 1 0 -1.433173 -2.017491 1.085198 22 1 0 -3.276484 -0.720862 -0.100520 23 1 0 -1.191541 0.390792 1.472504 24 1 0 -1.039583 2.745295 0.549030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9090119 1.2561003 0.8337171 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 301.2993502595 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004737 -0.001539 -0.004336 Ang= -0.76 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) = 0.497505848686E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0014 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 0.001129952 0.001683480 -0.001141477 2 6 0.000289536 -0.000009046 -0.001017488 3 6 0.000034203 0.000125058 -0.001206356 4 6 -0.000426011 0.000723038 -0.000335452 5 6 -0.000965692 -0.000611675 0.000543520 6 6 -0.000083046 -0.000319601 0.001078744 7 1 -0.000055815 0.000112746 0.000652689 8 1 0.000483482 0.000714618 0.000421074 9 1 -0.000725433 -0.000077162 0.000091016 10 6 -0.000318344 -0.000684517 -0.000476905 11 6 0.000039503 0.000117332 0.000482679 12 1 -0.000009059 0.000142366 0.000374834 13 1 0.000229149 0.000314717 0.000297524 14 6 0.000336854 0.000348854 -0.000219742 15 6 -0.000778435 -0.000460923 0.001220081 16 1 0.000025271 0.000306407 -0.000704265 17 1 -0.000054164 -0.000036186 -0.000043033 18 1 -0.000122080 0.000079479 -0.000515792 19 1 -0.000135934 -0.000463132 -0.000292176 20 1 0.000279242 -0.000186789 0.000598236 21 1 0.000547788 0.000339400 0.001021732 22 1 -0.000280574 -0.000228419 -0.000119575 23 1 0.001035671 -0.000555545 -0.000849587 24 1 -0.000476062 -0.001374501 0.000139719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683480 RMS 0.000591065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213155 RMS 0.000474865 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -2.95D-05 DEPred=-1.65D-04 R= 1.79D-01 Trust test= 1.79D-01 RLast= 3.75D-01 DXMaxT set to 1.84D+00 ITU= 0 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00211 0.00449 0.00982 0.01198 Eigenvalues --- 0.01663 0.01852 0.01968 0.02161 0.02306 Eigenvalues --- 0.02505 0.02882 0.03322 0.04146 0.04562 Eigenvalues --- 0.04633 0.04915 0.05155 0.05513 0.05807 Eigenvalues --- 0.07371 0.08156 0.08637 0.08907 0.09095 Eigenvalues --- 0.09293 0.10485 0.11455 0.12494 0.12929 Eigenvalues --- 0.14902 0.15600 0.15859 0.15957 0.15999 Eigenvalues --- 0.16051 0.16059 0.18064 0.21499 0.21733 Eigenvalues --- 0.22093 0.23245 0.26423 0.27728 0.28052 Eigenvalues --- 0.28282 0.29150 0.30161 0.31745 0.32150 Eigenvalues --- 0.32491 0.32674 0.33377 0.33830 0.34124 Eigenvalues --- 0.34457 0.34731 0.35024 0.35036 0.35625 Eigenvalues --- 0.36465 0.37942 0.44915 0.57288 0.59193 Eigenvalues --- 0.65889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-6.65077805D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43736 1.15764 -0.59500 Iteration 1 RMS(Cart)= 0.02281201 RMS(Int)= 0.00026752 Iteration 2 RMS(Cart)= 0.00035959 RMS(Int)= 0.00012195 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92062 0.00034 -0.00137 0.00245 0.00112 2.92174 R2 2.90301 0.00221 0.00335 0.00145 0.00475 2.90776 R3 2.09514 -0.00064 -0.00068 -0.00101 -0.00170 2.09345 R4 2.09389 -0.00034 -0.00054 -0.00053 -0.00107 2.09282 R5 2.83042 0.00089 -0.00023 -0.00053 -0.00079 2.82963 R6 2.09611 -0.00036 0.00064 -0.00009 0.00055 2.09666 R7 2.08870 0.00112 0.00136 0.00102 0.00238 2.09108 R8 2.52745 0.00125 0.00060 0.00002 0.00069 2.52814 R9 2.06536 -0.00060 -0.00018 0.00049 0.00031 2.06568 R10 2.82931 0.00059 -0.00219 0.00342 0.00126 2.83057 R11 2.53041 -0.00028 -0.00067 0.00114 0.00041 2.53081 R12 2.06459 0.00004 -0.00028 -0.00120 -0.00148 2.06311 R13 2.91958 0.00183 0.00205 0.00432 0.00644 2.92602 R14 2.09175 -0.00035 0.00000 -0.00108 -0.00108 2.09067 R15 2.08950 0.00118 -0.00100 0.00250 0.00150 2.09100 R16 2.08995 0.00020 -0.00005 -0.00011 -0.00017 2.08979 R17 2.10094 -0.00139 0.00054 -0.00380 -0.00326 2.09768 R18 2.05772 0.00065 0.00139 -0.00109 0.00031 2.05803 R19 2.78836 0.00047 0.00296 -0.00176 0.00117 2.78953 R20 2.78777 -0.00034 -0.00119 -0.00026 -0.00144 2.78633 R21 2.06008 -0.00076 -0.00166 0.00051 -0.00115 2.05893 R22 2.54017 -0.00064 0.00100 -0.00168 -0.00070 2.53947 R23 2.05425 0.00007 0.00026 -0.00014 0.00012 2.05437 R24 2.05431 0.00020 0.00039 0.00062 0.00101 2.05532 A1 1.99588 -0.00089 0.00530 -0.00008 0.00520 2.00108 A2 1.90757 -0.00011 -0.00187 0.00040 -0.00134 1.90623 A3 1.88767 0.00052 -0.00312 0.00065 -0.00259 1.88508 A4 1.91673 0.00056 0.00232 0.00043 0.00273 1.91946 A5 1.90636 0.00028 -0.00490 -0.00118 -0.00605 1.90031 A6 1.84324 -0.00031 0.00190 -0.00022 0.00167 1.84491 A7 1.91575 -0.00003 0.00485 0.00089 0.00616 1.92191 A8 1.90429 0.00030 -0.00215 0.00099 -0.00128 1.90301 A9 1.92051 -0.00009 -0.00190 -0.00001 -0.00203 1.91848 A10 1.93222 -0.00034 -0.00540 -0.00269 -0.00818 1.92404 A11 1.94514 0.00022 0.00343 0.00050 0.00377 1.94891 A12 1.84457 -0.00006 0.00081 0.00030 0.00116 1.84573 A13 2.16481 0.00037 0.00400 0.00519 0.00912 2.17393 A14 2.00011 -0.00031 -0.00295 -0.00203 -0.00493 1.99518 A15 2.11357 -0.00004 -0.00125 -0.00288 -0.00410 2.10947 A16 2.17531 -0.00023 -0.00409 -0.00518 -0.00923 2.16608 A17 1.99289 0.00014 0.00192 0.00403 0.00594 1.99883 A18 2.10617 0.00013 0.00335 0.00155 0.00486 2.11103 A19 1.89372 0.00026 0.00920 0.00358 0.01333 1.90706 A20 1.93907 -0.00015 -0.00004 -0.00099 -0.00129 1.93778 A21 1.95179 -0.00030 -0.00620 -0.00179 -0.00811 1.94368 A22 1.93178 -0.00044 -0.00360 -0.00284 -0.00655 1.92524 A23 1.89937 0.00074 -0.00075 0.00231 0.00133 1.90069 A24 1.84793 -0.00011 0.00101 -0.00042 0.00068 1.84861 A25 1.99102 0.00071 0.01100 0.00247 0.01376 2.00478 A26 1.91132 -0.00023 -0.00559 -0.00049 -0.00615 1.90517 A27 1.91621 -0.00028 -0.00020 -0.00344 -0.00377 1.91243 A28 1.89116 0.00022 -0.00419 0.00300 -0.00141 1.88974 A29 1.89774 -0.00040 -0.00231 -0.00126 -0.00350 1.89424 A30 1.85104 -0.00007 0.00055 -0.00041 0.00018 1.85123 A31 2.14298 -0.00023 0.00079 0.00305 0.00385 2.14683 A32 2.13349 0.00077 -0.00195 -0.00440 -0.00635 2.12713 A33 1.99973 -0.00051 0.00044 0.00227 0.00274 2.00247 A34 2.11894 0.00040 0.00219 0.00414 0.00639 2.12533 A35 2.14935 -0.00024 -0.00203 -0.00189 -0.00395 2.14540 A36 2.00786 -0.00015 0.00062 -0.00272 -0.00208 2.00578 A37 2.09740 -0.00012 -0.00074 -0.00009 -0.00053 2.09687 A38 2.04141 0.00006 -0.00108 0.00029 -0.00095 2.04046 A39 2.14375 0.00005 0.00190 -0.00043 0.00132 2.14507 A40 2.09970 -0.00019 -0.00119 0.00167 0.00073 2.10043 A41 2.03770 0.00020 0.00176 -0.00082 0.00079 2.03849 A42 2.14470 -0.00001 -0.00024 -0.00086 -0.00125 2.14344 D1 -1.18905 0.00009 -0.00941 0.02086 0.01147 -1.17758 D2 2.97399 0.00034 -0.00441 0.02299 0.01853 2.99252 D3 0.95769 0.00029 -0.00310 0.02207 0.01899 0.97668 D4 0.96752 0.00009 -0.00394 0.02167 0.01779 0.98531 D5 -1.15262 0.00034 0.00106 0.02380 0.02485 -1.12777 D6 3.11427 0.00029 0.00236 0.02288 0.02530 3.13957 D7 2.96609 -0.00006 -0.00434 0.02196 0.01769 2.98378 D8 0.84595 0.00019 0.00066 0.02409 0.02474 0.87069 D9 -1.17035 0.00014 0.00196 0.02317 0.02520 -1.14515 D10 1.90431 -0.00062 -0.02894 -0.00940 -0.03811 1.86620 D11 -2.25623 -0.00001 -0.03102 -0.00417 -0.03503 -2.29126 D12 -0.23054 -0.00038 -0.03367 -0.00690 -0.04044 -0.27098 D13 -0.24733 -0.00025 -0.03222 -0.01020 -0.04230 -0.28963 D14 1.87531 0.00036 -0.03430 -0.00496 -0.03923 1.83609 D15 -2.38218 -0.00002 -0.03695 -0.00770 -0.04463 -2.42681 D16 -2.26109 -0.00034 -0.03302 -0.00950 -0.04241 -2.30350 D17 -0.13845 0.00027 -0.03510 -0.00426 -0.03933 -0.17778 D18 1.88723 -0.00011 -0.03774 -0.00700 -0.04473 1.84250 D19 1.92215 0.00025 0.00623 0.02586 0.03212 1.95427 D20 -1.11616 0.00012 0.00857 0.02298 0.03151 -1.08465 D21 -2.25773 0.00038 0.00322 0.02596 0.02927 -2.22846 D22 0.98714 0.00025 0.00557 0.02308 0.02866 1.01580 D23 -0.20999 0.00023 0.00292 0.02493 0.02785 -0.18214 D24 3.03488 0.00010 0.00526 0.02205 0.02724 3.06212 D25 0.18641 -0.00001 -0.00722 0.00359 -0.00371 0.18270 D26 -2.82145 -0.00034 -0.00065 -0.00529 -0.00613 -2.82758 D27 -3.06487 0.00011 -0.00979 0.00674 -0.00304 -3.06791 D28 0.21045 -0.00021 -0.00322 -0.00214 -0.00546 0.20499 D29 -1.49059 -0.00059 -0.04629 0.02837 -0.01784 -1.50843 D30 2.66514 -0.00013 -0.04782 0.03015 -0.01772 2.64743 D31 0.60450 0.00031 -0.04507 0.03249 -0.01250 0.59201 D32 1.50894 -0.00030 -0.03601 0.03175 -0.00410 1.50484 D33 -0.61851 0.00017 -0.03754 0.03353 -0.00398 -0.62249 D34 -2.67915 0.00060 -0.03479 0.03587 0.00124 -2.67791 D35 2.78270 0.00013 0.00783 -0.00192 0.00619 2.78889 D36 -0.22530 -0.00005 -0.00005 0.00265 0.00280 -0.22250 D37 -0.20815 -0.00018 -0.00292 -0.00565 -0.00837 -0.21652 D38 3.06704 -0.00036 -0.01081 -0.00108 -0.01176 3.05528 D39 -1.17428 0.00056 0.04772 -0.00561 0.04218 -1.13210 D40 2.97516 0.00021 0.05068 -0.00887 0.04184 3.01701 D41 0.97066 0.00038 0.05341 -0.00931 0.04419 1.01486 D42 0.95761 0.00026 0.05133 -0.00628 0.04515 1.00276 D43 -1.17613 -0.00008 0.05430 -0.00953 0.04482 -1.13131 D44 3.10256 0.00009 0.05703 -0.00998 0.04717 -3.13346 D45 2.98144 0.00032 0.05011 -0.00703 0.04307 3.02451 D46 0.84770 -0.00003 0.05307 -0.01028 0.04274 0.89044 D47 -1.15680 0.00014 0.05580 -0.01073 0.04509 -1.11171 D48 1.34309 0.00022 -0.00042 -0.03467 -0.03506 1.30803 D49 -1.84721 0.00044 0.00600 -0.03491 -0.02882 -1.87603 D50 -1.67492 -0.00009 0.00560 -0.04298 -0.03745 -1.71237 D51 1.41796 0.00013 0.01202 -0.04322 -0.03121 1.38675 D52 -1.13527 -0.00035 0.01074 -0.02651 -0.01562 -1.15089 D53 2.04297 -0.00021 0.00856 -0.01968 -0.01102 2.03195 D54 1.88292 -0.00020 0.01784 -0.03072 -0.01268 1.87023 D55 -1.22203 -0.00006 0.01566 -0.02389 -0.00808 -1.23011 D56 -0.00316 0.00017 0.00021 0.00655 0.00689 0.00373 D57 -3.09296 -0.00008 -0.00663 0.00680 0.00020 -3.09276 D58 3.09956 0.00002 0.00245 -0.00068 0.00195 3.10151 D59 0.00977 -0.00023 -0.00438 -0.00042 -0.00474 0.00502 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.097934 0.001800 NO RMS Displacement 0.022785 0.001200 NO Predicted change in Energy=-1.617551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195870 0.570737 -0.352049 2 6 0 1.305584 1.794186 -0.034177 3 6 0 -0.120120 1.498285 -0.383383 4 6 0 -0.180972 -1.383811 -0.541571 5 6 0 1.200339 -1.825823 -0.167090 6 6 0 1.937160 -0.659257 0.535554 7 1 0 -0.996184 1.625130 1.560717 8 1 0 2.075246 0.299407 -1.419317 9 1 0 1.669621 2.667093 -0.614275 10 6 0 -1.108276 1.366422 0.508785 11 6 0 -1.238770 -1.451055 0.277040 12 1 0 1.766591 -2.156399 -1.058190 13 1 0 2.902192 -1.039511 0.919043 14 6 0 -2.445145 -0.632742 0.055547 15 6 0 -2.383142 0.704947 0.167910 16 1 0 -1.231049 -2.014558 1.209511 17 1 0 -3.368602 -1.165297 -0.157669 18 1 0 -3.254348 1.346641 0.057605 19 1 0 -0.248627 -0.876631 -1.505993 20 1 0 -0.290594 1.293000 -1.443423 21 1 0 1.415697 2.074101 1.030706 22 1 0 3.253693 0.878385 -0.238648 23 1 0 1.349634 -0.357188 1.427610 24 1 0 1.173858 -2.696135 0.515716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546118 0.000000 3 C 2.495022 1.497375 0.000000 4 C 3.083108 3.544992 2.887076 0.000000 5 C 2.601690 3.623977 3.583307 1.497875 0.000000 6 C 1.538718 2.596703 3.119588 2.484283 1.548383 7 H 3.867768 2.805424 2.136142 3.760042 4.440620 8 H 1.107805 2.178384 2.707415 2.948590 2.617277 9 H 2.177249 1.109506 2.150022 4.454190 4.539438 10 C 3.505928 2.510878 1.337836 3.086572 3.997116 11 C 4.034866 4.135478 3.222754 1.339247 2.507380 12 H 2.849594 4.107099 4.167944 2.157959 1.106337 13 H 2.169669 3.389340 4.155850 3.428970 2.166628 14 C 4.811810 4.468333 3.184286 2.459093 3.842208 15 C 4.610393 3.851491 2.460606 3.117022 4.399813 16 H 4.567931 4.742131 4.013919 2.137006 2.800411 17 H 5.832233 5.533697 4.206929 3.218092 4.616450 18 H 5.520391 4.582761 3.168730 4.154519 5.473504 19 H 3.066272 3.422730 2.630018 1.091750 2.189321 20 H 2.809852 2.187452 1.093110 2.826778 3.684965 21 H 2.186501 1.106550 2.165627 4.120505 4.085401 22 H 1.107473 2.162321 3.433342 4.123859 3.396193 23 H 2.178152 2.601380 2.980378 2.697107 2.173073 24 H 3.531285 4.525784 4.480616 2.162316 1.106512 6 7 8 9 10 6 C 0.000000 7 H 3.856668 0.000000 8 H 2.181657 4.480159 0.000000 9 H 3.529630 3.594829 2.533488 0.000000 10 C 3.657700 1.089062 3.871810 3.266454 0.000000 11 C 3.283337 3.342093 4.113933 5.119797 2.830001 12 H 2.193297 5.365778 2.501333 4.844847 4.809422 13 H 1.105868 4.765437 2.818594 4.196333 4.694750 14 C 4.408595 3.076201 4.845417 5.316848 2.447304 15 C 4.545462 2.170323 4.749840 4.570200 1.476153 16 H 3.511212 3.664129 4.816302 5.801547 3.455013 17 H 5.374732 4.045702 5.776902 6.346605 3.458733 18 H 5.586037 2.726941 5.628727 5.142032 2.193075 19 H 2.998805 4.027699 2.605948 4.127084 3.135221 20 H 3.562380 3.103712 2.566127 2.533390 2.117808 21 H 2.826366 2.509911 3.096314 1.766941 2.672761 22 H 2.167254 4.675125 1.765767 2.418648 4.452372 23 H 1.110043 3.074113 3.010420 3.663054 3.139490 24 H 2.175292 4.947165 3.678332 5.503352 4.659673 11 12 13 14 15 11 C 0.000000 12 H 3.363413 0.000000 13 H 4.210594 2.538992 0.000000 14 C 1.474462 4.615264 5.431860 0.000000 15 C 2.443326 5.187573 5.616234 1.343831 0.000000 16 H 1.089540 3.761441 4.256615 2.171423 3.131766 17 H 2.192445 5.306923 6.363803 1.087128 2.138912 18 H 3.455114 6.223031 6.658737 2.138404 1.087630 19 H 2.118856 2.428875 3.979320 2.706027 3.139983 20 H 3.374740 4.034696 4.606055 3.255378 2.705727 21 H 4.476709 4.731146 3.452059 4.814980 4.129186 22 H 5.086693 3.477505 2.267626 5.903119 5.654138 23 H 3.036477 3.096808 1.770491 4.044606 4.080269 24 H 2.725429 1.766303 2.427800 4.191245 4.933617 16 17 18 19 20 16 H 0.000000 17 H 2.675735 0.000000 18 H 4.088800 2.523733 0.000000 19 H 3.103868 3.411092 4.052424 0.000000 20 H 4.343094 4.143733 3.322619 2.170939 0.000000 21 H 4.873845 5.898766 4.825499 4.232214 3.105296 22 H 5.529847 6.930944 6.531587 4.117340 3.766346 23 H 3.074796 5.042609 5.096725 3.380871 3.695444 24 H 2.594124 4.840543 6.013561 3.069424 4.679321 21 22 23 24 21 H 0.000000 22 H 2.533619 0.000000 23 H 2.464359 2.815759 0.000000 24 H 4.804045 4.203804 2.516569 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 -2.212845 -0.498738 -0.256419 2 6 0 -1.349293 -1.753350 0.009490 3 6 0 0.066547 -1.501989 -0.408055 4 6 0 0.215659 1.377667 -0.551419 5 6 0 -1.130001 1.862132 -0.106310 6 6 0 -1.869813 0.715115 0.624799 7 1 0 1.032630 -1.672781 1.489474 8 1 0 -2.135976 -0.223263 -1.326670 9 1 0 -1.770398 -2.609230 -0.557205 10 6 0 1.101318 -1.409758 0.434885 11 6 0 1.314167 1.403587 0.214214 12 1 0 -1.728132 2.218134 -0.966242 13 1 0 -2.801549 1.124042 1.057917 14 6 0 2.480185 0.547626 -0.071740 15 6 0 2.379196 -0.788117 0.035365 16 1 0 1.371214 1.959783 1.149355 17 1 0 3.409267 1.051035 -0.327152 18 1 0 3.222012 -1.457356 -0.121864 19 1 0 0.218746 0.876031 -1.521094 20 1 0 0.191331 -1.294224 -1.473960 21 1 0 -1.416074 -2.037733 1.076786 22 1 0 -3.273470 -0.772157 -0.092670 23 1 0 -1.249448 0.386895 1.484807 24 1 0 -1.040880 2.725769 0.579662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9125536 1.2481502 0.8303405 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 301.0355292434 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001601 0.000567 -0.005093 Ang= -0.62 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) = 0.496196173190E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0014 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 -0.000076447 0.000291904 -0.000690592 2 6 0.000337037 -0.000114879 -0.000288456 3 6 0.000096178 -0.000429559 -0.000680914 4 6 0.000101841 0.000575183 0.000631633 5 6 0.000285031 0.001227687 0.000052683 6 6 -0.001722355 -0.000419932 -0.000036887 7 1 -0.000029915 0.000099778 0.000224551 8 1 0.000287273 0.000111702 0.000372846 9 1 -0.000271982 0.000024292 0.000316646 10 6 -0.000163076 -0.000636175 -0.000500657 11 6 0.000257620 -0.000110182 -0.000096302 12 1 0.000038951 0.000056657 0.000015981 13 1 0.000147835 -0.000093374 0.000220810 14 6 0.000235127 0.000071842 -0.000133707 15 6 -0.000636901 0.000277182 0.000886759 16 1 0.000031790 0.000256893 -0.000058913 17 1 -0.000102003 0.000068550 -0.000099559 18 1 0.000144306 0.000018789 -0.000271701 19 1 0.000061439 -0.000084197 -0.000061477 20 1 0.000152392 -0.000085928 0.000309277 21 1 0.000088254 0.000087210 0.000342607 22 1 0.000101970 -0.000064555 -0.000280429 23 1 0.000458181 -0.000283558 -0.000396616 24 1 0.000177455 -0.000845332 0.000222420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722355 RMS 0.000397612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216799 RMS 0.000228134 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -1.31D-04 DEPred=-1.62D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.1024D+00 6.6518D-01 Trust test= 8.10D-01 RLast= 2.22D-01 DXMaxT set to 1.84D+00 ITU= 1 0 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00275 0.00459 0.01126 0.01191 Eigenvalues --- 0.01665 0.01846 0.01961 0.02151 0.02352 Eigenvalues --- 0.02495 0.02884 0.03346 0.04130 0.04594 Eigenvalues --- 0.04690 0.04896 0.05215 0.05627 0.05830 Eigenvalues --- 0.07394 0.08387 0.08703 0.08999 0.09177 Eigenvalues --- 0.09385 0.10788 0.11492 0.12567 0.12978 Eigenvalues --- 0.15029 0.15609 0.15923 0.15960 0.16007 Eigenvalues --- 0.16051 0.16069 0.18109 0.21602 0.21810 Eigenvalues --- 0.22105 0.23143 0.26653 0.27722 0.28060 Eigenvalues --- 0.28242 0.29090 0.31265 0.31853 0.32269 Eigenvalues --- 0.32484 0.32673 0.33382 0.33820 0.33958 Eigenvalues --- 0.34319 0.34769 0.35017 0.35046 0.35576 Eigenvalues --- 0.36424 0.38810 0.46293 0.57320 0.58856 Eigenvalues --- 0.65488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.36527096D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11287 -0.00480 -0.32002 0.21195 Iteration 1 RMS(Cart)= 0.01243309 RMS(Int)= 0.00008177 Iteration 2 RMS(Cart)= 0.00010009 RMS(Int)= 0.00003320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92174 -0.00029 0.00050 -0.00135 -0.00085 2.92089 R2 2.90776 0.00031 0.00000 0.00182 0.00183 2.90958 R3 2.09345 -0.00042 -0.00028 -0.00080 -0.00108 2.09237 R4 2.09282 0.00005 0.00004 0.00000 0.00004 2.09286 R5 2.82963 0.00015 0.00008 0.00020 0.00029 2.82992 R6 2.09666 -0.00024 -0.00012 -0.00056 -0.00068 2.09598 R7 2.09108 0.00036 0.00023 0.00070 0.00093 2.09201 R8 2.52814 0.00032 -0.00012 0.00062 0.00050 2.52864 R9 2.06568 -0.00031 -0.00019 -0.00034 -0.00053 2.06515 R10 2.83057 -0.00016 0.00073 -0.00140 -0.00069 2.82988 R11 2.53081 -0.00016 0.00030 -0.00075 -0.00045 2.53036 R12 2.06311 0.00001 0.00010 -0.00036 -0.00026 2.06285 R13 2.92602 -0.00122 0.00017 -0.00257 -0.00242 2.92360 R14 2.09067 -0.00001 -0.00011 -0.00018 -0.00029 2.09039 R15 2.09100 0.00080 0.00080 0.00088 0.00168 2.09269 R16 2.08979 0.00024 0.00022 0.00044 0.00066 2.09045 R17 2.09768 -0.00064 -0.00087 -0.00085 -0.00173 2.09595 R18 2.05803 0.00024 0.00003 0.00032 0.00035 2.05837 R19 2.78953 -0.00034 -0.00079 0.00098 0.00021 2.78973 R20 2.78633 0.00007 0.00024 -0.00011 0.00012 2.78645 R21 2.05893 -0.00018 -0.00003 -0.00035 -0.00038 2.05856 R22 2.53947 -0.00042 -0.00042 0.00069 0.00028 2.53975 R23 2.05437 0.00007 -0.00003 0.00023 0.00020 2.05457 R24 2.05532 -0.00008 -0.00010 0.00012 0.00003 2.05535 A1 2.00108 -0.00037 -0.00112 -0.00079 -0.00196 1.99912 A2 1.90623 0.00016 0.00057 0.00024 0.00081 1.90705 A3 1.88508 0.00018 0.00073 0.00051 0.00127 1.88635 A4 1.91946 0.00014 0.00004 0.00065 0.00069 1.92016 A5 1.90031 0.00011 0.00036 0.00063 0.00101 1.90132 A6 1.84491 -0.00020 -0.00054 -0.00128 -0.00183 1.84308 A7 1.92191 -0.00003 -0.00023 -0.00001 -0.00033 1.92158 A8 1.90301 0.00016 0.00070 0.00148 0.00220 1.90521 A9 1.91848 0.00004 0.00024 -0.00085 -0.00059 1.91789 A10 1.92404 -0.00016 -0.00020 -0.00049 -0.00066 1.92338 A11 1.94891 0.00007 -0.00020 0.00038 0.00021 1.94912 A12 1.84573 -0.00009 -0.00028 -0.00048 -0.00078 1.84496 A13 2.17393 -0.00008 -0.00034 0.00100 0.00064 2.17457 A14 1.99518 -0.00002 0.00017 -0.00076 -0.00058 1.99460 A15 2.10947 0.00012 0.00026 -0.00035 -0.00009 2.10938 A16 2.16608 0.00006 0.00085 -0.00056 0.00033 2.16641 A17 1.99883 -0.00008 -0.00038 0.00028 -0.00013 1.99870 A18 2.11103 0.00005 -0.00047 0.00084 0.00034 2.11138 A19 1.90706 -0.00012 -0.00090 0.00034 -0.00070 1.90635 A20 1.93778 0.00012 -0.00042 0.00105 0.00068 1.93845 A21 1.94368 0.00002 0.00114 -0.00172 -0.00054 1.94315 A22 1.92524 -0.00008 -0.00019 0.00036 0.00021 1.92545 A23 1.90069 0.00018 0.00091 0.00083 0.00179 1.90248 A24 1.84861 -0.00013 -0.00050 -0.00087 -0.00140 1.84721 A25 2.00478 -0.00008 -0.00042 -0.00094 -0.00144 2.00334 A26 1.90517 -0.00006 0.00050 -0.00129 -0.00076 1.90441 A27 1.91243 0.00022 -0.00058 0.00253 0.00197 1.91440 A28 1.88974 0.00002 0.00095 -0.00098 0.00001 1.88975 A29 1.89424 0.00000 0.00010 0.00154 0.00165 1.89589 A30 1.85123 -0.00010 -0.00055 -0.00090 -0.00147 1.84976 A31 2.14683 -0.00014 0.00000 -0.00025 -0.00027 2.14656 A32 2.12713 0.00035 0.00049 0.00009 0.00061 2.12774 A33 2.00247 -0.00018 -0.00031 0.00024 -0.00008 2.00238 A34 2.12533 0.00025 -0.00044 0.00083 0.00031 2.12564 A35 2.14540 -0.00010 0.00023 -0.00022 0.00005 2.14545 A36 2.00578 -0.00014 0.00010 -0.00064 -0.00051 2.00527 A37 2.09687 -0.00010 0.00012 -0.00019 -0.00019 2.09668 A38 2.04046 0.00016 0.00023 0.00030 0.00058 2.04105 A39 2.14507 -0.00007 -0.00040 -0.00002 -0.00036 2.14471 A40 2.10043 -0.00053 -0.00036 -0.00013 -0.00057 2.09985 A41 2.03849 0.00023 -0.00003 0.00014 0.00016 2.03864 A42 2.14344 0.00032 0.00038 0.00020 0.00063 2.14407 D1 -1.17758 -0.00010 0.00252 0.00888 0.01143 -1.16615 D2 2.99252 0.00001 0.00247 0.00856 0.01105 3.00357 D3 0.97668 0.00000 0.00228 0.00878 0.01106 0.98774 D4 0.98531 -0.00007 0.00221 0.00935 0.01156 0.99687 D5 -1.12777 0.00004 0.00215 0.00902 0.01118 -1.11660 D6 3.13957 0.00004 0.00197 0.00924 0.01120 -3.13242 D7 2.98378 -0.00013 0.00226 0.00823 0.01049 2.99427 D8 0.87069 -0.00002 0.00220 0.00791 0.01012 0.88081 D9 -1.14515 -0.00002 0.00202 0.00812 0.01013 -1.13502 D10 1.86620 0.00006 0.00176 -0.00412 -0.00241 1.86379 D11 -2.29126 -0.00002 0.00309 -0.00704 -0.00397 -2.29524 D12 -0.27098 -0.00006 0.00239 -0.00744 -0.00507 -0.27605 D13 -0.28963 0.00001 0.00180 -0.00437 -0.00259 -0.29222 D14 1.83609 -0.00007 0.00313 -0.00729 -0.00415 1.83194 D15 -2.42681 -0.00010 0.00243 -0.00769 -0.00525 -2.43206 D16 -2.30350 0.00011 0.00222 -0.00354 -0.00135 -2.30485 D17 -0.17778 0.00004 0.00355 -0.00646 -0.00291 -0.18069 D18 1.84250 0.00000 0.00285 -0.00686 -0.00401 1.83850 D19 1.95427 0.00026 0.00045 0.01687 0.01730 1.97158 D20 -1.08465 0.00005 -0.00052 0.01813 0.01762 -1.06704 D21 -2.22846 0.00034 0.00104 0.01839 0.01940 -2.20906 D22 1.01580 0.00013 0.00007 0.01965 0.01972 1.03551 D23 -0.18214 0.00017 0.00044 0.01771 0.01815 -0.16399 D24 3.06212 -0.00004 -0.00053 0.01897 0.01846 3.08058 D25 0.18270 -0.00016 0.00013 0.00042 0.00057 0.18327 D26 -2.82758 -0.00043 -0.00156 -0.00041 -0.00191 -2.82949 D27 -3.06791 0.00005 0.00115 -0.00093 0.00021 -3.06769 D28 0.20499 -0.00021 -0.00053 -0.00176 -0.00226 0.20273 D29 -1.50843 -0.00018 0.00515 0.01561 0.02075 -1.48768 D30 2.64743 -0.00008 0.00623 0.01426 0.02052 2.66794 D31 0.59201 -0.00001 0.00641 0.01577 0.02218 0.61418 D32 1.50484 0.00006 0.00513 0.02060 0.02569 1.53053 D33 -0.62249 0.00015 0.00621 0.01924 0.02546 -0.59704 D34 -2.67791 0.00022 0.00640 0.02076 0.02712 -2.65079 D35 2.78889 0.00040 -0.00053 0.00456 0.00395 2.79284 D36 -0.22250 0.00033 0.00065 0.00483 0.00543 -0.21707 D37 -0.21652 0.00016 -0.00053 -0.00068 -0.00126 -0.21778 D38 3.05528 0.00009 0.00065 -0.00041 0.00022 3.05549 D39 -1.13210 -0.00020 -0.00595 -0.00898 -0.01490 -1.14701 D40 3.01701 -0.00008 -0.00704 -0.00592 -0.01294 3.00406 D41 1.01486 0.00003 -0.00693 -0.00515 -0.01207 1.00278 D42 1.00276 -0.00017 -0.00716 -0.00722 -0.01439 0.98838 D43 -1.13131 -0.00006 -0.00825 -0.00416 -0.01243 -1.14374 D44 -3.13346 0.00005 -0.00814 -0.00339 -0.01156 3.13817 D45 3.02451 -0.00026 -0.00735 -0.00760 -0.01493 3.00958 D46 0.89044 -0.00015 -0.00844 -0.00454 -0.01296 0.87747 D47 -1.11171 -0.00004 -0.00834 -0.00376 -0.01210 -1.12381 D48 1.30803 -0.00005 -0.00025 -0.01843 -0.01870 1.28933 D49 -1.87603 0.00028 0.00041 -0.01323 -0.01285 -1.88888 D50 -1.71237 -0.00029 -0.00182 -0.01916 -0.02097 -1.73334 D51 1.38675 0.00003 -0.00116 -0.01396 -0.01512 1.37163 D52 -1.15089 0.00001 -0.00140 -0.00914 -0.01055 -1.16144 D53 2.03195 -0.00002 -0.00002 -0.01139 -0.01143 2.02052 D54 1.87023 0.00007 -0.00247 -0.00937 -0.01188 1.85835 D55 -1.23011 0.00005 -0.00110 -0.01162 -0.01276 -1.24287 D56 0.00373 0.00022 0.00046 0.00131 0.00173 0.00546 D57 -3.09276 -0.00012 -0.00025 -0.00421 -0.00447 -3.09723 D58 3.10151 0.00025 -0.00098 0.00371 0.00269 3.10420 D59 0.00502 -0.00009 -0.00169 -0.00181 -0.00351 0.00151 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.057549 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-2.221090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200332 0.570962 -0.346593 2 6 0 1.305079 1.791321 -0.033006 3 6 0 -0.119068 1.488317 -0.383140 4 6 0 -0.182643 -1.384178 -0.544872 5 6 0 1.201209 -1.823753 -0.178450 6 6 0 1.932416 -0.662227 0.535502 7 1 0 -1.005472 1.652425 1.553732 8 1 0 2.091698 0.303211 -1.415458 9 1 0 1.664606 2.665329 -0.613566 10 6 0 -1.112083 1.373087 0.506326 11 6 0 -1.233812 -1.444677 0.282373 12 1 0 1.767609 -2.141573 -1.073898 13 1 0 2.894508 -1.045101 0.924733 14 6 0 -2.443745 -0.631273 0.061771 15 6 0 -2.386258 0.706986 0.171459 16 1 0 -1.217418 -1.996909 1.221221 17 1 0 -3.365870 -1.167157 -0.149393 18 1 0 -3.258857 1.346227 0.057841 19 1 0 -0.258675 -0.888671 -1.514567 20 1 0 -0.283851 1.262547 -1.439620 21 1 0 1.413112 2.073892 1.031903 22 1 0 3.256909 0.878875 -0.222583 23 1 0 1.340195 -0.364086 1.424634 24 1 0 1.179734 -2.703647 0.493610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545669 0.000000 3 C 2.494492 1.497531 0.000000 4 C 3.088763 3.543885 2.877747 0.000000 5 C 2.600227 3.619490 3.571392 1.497510 0.000000 6 C 1.539684 2.595506 3.110840 2.482316 1.547105 7 H 3.880462 2.806364 2.136380 3.781818 4.466958 8 H 1.107232 2.178168 2.712497 2.962740 2.616704 9 H 2.178222 1.109143 2.149406 4.451467 4.533864 10 C 3.513256 2.511667 1.338098 3.093766 4.005000 11 C 4.031345 4.125180 3.207494 1.339011 2.507066 12 H 2.841491 4.094514 4.148831 2.158007 1.106185 13 H 2.170210 3.389519 4.148539 3.426889 2.165773 14 C 4.814518 4.464485 3.177221 2.459160 3.842578 15 C 4.617758 3.852734 2.461343 3.121220 4.404202 16 H 4.553353 4.720886 3.990883 2.136652 2.799789 17 H 5.834599 5.530271 4.200941 3.215033 4.614127 18 H 5.528775 4.586488 3.173788 4.157099 5.476933 19 H 3.088917 3.438416 2.636226 1.091611 2.188801 20 H 2.800743 2.186976 1.092830 2.795706 3.649822 21 H 2.186039 1.107045 2.166292 4.122002 4.086746 22 H 1.107494 2.162901 3.434300 4.129866 3.395887 23 H 2.179770 2.602254 2.971345 2.690461 2.172516 24 H 3.531378 4.527447 4.475281 2.162294 1.107402 6 7 8 9 10 6 C 0.000000 7 H 3.876286 0.000000 8 H 2.182587 4.497659 0.000000 9 H 3.530540 3.585035 2.530818 0.000000 10 C 3.662284 1.089245 3.886142 3.260989 0.000000 11 C 3.271284 3.355672 4.122713 5.108393 2.829270 12 H 2.192212 5.384129 2.489713 4.829992 4.810672 13 H 1.106216 4.783527 2.817613 4.200752 4.698453 14 C 4.401836 3.083805 4.860629 5.310576 2.447124 15 C 4.545131 2.170508 4.767959 4.567370 1.476262 16 H 3.488988 3.670576 4.815898 5.780049 3.446599 17 H 5.366178 4.052426 5.792232 6.341064 3.458665 18 H 5.586713 2.721983 5.646852 5.141139 2.193285 19 H 3.009142 4.053312 2.637169 4.140257 3.150851 20 H 3.538036 3.103692 2.562058 2.539025 2.117757 21 H 2.828858 2.509879 3.096024 1.766526 2.672820 22 H 2.168864 4.682048 1.764102 2.424812 4.456865 23 H 1.109130 3.095987 3.012667 3.665632 3.142407 24 H 2.176162 4.987419 3.676604 5.503348 4.676788 11 12 13 14 15 11 C 0.000000 12 H 3.366550 0.000000 13 H 4.197059 2.542966 0.000000 14 C 1.474527 4.615869 5.423366 0.000000 15 C 2.443376 5.188430 5.614598 1.343976 0.000000 16 H 1.089341 3.768140 4.231049 2.170982 3.127177 17 H 2.192968 5.306298 6.353028 1.087233 2.138924 18 H 3.455484 6.221812 6.658367 2.138908 1.087643 19 H 2.118732 2.422762 3.989638 2.706589 3.148875 20 H 3.346154 3.991274 4.584470 3.241276 2.706352 21 H 4.466355 4.725485 3.454582 4.809826 4.128439 22 H 5.081383 3.473595 2.269219 5.904140 5.659518 23 H 3.016280 3.095934 1.769059 4.030755 4.074812 24 H 2.730353 1.765957 2.424271 4.196525 4.944946 16 17 18 19 20 16 H 0.000000 17 H 2.680096 0.000000 18 H 4.086256 2.524183 0.000000 19 H 3.103532 3.405278 4.058119 0.000000 20 H 4.309951 4.131221 3.331675 2.152670 0.000000 21 H 4.850459 5.893940 4.827587 4.249254 3.105864 22 H 5.511289 6.932013 6.538522 4.141590 3.763690 23 H 3.041196 5.026881 5.093581 3.386809 3.672521 24 H 2.602928 4.841153 6.024323 3.065279 4.648672 21 22 23 24 21 H 0.000000 22 H 2.530096 0.000000 23 H 2.470484 2.816393 0.000000 24 H 4.813429 4.202625 2.523113 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 -2.215333 -0.507151 -0.249876 2 6 0 -1.341450 -1.755921 0.007020 3 6 0 0.071452 -1.490380 -0.412258 4 6 0 0.210733 1.380619 -0.551519 5 6 0 -1.139411 1.855984 -0.111432 6 6 0 -1.867285 0.708639 0.628387 7 1 0 1.049335 -1.699924 1.475586 8 1 0 -2.153019 -0.231595 -1.320460 9 1 0 -1.755228 -2.613181 -0.562271 10 6 0 1.111051 -1.412950 0.426638 11 6 0 1.303645 1.402315 0.221801 12 1 0 -1.740762 2.199199 -0.974117 13 1 0 -2.796894 1.114968 1.069338 14 6 0 2.476600 0.556788 -0.067148 15 6 0 2.385623 -0.780328 0.033440 16 1 0 1.350823 1.945053 1.165132 17 1 0 3.402159 1.068095 -0.320088 18 1 0 3.232311 -1.443182 -0.129995 19 1 0 0.223192 0.893184 -1.528181 20 1 0 0.189217 -1.258528 -1.473697 21 1 0 -1.403798 -2.046266 1.073491 22 1 0 -3.272851 -0.785827 -0.075125 23 1 0 -1.239901 0.384416 1.483628 24 1 0 -1.058319 2.727900 0.566451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9159685 1.2477604 0.8308921 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 301.0845217049 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001198 -0.000356 -0.001927 Ang= -0.26 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) = 0.495817074723E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0014 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 -0.000112113 0.000057825 -0.000191825 2 6 0.000107019 -0.000021409 -0.000036631 3 6 -0.000061406 -0.000401785 -0.000220159 4 6 -0.000081569 0.000189244 0.000070415 5 6 0.000118865 0.000518072 0.000369142 6 6 -0.000560515 -0.000052329 -0.000352242 7 1 -0.000023331 0.000045514 0.000118892 8 1 0.000124554 -0.000023065 0.000167031 9 1 -0.000116868 0.000073850 0.000173025 10 6 -0.000139570 -0.000410996 -0.000360407 11 6 -0.000027061 -0.000039903 0.000021879 12 1 0.000052858 0.000009977 -0.000081329 13 1 0.000120234 -0.000015309 0.000165679 14 6 0.000107489 0.000281235 -0.000087924 15 6 -0.000208022 0.000171913 0.000332088 16 1 0.000036862 0.000136396 0.000027061 17 1 -0.000026408 0.000046456 -0.000025535 18 1 0.000141914 -0.000052144 -0.000059654 19 1 0.000032278 0.000071919 -0.000088389 20 1 0.000084053 -0.000032935 0.000130703 21 1 0.000002060 0.000026274 0.000151890 22 1 0.000038281 -0.000076262 -0.000124508 23 1 0.000205705 -0.000028426 -0.000174959 24 1 0.000184692 -0.000474111 0.000075756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560515 RMS 0.000183546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479018 RMS 0.000125166 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -3.79D-05 DEPred=-2.22D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.1024D+00 3.0126D-01 Trust test= 1.71D+00 RLast= 1.00D-01 DXMaxT set to 1.84D+00 ITU= 1 1 0 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00268 0.00442 0.01048 0.01186 Eigenvalues --- 0.01660 0.01877 0.01974 0.02123 0.02270 Eigenvalues --- 0.02525 0.02877 0.03339 0.04137 0.04565 Eigenvalues --- 0.04720 0.04826 0.05263 0.05612 0.05824 Eigenvalues --- 0.07389 0.07592 0.08689 0.09016 0.09137 Eigenvalues --- 0.09290 0.10631 0.11379 0.12567 0.12962 Eigenvalues --- 0.15031 0.15599 0.15891 0.15958 0.16000 Eigenvalues --- 0.16053 0.16062 0.18128 0.21465 0.21702 Eigenvalues --- 0.22020 0.22503 0.26770 0.27366 0.28058 Eigenvalues --- 0.28212 0.28936 0.30616 0.31850 0.32049 Eigenvalues --- 0.32530 0.32672 0.33384 0.33575 0.33846 Eigenvalues --- 0.34410 0.34758 0.34944 0.35047 0.35622 Eigenvalues --- 0.36564 0.38003 0.46556 0.57315 0.58089 Eigenvalues --- 0.65944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.22014259D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60807 -0.42396 -0.06823 -0.30419 0.18830 Iteration 1 RMS(Cart)= 0.01218915 RMS(Int)= 0.00008561 Iteration 2 RMS(Cart)= 0.00010473 RMS(Int)= 0.00003513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92089 -0.00009 0.00005 -0.00062 -0.00057 2.92032 R2 2.90958 -0.00018 0.00137 -0.00047 0.00089 2.91048 R3 2.09237 -0.00017 -0.00098 0.00007 -0.00090 2.09146 R4 2.09286 0.00000 -0.00002 -0.00013 -0.00015 2.09271 R5 2.82992 0.00008 0.00016 0.00000 0.00018 2.83010 R6 2.09598 -0.00007 -0.00049 -0.00013 -0.00062 2.09536 R7 2.09201 0.00015 0.00088 -0.00016 0.00071 2.09273 R8 2.52864 -0.00001 0.00025 -0.00022 0.00003 2.52867 R9 2.06515 -0.00013 -0.00041 -0.00002 -0.00042 2.06473 R10 2.82988 0.00023 0.00037 0.00039 0.00075 2.83064 R11 2.53036 0.00008 0.00003 0.00002 0.00004 2.53040 R12 2.06285 0.00011 -0.00023 0.00037 0.00014 2.06299 R13 2.92360 -0.00048 -0.00082 -0.00086 -0.00169 2.92192 R14 2.09039 0.00009 -0.00037 0.00071 0.00034 2.09073 R15 2.09269 0.00042 0.00180 0.00008 0.00188 2.09457 R16 2.09045 0.00017 0.00054 0.00039 0.00093 2.09137 R17 2.09595 -0.00026 -0.00203 0.00050 -0.00153 2.09442 R18 2.05837 0.00012 0.00015 0.00013 0.00028 2.05866 R19 2.78973 -0.00042 -0.00051 -0.00037 -0.00087 2.78886 R20 2.78645 0.00005 0.00018 0.00020 0.00036 2.78681 R21 2.05856 -0.00005 -0.00025 0.00021 -0.00004 2.05852 R22 2.53975 -0.00043 -0.00027 -0.00006 -0.00033 2.53942 R23 2.05457 0.00000 0.00009 -0.00003 0.00006 2.05463 R24 2.05535 -0.00014 0.00003 -0.00045 -0.00042 2.05492 A1 1.99912 -0.00021 -0.00178 -0.00053 -0.00238 1.99675 A2 1.90705 0.00011 0.00088 0.00077 0.00166 1.90870 A3 1.88635 0.00013 0.00122 0.00046 0.00171 1.88806 A4 1.92016 0.00006 0.00057 -0.00052 0.00005 1.92021 A5 1.90132 0.00001 0.00058 0.00033 0.00094 1.90226 A6 1.84308 -0.00009 -0.00144 -0.00049 -0.00195 1.84113 A7 1.92158 0.00002 -0.00006 -0.00082 -0.00096 1.92062 A8 1.90521 0.00006 0.00183 0.00118 0.00303 1.90824 A9 1.91789 0.00005 -0.00027 -0.00025 -0.00051 1.91738 A10 1.92338 -0.00010 -0.00101 0.00103 0.00006 1.92344 A11 1.94912 0.00002 0.00014 -0.00079 -0.00064 1.94847 A12 1.84496 -0.00005 -0.00060 -0.00025 -0.00086 1.84409 A13 2.17457 -0.00003 0.00084 -0.00060 0.00020 2.17477 A14 1.99460 -0.00003 -0.00055 0.00025 -0.00028 1.99432 A15 2.10938 0.00007 -0.00022 0.00044 0.00024 2.10962 A16 2.16641 0.00005 0.00009 0.00017 0.00032 2.16673 A17 1.99870 -0.00005 0.00016 -0.00015 -0.00002 1.99868 A18 2.11138 0.00000 0.00016 -0.00015 -0.00002 2.11136 A19 1.90635 -0.00009 -0.00030 0.00258 0.00215 1.90850 A20 1.93845 0.00002 -0.00001 -0.00112 -0.00109 1.93736 A21 1.94315 0.00010 0.00004 0.00020 0.00029 1.94344 A22 1.92545 -0.00004 -0.00043 -0.00031 -0.00069 1.92476 A23 1.90248 0.00010 0.00190 -0.00042 0.00152 1.90400 A24 1.84721 -0.00009 -0.00120 -0.00105 -0.00228 1.84494 A25 2.00334 0.00002 -0.00051 0.00058 -0.00003 2.00331 A26 1.90441 -0.00004 -0.00036 -0.00018 -0.00049 1.90392 A27 1.91440 0.00000 0.00041 -0.00035 0.00007 1.91447 A28 1.88975 0.00004 0.00081 -0.00011 0.00074 1.89050 A29 1.89589 0.00002 0.00087 0.00051 0.00139 1.89728 A30 1.84976 -0.00004 -0.00129 -0.00053 -0.00184 1.84792 A31 2.14656 -0.00007 0.00019 -0.00024 -0.00008 2.14648 A32 2.12774 0.00019 0.00017 -0.00014 0.00005 2.12779 A33 2.00238 -0.00011 0.00001 0.00029 0.00027 2.00265 A34 2.12564 0.00012 0.00042 0.00051 0.00083 2.12647 A35 2.14545 -0.00005 -0.00009 -0.00006 -0.00010 2.14535 A36 2.00527 -0.00007 -0.00052 -0.00051 -0.00099 2.00429 A37 2.09668 -0.00006 -0.00004 -0.00021 -0.00037 2.09632 A38 2.04105 0.00008 0.00049 0.00011 0.00066 2.04170 A39 2.14471 -0.00003 -0.00049 0.00012 -0.00031 2.14439 A40 2.09985 -0.00027 -0.00042 -0.00103 -0.00154 2.09831 A41 2.03864 0.00011 0.00002 0.00051 0.00058 2.03922 A42 2.14407 0.00017 0.00052 0.00048 0.00105 2.14513 D1 -1.16615 -0.00011 0.01061 -0.00532 0.00533 -1.16083 D2 3.00357 -0.00003 0.01072 -0.00682 0.00393 3.00749 D3 0.98774 -0.00004 0.01055 -0.00704 0.00353 0.99127 D4 0.99687 -0.00009 0.01074 -0.00578 0.00497 1.00184 D5 -1.11660 -0.00002 0.01085 -0.00728 0.00357 -1.11303 D6 -3.13242 -0.00002 0.01069 -0.00750 0.00317 -3.12925 D7 2.99427 -0.00007 0.01015 -0.00572 0.00445 2.99872 D8 0.88081 0.00000 0.01026 -0.00722 0.00304 0.88385 D9 -1.13502 0.00000 0.01010 -0.00744 0.00265 -1.13237 D10 1.86379 -0.00001 -0.00218 -0.00288 -0.00510 1.85869 D11 -2.29524 0.00003 -0.00175 -0.00276 -0.00453 -2.29977 D12 -0.27605 -0.00005 -0.00327 -0.00369 -0.00697 -0.28302 D13 -0.29222 -0.00005 -0.00247 -0.00310 -0.00558 -0.29780 D14 1.83194 -0.00001 -0.00203 -0.00298 -0.00501 1.82693 D15 -2.43206 -0.00009 -0.00355 -0.00391 -0.00745 -2.43951 D16 -2.30485 0.00003 -0.00138 -0.00241 -0.00381 -2.30865 D17 -0.18069 0.00006 -0.00094 -0.00229 -0.00323 -0.18393 D18 1.83850 -0.00001 -0.00246 -0.00322 -0.00567 1.83282 D19 1.97158 0.00021 0.01382 0.00946 0.02327 1.99484 D20 -1.06704 0.00003 0.01311 0.00835 0.02147 -1.04557 D21 -2.20906 0.00024 0.01542 0.01106 0.02646 -2.18260 D22 1.03551 0.00006 0.01471 0.00994 0.02466 1.06017 D23 -0.16399 0.00012 0.01412 0.01091 0.02502 -0.13897 D24 3.08058 -0.00006 0.01341 0.00979 0.02323 3.10381 D25 0.18327 -0.00014 0.00059 -0.00074 -0.00013 0.18314 D26 -2.82949 -0.00033 -0.00282 0.00017 -0.00259 -2.83208 D27 -3.06769 0.00004 0.00133 0.00042 0.00175 -3.06594 D28 0.20273 -0.00014 -0.00208 0.00134 -0.00071 0.20202 D29 -1.48768 -0.00010 0.01770 0.00154 0.01924 -1.46844 D30 2.66794 0.00000 0.01842 0.00092 0.01938 2.68732 D31 0.61418 0.00004 0.01990 0.00283 0.02273 0.63692 D32 1.53053 -0.00004 0.02139 0.00037 0.02173 1.55226 D33 -0.59704 0.00005 0.02211 -0.00024 0.02187 -0.57516 D34 -2.65079 0.00009 0.02360 0.00167 0.02523 -2.62556 D35 2.79284 0.00013 0.00212 0.00196 0.00400 2.79684 D36 -0.21707 0.00013 0.00404 0.00254 0.00654 -0.21053 D37 -0.21778 0.00008 -0.00181 0.00320 0.00135 -0.21643 D38 3.05549 0.00007 0.00012 0.00377 0.00389 3.05938 D39 -1.14701 0.00001 -0.01216 0.00527 -0.00684 -1.15385 D40 3.00406 0.00002 -0.01197 0.00519 -0.00674 2.99732 D41 1.00278 0.00004 -0.01132 0.00561 -0.00570 0.99708 D42 0.98838 -0.00005 -0.01262 0.00538 -0.00724 0.98114 D43 -1.14374 -0.00004 -0.01243 0.00530 -0.00714 -1.15087 D44 3.13817 -0.00002 -0.01178 0.00571 -0.00609 3.13207 D45 3.00958 -0.00012 -0.01321 0.00369 -0.00949 3.00009 D46 0.87747 -0.00011 -0.01301 0.00361 -0.00939 0.86808 D47 -1.12381 -0.00009 -0.01237 0.00402 -0.00835 -1.13216 D48 1.28933 0.00004 -0.01530 -0.00390 -0.01922 1.27011 D49 -1.88888 0.00014 -0.01111 -0.00525 -0.01639 -1.90527 D50 -1.73334 -0.00013 -0.01846 -0.00302 -0.02146 -1.75480 D51 1.37163 -0.00003 -0.01427 -0.00437 -0.01864 1.35300 D52 -1.16144 -0.00003 -0.00986 -0.00413 -0.01400 -1.17544 D53 2.02052 0.00000 -0.00881 -0.00451 -0.01333 2.00719 D54 1.85835 -0.00003 -0.01163 -0.00464 -0.01630 1.84206 D55 -1.24287 0.00000 -0.01057 -0.00502 -0.01562 -1.25849 D56 0.00546 0.00010 0.00209 -0.00013 0.00192 0.00738 D57 -3.09723 0.00000 -0.00236 0.00130 -0.00107 -3.09830 D58 3.10420 0.00007 0.00099 0.00026 0.00123 3.10543 D59 0.00151 -0.00003 -0.00345 0.00170 -0.00176 -0.00025 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.058207 0.001800 NO RMS Displacement 0.012186 0.001200 NO Predicted change in Energy=-1.493822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204212 0.571462 -0.343066 2 6 0 1.303266 1.786999 -0.028542 3 6 0 -0.118678 1.477066 -0.381953 4 6 0 -0.184379 -1.385691 -0.547934 5 6 0 1.202263 -1.822488 -0.187153 6 6 0 1.932640 -0.665627 0.533260 7 1 0 -1.018183 1.680374 1.545248 8 1 0 2.103573 0.307284 -1.413106 9 1 0 1.658158 2.665711 -0.604206 10 6 0 -1.117802 1.379940 0.502849 11 6 0 -1.229544 -1.436163 0.287581 12 1 0 1.767306 -2.131580 -1.086727 13 1 0 2.893975 -1.050730 0.923555 14 6 0 -2.443025 -0.628205 0.065176 15 6 0 -2.390635 0.710324 0.171929 16 1 0 -1.204683 -1.973183 1.235004 17 1 0 -3.363427 -1.167823 -0.144143 18 1 0 -3.264665 1.346852 0.056241 19 1 0 -0.267809 -0.902887 -1.523495 20 1 0 -0.276435 1.231745 -1.434909 21 1 0 1.407391 2.066465 1.037967 22 1 0 3.259551 0.880739 -0.212792 23 1 0 1.340674 -0.370624 1.422596 24 1 0 1.185915 -2.710033 0.476580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545367 0.000000 3 C 2.493481 1.497626 0.000000 4 C 3.094799 3.542431 2.868317 0.000000 5 C 2.599847 3.614382 3.559479 1.497908 0.000000 6 C 1.540158 2.593667 3.104297 2.483796 1.546213 7 H 3.896055 2.806655 2.136480 3.804917 4.494623 8 H 1.106754 2.178776 2.714787 2.974795 2.617488 9 H 2.179965 1.108815 2.149283 4.451063 4.530529 10 C 3.522071 2.511901 1.338117 3.102279 4.014268 11 C 4.027275 4.111427 3.188919 1.339031 2.507649 12 H 2.837315 4.085383 4.132309 2.157713 1.106366 13 H 2.170624 3.389624 4.143692 3.428373 2.165912 14 C 4.816915 4.458328 3.167756 2.459913 3.844230 15 C 4.625702 3.852833 2.460989 3.127147 4.410555 16 H 4.537189 4.693115 3.962093 2.136594 2.799756 17 H 5.836376 5.524705 4.192897 3.211987 4.612587 18 H 5.537986 4.589871 3.179026 4.161728 5.482463 19 H 3.110949 3.455235 2.643773 1.091687 2.189197 20 H 2.789571 2.186694 1.092606 2.765171 3.615492 21 H 2.185683 1.107422 2.166206 4.119004 4.082518 22 H 1.107414 2.163864 3.434626 4.136384 3.397135 23 H 2.179629 2.600489 2.966491 2.690564 2.172178 24 H 3.532273 4.526834 4.468875 2.163612 1.108398 6 7 8 9 10 6 C 0.000000 7 H 3.903229 0.000000 8 H 2.182685 4.514709 0.000000 9 H 3.530861 3.571252 2.532764 0.000000 10 C 3.672937 1.089395 3.898555 3.253418 0.000000 11 C 3.263969 3.367373 4.128148 5.095044 2.826528 12 H 2.191053 5.405297 2.483477 4.822732 4.814704 13 H 1.106707 4.811488 2.815834 4.203954 4.709513 14 C 4.400789 3.090360 4.871551 5.302608 2.445489 15 C 4.551320 2.170398 4.782539 4.562745 1.475804 16 H 3.470583 3.671445 4.812232 5.753076 3.433225 17 H 5.362780 4.057886 5.802956 6.334347 3.457242 18 H 5.593711 2.715706 5.661948 5.139043 2.193074 19 H 3.021342 4.080868 2.664610 4.158044 3.168573 20 H 3.514787 3.103675 2.553339 2.547347 2.117726 21 H 2.827533 2.507949 3.096312 1.765987 2.671005 22 H 2.169915 4.693520 1.762354 2.429772 4.463470 23 H 1.108318 3.128233 3.013765 3.664431 3.155078 24 H 2.177248 5.027502 3.676576 5.503611 4.694218 11 12 13 14 15 11 C 0.000000 12 H 3.369486 0.000000 13 H 4.190040 2.545360 0.000000 14 C 1.474719 4.616698 5.422076 0.000000 15 C 2.443136 5.191254 5.620797 1.343801 0.000000 16 H 1.089320 3.774685 4.212710 2.170473 3.120548 17 H 2.193593 5.304877 6.348919 1.087264 2.138612 18 H 3.455489 6.223070 6.665545 2.139164 1.087419 19 H 2.118800 2.417053 4.000849 2.707562 3.159637 20 H 3.315588 3.950958 4.563283 3.225489 2.706224 21 H 4.448023 4.718840 3.455420 4.799299 4.124820 22 H 5.076453 3.473417 2.270573 5.905383 5.665832 23 H 3.004938 3.095107 1.767577 4.028066 4.081089 24 H 2.737318 1.765376 2.422921 4.203863 4.958162 16 17 18 19 20 16 H 0.000000 17 H 2.685298 0.000000 18 H 4.081132 2.524578 0.000000 19 H 3.103640 3.399361 4.066699 0.000000 20 H 4.273364 4.117465 3.341601 2.136487 0.000000 21 H 4.814615 5.883766 4.828016 4.264321 3.105985 22 H 5.492756 6.932904 6.546376 4.164316 3.757656 23 H 3.013674 5.021829 5.101549 3.398525 3.653487 24 H 2.614023 4.843575 6.036776 3.062579 4.618428 21 22 23 24 21 H 0.000000 22 H 2.529989 0.000000 23 H 2.468157 2.814692 0.000000 24 H 4.814473 4.203432 2.528188 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 -2.216068 -0.520844 -0.246700 2 6 0 -1.328231 -1.760067 0.006742 3 6 0 0.080529 -1.477196 -0.415465 4 6 0 0.203015 1.385315 -0.550635 5 6 0 -1.153075 1.848047 -0.114024 6 6 0 -1.871958 0.698404 0.629146 7 1 0 1.072334 -1.725477 1.460495 8 1 0 -2.164161 -0.245063 -1.317287 9 1 0 -1.732007 -2.623121 -0.560335 10 6 0 1.125461 -1.413789 0.417993 11 6 0 1.290335 1.401702 0.230690 12 1 0 -1.756084 2.181284 -0.979691 13 1 0 -2.803080 1.099637 1.072795 14 6 0 2.472123 0.569975 -0.063255 15 6 0 2.394704 -0.768338 0.030163 16 1 0 1.326122 1.926768 1.184442 17 1 0 3.392723 1.091711 -0.313111 18 1 0 3.246931 -1.422547 -0.137761 19 1 0 0.225507 0.913514 -1.534849 20 1 0 0.189907 -1.221755 -1.472146 21 1 0 -1.384148 -2.051008 1.073799 22 1 0 -3.270170 -0.808292 -0.066124 23 1 0 -1.242268 0.378789 1.483375 24 1 0 -1.082618 2.726299 0.558475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9203815 1.2463852 0.8310679 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 301.1142964105 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001326 -0.000138 -0.003040 Ang= -0.38 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) = 0.495658859543E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0014 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 -0.000101727 -0.000085134 0.000037912 2 6 -0.000026982 -0.000055083 0.000113491 3 6 0.000018155 -0.000083886 -0.000034458 4 6 -0.000016879 -0.000006304 0.000091450 5 6 -0.000085693 -0.000066962 0.000342530 6 6 0.000125332 0.000085217 -0.000389419 7 1 -0.000004778 -0.000017846 0.000053850 8 1 -0.000038896 -0.000045522 -0.000039973 9 1 0.000014646 0.000033784 0.000004322 10 6 -0.000050838 0.000032343 -0.000054526 11 6 0.000041673 -0.000010337 -0.000065824 12 1 0.000032763 0.000012154 -0.000083771 13 1 -0.000008953 0.000000786 0.000006710 14 6 -0.000044123 -0.000019128 -0.000015720 15 6 -0.000030184 0.000186243 0.000003109 16 1 0.000032972 0.000000553 0.000001763 17 1 0.000030599 -0.000021831 -0.000010376 18 1 0.000045576 -0.000042415 0.000018279 19 1 0.000035147 0.000042405 -0.000037589 20 1 0.000032679 -0.000032339 -0.000014663 21 1 0.000007132 0.000013025 0.000027517 22 1 0.000009566 -0.000027011 0.000031421 23 1 -0.000084279 0.000069482 0.000094593 24 1 0.000067093 0.000037807 -0.000080627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389419 RMS 0.000081265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243266 RMS 0.000043101 Search for a local minimum. Step number 20 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 16 17 18 19 20 DE= -1.58D-05 DEPred=-1.49D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 3.1024D+00 2.9600D-01 Trust test= 1.06D+00 RLast= 9.87D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00264 0.00429 0.01020 0.01192 Eigenvalues --- 0.01653 0.01870 0.01976 0.02115 0.02266 Eigenvalues --- 0.02525 0.02867 0.03346 0.04139 0.04554 Eigenvalues --- 0.04747 0.04818 0.05284 0.05644 0.05818 Eigenvalues --- 0.07180 0.07441 0.08684 0.09044 0.09137 Eigenvalues --- 0.09281 0.10672 0.11412 0.12573 0.12949 Eigenvalues --- 0.15050 0.15611 0.15869 0.15963 0.16001 Eigenvalues --- 0.16058 0.16060 0.18116 0.21376 0.21738 Eigenvalues --- 0.22035 0.22540 0.26696 0.27717 0.28061 Eigenvalues --- 0.28259 0.29105 0.30701 0.31860 0.32037 Eigenvalues --- 0.32601 0.32725 0.33387 0.33802 0.33849 Eigenvalues --- 0.34449 0.34766 0.34927 0.35051 0.35672 Eigenvalues --- 0.36631 0.37796 0.46362 0.57307 0.58237 Eigenvalues --- 0.66116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.21344340D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20595 -0.35746 0.12878 0.00563 0.01710 Iteration 1 RMS(Cart)= 0.00219285 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92032 -0.00003 -0.00003 0.00017 0.00013 2.92045 R2 2.91048 -0.00024 -0.00008 -0.00021 -0.00029 2.91019 R3 2.09146 0.00005 -0.00004 0.00014 0.00009 2.09156 R4 2.09271 0.00001 -0.00002 -0.00002 -0.00004 2.09267 R5 2.83010 -0.00002 0.00003 0.00009 0.00012 2.83022 R6 2.09536 0.00003 -0.00003 0.00002 -0.00001 2.09535 R7 2.09273 0.00003 0.00003 0.00008 0.00011 2.09284 R8 2.52867 0.00000 -0.00008 0.00004 -0.00004 2.52863 R9 2.06473 0.00002 -0.00007 0.00005 -0.00001 2.06471 R10 2.83064 -0.00002 0.00019 -0.00028 -0.00009 2.83055 R11 2.53040 -0.00007 0.00007 -0.00018 -0.00011 2.53029 R12 2.06299 0.00005 0.00013 0.00007 0.00020 2.06319 R13 2.92192 -0.00013 -0.00010 -0.00035 -0.00045 2.92147 R14 2.09073 0.00008 0.00014 0.00020 0.00034 2.09107 R15 2.09457 -0.00008 0.00015 -0.00028 -0.00013 2.09443 R16 2.09137 -0.00001 0.00014 -0.00018 -0.00004 2.09133 R17 2.09442 0.00014 -0.00004 0.00033 0.00029 2.09471 R18 2.05866 0.00005 0.00009 0.00004 0.00013 2.05879 R19 2.78886 -0.00008 -0.00021 0.00004 -0.00017 2.78870 R20 2.78681 0.00005 0.00009 0.00009 0.00018 2.78699 R21 2.05852 0.00000 -0.00002 0.00002 0.00000 2.05852 R22 2.53942 0.00007 -0.00009 0.00017 0.00008 2.53950 R23 2.05463 -0.00001 -0.00001 -0.00006 -0.00007 2.05456 R24 2.05492 -0.00006 -0.00013 -0.00014 -0.00027 2.05466 A1 1.99675 0.00001 -0.00028 -0.00017 -0.00045 1.99630 A2 1.90870 0.00002 0.00026 0.00016 0.00042 1.90912 A3 1.88806 0.00001 0.00020 0.00011 0.00032 1.88838 A4 1.92021 0.00000 -0.00005 0.00000 -0.00006 1.92016 A5 1.90226 -0.00005 0.00005 -0.00021 -0.00016 1.90209 A6 1.84113 0.00002 -0.00017 0.00014 -0.00003 1.84110 A7 1.92062 -0.00001 -0.00014 -0.00040 -0.00054 1.92007 A8 1.90824 -0.00002 0.00033 0.00003 0.00036 1.90860 A9 1.91738 0.00003 -0.00001 0.00027 0.00026 1.91764 A10 1.92344 -0.00001 0.00008 -0.00001 0.00006 1.92350 A11 1.94847 0.00003 -0.00014 0.00027 0.00013 1.94860 A12 1.84409 -0.00001 -0.00011 -0.00014 -0.00025 1.84385 A13 2.17477 0.00001 -0.00025 0.00027 0.00002 2.17478 A14 1.99432 -0.00004 0.00008 -0.00024 -0.00015 1.99416 A15 2.10962 0.00003 0.00021 -0.00010 0.00010 2.10973 A16 2.16673 0.00006 0.00030 0.00010 0.00040 2.16713 A17 1.99868 -0.00006 -0.00019 -0.00019 -0.00037 1.99831 A18 2.11136 0.00001 -0.00014 0.00012 -0.00001 2.11134 A19 1.90850 -0.00003 0.00041 -0.00001 0.00040 1.90890 A20 1.93736 -0.00002 -0.00035 -0.00034 -0.00069 1.93667 A21 1.94344 0.00006 0.00030 0.00028 0.00057 1.94401 A22 1.92476 -0.00003 -0.00016 -0.00024 -0.00040 1.92436 A23 1.90400 0.00004 0.00010 0.00032 0.00042 1.90442 A24 1.84494 -0.00001 -0.00031 0.00000 -0.00032 1.84462 A25 2.00331 0.00007 0.00026 0.00024 0.00050 2.00381 A26 1.90392 -0.00001 0.00001 0.00008 0.00009 1.90400 A27 1.91447 -0.00005 -0.00024 -0.00005 -0.00029 1.91418 A28 1.89050 -0.00003 0.00011 -0.00015 -0.00004 1.89046 A29 1.89728 0.00001 0.00006 -0.00014 -0.00008 1.89720 A30 1.84792 0.00001 -0.00023 0.00000 -0.00023 1.84769 A31 2.14648 0.00002 -0.00009 0.00017 0.00008 2.14656 A32 2.12779 -0.00001 0.00016 -0.00029 -0.00013 2.12766 A33 2.00265 -0.00001 -0.00008 0.00003 -0.00005 2.00260 A34 2.12647 0.00003 -0.00009 0.00034 0.00025 2.12672 A35 2.14535 -0.00005 0.00005 -0.00024 -0.00019 2.14516 A36 2.00429 0.00001 0.00002 -0.00005 -0.00003 2.00426 A37 2.09632 0.00001 -0.00005 0.00028 0.00023 2.09655 A38 2.04170 -0.00004 0.00006 -0.00035 -0.00029 2.04141 A39 2.14439 0.00003 -0.00002 0.00009 0.00008 2.14447 A40 2.09831 -0.00007 -0.00041 0.00005 -0.00036 2.09795 A41 2.03922 0.00004 0.00017 0.00009 0.00026 2.03948 A42 2.14513 0.00003 0.00023 -0.00012 0.00011 2.14524 D1 -1.16083 -0.00007 -0.00129 -0.00228 -0.00357 -1.16440 D2 3.00749 -0.00003 -0.00151 -0.00203 -0.00354 3.00395 D3 0.99127 -0.00002 -0.00156 -0.00203 -0.00359 0.98768 D4 1.00184 -0.00005 -0.00135 -0.00228 -0.00364 0.99819 D5 -1.11303 -0.00002 -0.00157 -0.00204 -0.00361 -1.11664 D6 -3.12925 -0.00001 -0.00163 -0.00204 -0.00366 -3.13292 D7 2.99872 -0.00002 -0.00131 -0.00198 -0.00329 2.99542 D8 0.88385 0.00002 -0.00153 -0.00173 -0.00326 0.88059 D9 -1.13237 0.00003 -0.00159 -0.00173 -0.00332 -1.13569 D10 1.85869 0.00003 -0.00061 0.00055 -0.00006 1.85864 D11 -2.29977 0.00003 -0.00028 0.00059 0.00031 -2.29945 D12 -0.28302 0.00002 -0.00068 0.00060 -0.00008 -0.28310 D13 -0.29780 0.00001 -0.00070 0.00047 -0.00024 -0.29804 D14 1.82693 0.00000 -0.00037 0.00050 0.00013 1.82705 D15 -2.43951 -0.00001 -0.00078 0.00052 -0.00026 -2.43977 D16 -2.30865 0.00001 -0.00050 0.00042 -0.00007 -2.30873 D17 -0.18393 0.00001 -0.00017 0.00046 0.00029 -0.18363 D18 1.83282 0.00000 -0.00057 0.00048 -0.00010 1.83273 D19 1.99484 0.00007 0.00126 0.00262 0.00388 1.99872 D20 -1.04557 0.00004 0.00085 0.00342 0.00427 -1.04130 D21 -2.18260 0.00003 0.00164 0.00239 0.00403 -2.17858 D22 1.06017 0.00000 0.00122 0.00319 0.00441 1.06459 D23 -0.13897 0.00002 0.00146 0.00238 0.00384 -0.13513 D24 3.10381 0.00000 0.00105 0.00318 0.00423 3.10804 D25 0.18314 -0.00004 -0.00040 0.00032 -0.00009 0.18306 D26 -2.83208 -0.00003 -0.00031 0.00122 0.00091 -2.83117 D27 -3.06594 -0.00002 0.00003 -0.00054 -0.00051 -3.06646 D28 0.20202 -0.00001 0.00012 0.00036 0.00048 0.20251 D29 -1.46844 -0.00007 -0.00050 -0.00031 -0.00082 -1.46927 D30 2.68732 0.00000 -0.00034 0.00021 -0.00013 2.68718 D31 0.63692 -0.00001 0.00008 0.00026 0.00034 0.63726 D32 1.55226 -0.00006 -0.00066 0.00001 -0.00065 1.55161 D33 -0.57516 0.00001 -0.00050 0.00054 0.00004 -0.57512 D34 -2.62556 0.00000 -0.00008 0.00059 0.00051 -2.62505 D35 2.79684 0.00002 0.00037 0.00074 0.00111 2.79795 D36 -0.21053 0.00000 0.00052 0.00025 0.00077 -0.20976 D37 -0.21643 0.00001 0.00054 0.00041 0.00095 -0.21548 D38 3.05938 0.00000 0.00069 -0.00008 0.00061 3.05999 D39 -1.15385 0.00005 0.00105 0.00186 0.00291 -1.15094 D40 2.99732 0.00004 0.00079 0.00170 0.00248 2.99980 D41 0.99708 0.00004 0.00097 0.00185 0.00282 0.99990 D42 0.98114 -0.00001 0.00078 0.00127 0.00205 0.98319 D43 -1.15087 -0.00002 0.00051 0.00111 0.00162 -1.14925 D44 3.13207 -0.00002 0.00069 0.00126 0.00195 3.13403 D45 3.00009 -0.00003 0.00037 0.00132 0.00169 3.00178 D46 0.86808 -0.00003 0.00010 0.00116 0.00126 0.86934 D47 -1.13216 -0.00004 0.00028 0.00131 0.00159 -1.13057 D48 1.27011 -0.00001 0.00033 -0.00190 -0.00157 1.26854 D49 -1.90527 -0.00001 0.00030 -0.00150 -0.00120 -1.90647 D50 -1.75480 0.00000 0.00042 -0.00108 -0.00066 -1.75546 D51 1.35300 -0.00001 0.00039 -0.00068 -0.00029 1.35271 D52 -1.17544 -0.00002 -0.00015 -0.00146 -0.00162 -1.17706 D53 2.00719 -0.00002 0.00003 -0.00201 -0.00199 2.00521 D54 1.84206 -0.00001 -0.00028 -0.00103 -0.00132 1.84074 D55 -1.25849 -0.00001 -0.00010 -0.00158 -0.00168 -1.26018 D56 0.00738 -0.00001 -0.00007 0.00036 0.00028 0.00766 D57 -3.09830 0.00000 -0.00003 -0.00008 -0.00011 -3.09841 D58 3.10543 -0.00001 -0.00026 0.00092 0.00066 3.10609 D59 -0.00025 0.00000 -0.00023 0.00049 0.00027 0.00002 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008739 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-9.537046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203528 0.571323 -0.344295 2 6 0 1.302767 1.786252 -0.026561 3 6 0 -0.119018 1.476881 -0.381360 4 6 0 -0.183906 -1.385781 -0.547036 5 6 0 1.202532 -1.822972 -0.186143 6 6 0 1.934396 -0.666038 0.532132 7 1 0 -1.020736 1.682612 1.544644 8 1 0 2.100462 0.307426 -1.414225 9 1 0 1.657659 2.666685 -0.599582 10 6 0 -1.119247 1.381284 0.502324 11 6 0 -1.229235 -1.434864 0.288262 12 1 0 1.766714 -2.133081 -1.086131 13 1 0 2.896675 -1.050974 0.920198 14 6 0 -2.442940 -0.627465 0.064433 15 6 0 -2.391552 0.711181 0.170758 16 1 0 -1.204490 -1.970546 1.236445 17 1 0 -3.362639 -1.167803 -0.145915 18 1 0 -3.265695 1.347101 0.053927 19 1 0 -0.266886 -0.903860 -1.523190 20 1 0 -0.275463 1.230263 -1.434201 21 1 0 1.406556 2.062951 1.040763 22 1 0 3.259127 0.880627 -0.216382 23 1 0 1.344559 -0.371137 1.423107 24 1 0 1.186489 -2.710138 0.477987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545438 0.000000 3 C 2.493117 1.497687 0.000000 4 C 3.093736 3.541593 2.868186 0.000000 5 C 2.599933 3.614140 3.560005 1.497861 0.000000 6 C 1.540005 2.593225 3.105331 2.483916 1.545976 7 H 3.898581 2.806794 2.136566 3.806632 4.497518 8 H 1.106804 2.179187 2.713029 2.972760 2.617835 9 H 2.180295 1.108812 2.149381 4.451584 4.531566 10 C 3.523299 2.511945 1.338093 3.103654 4.016454 11 C 4.026013 4.109225 3.187355 1.338972 2.507823 12 H 2.838120 4.086454 4.133341 2.157312 1.106547 13 H 2.170539 3.389210 4.144696 3.428534 2.165661 14 C 4.815996 4.456975 3.166641 2.460116 3.844670 15 C 4.625970 3.852622 2.460800 3.128287 4.412114 16 H 4.535904 4.689888 3.959835 2.136433 2.799873 17 H 5.834906 5.523287 4.191762 3.211348 4.612120 18 H 5.538304 4.590226 3.179291 4.162599 5.483799 19 H 3.109486 3.455490 2.644535 1.091793 2.188984 20 H 2.787023 2.186638 1.092598 2.763898 3.614466 21 H 2.185979 1.107482 2.166400 4.116361 4.080113 22 H 1.107393 2.164148 3.434327 4.135264 3.397049 23 H 2.179396 2.599540 2.968725 2.692057 2.172023 24 H 3.532493 4.526103 4.469223 2.163925 1.108327 6 7 8 9 10 6 C 0.000000 7 H 3.908215 0.000000 8 H 2.182548 4.515299 0.000000 9 H 3.530495 3.569301 2.534920 0.000000 10 C 3.676568 1.089466 3.897802 3.252331 0.000000 11 C 3.264832 3.367585 4.125642 5.093636 2.826413 12 H 2.190686 5.408361 2.484976 4.825595 4.816920 13 H 1.106685 4.817524 2.815801 4.203079 4.713611 14 C 4.402420 3.090331 4.868568 5.301627 2.445196 15 C 4.554245 2.170340 4.780521 4.562184 1.475714 16 H 3.471370 3.670738 4.810189 5.750374 3.432341 17 H 5.363777 4.058001 5.799171 6.333444 3.457003 18 H 5.596638 2.715630 5.659685 5.138851 2.193050 19 H 3.021018 4.082859 2.661471 4.160014 3.170349 20 H 3.513673 3.103800 2.548930 2.548894 2.117760 21 H 2.825721 2.508047 3.096828 1.765865 2.671005 22 H 2.169644 4.696981 1.762354 2.429309 4.465127 23 H 1.108473 3.134849 3.013684 3.663013 3.160564 24 H 2.177302 5.030493 3.677160 5.503942 4.696461 11 12 13 14 15 11 C 0.000000 12 H 3.369298 0.000000 13 H 4.191640 2.544233 0.000000 14 C 1.474813 4.616477 5.424313 0.000000 15 C 2.443419 5.192376 5.624250 1.343845 0.000000 16 H 1.089320 3.774762 4.214876 2.170538 3.120331 17 H 2.193455 5.303398 6.350532 1.087225 2.138662 18 H 3.455635 6.223868 6.669032 2.139146 1.087277 19 H 2.118830 2.416099 3.999988 2.707794 3.161016 20 H 3.313527 3.950154 4.561764 3.224130 2.706136 21 H 4.443912 4.718058 3.454203 4.796892 4.124295 22 H 5.075585 3.473643 2.270301 5.904809 5.666459 23 H 3.007292 3.094986 1.767529 4.031978 4.086357 24 H 2.738255 1.765253 2.423451 4.204914 4.960059 16 17 18 19 20 16 H 0.000000 17 H 2.685689 0.000000 18 H 4.080894 2.524694 0.000000 19 H 3.103628 3.398564 4.067798 0.000000 20 H 4.270904 4.115952 3.342105 2.135995 0.000000 21 H 4.808840 5.881428 4.828686 4.263359 3.106124 22 H 5.492156 6.931726 6.547058 4.162320 3.754818 23 H 3.015063 5.025358 5.106999 3.400179 3.654198 24 H 2.615155 4.843822 6.038456 3.062621 4.617415 21 22 23 24 21 H 0.000000 22 H 2.531862 0.000000 23 H 2.464713 2.814322 0.000000 24 H 4.811188 4.203757 2.527680 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 -2.214625 -0.524092 -0.248434 2 6 0 -1.324851 -1.761341 0.008269 3 6 0 0.083288 -1.476703 -0.415041 4 6 0 0.200397 1.385933 -0.549558 5 6 0 -1.156296 1.846828 -0.113040 6 6 0 -1.875059 0.695942 0.627825 7 1 0 1.077249 -1.726030 1.459738 8 1 0 -2.160545 -0.248454 -1.319000 9 1 0 -1.727038 -2.626741 -0.556348 10 6 0 1.128980 -1.413237 0.417423 11 6 0 1.287672 1.402601 0.231723 12 1 0 -1.758823 2.180184 -0.979228 13 1 0 -2.807964 1.095514 1.069165 14 6 0 2.471011 0.573376 -0.063517 15 6 0 2.396703 -0.765200 0.029274 16 1 0 1.322568 1.926278 1.186272 17 1 0 3.390078 1.097365 -0.314138 18 1 0 3.250079 -1.417402 -0.139701 19 1 0 0.223366 0.915166 -1.534374 20 1 0 0.191169 -1.219660 -1.471478 21 1 0 -1.380057 -2.049729 1.076117 22 1 0 -3.268676 -0.813244 -0.070422 23 1 0 -1.247051 0.377378 1.483883 24 1 0 -1.087665 2.724747 0.559966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9206161 1.2461475 0.8309225 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 301.1100857794 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000061 -0.000787 Ang= -0.09 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) = 0.495643856295E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 1.0014 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 -0.000083438 -0.000025940 0.000021485 2 6 -0.000026398 -0.000063216 0.000048757 3 6 0.000080519 -0.000055182 -0.000004393 4 6 -0.000036104 0.000038254 0.000034059 5 6 -0.000032000 -0.000123461 0.000133439 6 6 0.000074879 0.000089989 -0.000162602 7 1 -0.000004769 -0.000001284 0.000014504 8 1 -0.000040240 -0.000003310 -0.000019257 9 1 0.000019918 0.000009602 -0.000011934 10 6 -0.000009889 0.000022120 0.000038353 11 6 -0.000006064 0.000002984 -0.000039134 12 1 0.000023120 0.000001182 -0.000043520 13 1 0.000016851 -0.000004889 0.000011783 14 6 0.000004393 -0.000006974 -0.000017330 15 6 -0.000007060 0.000062523 -0.000038360 16 1 0.000018746 -0.000003148 0.000008844 17 1 0.000004200 -0.000022837 0.000002888 18 1 -0.000006341 -0.000008547 0.000018111 19 1 0.000015779 0.000022053 -0.000003589 20 1 0.000011184 -0.000013533 -0.000022944 21 1 0.000005697 -0.000012440 -0.000010244 22 1 0.000009603 0.000006613 0.000024792 23 1 -0.000063060 0.000039599 0.000059785 24 1 0.000030473 0.000049842 -0.000043493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162602 RMS 0.000043543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120999 RMS 0.000024205 Search for a local minimum. Step number 21 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 16 17 18 19 20 21 DE= -1.50D-06 DEPred=-9.54D-07 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 3.1024D+00 5.0115D-02 Trust test= 1.57D+00 RLast= 1.67D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00137 0.00232 0.00375 0.01050 0.01169 Eigenvalues --- 0.01665 0.01850 0.01974 0.02099 0.02270 Eigenvalues --- 0.02521 0.02877 0.03347 0.04134 0.04536 Eigenvalues --- 0.04737 0.04858 0.04940 0.05529 0.05817 Eigenvalues --- 0.06784 0.07437 0.08718 0.09023 0.09164 Eigenvalues --- 0.09347 0.10727 0.11380 0.12478 0.12941 Eigenvalues --- 0.15049 0.15499 0.15862 0.15961 0.16002 Eigenvalues --- 0.16029 0.16068 0.18083 0.21212 0.21712 Eigenvalues --- 0.22050 0.22575 0.25945 0.27577 0.28121 Eigenvalues --- 0.28367 0.29064 0.31361 0.31817 0.32076 Eigenvalues --- 0.32322 0.32734 0.33393 0.33779 0.33872 Eigenvalues --- 0.34303 0.34770 0.34934 0.35066 0.35709 Eigenvalues --- 0.36655 0.38077 0.44000 0.57091 0.58246 Eigenvalues --- 0.66029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.87224067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51974 -0.48185 -0.10157 0.05788 0.00580 Iteration 1 RMS(Cart)= 0.00148859 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92045 -0.00010 0.00010 -0.00036 -0.00027 2.92018 R2 2.91019 -0.00012 -0.00026 0.00000 -0.00026 2.90993 R3 2.09156 0.00002 0.00009 0.00000 0.00009 2.09165 R4 2.09267 0.00001 -0.00002 0.00005 0.00003 2.09270 R5 2.83022 -0.00006 0.00005 -0.00022 -0.00017 2.83005 R6 2.09535 0.00002 0.00001 0.00005 0.00006 2.09541 R7 2.09284 -0.00001 0.00001 -0.00006 -0.00005 2.09279 R8 2.52863 0.00003 -0.00006 0.00007 0.00001 2.52864 R9 2.06471 0.00002 0.00001 0.00008 0.00009 2.06480 R10 2.83055 0.00002 0.00002 0.00011 0.00013 2.83068 R11 2.53029 -0.00003 -0.00003 -0.00005 -0.00008 2.53021 R12 2.06319 0.00001 0.00013 -0.00002 0.00012 2.06330 R13 2.92147 -0.00001 -0.00018 0.00016 -0.00002 2.92145 R14 2.09107 0.00005 0.00022 0.00009 0.00030 2.09138 R15 2.09443 -0.00007 -0.00011 -0.00019 -0.00030 2.09413 R16 2.09133 0.00002 -0.00003 0.00008 0.00005 2.09138 R17 2.09471 0.00009 0.00022 0.00020 0.00042 2.09513 R18 2.05879 0.00001 0.00006 0.00000 0.00005 2.05885 R19 2.78870 0.00000 -0.00014 0.00015 0.00001 2.78870 R20 2.78699 0.00000 0.00011 -0.00007 0.00004 2.78703 R21 2.05852 0.00001 0.00003 0.00001 0.00004 2.05856 R22 2.53950 0.00002 0.00002 0.00004 0.00006 2.53956 R23 2.05456 0.00001 -0.00005 0.00003 -0.00002 2.05454 R24 2.05466 0.00000 -0.00016 0.00006 -0.00011 2.05455 A1 1.99630 0.00001 -0.00023 -0.00019 -0.00041 1.99589 A2 1.90912 -0.00001 0.00024 -0.00024 0.00000 1.90912 A3 1.88838 -0.00001 0.00016 -0.00007 0.00009 1.88847 A4 1.92016 0.00001 -0.00009 0.00020 0.00012 1.92027 A5 1.90209 -0.00002 -0.00008 0.00008 0.00000 1.90209 A6 1.84110 0.00002 0.00002 0.00025 0.00026 1.84136 A7 1.92007 0.00000 -0.00033 -0.00021 -0.00055 1.91953 A8 1.90860 -0.00002 0.00017 -0.00006 0.00011 1.90871 A9 1.91764 0.00000 0.00016 -0.00006 0.00011 1.91775 A10 1.92350 0.00000 0.00013 0.00005 0.00017 1.92368 A11 1.94860 0.00001 0.00001 0.00019 0.00020 1.94881 A12 1.84385 0.00000 -0.00012 0.00010 -0.00002 1.84383 A13 2.17478 0.00001 -0.00008 0.00027 0.00020 2.17498 A14 1.99416 -0.00002 -0.00002 -0.00017 -0.00020 1.99397 A15 2.10973 0.00001 0.00009 -0.00008 0.00001 2.10973 A16 2.16713 0.00002 0.00025 -0.00001 0.00024 2.16737 A17 1.99831 -0.00002 -0.00022 -0.00002 -0.00024 1.99806 A18 2.11134 0.00000 -0.00006 0.00005 0.00000 2.11135 A19 1.90890 -0.00003 0.00026 -0.00024 0.00001 1.90891 A20 1.93667 0.00000 -0.00044 0.00013 -0.00030 1.93637 A21 1.94401 0.00003 0.00039 0.00006 0.00044 1.94445 A22 1.92436 -0.00001 -0.00021 -0.00004 -0.00025 1.92410 A23 1.90442 0.00001 0.00016 0.00005 0.00021 1.90463 A24 1.84462 0.00000 -0.00016 0.00006 -0.00010 1.84452 A25 2.00381 0.00001 0.00027 -0.00011 0.00016 2.00396 A26 1.90400 0.00000 0.00011 0.00006 0.00017 1.90417 A27 1.91418 -0.00002 -0.00025 0.00002 -0.00023 1.91395 A28 1.89046 -0.00001 0.00002 0.00010 0.00011 1.89058 A29 1.89720 0.00001 -0.00008 -0.00011 -0.00018 1.89701 A30 1.84769 0.00001 -0.00010 0.00006 -0.00004 1.84765 A31 2.14656 0.00002 0.00003 0.00019 0.00022 2.14678 A32 2.12766 -0.00002 -0.00007 -0.00030 -0.00037 2.12729 A33 2.00260 0.00001 -0.00003 0.00014 0.00011 2.00271 A34 2.12672 0.00001 0.00011 0.00011 0.00022 2.12694 A35 2.14516 -0.00002 -0.00008 -0.00014 -0.00022 2.14494 A36 2.00426 0.00001 -0.00001 0.00002 0.00002 2.00427 A37 2.09655 0.00000 0.00012 0.00006 0.00019 2.09673 A38 2.04141 -0.00002 -0.00016 -0.00018 -0.00034 2.04106 A39 2.14447 0.00002 0.00004 0.00011 0.00015 2.14462 A40 2.09795 -0.00003 -0.00021 -0.00003 -0.00024 2.09771 A41 2.03948 0.00002 0.00014 0.00010 0.00024 2.03972 A42 2.14524 0.00001 0.00006 -0.00008 -0.00002 2.14522 D1 -1.16440 -0.00003 -0.00245 -0.00004 -0.00249 -1.16689 D2 3.00395 -0.00002 -0.00250 0.00007 -0.00243 3.00152 D3 0.98768 -0.00001 -0.00255 0.00002 -0.00253 0.98514 D4 0.99819 -0.00002 -0.00254 -0.00010 -0.00264 0.99555 D5 -1.11664 -0.00001 -0.00260 0.00002 -0.00258 -1.11922 D6 -3.13292 0.00000 -0.00264 -0.00004 -0.00268 -3.13560 D7 2.99542 -0.00001 -0.00231 0.00003 -0.00228 2.99314 D8 0.88059 0.00001 -0.00237 0.00015 -0.00222 0.87837 D9 -1.13569 0.00001 -0.00241 0.00009 -0.00233 -1.13801 D10 1.85864 0.00002 0.00015 0.00025 0.00040 1.85903 D11 -2.29945 0.00002 0.00045 0.00034 0.00078 -2.29867 D12 -0.28310 0.00002 0.00025 0.00045 0.00071 -0.28239 D13 -0.29804 0.00002 0.00007 0.00054 0.00061 -0.29743 D14 1.82705 0.00001 0.00037 0.00063 0.00100 1.82806 D15 -2.43977 0.00001 0.00017 0.00075 0.00092 -2.43885 D16 -2.30873 0.00000 0.00015 0.00009 0.00023 -2.30849 D17 -0.18363 0.00000 0.00044 0.00018 0.00062 -0.18301 D18 1.83273 -0.00001 0.00025 0.00030 0.00054 1.83327 D19 1.99872 0.00003 0.00161 0.00118 0.00279 2.00151 D20 -1.04130 0.00001 0.00173 0.00101 0.00273 -1.03857 D21 -2.17858 0.00001 0.00169 0.00100 0.00269 -2.17589 D22 1.06459 -0.00001 0.00181 0.00082 0.00263 1.06721 D23 -0.13513 0.00002 0.00163 0.00127 0.00290 -0.13223 D24 3.10804 0.00000 0.00174 0.00110 0.00284 3.11088 D25 0.18306 -0.00003 -0.00006 -0.00011 -0.00017 0.18288 D26 -2.83117 -0.00003 0.00053 -0.00036 0.00017 -2.83099 D27 -3.06646 -0.00001 -0.00020 0.00008 -0.00012 -3.06658 D28 0.20251 -0.00001 0.00040 -0.00017 0.00023 0.20273 D29 -1.46927 -0.00004 -0.00092 -0.00033 -0.00125 -1.47051 D30 2.68718 0.00000 -0.00054 -0.00020 -0.00074 2.68644 D31 0.63726 -0.00002 -0.00030 -0.00040 -0.00070 0.63656 D32 1.55161 -0.00003 -0.00113 -0.00014 -0.00127 1.55034 D33 -0.57512 0.00001 -0.00075 -0.00001 -0.00076 -0.57589 D34 -2.62505 -0.00001 -0.00051 -0.00020 -0.00072 -2.62577 D35 2.79795 0.00002 0.00044 0.00025 0.00069 2.79865 D36 -0.20976 0.00001 0.00029 0.00035 0.00063 -0.20913 D37 -0.21548 0.00001 0.00067 0.00005 0.00073 -0.21476 D38 3.05999 0.00000 0.00052 0.00015 0.00067 3.06065 D39 -1.15094 0.00002 0.00196 0.00022 0.00217 -1.14877 D40 2.99980 0.00002 0.00162 0.00015 0.00176 3.00156 D41 0.99990 0.00001 0.00176 0.00008 0.00184 1.00174 D42 0.98319 -0.00001 0.00144 0.00020 0.00164 0.98483 D43 -1.14925 -0.00001 0.00110 0.00012 0.00123 -1.14803 D44 3.13403 -0.00001 0.00125 0.00006 0.00131 3.13533 D45 3.00178 -0.00001 0.00122 0.00028 0.00149 3.00327 D46 0.86934 -0.00001 0.00088 0.00020 0.00108 0.87041 D47 -1.13057 -0.00002 0.00102 0.00014 0.00116 -1.12941 D48 1.26854 0.00000 -0.00015 -0.00106 -0.00121 1.26734 D49 -1.90647 -0.00002 -0.00026 -0.00134 -0.00160 -1.90807 D50 -1.75546 -0.00001 0.00040 -0.00130 -0.00090 -1.75636 D51 1.35271 -0.00002 0.00029 -0.00158 -0.00129 1.35141 D52 -1.17706 -0.00001 -0.00061 -0.00019 -0.00080 -1.17786 D53 2.00521 -0.00001 -0.00075 0.00016 -0.00059 2.00462 D54 1.84074 0.00000 -0.00047 -0.00029 -0.00076 1.83997 D55 -1.26018 0.00000 -0.00061 0.00005 -0.00055 -1.26073 D56 0.00766 -0.00001 0.00007 0.00013 0.00020 0.00786 D57 -3.09841 0.00000 0.00019 0.00043 0.00062 -3.09779 D58 3.10609 -0.00001 0.00021 -0.00024 -0.00003 3.10606 D59 0.00002 0.00000 0.00032 0.00006 0.00038 0.00040 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005683 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-4.423078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202890 0.571175 -0.345331 2 6 0 1.302531 1.785624 -0.025327 3 6 0 -0.119074 1.476457 -0.380651 4 6 0 -0.183439 -1.385627 -0.546562 5 6 0 1.202796 -1.823379 -0.185279 6 6 0 1.935567 -0.666111 0.531512 7 1 0 -1.022418 1.684101 1.544561 8 1 0 2.097494 0.307476 -1.415133 9 1 0 1.657396 2.667066 -0.596873 10 6 0 -1.120036 1.382038 0.502340 11 6 0 -1.229156 -1.434120 0.288220 12 1 0 1.766642 -2.134459 -1.085340 13 1 0 2.898490 -1.050700 0.918395 14 6 0 -2.442858 -0.626918 0.063525 15 6 0 -2.392049 0.711773 0.169969 16 1 0 -1.204696 -1.969315 1.236711 17 1 0 -3.362140 -1.167736 -0.147364 18 1 0 -3.266404 1.347288 0.053039 19 1 0 -0.265720 -0.903713 -1.522847 20 1 0 -0.274789 1.228949 -1.433439 21 1 0 1.406454 2.060473 1.042435 22 1 0 3.258706 0.880606 -0.219390 23 1 0 1.346763 -0.371080 1.423404 24 1 0 1.186706 -2.709944 0.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545294 0.000000 3 C 2.492448 1.497598 0.000000 4 C 3.092593 3.540709 2.867611 0.000000 5 C 2.599941 3.613922 3.560116 1.497932 0.000000 6 C 1.539868 2.592645 3.105509 2.483975 1.545966 7 H 3.900373 2.807177 2.136724 3.807875 4.499594 8 H 1.106852 2.179093 2.711059 2.970466 2.617932 9 H 2.180273 1.108844 2.149453 4.451463 4.532126 10 C 3.523901 2.512000 1.338100 3.104412 4.017843 11 C 4.025113 4.107858 3.186084 1.338931 2.508010 12 H 2.838729 4.087307 4.134154 2.157278 1.106708 13 H 2.170563 3.388574 4.144844 3.428784 2.165758 14 C 4.815139 4.456028 3.165667 2.460248 3.845025 15 C 4.625880 3.852430 2.460558 3.128971 4.413174 16 H 4.535261 4.688123 3.958255 2.136286 2.799888 17 H 5.833743 5.522353 4.190902 3.211071 4.611935 18 H 5.538431 4.590582 3.179694 4.163294 5.484858 19 H 3.107390 3.454636 2.644111 1.091854 2.188930 20 H 2.784877 2.186460 1.092644 2.762409 3.613567 21 H 2.185913 1.107456 2.166445 4.114399 4.078366 22 H 1.107410 2.164103 3.433722 4.134152 3.396979 23 H 2.179272 2.598490 2.969290 2.692877 2.172041 24 H 3.532497 4.525294 4.468857 2.164182 1.108168 6 7 8 9 10 6 C 0.000000 7 H 3.911450 0.000000 8 H 2.182548 4.515389 0.000000 9 H 3.529972 3.568384 2.535921 0.000000 10 C 3.678651 1.089495 3.896650 3.251722 0.000000 11 C 3.265654 3.368151 4.123247 5.092671 2.826393 12 H 2.190614 5.410789 2.486217 4.827544 4.818650 13 H 1.106710 4.821280 2.816308 4.202158 4.715916 14 C 4.403539 3.090619 4.865626 5.300805 2.445060 15 C 4.556045 2.170442 4.778284 4.561713 1.475718 16 H 3.472305 3.670892 4.808379 5.748881 3.431914 17 H 5.364531 4.058311 5.795782 6.332733 3.456949 18 H 5.598501 2.715429 5.657573 5.138872 2.193166 19 H 3.020349 4.083916 2.657698 4.160079 3.171102 20 H 3.512544 3.103965 2.545029 2.549777 2.117809 21 H 2.824052 2.508626 3.096801 1.765860 2.671166 22 H 2.169535 4.699484 1.762582 2.428606 4.466062 23 H 1.108696 3.138704 3.013524 3.661740 3.163364 24 H 2.177329 5.032143 3.677440 5.503827 4.697435 11 12 13 14 15 11 C 0.000000 12 H 3.369265 0.000000 13 H 4.193041 2.543731 0.000000 14 C 1.474834 4.616542 5.425900 0.000000 15 C 2.443596 5.193414 5.626389 1.343876 0.000000 16 H 1.089342 3.774658 4.216789 2.170585 3.120253 17 H 2.193243 5.302712 6.351773 1.087216 2.138768 18 H 3.455708 6.224951 6.671214 2.139118 1.087220 19 H 2.118845 2.415915 3.999186 2.707973 3.161755 20 H 3.311626 3.949827 4.560441 3.222680 2.705768 21 H 4.441561 4.717481 3.452674 4.795574 4.124175 22 H 5.075089 3.473722 2.270298 5.904278 5.666670 23 H 3.008995 3.095094 1.767703 4.034346 4.089301 24 H 2.738733 1.765185 2.424051 4.205434 4.960985 16 17 18 19 20 16 H 0.000000 17 H 2.685657 0.000000 18 H 4.080634 2.524812 0.000000 19 H 3.103602 3.398452 4.068725 0.000000 20 H 4.268879 4.114587 3.342660 2.134555 0.000000 21 H 4.805730 5.880174 4.829403 4.261835 3.106117 22 H 5.492198 6.930837 6.547448 4.159853 3.752446 23 H 3.016480 5.027498 5.109990 3.400617 3.653913 24 H 2.615507 4.843885 6.039296 3.062834 4.616249 21 22 23 24 21 H 0.000000 22 H 2.532811 0.000000 23 H 2.461940 2.814430 0.000000 24 H 4.808554 4.203989 2.527266 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 -2.213480 -0.526071 -0.249875 2 6 0 -1.322770 -1.761997 0.009075 3 6 0 0.084930 -1.476073 -0.414513 4 6 0 0.198621 1.386133 -0.548836 5 6 0 -1.158365 1.846150 -0.112060 6 6 0 -1.877057 0.694141 0.627106 7 1 0 1.080423 -1.726587 1.459473 8 1 0 -2.157199 -0.250475 -1.320389 9 1 0 -1.723922 -2.628754 -0.554258 10 6 0 1.131112 -1.412847 0.417362 11 6 0 1.286117 1.403202 0.232059 12 1 0 -1.760756 2.179983 -0.978365 13 1 0 -2.811138 1.092390 1.067218 14 6 0 2.470292 0.575422 -0.063991 15 6 0 2.397907 -0.763299 0.028694 16 1 0 1.320640 1.926286 1.186971 17 1 0 3.388430 1.100869 -0.314924 18 1 0 3.252179 -1.414213 -0.140356 19 1 0 0.221499 0.915549 -1.533808 20 1 0 0.191992 -1.217872 -1.470799 21 1 0 -1.377909 -2.048742 1.077343 22 1 0 -3.267583 -0.816408 -0.074010 23 1 0 -1.249835 0.375971 1.484176 24 1 0 -1.090654 2.723437 0.561603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209640 1.2460349 0.8308866 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 301.1133787513 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_rxt4_fw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000039 -0.000492 Ang= -0.06 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) = 0.495639171853E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0014 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 0.000008762 -0.000038253 -0.000006245 2 6 -0.000012750 0.000011675 0.000023027 3 6 0.000015578 0.000003467 0.000000751 4 6 0.000017058 0.000033654 0.000006544 5 6 -0.000001437 -0.000052803 -0.000006279 6 6 -0.000000977 0.000030974 -0.000014083 7 1 -0.000003930 0.000002143 -0.000017700 8 1 -0.000003871 -0.000001536 -0.000003094 9 1 0.000004491 0.000003778 -0.000007986 10 6 -0.000013903 0.000010116 0.000031503 11 6 0.000002272 0.000001075 -0.000014409 12 1 -0.000008201 0.000008329 0.000005745 13 1 -0.000001692 -0.000003975 0.000000703 14 6 0.000016419 -0.000001151 0.000002568 15 6 0.000009973 -0.000013750 0.000000535 16 1 -0.000000912 -0.000006928 0.000004328 17 1 -0.000012854 -0.000007371 -0.000002894 18 1 -0.000012781 0.000011434 -0.000000152 19 1 0.000005115 -0.000002805 0.000011208 20 1 -0.000009897 -0.000004514 -0.000012845 21 1 -0.000000624 0.000002055 -0.000000471 22 1 0.000008668 0.000000081 0.000003595 23 1 -0.000008070 -0.000003890 -0.000003809 24 1 0.000003561 0.000018194 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052803 RMS 0.000013122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029288 RMS 0.000006970 Search for a local minimum. Step number 22 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 16 17 18 19 20 21 22 DE= -4.68D-07 DEPred=-4.42D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.21D-02 DXMaxT set to 1.84D+00 ITU= 0 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 0 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00137 0.00227 0.00386 0.01046 0.01070 Eigenvalues --- 0.01666 0.01859 0.01972 0.02094 0.02265 Eigenvalues --- 0.02547 0.02875 0.03342 0.04170 0.04535 Eigenvalues --- 0.04643 0.04835 0.05023 0.05496 0.05818 Eigenvalues --- 0.06748 0.07519 0.08749 0.08991 0.09150 Eigenvalues --- 0.09333 0.10735 0.11269 0.12482 0.12927 Eigenvalues --- 0.15042 0.15522 0.15854 0.15965 0.16003 Eigenvalues --- 0.16033 0.16078 0.18155 0.21057 0.21668 Eigenvalues --- 0.22022 0.22494 0.25612 0.27474 0.28135 Eigenvalues --- 0.28421 0.29589 0.30931 0.31911 0.32116 Eigenvalues --- 0.32320 0.32707 0.33413 0.33856 0.33864 Eigenvalues --- 0.34398 0.34778 0.34941 0.35147 0.35820 Eigenvalues --- 0.36720 0.37944 0.43945 0.57150 0.58416 Eigenvalues --- 0.65978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.62346385D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06713 -0.00886 -0.10086 0.06652 -0.02394 Iteration 1 RMS(Cart)= 0.00028527 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92018 0.00003 -0.00001 0.00015 0.00014 2.92032 R2 2.90993 -0.00002 -0.00003 -0.00007 -0.00010 2.90983 R3 2.09165 0.00000 0.00002 0.00000 0.00002 2.09167 R4 2.09270 0.00001 0.00001 0.00002 0.00003 2.09273 R5 2.83005 0.00000 -0.00001 0.00003 0.00002 2.83007 R6 2.09541 0.00001 0.00001 0.00003 0.00004 2.09545 R7 2.09279 0.00000 0.00000 0.00000 -0.00001 2.09278 R8 2.52864 0.00001 0.00001 0.00002 0.00002 2.52867 R9 2.06480 0.00001 0.00001 0.00005 0.00006 2.06486 R10 2.83068 -0.00001 -0.00004 0.00002 -0.00003 2.83065 R11 2.53021 0.00000 -0.00002 0.00002 -0.00001 2.53020 R12 2.06330 -0.00001 0.00001 -0.00003 -0.00002 2.06328 R13 2.92145 -0.00001 -0.00001 0.00004 0.00003 2.92148 R14 2.09138 -0.00001 0.00002 -0.00004 -0.00002 2.09135 R15 2.09413 -0.00001 -0.00007 -0.00003 -0.00009 2.09404 R16 2.09138 0.00000 -0.00002 0.00001 -0.00001 2.09137 R17 2.09513 0.00000 0.00007 -0.00003 0.00004 2.09517 R18 2.05885 -0.00002 0.00001 -0.00006 -0.00005 2.05879 R19 2.78870 0.00000 0.00003 -0.00001 0.00002 2.78872 R20 2.78703 0.00000 0.00000 0.00000 0.00000 2.78703 R21 2.05856 0.00001 0.00000 0.00003 0.00002 2.05858 R22 2.53956 0.00000 0.00003 -0.00001 0.00002 2.53958 R23 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R24 2.05455 0.00002 0.00000 0.00004 0.00004 2.05459 A1 1.99589 0.00000 0.00000 -0.00002 -0.00002 1.99587 A2 1.90912 0.00000 -0.00003 0.00002 -0.00001 1.90911 A3 1.88847 0.00000 -0.00002 0.00003 0.00002 1.88848 A4 1.92027 0.00000 0.00002 -0.00002 0.00000 1.92027 A5 1.90209 0.00000 -0.00003 -0.00002 -0.00005 1.90204 A6 1.84136 0.00000 0.00005 0.00002 0.00007 1.84143 A7 1.91953 0.00000 -0.00004 0.00003 -0.00001 1.91952 A8 1.90871 -0.00001 -0.00005 -0.00002 -0.00007 1.90865 A9 1.91775 0.00000 0.00003 0.00002 0.00005 1.91780 A10 1.92368 0.00000 0.00000 -0.00002 -0.00002 1.92366 A11 1.94881 0.00000 0.00005 -0.00002 0.00004 1.94884 A12 1.84383 0.00000 0.00000 0.00000 0.00000 1.84383 A13 2.17498 0.00000 0.00002 0.00008 0.00010 2.17508 A14 1.99397 0.00001 -0.00002 0.00001 -0.00001 1.99396 A15 2.10973 -0.00001 -0.00001 -0.00009 -0.00010 2.10963 A16 2.16737 0.00000 0.00003 -0.00003 0.00000 2.16737 A17 1.99806 -0.00001 -0.00004 0.00001 -0.00003 1.99803 A18 2.11135 0.00000 0.00001 0.00003 0.00004 2.11138 A19 1.90891 -0.00002 -0.00008 -0.00015 -0.00024 1.90868 A20 1.93637 0.00000 0.00000 0.00002 0.00002 1.93638 A21 1.94445 0.00001 0.00004 0.00007 0.00011 1.94456 A22 1.92410 0.00000 -0.00001 0.00001 0.00001 1.92411 A23 1.90463 0.00000 0.00002 -0.00001 0.00000 1.90463 A24 1.84452 0.00000 0.00004 0.00007 0.00011 1.84463 A25 2.00396 0.00000 0.00001 -0.00003 -0.00002 2.00394 A26 1.90417 0.00000 0.00002 0.00006 0.00008 1.90425 A27 1.91395 0.00000 0.00001 -0.00002 -0.00001 1.91393 A28 1.89058 0.00000 -0.00003 0.00005 0.00002 1.89060 A29 1.89701 0.00000 -0.00004 -0.00007 -0.00011 1.89690 A30 1.84765 0.00000 0.00003 0.00003 0.00005 1.84771 A31 2.14678 0.00001 0.00002 0.00005 0.00007 2.14685 A32 2.12729 -0.00001 -0.00002 -0.00010 -0.00012 2.12717 A33 2.00271 0.00001 -0.00001 0.00006 0.00005 2.00276 A34 2.12694 0.00001 0.00000 0.00006 0.00006 2.12700 A35 2.14494 0.00000 -0.00002 -0.00002 -0.00004 2.14489 A36 2.00427 0.00000 0.00003 -0.00003 0.00000 2.00427 A37 2.09673 0.00001 0.00004 0.00006 0.00010 2.09683 A38 2.04106 0.00000 -0.00005 -0.00003 -0.00009 2.04098 A39 2.14462 0.00000 0.00002 -0.00003 -0.00001 2.14460 A40 2.09771 0.00000 0.00002 0.00005 0.00007 2.09778 A41 2.03972 0.00000 0.00001 -0.00003 -0.00002 2.03970 A42 2.14522 0.00000 -0.00002 -0.00002 -0.00004 2.14518 D1 -1.16689 0.00000 -0.00033 0.00019 -0.00014 -1.16703 D2 3.00152 0.00000 -0.00027 0.00021 -0.00007 3.00146 D3 0.98514 0.00000 -0.00026 0.00020 -0.00006 0.98508 D4 0.99555 0.00000 -0.00032 0.00016 -0.00016 0.99539 D5 -1.11922 0.00000 -0.00027 0.00018 -0.00009 -1.11931 D6 -3.13560 0.00000 -0.00026 0.00018 -0.00008 -3.13568 D7 2.99314 0.00000 -0.00028 0.00021 -0.00007 2.99307 D8 0.87837 0.00000 -0.00023 0.00023 0.00000 0.87837 D9 -1.13801 0.00000 -0.00022 0.00022 0.00000 -1.13801 D10 1.85903 0.00001 0.00018 -0.00004 0.00014 1.85917 D11 -2.29867 0.00000 0.00017 0.00004 0.00021 -2.29846 D12 -0.28239 0.00001 0.00022 0.00009 0.00031 -0.28208 D13 -0.29743 0.00000 0.00020 -0.00004 0.00017 -0.29726 D14 1.82806 0.00000 0.00019 0.00005 0.00024 1.82829 D15 -2.43885 0.00000 0.00024 0.00010 0.00034 -2.43851 D16 -2.30849 0.00000 0.00014 -0.00003 0.00011 -2.30839 D17 -0.18301 0.00000 0.00013 0.00005 0.00018 -0.18283 D18 1.83327 0.00000 0.00018 0.00010 0.00028 1.83355 D19 2.00151 0.00000 -0.00016 0.00029 0.00012 2.00164 D20 -1.03857 0.00000 -0.00006 0.00026 0.00020 -1.03837 D21 -2.17589 0.00000 -0.00025 0.00027 0.00002 -2.17587 D22 1.06721 0.00000 -0.00014 0.00024 0.00010 1.06731 D23 -0.13223 0.00000 -0.00021 0.00025 0.00004 -0.13219 D24 3.11088 0.00000 -0.00011 0.00022 0.00011 3.11099 D25 0.18288 0.00000 0.00000 0.00011 0.00011 0.18300 D26 -2.83099 0.00001 0.00013 -0.00001 0.00012 -2.83088 D27 -3.06658 0.00000 -0.00011 0.00015 0.00004 -3.06654 D28 0.20273 0.00000 0.00002 0.00002 0.00004 0.20278 D29 -1.47051 -0.00001 -0.00045 -0.00026 -0.00072 -1.47123 D30 2.68644 0.00000 -0.00039 -0.00019 -0.00058 2.68586 D31 0.63656 -0.00002 -0.00046 -0.00033 -0.00080 0.63576 D32 1.55034 0.00000 -0.00043 -0.00019 -0.00063 1.54972 D33 -0.57589 0.00000 -0.00037 -0.00012 -0.00049 -0.57638 D34 -2.62577 -0.00001 -0.00044 -0.00027 -0.00071 -2.62648 D35 2.79865 0.00001 0.00004 0.00013 0.00016 2.79881 D36 -0.20913 0.00001 -0.00006 0.00008 0.00002 -0.20911 D37 -0.21476 0.00000 0.00002 0.00006 0.00007 -0.21468 D38 3.06065 0.00000 -0.00008 0.00001 -0.00007 3.06058 D39 -1.14877 0.00000 0.00025 0.00004 0.00029 -1.14848 D40 3.00156 0.00000 0.00024 -0.00005 0.00019 3.00175 D41 1.00174 0.00000 0.00024 -0.00007 0.00017 1.00191 D42 0.98483 -0.00001 0.00019 -0.00003 0.00016 0.98499 D43 -1.14803 0.00000 0.00018 -0.00012 0.00006 -1.14797 D44 3.13533 0.00000 0.00018 -0.00014 0.00004 3.13538 D45 3.00327 0.00000 0.00025 0.00006 0.00030 3.00357 D46 0.87041 0.00000 0.00024 -0.00003 0.00020 0.87061 D47 -1.12941 0.00000 0.00024 -0.00005 0.00018 -1.12923 D48 1.26734 -0.00001 0.00020 -0.00055 -0.00035 1.26698 D49 -1.90807 -0.00001 0.00021 -0.00053 -0.00032 -1.90839 D50 -1.75636 -0.00001 0.00031 -0.00067 -0.00035 -1.75672 D51 1.35141 0.00000 0.00033 -0.00065 -0.00032 1.35109 D52 -1.17786 0.00000 0.00020 0.00006 0.00026 -1.17760 D53 2.00462 0.00000 0.00014 0.00015 0.00028 2.00490 D54 1.83997 0.00001 0.00028 0.00010 0.00038 1.84036 D55 -1.26073 0.00000 0.00022 0.00019 0.00041 -1.26032 D56 0.00786 0.00000 -0.00001 0.00013 0.00012 0.00798 D57 -3.09779 -0.00001 -0.00003 0.00011 0.00008 -3.09771 D58 3.10606 0.00000 0.00005 0.00004 0.00009 3.10615 D59 0.00040 0.00000 0.00003 0.00002 0.00005 0.00045 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.565900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5453 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5399 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1069 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1074 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4976 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1088 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1075 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3381 -DE/DX = 0.0 ! ! R9 R(3,20) 1.0926 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4979 -DE/DX = 0.0 ! ! R11 R(4,11) 1.3389 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0919 -DE/DX = 0.0 ! ! R13 R(5,6) 1.546 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1067 -DE/DX = 0.0 ! ! R15 R(5,24) 1.1082 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1067 -DE/DX = 0.0 ! ! R17 R(6,23) 1.1087 -DE/DX = 0.0 ! ! R18 R(7,10) 1.0895 -DE/DX = 0.0 ! ! R19 R(10,15) 1.4757 -DE/DX = 0.0 ! ! R20 R(11,14) 1.4748 -DE/DX = 0.0 ! ! R21 R(11,16) 1.0893 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3439 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0872 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.3561 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.3845 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.2012 -DE/DX = 0.0 ! ! A4 A(6,1,8) 110.0236 -DE/DX = 0.0 ! ! A5 A(6,1,22) 108.9818 -DE/DX = 0.0 ! ! A6 A(8,1,22) 105.5021 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9807 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.3613 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.8788 -DE/DX = 0.0 ! ! A10 A(3,2,9) 110.2185 -DE/DX = 0.0 ! ! A11 A(3,2,21) 111.6583 -DE/DX = 0.0 ! ! A12 A(9,2,21) 105.6437 -DE/DX = 0.0 ! ! A13 A(2,3,10) 124.6171 -DE/DX = 0.0 ! ! A14 A(2,3,20) 114.2459 -DE/DX = 0.0 ! ! A15 A(10,3,20) 120.8788 -DE/DX = 0.0 ! ! A16 A(5,4,11) 124.1813 -DE/DX = 0.0 ! ! A17 A(5,4,19) 114.4805 -DE/DX = 0.0 ! ! A18 A(11,4,19) 120.9712 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3727 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.9456 -DE/DX = 0.0 ! ! A21 A(4,5,24) 111.409 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.2431 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.1273 -DE/DX = 0.0 ! ! A24 A(12,5,24) 105.683 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.8187 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.1011 -DE/DX = 0.0 ! ! A27 A(1,6,23) 109.6611 -DE/DX = 0.0 ! ! A28 A(5,6,13) 108.322 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.6908 -DE/DX = 0.0 ! ! A30 A(13,6,23) 105.8627 -DE/DX = 0.0 ! ! A31 A(3,10,7) 123.0017 -DE/DX = 0.0 ! ! A32 A(3,10,15) 121.8849 -DE/DX = 0.0 ! ! A33 A(7,10,15) 114.7469 -DE/DX = 0.0 ! ! A34 A(4,11,14) 121.8647 -DE/DX = 0.0 ! ! A35 A(4,11,16) 122.8957 -DE/DX = 0.0 ! ! A36 A(14,11,16) 114.8364 -DE/DX = 0.0 ! ! A37 A(11,14,15) 120.134 -DE/DX = 0.0 ! ! A38 A(11,14,17) 116.9444 -DE/DX = 0.0 ! ! A39 A(15,14,17) 122.8776 -DE/DX = 0.0 ! ! A40 A(10,15,14) 120.1901 -DE/DX = 0.0 ! ! A41 A(10,15,18) 116.8676 -DE/DX = 0.0 ! ! A42 A(14,15,18) 122.9122 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -66.8578 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 171.9746 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 56.4446 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 57.0411 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -64.1266 -DE/DX = 0.0 ! ! D6 D(8,1,2,21) -179.6566 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 171.4943 -DE/DX = 0.0 ! ! D8 D(22,1,2,9) 50.3266 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) -65.2034 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 106.5147 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -131.7042 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -16.1798 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -17.0413 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 104.7398 -DE/DX = 0.0 ! ! D15 D(8,1,6,23) -139.7358 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) -132.2669 -DE/DX = 0.0 ! ! D17 D(22,1,6,13) -10.4858 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 105.0386 -DE/DX = 0.0 ! ! D19 D(1,2,3,10) 114.6782 -DE/DX = 0.0 ! ! D20 D(1,2,3,20) -59.5057 -DE/DX = 0.0 ! ! D21 D(9,2,3,10) -124.6694 -DE/DX = 0.0 ! ! D22 D(9,2,3,20) 61.1467 -DE/DX = 0.0 ! ! D23 D(21,2,3,10) -7.5761 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) 178.2401 -DE/DX = 0.0 ! ! D25 D(2,3,10,7) 10.4783 -DE/DX = 0.0 ! ! D26 D(2,3,10,15) -162.204 -DE/DX = 0.0 ! ! D27 D(20,3,10,7) -175.702 -DE/DX = 0.0 ! ! D28 D(20,3,10,15) 11.6157 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -84.2543 -DE/DX = 0.0 ! ! D30 D(11,4,5,12) 153.9217 -DE/DX = 0.0 ! ! D31 D(11,4,5,24) 36.472 -DE/DX = 0.0 ! ! D32 D(19,4,5,6) 88.8281 -DE/DX = 0.0 ! ! D33 D(19,4,5,12) -32.9959 -DE/DX = 0.0 ! ! D34 D(19,4,5,24) -150.4455 -DE/DX = 0.0 ! ! D35 D(5,4,11,14) 160.3506 -DE/DX = 0.0 ! ! D36 D(5,4,11,16) -11.9822 -DE/DX = 0.0 ! ! D37 D(19,4,11,14) -12.3046 -DE/DX = 0.0 ! ! D38 D(19,4,11,16) 175.3626 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -65.8195 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) 171.9769 -DE/DX = 0.0 ! ! D41 D(4,5,6,23) 57.3955 -DE/DX = 0.0 ! ! D42 D(12,5,6,1) 56.4264 -DE/DX = 0.0 ! ! D43 D(12,5,6,13) -65.7772 -DE/DX = 0.0 ! ! D44 D(12,5,6,23) 179.6414 -DE/DX = 0.0 ! ! D45 D(24,5,6,1) 172.0746 -DE/DX = 0.0 ! ! D46 D(24,5,6,13) 49.871 -DE/DX = 0.0 ! ! D47 D(24,5,6,23) -64.7105 -DE/DX = 0.0 ! ! D48 D(3,10,15,14) 72.613 -DE/DX = 0.0 ! ! D49 D(3,10,15,18) -109.3245 -DE/DX = 0.0 ! ! D50 D(7,10,15,14) -100.6322 -DE/DX = 0.0 ! ! D51 D(7,10,15,18) 77.4304 -DE/DX = 0.0 ! ! D52 D(4,11,14,15) -67.4864 -DE/DX = 0.0 ! ! D53 D(4,11,14,17) 114.8561 -DE/DX = 0.0 ! ! D54 D(16,11,14,15) 105.4227 -DE/DX = 0.0 ! ! D55 D(16,11,14,17) -72.2347 -DE/DX = 0.0 ! ! D56 D(11,14,15,10) 0.4506 -DE/DX = 0.0 ! ! D57 D(11,14,15,18) -177.4906 -DE/DX = 0.0 ! ! D58 D(17,14,15,10) 177.964 -DE/DX = 0.0 ! ! D59 D(17,14,15,18) 0.0228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202890 0.571175 -0.345331 2 6 0 1.302531 1.785624 -0.025327 3 6 0 -0.119074 1.476457 -0.380651 4 6 0 -0.183439 -1.385627 -0.546562 5 6 0 1.202796 -1.823379 -0.185279 6 6 0 1.935567 -0.666111 0.531512 7 1 0 -1.022418 1.684101 1.544561 8 1 0 2.097494 0.307476 -1.415133 9 1 0 1.657396 2.667066 -0.596873 10 6 0 -1.120036 1.382038 0.502340 11 6 0 -1.229156 -1.434120 0.288220 12 1 0 1.766642 -2.134459 -1.085340 13 1 0 2.898490 -1.050700 0.918395 14 6 0 -2.442858 -0.626918 0.063525 15 6 0 -2.392049 0.711773 0.169969 16 1 0 -1.204696 -1.969315 1.236711 17 1 0 -3.362140 -1.167736 -0.147364 18 1 0 -3.266404 1.347288 0.053039 19 1 0 -0.265720 -0.903713 -1.522847 20 1 0 -0.274789 1.228949 -1.433439 21 1 0 1.406454 2.060473 1.042435 22 1 0 3.258706 0.880606 -0.219390 23 1 0 1.346763 -0.371080 1.423404 24 1 0 1.186706 -2.709944 0.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545294 0.000000 3 C 2.492448 1.497598 0.000000 4 C 3.092593 3.540709 2.867611 0.000000 5 C 2.599941 3.613922 3.560116 1.497932 0.000000 6 C 1.539868 2.592645 3.105509 2.483975 1.545966 7 H 3.900373 2.807177 2.136724 3.807875 4.499594 8 H 1.106852 2.179093 2.711059 2.970466 2.617932 9 H 2.180273 1.108844 2.149453 4.451463 4.532126 10 C 3.523901 2.512000 1.338100 3.104412 4.017843 11 C 4.025113 4.107858 3.186084 1.338931 2.508010 12 H 2.838729 4.087307 4.134154 2.157278 1.106708 13 H 2.170563 3.388574 4.144844 3.428784 2.165758 14 C 4.815139 4.456028 3.165667 2.460248 3.845025 15 C 4.625880 3.852430 2.460558 3.128971 4.413174 16 H 4.535261 4.688123 3.958255 2.136286 2.799888 17 H 5.833743 5.522353 4.190902 3.211071 4.611935 18 H 5.538431 4.590582 3.179694 4.163294 5.484858 19 H 3.107390 3.454636 2.644111 1.091854 2.188930 20 H 2.784877 2.186460 1.092644 2.762409 3.613567 21 H 2.185913 1.107456 2.166445 4.114399 4.078366 22 H 1.107410 2.164103 3.433722 4.134152 3.396979 23 H 2.179272 2.598490 2.969290 2.692877 2.172041 24 H 3.532497 4.525294 4.468857 2.164182 1.108168 6 7 8 9 10 6 C 0.000000 7 H 3.911450 0.000000 8 H 2.182548 4.515389 0.000000 9 H 3.529972 3.568384 2.535921 0.000000 10 C 3.678651 1.089495 3.896650 3.251722 0.000000 11 C 3.265654 3.368151 4.123247 5.092671 2.826393 12 H 2.190614 5.410789 2.486217 4.827544 4.818650 13 H 1.106710 4.821280 2.816308 4.202158 4.715916 14 C 4.403539 3.090619 4.865626 5.300805 2.445060 15 C 4.556045 2.170442 4.778284 4.561713 1.475718 16 H 3.472305 3.670892 4.808379 5.748881 3.431914 17 H 5.364531 4.058311 5.795782 6.332733 3.456949 18 H 5.598501 2.715429 5.657573 5.138872 2.193166 19 H 3.020349 4.083916 2.657698 4.160079 3.171102 20 H 3.512544 3.103965 2.545029 2.549777 2.117809 21 H 2.824052 2.508626 3.096801 1.765860 2.671166 22 H 2.169535 4.699484 1.762582 2.428606 4.466062 23 H 1.108696 3.138704 3.013524 3.661740 3.163364 24 H 2.177329 5.032143 3.677440 5.503827 4.697435 11 12 13 14 15 11 C 0.000000 12 H 3.369265 0.000000 13 H 4.193041 2.543731 0.000000 14 C 1.474834 4.616542 5.425900 0.000000 15 C 2.443596 5.193414 5.626389 1.343876 0.000000 16 H 1.089342 3.774658 4.216789 2.170585 3.120253 17 H 2.193243 5.302712 6.351773 1.087216 2.138768 18 H 3.455708 6.224951 6.671214 2.139118 1.087220 19 H 2.118845 2.415915 3.999186 2.707973 3.161755 20 H 3.311626 3.949827 4.560441 3.222680 2.705768 21 H 4.441561 4.717481 3.452674 4.795574 4.124175 22 H 5.075089 3.473722 2.270298 5.904278 5.666670 23 H 3.008995 3.095094 1.767703 4.034346 4.089301 24 H 2.738733 1.765185 2.424051 4.205434 4.960985 16 17 18 19 20 16 H 0.000000 17 H 2.685657 0.000000 18 H 4.080634 2.524812 0.000000 19 H 3.103602 3.398452 4.068725 0.000000 20 H 4.268879 4.114587 3.342660 2.134555 0.000000 21 H 4.805730 5.880174 4.829403 4.261835 3.106117 22 H 5.492198 6.930837 6.547448 4.159853 3.752446 23 H 3.016480 5.027498 5.109990 3.400617 3.653913 24 H 2.615507 4.843885 6.039296 3.062834 4.616249 21 22 23 24 21 H 0.000000 22 H 2.532811 0.000000 23 H 2.461940 2.814430 0.000000 24 H 4.808554 4.203989 2.527266 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 -2.213480 -0.526071 -0.249875 2 6 0 -1.322770 -1.761997 0.009075 3 6 0 0.084930 -1.476073 -0.414513 4 6 0 0.198621 1.386133 -0.548836 5 6 0 -1.158365 1.846150 -0.112060 6 6 0 -1.877057 0.694141 0.627106 7 1 0 1.080423 -1.726587 1.459473 8 1 0 -2.157199 -0.250475 -1.320389 9 1 0 -1.723922 -2.628754 -0.554258 10 6 0 1.131112 -1.412847 0.417362 11 6 0 1.286117 1.403202 0.232059 12 1 0 -1.760756 2.179983 -0.978365 13 1 0 -2.811138 1.092390 1.067218 14 6 0 2.470292 0.575422 -0.063991 15 6 0 2.397907 -0.763299 0.028694 16 1 0 1.320640 1.926286 1.186971 17 1 0 3.388430 1.100869 -0.314924 18 1 0 3.252179 -1.414213 -0.140356 19 1 0 0.221499 0.915549 -1.533808 20 1 0 0.191992 -1.217872 -1.470799 21 1 0 -1.377909 -2.048742 1.077343 22 1 0 -3.267583 -0.816408 -0.074010 23 1 0 -1.249835 0.375971 1.484176 24 1 0 -1.090654 2.723437 0.561603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209640 1.2460349 0.8308866 ********************************************************************** 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 -- -1.07469 -1.02745 -1.00537 -0.91996 -0.91269 Alpha occ. eigenvalues -- -0.80306 -0.77759 -0.72837 -0.70195 -0.65498 Alpha occ. eigenvalues -- -0.59449 -0.57988 -0.56675 -0.54109 -0.53869 Alpha occ. eigenvalues -- -0.51900 -0.50951 -0.47042 -0.45762 -0.45035 Alpha occ. eigenvalues -- -0.44599 -0.43253 -0.41703 -0.40420 -0.37325 Alpha occ. eigenvalues -- -0.34720 -0.34178 Alpha virt. eigenvalues -- 0.03548 0.04735 0.06372 0.14886 0.14922 Alpha virt. eigenvalues -- 0.15686 0.16446 0.16676 0.18695 0.19311 Alpha virt. eigenvalues -- 0.20250 0.20389 0.21146 0.21878 0.21930 Alpha virt. eigenvalues -- 0.22239 0.22364 0.22529 0.22744 0.23266 Alpha virt. eigenvalues -- 0.23378 0.23740 0.23951 0.24129 0.24280 Alpha virt. eigenvalues -- 0.24505 0.25037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07469 -1.02745 -1.00537 -0.91996 -0.91269 1 1 C 1S 0.30567 -0.30952 0.12915 0.32755 0.13044 2 1PX 0.05723 -0.02428 0.03834 -0.04721 0.02515 3 1PY 0.01189 -0.01809 -0.11238 0.04117 -0.15769 4 1PZ 0.02992 -0.03227 -0.00444 0.03754 -0.03142 5 2 C 1S 0.29052 -0.20199 0.34955 -0.01133 0.31202 6 1PX 0.02514 0.05479 0.06445 -0.16552 -0.05162 7 1PY 0.06659 -0.05407 0.01364 0.06270 -0.00210 8 1PZ -0.01334 0.00937 -0.01833 0.00885 -0.02828 9 3 C 1S 0.30280 0.04523 0.38062 -0.33365 -0.03231 10 1PX -0.00729 0.14329 -0.01142 -0.07262 -0.20195 11 1PY 0.02453 0.02191 -0.02382 0.01329 -0.02123 12 1PZ 0.05018 0.02276 0.07360 -0.05407 -0.04796 13 4 C 1S 0.30563 0.05897 -0.37006 -0.29089 0.17508 14 1PX -0.00508 0.13871 0.00944 0.01248 0.21177 15 1PY -0.01525 -0.02726 -0.03993 -0.02738 -0.01917 16 1PZ 0.05663 0.01901 -0.07682 -0.02554 0.04031 17 5 C 1S 0.29108 -0.18297 -0.35449 -0.14053 -0.28082 18 1PX 0.02628 0.05297 -0.06480 -0.12486 0.10565 19 1PY -0.06959 0.04759 0.02279 -0.04119 0.01802 20 1PZ 0.01185 -0.01914 -0.00327 0.04573 -0.03960 21 6 C 1S 0.30896 -0.29200 -0.14538 0.23193 -0.26098 22 1PX 0.03224 0.00711 -0.04777 -0.08276 -0.01289 23 1PY -0.01589 0.02710 -0.10891 -0.09579 -0.11612 24 1PZ -0.05348 0.04500 0.02014 -0.01113 0.00242 25 7 H 1S 0.09420 0.08604 0.11466 -0.08508 -0.12756 26 8 H 1S 0.13601 -0.13023 0.04449 0.12750 0.05226 27 9 H 1S 0.10822 -0.08307 0.14671 -0.00059 0.15813 28 10 C 1S 0.26016 0.25501 0.29507 -0.22086 -0.31866 29 1PX -0.04030 0.08591 -0.08825 0.17458 -0.06893 30 1PY 0.03761 0.06911 -0.01856 0.05940 -0.01172 31 1PZ -0.05629 -0.04210 -0.05997 0.05831 0.02845 32 11 C 1S 0.26100 0.25981 -0.28548 -0.07377 0.38073 33 1PX -0.04829 0.07400 0.09398 0.18301 -0.00381 34 1PY -0.04457 -0.08349 -0.01594 -0.06713 0.00106 35 1PZ -0.04720 -0.03412 0.05247 0.04424 -0.05431 36 12 H 1S 0.11493 -0.08406 -0.13895 -0.05066 -0.13623 37 13 H 1S 0.11789 -0.12422 -0.06237 0.12258 -0.13434 38 14 C 1S 0.21424 0.41781 -0.07519 0.35446 0.12837 39 1PX -0.06914 -0.06471 0.04548 0.06564 -0.07819 40 1PY -0.03578 -0.09369 -0.07178 -0.10710 0.17507 41 1PZ 0.01003 0.02102 -0.00187 0.01152 0.00337 42 15 C 1S 0.21474 0.41702 0.09330 0.27610 -0.25092 43 1PX -0.06468 -0.05333 -0.05400 0.10843 0.05618 44 1PY 0.04333 0.10263 -0.06299 0.15774 0.11306 45 1PZ 0.00375 0.00695 0.00938 -0.01256 -0.02371 46 16 H 1S 0.09372 0.08681 -0.11374 -0.02754 0.14855 47 17 H 1S 0.06487 0.14370 -0.03293 0.16220 0.06748 48 18 H 1S 0.06539 0.14346 0.04031 0.12237 -0.12436 49 19 H 1S 0.13047 0.02725 -0.12100 -0.11824 0.06716 50 20 H 1S 0.12805 0.02092 0.13294 -0.12909 0.00013 51 21 H 1S 0.12192 -0.08157 0.14798 -0.00488 0.12322 52 22 H 1S 0.11692 -0.13141 0.05555 0.17037 0.06518 53 23 H 1S 0.14071 -0.11590 -0.05214 0.08441 -0.09752 54 24 H 1S 0.11334 -0.06788 -0.15670 -0.06924 -0.12606 6 7 8 9 10 O O O O O Eigenvalues -- -0.80306 -0.77759 -0.72837 -0.70195 -0.65498 1 1 C 1S -0.16690 0.31435 0.14000 -0.20363 -0.01492 2 1PX 0.08053 -0.09010 -0.02635 0.12100 -0.00465 3 1PY -0.16285 -0.06099 0.12130 0.04676 0.02951 4 1PZ -0.06660 -0.10748 -0.13565 0.16621 0.08724 5 2 C 1S 0.30596 -0.07131 -0.26126 0.08125 0.01740 6 1PX 0.00859 -0.18926 0.11767 0.07893 -0.02146 7 1PY -0.10370 0.07829 0.14535 -0.03951 -0.02084 8 1PZ -0.03020 -0.03040 -0.17462 0.03622 0.18849 9 3 C 1S -0.01751 -0.21541 0.32172 0.03753 -0.15051 10 1PX -0.20046 0.07032 0.06210 -0.10766 0.05398 11 1PY -0.05067 0.04339 0.08847 0.01108 -0.02145 12 1PZ -0.05892 -0.02193 -0.21316 -0.09719 0.28031 13 4 C 1S 0.02927 0.28942 0.05455 0.25042 0.16877 14 1PX -0.22319 -0.01990 -0.06215 0.07788 -0.08285 15 1PY 0.06288 -0.00673 -0.07553 -0.11471 -0.08584 16 1PZ -0.06633 -0.07063 -0.16826 -0.08643 -0.25771 17 5 C 1S 0.33939 -0.05889 -0.01114 -0.24509 -0.02223 18 1PX 0.03634 0.15786 -0.01924 0.10136 0.02951 19 1PY 0.11073 -0.00098 -0.04385 -0.20015 -0.08184 20 1PZ -0.08490 -0.15204 -0.11501 0.06025 -0.14922 21 6 C 1S -0.25629 -0.25712 -0.05421 0.25118 0.01205 22 1PX 0.10117 -0.02202 -0.03503 0.03532 -0.00296 23 1PY 0.13800 -0.13096 -0.03996 -0.06192 -0.06601 24 1PZ -0.05916 -0.13203 -0.13123 0.18868 -0.01918 25 7 H 1S -0.10516 0.06033 -0.21010 -0.14023 0.23022 26 8 H 1S -0.05301 0.19330 0.16940 -0.17930 -0.05311 27 9 H 1S 0.19029 -0.01796 -0.15930 0.02746 -0.03867 28 10 C 1S -0.22429 0.11034 -0.16772 -0.18530 0.17431 29 1PX 0.05776 0.20733 -0.16916 0.05620 -0.15136 30 1PY 0.01041 0.03878 0.02682 0.03949 -0.06613 31 1PZ 0.00006 0.04066 -0.22957 -0.08117 0.21891 32 11 C 1S -0.25487 -0.10019 -0.15015 -0.12980 -0.20205 33 1PX 0.02060 -0.21558 0.07497 -0.21055 0.10754 34 1PY -0.00852 0.02360 -0.07423 -0.04152 -0.13497 35 1PZ -0.00967 -0.09831 -0.10024 -0.17589 -0.21565 36 12 H 1S 0.19688 -0.00476 0.05053 -0.21442 0.03792 37 13 H 1S -0.15060 -0.16335 -0.04667 0.12906 -0.01293 38 14 C 1S 0.14292 -0.25511 0.15774 -0.10209 0.21235 39 1PX 0.15046 -0.02433 0.07236 0.03257 0.09071 40 1PY -0.15819 -0.16494 0.01428 -0.19526 0.11208 41 1PZ -0.03067 -0.01562 -0.07292 -0.07086 -0.06524 42 15 C 1S 0.18812 0.22226 -0.10645 0.16600 -0.20880 43 1PX 0.16036 -0.03373 0.04164 0.11560 -0.06621 44 1PY 0.10339 -0.17638 0.15609 -0.01411 0.16377 45 1PZ -0.04402 0.02657 -0.10376 -0.07313 0.03590 46 16 H 1S -0.12275 -0.09449 -0.14189 -0.16949 -0.25244 47 17 H 1S 0.09737 -0.17346 0.12297 -0.08138 0.19535 48 18 H 1S 0.12562 0.14565 -0.07847 0.14444 -0.20018 49 19 H 1S 0.03022 0.17039 0.15292 0.19548 0.23217 50 20 H 1S 0.00812 -0.06758 0.29629 0.07712 -0.22837 51 21 H 1S 0.13109 -0.05675 -0.25032 0.06327 0.13135 52 22 H 1S -0.10200 0.19122 0.04631 -0.15524 -0.00035 53 23 H 1S -0.13160 -0.16187 -0.09885 0.22392 0.01029 54 24 H 1S 0.17199 -0.07659 -0.07022 -0.18494 -0.11128 11 12 13 14 15 O O O O O Eigenvalues -- -0.59449 -0.57988 -0.56675 -0.54109 -0.53869 1 1 C 1S 0.08185 0.01745 0.07802 0.00718 -0.00745 2 1PX 0.06582 0.36825 -0.09534 -0.03864 0.05692 3 1PY 0.06944 0.06327 -0.16872 -0.13046 -0.21821 4 1PZ 0.01948 -0.08307 0.17641 -0.28499 0.11716 5 2 C 1S -0.07701 0.02236 -0.03409 -0.02920 0.00483 6 1PX 0.13991 0.09643 -0.13563 -0.04434 -0.31744 7 1PY 0.16634 0.23891 0.13023 -0.05009 0.02109 8 1PZ 0.05673 -0.05852 0.21576 -0.35289 -0.04465 9 3 C 1S 0.07464 -0.04889 0.02009 -0.02305 -0.05467 10 1PX -0.03131 -0.19887 0.20935 -0.07663 0.19305 11 1PY -0.04983 0.10787 0.11170 -0.02860 0.08760 12 1PZ 0.15514 0.01374 0.12202 -0.07402 -0.25996 13 4 C 1S 0.05984 -0.06244 -0.00288 0.03539 0.01105 14 1PX -0.10870 -0.18792 -0.05170 0.10348 -0.22452 15 1PY 0.14356 -0.08741 0.08356 0.00293 0.01709 16 1PZ 0.16353 0.06093 0.20399 0.15623 -0.12269 17 5 C 1S -0.03154 0.02402 0.04752 -0.01380 0.02222 18 1PX 0.23648 0.06516 0.21598 0.10252 0.18945 19 1PY -0.06524 -0.23985 0.15594 0.01655 -0.04952 20 1PZ 0.02598 -0.01090 0.14424 0.36728 0.01768 21 6 C 1S -0.02120 0.01369 -0.08751 0.00663 0.01069 22 1PX 0.12362 0.33386 0.09537 0.10813 0.22624 23 1PY -0.16272 -0.09821 -0.11829 0.19838 -0.08589 24 1PZ -0.02417 -0.14152 0.13236 0.16707 0.18468 25 7 H 1S 0.09993 0.06547 -0.18466 0.20727 -0.05249 26 8 H 1S 0.03385 0.08753 -0.11976 0.16175 -0.11350 27 9 H 1S -0.17915 -0.12033 -0.12813 0.15225 0.09080 28 10 C 1S 0.00755 -0.01058 -0.03185 0.08816 0.08102 29 1PX -0.18372 0.07521 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1PX -0.24504 -0.18001 0.05833 0.13877 -0.12189 7 1PY -0.19613 -0.07387 0.07577 0.26666 0.09627 8 1PZ 0.15494 0.12069 -0.00659 0.37070 0.07909 9 3 C 1S 0.21449 0.13908 -0.08133 -0.02135 0.07640 10 1PX -0.25397 -0.17236 0.09776 0.22623 -0.05513 11 1PY -0.05556 -0.03751 -0.01975 -0.06307 -0.05843 12 1PZ 0.15290 0.11054 0.08307 0.26706 0.07024 13 4 C 1S 0.19141 -0.18594 0.03355 -0.04231 0.05110 14 1PX -0.23726 0.25792 0.15014 -0.02622 -0.05486 15 1PY 0.08085 -0.05787 0.09615 0.00111 0.05113 16 1PZ 0.12261 -0.05579 0.32670 -0.01550 -0.00194 17 5 C 1S -0.13284 0.07220 -0.03270 0.00077 -0.05168 18 1PX -0.22219 0.26782 0.16035 -0.04042 -0.11862 19 1PY 0.24348 -0.14422 0.15767 -0.03686 -0.08646 20 1PZ 0.01881 0.00956 0.37305 -0.13393 0.04040 21 6 C 1S 0.07707 -0.00929 0.07979 0.01824 -0.13627 22 1PX 0.00873 0.06980 0.02107 -0.05427 0.28811 23 1PY 0.09618 -0.04456 -0.08854 -0.01458 -0.22389 24 1PZ -0.07903 0.04072 -0.07854 -0.07895 0.06280 25 7 H 1S -0.03408 0.00593 -0.08322 -0.16884 -0.05305 26 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0.06217 0.09490 0.42434 49 19 H 1S 0.01231 -0.23245 0.17162 0.11715 0.08561 50 20 H 1S -0.27195 -0.21020 0.11217 -0.11960 0.03458 51 21 H 1S -0.06427 -0.16132 -0.01355 -0.08473 -0.23093 52 22 H 1S -0.03612 -0.12908 -0.13967 0.02944 0.18794 53 23 H 1S -0.01539 -0.16746 -0.28696 0.06165 0.13018 54 24 H 1S -0.04739 -0.12847 0.06753 0.31971 -0.15132 46 47 48 49 50 V V V V V Eigenvalues -- 0.22744 0.23266 0.23378 0.23740 0.23951 1 1 C 1S -0.01677 0.13843 0.18187 -0.36963 0.18975 2 1PX -0.05283 -0.06861 -0.09993 0.16667 -0.05673 3 1PY -0.00736 -0.02026 -0.04756 -0.11159 -0.05250 4 1PZ 0.03460 0.01255 -0.02044 0.17977 0.02219 5 2 C 1S 0.08571 -0.17778 -0.27629 -0.29575 -0.24615 6 1PX 0.04231 -0.01361 0.06737 -0.00509 0.10194 7 1PY -0.01787 0.03336 0.11936 0.18523 0.08182 8 1PZ -0.05075 -0.10052 -0.06000 -0.12295 0.00142 9 3 C 1S -0.18901 0.26894 0.05194 0.08456 -0.21484 10 1PX -0.01110 0.11944 -0.03676 -0.04967 -0.24042 11 1PY 0.01694 0.03578 -0.00309 -0.02023 -0.04464 12 1PZ 0.04331 0.07612 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0.21138 0.25057 0.32041 0.16517 52 22 H 1S -0.03689 -0.15321 -0.20924 0.29321 -0.17947 53 23 H 1S -0.08093 0.01034 0.05620 -0.10953 0.26534 54 24 H 1S 0.02171 0.13974 -0.30995 0.04401 0.16405 51 52 53 54 V V V V Eigenvalues -- 0.24129 0.24280 0.24505 0.25037 1 1 C 1S -0.23841 0.02185 0.11116 0.05962 2 1PX 0.09628 -0.00406 -0.03836 -0.02266 3 1PY 0.02503 0.03497 -0.04716 0.01337 4 1PZ 0.20774 0.04682 -0.08576 -0.04245 5 2 C 1S -0.01033 0.05674 -0.19985 0.07628 6 1PX -0.05935 -0.03491 0.03630 0.00200 7 1PY 0.01098 -0.05389 0.08219 -0.03905 8 1PZ -0.10751 -0.05520 -0.06524 0.08573 9 3 C 1S -0.03285 0.07294 -0.16290 0.16570 10 1PX -0.00133 0.12004 -0.10607 0.04724 11 1PY -0.03868 0.00295 -0.08199 0.07211 12 1PZ 0.13011 0.15843 0.23894 -0.26119 13 4 C 1S 0.04869 -0.23144 -0.04704 -0.19814 14 1PX 0.13197 -0.24482 0.02238 -0.02751 15 1PY 0.04619 0.10656 0.07922 0.15103 16 1PZ 0.16409 -0.00358 0.20849 0.29043 17 5 C 1S 0.14995 -0.27542 -0.06789 -0.07204 18 1PX -0.07808 0.07740 -0.02307 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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 0.850606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864376 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862949 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.188877 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.193389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863784 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 0.877644 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148363 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150625 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850567 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855026 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854612 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 0.860684 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860768 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860554 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875923 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856174 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862483 Mulliken charges: 1 1 C -0.244460 2 C -0.275009 3 C -0.115297 4 C -0.109842 5 C -0.276655 6 C -0.241333 7 H 0.149394 8 H 0.135624 9 H 0.137051 10 C -0.188877 11 C -0.193389 12 H 0.136216 13 H 0.122356 14 C -0.148363 15 C -0.150625 16 H 0.149433 17 H 0.144974 18 H 0.145388 19 H 0.139316 20 H 0.139232 21 H 0.139446 22 H 0.124077 23 H 0.143826 24 H 0.137517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015241 2 C 0.001489 3 C 0.023935 4 C 0.029474 5 C -0.002922 6 C 0.024849 10 C -0.039483 11 C -0.043956 14 C -0.003390 15 C -0.005237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9863 Y= -0.0089 Z= 0.1158 Tot= 0.9932 N-N= 3.011133787513D+02 E-N=-5.341630856865D+02 KE=-3.477278211006D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074685 -1.123603 2 O -1.027451 -1.062184 3 O -1.005366 -1.048095 4 O -0.919965 -0.946367 5 O -0.912694 -0.945838 6 O -0.803058 -0.833981 7 O -0.777586 -0.811089 8 O -0.728375 -0.770706 9 O -0.701954 -0.745356 10 O -0.654978 -0.694455 11 O -0.594485 -0.602147 12 O -0.579877 -0.593385 13 O -0.566751 -0.574156 14 O -0.541087 -0.565882 15 O -0.538686 -0.535230 16 O -0.519003 -0.530783 17 O -0.509511 -0.521342 18 O -0.470422 -0.489651 19 O -0.457617 -0.480572 20 O -0.450350 -0.470045 21 O -0.445989 -0.487081 22 O -0.432529 -0.472705 23 O -0.417029 -0.463223 24 O -0.404202 -0.439116 25 O -0.373247 -0.404872 26 O -0.347199 -0.389566 27 O -0.341781 -0.384961 28 V 0.035483 -0.282932 29 V 0.047353 -0.284186 30 V 0.063722 -0.268653 31 V 0.148863 -0.209172 32 V 0.149219 -0.199090 33 V 0.156859 -0.211281 34 V 0.164461 -0.219518 35 V 0.166763 -0.214856 36 V 0.186949 -0.203071 37 V 0.193110 -0.191979 38 V 0.202500 -0.242105 39 V 0.203894 -0.243944 40 V 0.211456 -0.247506 41 V 0.218781 -0.250237 42 V 0.219302 -0.245031 43 V 0.222385 -0.252252 44 V 0.223643 -0.213533 45 V 0.225288 -0.232253 46 V 0.227439 -0.213419 47 V 0.232663 -0.225398 48 V 0.233783 -0.260114 49 V 0.237397 -0.256435 50 V 0.239508 -0.239219 51 V 0.241288 -0.246656 52 V 0.242796 -0.222772 53 V 0.245055 -0.241051 54 V 0.250372 -0.232838 Total kinetic energy from orbitals=-3.477278211006D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C10H14|JHT114|12-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.2028898582,0.5711754689,-0.34533 14769|C,1.3025307986,1.7856240944,-0.0253270348|C,-0.1190737652,1.4764 571825,-0.3806510991|C,-0.1834388337,-1.3856266295,-0.5465616531|C,1.2 027960682,-1.8233787614,-0.185279132|C,1.9355670506,-0.6661111668,0.53 15116696|H,-1.0224178136,1.6841014481,1.5445614429|H,2.0974938431,0.30 74763882,-1.4151328583|H,1.6573961596,2.6670656897,-0.5968733643|C,-1. 1200355278,1.3820375502,0.5023395389|C,-1.2291557445,-1.4341198477,0.2 882200405|H,1.7666419612,-2.1344593118,-1.0853400329|H,2.898489813,-1. 0506999394,0.9183950419|C,-2.4428577206,-0.6269175637,0.0635246441|C,- 2.3920494834,0.7117727543,0.1699689865|H,-1.2046960901,-1.9693150256,1 .2367108205|H,-3.3621397715,-1.1677362477,-0.1473643773|H,-3.266403656 8,1.3472881971,0.0530385497|H,-0.2657199038,-0.903712592,-1.5228469472 |H,-0.2747892631,1.2289494626,-1.4334392267|H,1.4064536465,2.060473396 5,1.0424354615|H,3.2587064755,0.8806058054,-0.2193897586|H,1.346762692 1,-0.3710796073,1.4234042478|H,1.1867062076,-2.7099437452,0.4793865172 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0495639|RMSD=7.311e-009|RMSF =1.312e-005|Dipole=0.3897348,0.0107726,0.0258328|PG=C01 [X(C10H14)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 11:12:29 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_rxt4_fw.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2028898582,0.5711754689,-0.3453314769 C,0,1.3025307986,1.7856240944,-0.0253270348 C,0,-0.1190737652,1.4764571825,-0.3806510991 C,0,-0.1834388337,-1.3856266295,-0.5465616531 C,0,1.2027960682,-1.8233787614,-0.185279132 C,0,1.9355670506,-0.6661111668,0.5315116696 H,0,-1.0224178136,1.6841014481,1.5445614429 H,0,2.0974938431,0.3074763882,-1.4151328583 H,0,1.6573961596,2.6670656897,-0.5968733643 C,0,-1.1200355278,1.3820375502,0.5023395389 C,0,-1.2291557445,-1.4341198477,0.2882200405 H,0,1.7666419612,-2.1344593118,-1.0853400329 H,0,2.898489813,-1.0506999394,0.9183950419 C,0,-2.4428577206,-0.6269175637,0.0635246441 C,0,-2.3920494834,0.7117727543,0.1699689865 H,0,-1.2046960901,-1.9693150256,1.2367108205 H,0,-3.3621397715,-1.1677362477,-0.1473643773 H,0,-3.2664036568,1.3472881971,0.0530385497 H,0,-0.2657199038,-0.903712592,-1.5228469472 H,0,-0.2747892631,1.2289494626,-1.4334392267 H,0,1.4064536465,2.0604733965,1.0424354615 H,0,3.2587064755,0.8806058054,-0.2193897586 H,0,1.3467626921,-0.3710796073,1.4234042478 H,0,1.1867062076,-2.7099437452,0.4793865172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5453 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5399 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1069 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1074 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4976 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1088 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1075 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3381 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4979 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.3389 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.546 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1067 calculate D2E/DX2 analytically ! ! R15 R(5,24) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1067 calculate D2E/DX2 analytically ! ! R17 R(6,23) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.4757 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.4748 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.0893 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3439 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0872 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.3561 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.3845 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.2012 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 110.0236 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 108.9818 calculate D2E/DX2 analytically ! ! A6 A(8,1,22) 105.5021 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9807 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.3613 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.8788 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 110.2185 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 111.6583 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 105.6437 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 124.6171 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 114.2459 calculate D2E/DX2 analytically ! ! A15 A(10,3,20) 120.8788 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 124.1813 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 114.4805 calculate D2E/DX2 analytically ! ! A18 A(11,4,19) 120.9712 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3727 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.9456 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 111.409 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 110.2431 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 109.1273 calculate D2E/DX2 analytically ! ! A24 A(12,5,24) 105.683 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.8187 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 109.1011 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.6611 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 108.322 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 108.6908 calculate D2E/DX2 analytically ! ! A30 A(13,6,23) 105.8627 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 123.0017 calculate D2E/DX2 analytically ! ! A32 A(3,10,15) 121.8849 calculate D2E/DX2 analytically ! ! A33 A(7,10,15) 114.7469 calculate D2E/DX2 analytically ! ! A34 A(4,11,14) 121.8647 calculate D2E/DX2 analytically ! ! A35 A(4,11,16) 122.8957 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 114.8364 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 120.134 calculate D2E/DX2 analytically ! ! A38 A(11,14,17) 116.9444 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 122.8776 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 120.1901 calculate D2E/DX2 analytically ! ! A41 A(10,15,18) 116.8676 calculate D2E/DX2 analytically ! ! A42 A(14,15,18) 122.9122 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -66.8578 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 171.9746 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 56.4446 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 57.0411 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -64.1266 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,21) -179.6566 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 171.4943 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,9) 50.3266 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) -65.2034 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 106.5147 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -131.7042 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -16.1798 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -17.0413 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) 104.7398 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,23) -139.7358 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) -132.2669 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,13) -10.4858 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 105.0386 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,10) 114.6782 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,20) -59.5057 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,10) -124.6694 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,20) 61.1467 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,10) -7.5761 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) 178.2401 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,7) 10.4783 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,15) -162.204 calculate D2E/DX2 analytically ! ! D27 D(20,3,10,7) -175.702 calculate D2E/DX2 analytically ! ! D28 D(20,3,10,15) 11.6157 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -84.2543 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,12) 153.9217 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,24) 36.472 calculate D2E/DX2 analytically ! ! D32 D(19,4,5,6) 88.8281 calculate D2E/DX2 analytically ! ! D33 D(19,4,5,12) -32.9959 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,24) -150.4455 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,14) 160.3506 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,16) -11.9822 calculate D2E/DX2 analytically ! ! D37 D(19,4,11,14) -12.3046 calculate D2E/DX2 analytically ! ! D38 D(19,4,11,16) 175.3626 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -65.8195 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,13) 171.9769 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) 57.3955 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,1) 56.4264 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,13) -65.7772 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,23) 179.6414 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) 172.0746 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,13) 49.871 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) -64.7105 calculate D2E/DX2 analytically ! ! D48 D(3,10,15,14) 72.613 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,18) -109.3245 calculate D2E/DX2 analytically ! ! D50 D(7,10,15,14) -100.6322 calculate D2E/DX2 analytically ! ! D51 D(7,10,15,18) 77.4304 calculate D2E/DX2 analytically ! ! D52 D(4,11,14,15) -67.4864 calculate D2E/DX2 analytically ! ! D53 D(4,11,14,17) 114.8561 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,15) 105.4227 calculate D2E/DX2 analytically ! ! D55 D(16,11,14,17) -72.2347 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,10) 0.4506 calculate D2E/DX2 analytically ! ! D57 D(11,14,15,18) -177.4906 calculate D2E/DX2 analytically ! ! D58 D(17,14,15,10) 177.964 calculate D2E/DX2 analytically ! ! D59 D(17,14,15,18) 0.0228 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 2.202890 0.571175 -0.345331 2 6 0 1.302531 1.785624 -0.025327 3 6 0 -0.119074 1.476457 -0.380651 4 6 0 -0.183439 -1.385627 -0.546562 5 6 0 1.202796 -1.823379 -0.185279 6 6 0 1.935567 -0.666111 0.531512 7 1 0 -1.022418 1.684101 1.544561 8 1 0 2.097494 0.307476 -1.415133 9 1 0 1.657396 2.667066 -0.596873 10 6 0 -1.120036 1.382038 0.502340 11 6 0 -1.229156 -1.434120 0.288220 12 1 0 1.766642 -2.134459 -1.085340 13 1 0 2.898490 -1.050700 0.918395 14 6 0 -2.442858 -0.626918 0.063525 15 6 0 -2.392049 0.711773 0.169969 16 1 0 -1.204696 -1.969315 1.236711 17 1 0 -3.362140 -1.167736 -0.147364 18 1 0 -3.266404 1.347288 0.053039 19 1 0 -0.265720 -0.903713 -1.522847 20 1 0 -0.274789 1.228949 -1.433439 21 1 0 1.406454 2.060473 1.042435 22 1 0 3.258706 0.880606 -0.219390 23 1 0 1.346763 -0.371080 1.423404 24 1 0 1.186706 -2.709944 0.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545294 0.000000 3 C 2.492448 1.497598 0.000000 4 C 3.092593 3.540709 2.867611 0.000000 5 C 2.599941 3.613922 3.560116 1.497932 0.000000 6 C 1.539868 2.592645 3.105509 2.483975 1.545966 7 H 3.900373 2.807177 2.136724 3.807875 4.499594 8 H 1.106852 2.179093 2.711059 2.970466 2.617932 9 H 2.180273 1.108844 2.149453 4.451463 4.532126 10 C 3.523901 2.512000 1.338100 3.104412 4.017843 11 C 4.025113 4.107858 3.186084 1.338931 2.508010 12 H 2.838729 4.087307 4.134154 2.157278 1.106708 13 H 2.170563 3.388574 4.144844 3.428784 2.165758 14 C 4.815139 4.456028 3.165667 2.460248 3.845025 15 C 4.625880 3.852430 2.460558 3.128971 4.413174 16 H 4.535261 4.688123 3.958255 2.136286 2.799888 17 H 5.833743 5.522353 4.190902 3.211071 4.611935 18 H 5.538431 4.590582 3.179694 4.163294 5.484858 19 H 3.107390 3.454636 2.644111 1.091854 2.188930 20 H 2.784877 2.186460 1.092644 2.762409 3.613567 21 H 2.185913 1.107456 2.166445 4.114399 4.078366 22 H 1.107410 2.164103 3.433722 4.134152 3.396979 23 H 2.179272 2.598490 2.969290 2.692877 2.172041 24 H 3.532497 4.525294 4.468857 2.164182 1.108168 6 7 8 9 10 6 C 0.000000 7 H 3.911450 0.000000 8 H 2.182548 4.515389 0.000000 9 H 3.529972 3.568384 2.535921 0.000000 10 C 3.678651 1.089495 3.896650 3.251722 0.000000 11 C 3.265654 3.368151 4.123247 5.092671 2.826393 12 H 2.190614 5.410789 2.486217 4.827544 4.818650 13 H 1.106710 4.821280 2.816308 4.202158 4.715916 14 C 4.403539 3.090619 4.865626 5.300805 2.445060 15 C 4.556045 2.170442 4.778284 4.561713 1.475718 16 H 3.472305 3.670892 4.808379 5.748881 3.431914 17 H 5.364531 4.058311 5.795782 6.332733 3.456949 18 H 5.598501 2.715429 5.657573 5.138872 2.193166 19 H 3.020349 4.083916 2.657698 4.160079 3.171102 20 H 3.512544 3.103965 2.545029 2.549777 2.117809 21 H 2.824052 2.508626 3.096801 1.765860 2.671166 22 H 2.169535 4.699484 1.762582 2.428606 4.466062 23 H 1.108696 3.138704 3.013524 3.661740 3.163364 24 H 2.177329 5.032143 3.677440 5.503827 4.697435 11 12 13 14 15 11 C 0.000000 12 H 3.369265 0.000000 13 H 4.193041 2.543731 0.000000 14 C 1.474834 4.616542 5.425900 0.000000 15 C 2.443596 5.193414 5.626389 1.343876 0.000000 16 H 1.089342 3.774658 4.216789 2.170585 3.120253 17 H 2.193243 5.302712 6.351773 1.087216 2.138768 18 H 3.455708 6.224951 6.671214 2.139118 1.087220 19 H 2.118845 2.415915 3.999186 2.707973 3.161755 20 H 3.311626 3.949827 4.560441 3.222680 2.705768 21 H 4.441561 4.717481 3.452674 4.795574 4.124175 22 H 5.075089 3.473722 2.270298 5.904278 5.666670 23 H 3.008995 3.095094 1.767703 4.034346 4.089301 24 H 2.738733 1.765185 2.424051 4.205434 4.960985 16 17 18 19 20 16 H 0.000000 17 H 2.685657 0.000000 18 H 4.080634 2.524812 0.000000 19 H 3.103602 3.398452 4.068725 0.000000 20 H 4.268879 4.114587 3.342660 2.134555 0.000000 21 H 4.805730 5.880174 4.829403 4.261835 3.106117 22 H 5.492198 6.930837 6.547448 4.159853 3.752446 23 H 3.016480 5.027498 5.109990 3.400617 3.653913 24 H 2.615507 4.843885 6.039296 3.062834 4.616249 21 22 23 24 21 H 0.000000 22 H 2.532811 0.000000 23 H 2.461940 2.814430 0.000000 24 H 4.808554 4.203989 2.527266 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 -2.213480 -0.526071 -0.249875 2 6 0 -1.322770 -1.761997 0.009075 3 6 0 0.084930 -1.476073 -0.414513 4 6 0 0.198621 1.386133 -0.548836 5 6 0 -1.158365 1.846150 -0.112060 6 6 0 -1.877057 0.694141 0.627106 7 1 0 1.080423 -1.726587 1.459473 8 1 0 -2.157199 -0.250475 -1.320389 9 1 0 -1.723922 -2.628754 -0.554258 10 6 0 1.131112 -1.412847 0.417362 11 6 0 1.286117 1.403202 0.232059 12 1 0 -1.760756 2.179983 -0.978365 13 1 0 -2.811138 1.092390 1.067218 14 6 0 2.470292 0.575422 -0.063991 15 6 0 2.397907 -0.763299 0.028694 16 1 0 1.320640 1.926286 1.186971 17 1 0 3.388430 1.100869 -0.314924 18 1 0 3.252179 -1.414213 -0.140356 19 1 0 0.221499 0.915549 -1.533808 20 1 0 0.191992 -1.217872 -1.470799 21 1 0 -1.377909 -2.048742 1.077343 22 1 0 -3.267583 -0.816408 -0.074010 23 1 0 -1.249835 0.375971 1.484176 24 1 0 -1.090654 2.723437 0.561603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209640 1.2460349 0.8308866 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.182871469637 -0.994129704170 -0.472196006356 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 -2.499673183075 -3.329692520891 0.017150190716 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 0.160493760637 -2.789373341424 -0.783316779394 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 0.375338402376 2.619412660622 -1.037149438352 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 -2.188992987763 3.488718679606 -0.211762250568 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 -3.547123304793 1.311735731761 1.185059260071 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 2.041702816263 -3.262777385045 2.758004852169 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 -4.076515004443 -0.473329607956 -2.495174108021 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 -3.257740200332 -4.967625047832 -1.047395156896 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 2.137492206017 -2.669894388178 0.788699871036 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 2.430408723385 2.651667368615 0.438527312132 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 -3.327346055040 4.119571242024 -1.848841363478 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 -5.312280231451 2.064318063465 2.016749063158 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 4.668175239350 1.087389727441 -0.120926292936 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 4.531387348007 -1.442425980701 0.054224201109 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 2.495648572197 3.640153762613 2.243050218928 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 6.403204412790 2.080340197233 -0.595119651671 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 6.145727427939 -2.672475582000 -0.265233988300 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 0.418571594098 1.730135952710 -2.898477567686 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 0.362811416734 -2.301444354425 -2.779408182459 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 -2.603871265564 -3.871561571611 2.035883648705 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 -6.174837505028 -1.542786723801 -0.139859110511 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 -2.361846352713 0.710482524663 2.804685603871 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 -2.061038032479 5.146549133880 1.061275337442 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 301.1133787513 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_rxt4_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) = 0.495639171857E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 1.0014 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=2.10D-01 Max=2.59D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=3.15D-02 Max=3.24D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=6.61D-03 Max=5.43D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=1.25D-03 Max=1.06D-02 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=1.61D-04 Max=8.15D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=1.93D-05 Max=1.14D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 75 RMS=3.65D-06 Max=3.42D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=7.21D-07 Max=6.10D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 3 RMS=1.11D-07 Max=4.90D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=8.34D-08 NDo= 75 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=9.28D-09 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 74.77 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 -- -1.07469 -1.02745 -1.00537 -0.91996 -0.91269 Alpha occ. eigenvalues -- -0.80306 -0.77759 -0.72837 -0.70195 -0.65498 Alpha occ. eigenvalues -- -0.59449 -0.57988 -0.56675 -0.54109 -0.53869 Alpha occ. eigenvalues -- -0.51900 -0.50951 -0.47042 -0.45762 -0.45035 Alpha occ. eigenvalues -- -0.44599 -0.43253 -0.41703 -0.40420 -0.37325 Alpha occ. eigenvalues -- -0.34720 -0.34178 Alpha virt. eigenvalues -- 0.03548 0.04735 0.06372 0.14886 0.14922 Alpha virt. eigenvalues -- 0.15686 0.16446 0.16676 0.18695 0.19311 Alpha virt. eigenvalues -- 0.20250 0.20389 0.21146 0.21878 0.21930 Alpha virt. eigenvalues -- 0.22239 0.22364 0.22529 0.22744 0.23266 Alpha virt. eigenvalues -- 0.23378 0.23740 0.23951 0.24129 0.24280 Alpha virt. eigenvalues -- 0.24505 0.25037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07469 -1.02745 -1.00537 -0.91996 -0.91269 1 1 C 1S 0.30567 -0.30952 0.12915 0.32755 0.13044 2 1PX 0.05723 -0.02428 0.03834 -0.04721 0.02515 3 1PY 0.01189 -0.01809 -0.11238 0.04117 -0.15769 4 1PZ 0.02992 -0.03227 -0.00444 0.03754 -0.03142 5 2 C 1S 0.29052 -0.20199 0.34955 -0.01133 0.31202 6 1PX 0.02514 0.05479 0.06445 -0.16552 -0.05162 7 1PY 0.06659 -0.05407 0.01364 0.06270 -0.00210 8 1PZ -0.01334 0.00937 -0.01833 0.00885 -0.02828 9 3 C 1S 0.30280 0.04523 0.38062 -0.33365 -0.03231 10 1PX -0.00729 0.14329 -0.01142 -0.07262 -0.20195 11 1PY 0.02453 0.02191 -0.02382 0.01329 -0.02123 12 1PZ 0.05018 0.02276 0.07360 -0.05407 -0.04796 13 4 C 1S 0.30563 0.05897 -0.37006 -0.29089 0.17508 14 1PX -0.00508 0.13871 0.00944 0.01248 0.21177 15 1PY -0.01525 -0.02726 -0.03993 -0.02738 -0.01917 16 1PZ 0.05663 0.01901 -0.07682 -0.02554 0.04031 17 5 C 1S 0.29108 -0.18297 -0.35449 -0.14053 -0.28082 18 1PX 0.02628 0.05297 -0.06480 -0.12486 0.10565 19 1PY -0.06959 0.04759 0.02279 -0.04119 0.01802 20 1PZ 0.01185 -0.01914 -0.00327 0.04573 -0.03960 21 6 C 1S 0.30896 -0.29200 -0.14538 0.23193 -0.26098 22 1PX 0.03224 0.00711 -0.04777 -0.08276 -0.01289 23 1PY -0.01589 0.02710 -0.10891 -0.09579 -0.11612 24 1PZ -0.05348 0.04500 0.02014 -0.01113 0.00242 25 7 H 1S 0.09420 0.08604 0.11466 -0.08508 -0.12756 26 8 H 1S 0.13601 -0.13023 0.04449 0.12750 0.05226 27 9 H 1S 0.10822 -0.08307 0.14671 -0.00059 0.15813 28 10 C 1S 0.26016 0.25501 0.29507 -0.22086 -0.31866 29 1PX -0.04030 0.08591 -0.08825 0.17458 -0.06893 30 1PY 0.03761 0.06911 -0.01856 0.05940 -0.01172 31 1PZ -0.05629 -0.04210 -0.05997 0.05831 0.02845 32 11 C 1S 0.26100 0.25981 -0.28548 -0.07377 0.38073 33 1PX -0.04829 0.07400 0.09398 0.18301 -0.00381 34 1PY -0.04457 -0.08349 -0.01594 -0.06713 0.00106 35 1PZ -0.04720 -0.03412 0.05247 0.04424 -0.05431 36 12 H 1S 0.11493 -0.08406 -0.13895 -0.05066 -0.13623 37 13 H 1S 0.11789 -0.12422 -0.06237 0.12258 -0.13434 38 14 C 1S 0.21424 0.41781 -0.07519 0.35446 0.12837 39 1PX -0.06914 -0.06471 0.04548 0.06564 -0.07819 40 1PY -0.03578 -0.09369 -0.07178 -0.10710 0.17507 41 1PZ 0.01003 0.02102 -0.00187 0.01152 0.00337 42 15 C 1S 0.21474 0.41702 0.09330 0.27610 -0.25092 43 1PX -0.06468 -0.05333 -0.05400 0.10843 0.05618 44 1PY 0.04333 0.10263 -0.06299 0.15774 0.11306 45 1PZ 0.00375 0.00695 0.00938 -0.01256 -0.02371 46 16 H 1S 0.09372 0.08681 -0.11374 -0.02754 0.14855 47 17 H 1S 0.06487 0.14370 -0.03293 0.16220 0.06748 48 18 H 1S 0.06539 0.14346 0.04031 0.12237 -0.12436 49 19 H 1S 0.13047 0.02725 -0.12100 -0.11824 0.06716 50 20 H 1S 0.12805 0.02092 0.13294 -0.12909 0.00013 51 21 H 1S 0.12192 -0.08157 0.14798 -0.00488 0.12322 52 22 H 1S 0.11692 -0.13141 0.05555 0.17037 0.06518 53 23 H 1S 0.14071 -0.11590 -0.05214 0.08441 -0.09752 54 24 H 1S 0.11334 -0.06788 -0.15670 -0.06924 -0.12606 6 7 8 9 10 O O O O O Eigenvalues -- -0.80306 -0.77759 -0.72837 -0.70195 -0.65498 1 1 C 1S -0.16690 0.31435 0.14000 -0.20363 -0.01492 2 1PX 0.08053 -0.09010 -0.02635 0.12100 -0.00465 3 1PY -0.16285 -0.06099 0.12130 0.04676 0.02951 4 1PZ -0.06660 -0.10748 -0.13565 0.16621 0.08724 5 2 C 1S 0.30596 -0.07131 -0.26126 0.08125 0.01740 6 1PX 0.00859 -0.18926 0.11767 0.07893 -0.02146 7 1PY -0.10370 0.07829 0.14535 -0.03951 -0.02084 8 1PZ -0.03020 -0.03040 -0.17462 0.03622 0.18849 9 3 C 1S -0.01751 -0.21541 0.32172 0.03753 -0.15051 10 1PX -0.20046 0.07032 0.06210 -0.10766 0.05398 11 1PY -0.05067 0.04339 0.08847 0.01108 -0.02145 12 1PZ -0.05892 -0.02193 -0.21316 -0.09719 0.28031 13 4 C 1S 0.02927 0.28942 0.05455 0.25042 0.16877 14 1PX -0.22319 -0.01990 -0.06215 0.07788 -0.08285 15 1PY 0.06288 -0.00673 -0.07553 -0.11471 -0.08584 16 1PZ -0.06633 -0.07063 -0.16826 -0.08643 -0.25771 17 5 C 1S 0.33939 -0.05889 -0.01114 -0.24509 -0.02223 18 1PX 0.03634 0.15786 -0.01924 0.10136 0.02951 19 1PY 0.11073 -0.00098 -0.04385 -0.20015 -0.08184 20 1PZ -0.08490 -0.15204 -0.11501 0.06025 -0.14922 21 6 C 1S -0.25629 -0.25712 -0.05421 0.25118 0.01205 22 1PX 0.10117 -0.02202 -0.03503 0.03532 -0.00296 23 1PY 0.13800 -0.13096 -0.03996 -0.06192 -0.06601 24 1PZ -0.05916 -0.13203 -0.13123 0.18868 -0.01918 25 7 H 1S -0.10516 0.06033 -0.21010 -0.14023 0.23022 26 8 H 1S -0.05301 0.19330 0.16940 -0.17930 -0.05311 27 9 H 1S 0.19029 -0.01796 -0.15930 0.02746 -0.03867 28 10 C 1S -0.22429 0.11034 -0.16772 -0.18530 0.17431 29 1PX 0.05776 0.20733 -0.16916 0.05620 -0.15136 30 1PY 0.01041 0.03878 0.02682 0.03949 -0.06613 31 1PZ 0.00006 0.04066 -0.22957 -0.08117 0.21891 32 11 C 1S -0.25487 -0.10019 -0.15015 -0.12980 -0.20205 33 1PX 0.02060 -0.21558 0.07497 -0.21055 0.10754 34 1PY -0.00852 0.02360 -0.07423 -0.04152 -0.13497 35 1PZ -0.00967 -0.09831 -0.10024 -0.17589 -0.21565 36 12 H 1S 0.19688 -0.00476 0.05053 -0.21442 0.03792 37 13 H 1S -0.15060 -0.16335 -0.04667 0.12906 -0.01293 38 14 C 1S 0.14292 -0.25511 0.15774 -0.10209 0.21235 39 1PX 0.15046 -0.02433 0.07236 0.03257 0.09071 40 1PY -0.15819 -0.16494 0.01428 -0.19526 0.11208 41 1PZ -0.03067 -0.01562 -0.07292 -0.07086 -0.06524 42 15 C 1S 0.18812 0.22226 -0.10645 0.16600 -0.20880 43 1PX 0.16036 -0.03373 0.04164 0.11560 -0.06621 44 1PY 0.10339 -0.17638 0.15609 -0.01411 0.16377 45 1PZ -0.04402 0.02657 -0.10376 -0.07313 0.03590 46 16 H 1S -0.12275 -0.09449 -0.14189 -0.16949 -0.25244 47 17 H 1S 0.09737 -0.17346 0.12297 -0.08138 0.19535 48 18 H 1S 0.12562 0.14565 -0.07847 0.14444 -0.20018 49 19 H 1S 0.03022 0.17039 0.15292 0.19548 0.23217 50 20 H 1S 0.00812 -0.06758 0.29629 0.07712 -0.22837 51 21 H 1S 0.13109 -0.05675 -0.25032 0.06327 0.13135 52 22 H 1S -0.10200 0.19122 0.04631 -0.15524 -0.00035 53 23 H 1S -0.13160 -0.16187 -0.09885 0.22392 0.01029 54 24 H 1S 0.17199 -0.07659 -0.07022 -0.18494 -0.11128 11 12 13 14 15 O O O O O Eigenvalues -- -0.59449 -0.57988 -0.56675 -0.54109 -0.53869 1 1 C 1S 0.08185 0.01745 0.07802 0.00718 -0.00745 2 1PX 0.06582 0.36825 -0.09534 -0.03864 0.05692 3 1PY 0.06944 0.06327 -0.16872 -0.13046 -0.21821 4 1PZ 0.01948 -0.08307 0.17641 -0.28499 0.11716 5 2 C 1S -0.07701 0.02236 -0.03409 -0.02920 0.00483 6 1PX 0.13991 0.09643 -0.13563 -0.04434 -0.31744 7 1PY 0.16634 0.23891 0.13023 -0.05009 0.02109 8 1PZ 0.05673 -0.05852 0.21576 -0.35289 -0.04465 9 3 C 1S 0.07464 -0.04889 0.02009 -0.02305 -0.05467 10 1PX -0.03131 -0.19887 0.20935 -0.07663 0.19305 11 1PY -0.04983 0.10787 0.11170 -0.02860 0.08760 12 1PZ 0.15514 0.01374 0.12202 -0.07402 -0.25996 13 4 C 1S 0.05984 -0.06244 -0.00288 0.03539 0.01105 14 1PX -0.10870 -0.18792 -0.05170 0.10348 -0.22452 15 1PY 0.14356 -0.08741 0.08356 0.00293 0.01709 16 1PZ 0.16353 0.06093 0.20399 0.15623 -0.12269 17 5 C 1S -0.03154 0.02402 0.04752 -0.01380 0.02222 18 1PX 0.23648 0.06516 0.21598 0.10252 0.18945 19 1PY -0.06524 -0.23985 0.15594 0.01655 -0.04952 20 1PZ 0.02598 -0.01090 0.14424 0.36728 0.01768 21 6 C 1S -0.02120 0.01369 -0.08751 0.00663 0.01069 22 1PX 0.12362 0.33386 0.09537 0.10813 0.22624 23 1PY -0.16272 -0.09821 -0.11829 0.19838 -0.08589 24 1PZ -0.02417 -0.14152 0.13236 0.16707 0.18468 25 7 H 1S 0.09993 0.06547 -0.18466 0.20727 -0.05249 26 8 H 1S 0.03385 0.08753 -0.11976 0.16175 -0.11350 27 9 H 1S -0.17915 -0.12033 -0.12813 0.15225 0.09080 28 10 C 1S 0.00755 -0.01058 -0.03185 0.08816 0.08102 29 1PX -0.18372 0.07521 -0.19152 0.02220 0.21529 30 1PY -0.16880 0.13583 0.13276 -0.04894 0.04153 31 1PZ 0.09168 0.15968 -0.22934 0.23326 -0.12812 32 11 C 1S -0.00560 -0.00548 -0.08738 -0.09754 -0.05062 33 1PX -0.13573 0.06443 -0.15153 -0.15320 0.21591 34 1PY 0.23453 -0.10988 -0.04344 -0.06594 0.04417 35 1PZ 0.13565 0.17505 -0.01059 -0.19911 0.09931 36 12 H 1S -0.12903 -0.05498 -0.10643 -0.24299 -0.08418 37 13 H 1S -0.12820 -0.25321 -0.09116 0.03759 -0.10170 38 14 C 1S 0.02246 -0.00083 0.03922 0.06908 0.04836 39 1PX 0.40366 -0.17781 -0.03963 0.10663 0.10948 40 1PY 0.06380 -0.12481 -0.26661 -0.03223 0.33076 41 1PZ -0.05377 0.14564 -0.03190 -0.06813 -0.00921 42 15 C 1S 0.00490 0.00628 -0.02236 -0.07211 -0.05479 43 1PX 0.36505 -0.15953 -0.12522 -0.04579 -0.16152 44 1PY -0.09772 0.15781 0.31594 0.10882 -0.25048 45 1PZ -0.04845 0.12518 -0.08440 0.04727 0.04381 46 16 H 1S 0.14692 0.06249 -0.06961 -0.19590 0.05771 47 17 H 1S 0.26674 -0.16464 -0.08764 0.10042 0.21135 48 18 H 1S 0.23634 -0.15757 -0.20365 -0.11636 -0.01689 49 19 H 1S -0.11198 -0.04315 -0.15453 -0.07918 0.08601 50 20 H 1S -0.07660 -0.02867 -0.05262 0.03006 0.17498 51 21 H 1S -0.03024 -0.06989 0.10405 -0.23488 -0.01752 52 22 H 1S -0.01460 -0.25627 0.15193 0.02255 0.01173 53 23 H 1S 0.05939 0.08334 0.09173 0.08756 0.20286 54 24 H 1S -0.02751 -0.11868 0.17518 0.16092 0.00091 16 17 18 19 20 O O O O O Eigenvalues -- -0.51900 -0.50951 -0.47042 -0.45762 -0.45035 1 1 C 1S 0.06409 -0.01909 0.00358 -0.01881 -0.01773 2 1PX 0.24265 -0.15473 0.06117 0.34122 -0.04011 3 1PY -0.13494 -0.06522 0.24482 -0.13178 -0.25434 4 1PZ 0.12058 0.17417 0.25664 -0.08540 0.09875 5 2 C 1S 0.02260 -0.03704 0.01963 0.05433 -0.00409 6 1PX 0.07076 0.12837 0.01864 -0.25599 -0.21211 7 1PY 0.43180 0.07482 -0.10195 0.10952 0.17602 8 1PZ 0.05745 -0.12678 0.03470 -0.22276 0.21989 9 3 C 1S 0.00967 0.07359 0.00098 -0.07808 0.01377 10 1PX -0.16902 -0.22016 -0.06068 0.15195 0.08724 11 1PY 0.10701 0.01697 -0.00592 0.09610 0.19435 12 1PZ -0.01392 -0.16681 -0.26576 0.12478 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0.06217 0.09490 0.42434 49 19 H 1S 0.01231 -0.23245 0.17162 0.11715 0.08561 50 20 H 1S -0.27195 -0.21020 0.11217 -0.11960 0.03458 51 21 H 1S -0.06427 -0.16132 -0.01355 -0.08473 -0.23093 52 22 H 1S -0.03612 -0.12908 -0.13967 0.02944 0.18794 53 23 H 1S -0.01539 -0.16746 -0.28696 0.06165 0.13018 54 24 H 1S -0.04739 -0.12847 0.06753 0.31971 -0.15132 46 47 48 49 50 V V V V V Eigenvalues -- 0.22744 0.23266 0.23378 0.23740 0.23951 1 1 C 1S -0.01677 0.13843 0.18187 -0.36963 0.18975 2 1PX -0.05283 -0.06861 -0.09993 0.16667 -0.05673 3 1PY -0.00736 -0.02026 -0.04756 -0.11159 -0.05250 4 1PZ 0.03460 0.01255 -0.02044 0.17977 0.02219 5 2 C 1S 0.08571 -0.17778 -0.27629 -0.29575 -0.24615 6 1PX 0.04231 -0.01361 0.06737 -0.00509 0.10194 7 1PY -0.01787 0.03336 0.11936 0.18523 0.08182 8 1PZ -0.05075 -0.10052 -0.06000 -0.12295 0.00142 9 3 C 1S -0.18901 0.26894 0.05194 0.08456 -0.21484 10 1PX -0.01110 0.11944 -0.03676 -0.04967 -0.24042 11 1PY 0.01694 0.03578 -0.00309 -0.02023 -0.04464 12 1PZ 0.04331 0.07612 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C 1S -0.13350 -0.06277 0.08558 0.10760 0.03648 33 1PX 0.12429 0.24582 -0.10328 -0.07282 -0.04223 34 1PY -0.17038 0.02296 -0.01920 -0.01244 0.00663 35 1PZ -0.06234 0.15404 -0.06299 -0.05170 -0.01652 36 12 H 1S 0.07656 0.04235 -0.29634 0.10382 0.25698 37 13 H 1S 0.02943 0.06957 0.19042 -0.22183 0.14989 38 14 C 1S -0.16794 -0.18965 0.13518 0.01209 -0.06608 39 1PX 0.24732 -0.12255 0.20406 0.06931 -0.09623 40 1PY 0.36046 -0.16342 0.07923 0.02117 0.01205 41 1PZ -0.08198 0.01579 -0.03345 -0.00155 0.01983 42 15 C 1S 0.20479 -0.21653 -0.04874 -0.00983 0.08894 43 1PX -0.19970 -0.15211 -0.13404 -0.02187 0.19809 44 1PY 0.36053 0.18088 0.03082 0.02929 -0.01829 45 1PZ 0.02949 -0.00451 0.01655 -0.01914 -0.03089 46 16 H 1S 0.22440 -0.09567 0.00761 -0.02981 -0.02492 47 17 H 1S -0.23517 0.28737 -0.27953 -0.06538 0.11057 48 18 H 1S 0.18719 0.34154 0.14341 0.03438 -0.19949 49 19 H 1S -0.26538 -0.10619 0.12320 0.02457 -0.03575 50 20 H 1S 0.19829 -0.13844 -0.05635 -0.09771 0.10415 51 21 H 1S -0.01064 0.21138 0.25057 0.32041 0.16517 52 22 H 1S -0.03689 -0.15321 -0.20924 0.29321 -0.17947 53 23 H 1S -0.08093 0.01034 0.05620 -0.10953 0.26534 54 24 H 1S 0.02171 0.13974 -0.30995 0.04401 0.16405 51 52 53 54 V V V V Eigenvalues -- 0.24129 0.24280 0.24505 0.25037 1 1 C 1S -0.23841 0.02185 0.11116 0.05962 2 1PX 0.09628 -0.00406 -0.03836 -0.02266 3 1PY 0.02503 0.03497 -0.04716 0.01337 4 1PZ 0.20774 0.04682 -0.08576 -0.04245 5 2 C 1S -0.01033 0.05674 -0.19985 0.07628 6 1PX -0.05935 -0.03491 0.03630 0.00200 7 1PY 0.01098 -0.05389 0.08219 -0.03905 8 1PZ -0.10751 -0.05520 -0.06524 0.08573 9 3 C 1S -0.03285 0.07294 -0.16290 0.16570 10 1PX -0.00133 0.12004 -0.10607 0.04724 11 1PY -0.03868 0.00295 -0.08199 0.07211 12 1PZ 0.13011 0.15843 0.23894 -0.26119 13 4 C 1S 0.04869 -0.23144 -0.04704 -0.19814 14 1PX 0.13197 -0.24482 0.02238 -0.02751 15 1PY 0.04619 0.10656 0.07922 0.15103 16 1PZ 0.16409 -0.00358 0.20849 0.29043 17 5 C 1S 0.14995 -0.27542 -0.06789 -0.07204 18 1PX -0.07808 0.07740 -0.02307 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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 0.860684 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860768 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860554 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875923 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856174 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862483 Mulliken charges: 1 1 C -0.244460 2 C -0.275009 3 C -0.115297 4 C -0.109842 5 C -0.276655 6 C -0.241333 7 H 0.149394 8 H 0.135624 9 H 0.137051 10 C -0.188877 11 C -0.193389 12 H 0.136216 13 H 0.122356 14 C -0.148363 15 C -0.150625 16 H 0.149433 17 H 0.144974 18 H 0.145388 19 H 0.139316 20 H 0.139232 21 H 0.139446 22 H 0.124077 23 H 0.143826 24 H 0.137517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015241 2 C 0.001489 3 C 0.023935 4 C 0.029474 5 C -0.002922 6 C 0.024849 10 C -0.039483 11 C -0.043956 14 C -0.003390 15 C -0.005237 APT charges: 1 1 C -0.223025 2 C -0.288148 3 C -0.060804 4 C -0.060192 5 C -0.277869 6 C -0.212150 7 H 0.150099 8 H 0.128221 9 H 0.137994 10 C -0.220593 11 C -0.234385 12 H 0.135803 13 H 0.109420 14 C -0.150030 15 C -0.154883 16 H 0.151110 17 H 0.166676 18 H 0.167603 19 H 0.123483 20 H 0.122935 21 H 0.127280 22 H 0.113718 23 H 0.116915 24 H 0.130811 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018914 2 C -0.022874 3 C 0.062131 4 C 0.063292 5 C -0.011255 6 C 0.014185 10 C -0.070494 11 C -0.083274 14 C 0.016646 15 C 0.012720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9863 Y= -0.0089 Z= 0.1158 Tot= 0.9932 N-N= 3.011133787513D+02 E-N=-5.341630856829D+02 KE=-3.477278211087D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074685 -1.123603 2 O -1.027451 -1.062184 3 O -1.005366 -1.048095 4 O -0.919965 -0.946367 5 O -0.912694 -0.945838 6 O -0.803058 -0.833981 7 O -0.777586 -0.811089 8 O -0.728375 -0.770706 9 O -0.701954 -0.745356 10 O -0.654978 -0.694455 11 O -0.594485 -0.602147 12 O -0.579877 -0.593385 13 O -0.566751 -0.574156 14 O -0.541087 -0.565882 15 O -0.538686 -0.535230 16 O -0.519003 -0.530783 17 O -0.509511 -0.521342 18 O -0.470422 -0.489651 19 O -0.457617 -0.480572 20 O -0.450350 -0.470045 21 O -0.445989 -0.487081 22 O -0.432529 -0.472705 23 O -0.417029 -0.463223 24 O -0.404202 -0.439116 25 O -0.373247 -0.404872 26 O -0.347199 -0.389566 27 O -0.341781 -0.384961 28 V 0.035483 -0.282932 29 V 0.047353 -0.284186 30 V 0.063722 -0.268653 31 V 0.148863 -0.209172 32 V 0.149219 -0.199090 33 V 0.156859 -0.211281 34 V 0.164461 -0.219518 35 V 0.166763 -0.214856 36 V 0.186949 -0.203071 37 V 0.193110 -0.191979 38 V 0.202500 -0.242105 39 V 0.203894 -0.243944 40 V 0.211456 -0.247506 41 V 0.218781 -0.250237 42 V 0.219302 -0.245031 43 V 0.222385 -0.252252 44 V 0.223643 -0.213533 45 V 0.225288 -0.232253 46 V 0.227439 -0.213419 47 V 0.232663 -0.225398 48 V 0.233783 -0.260114 49 V 0.237397 -0.256435 50 V 0.239508 -0.239219 51 V 0.241288 -0.246656 52 V 0.242796 -0.222772 53 V 0.245055 -0.241051 54 V 0.250372 -0.232838 Total kinetic energy from orbitals=-3.477278211087D+01 Exact polarizability: 94.362 1.205 75.284 13.840 -0.092 54.666 Approx polarizability: 65.077 1.158 50.364 13.788 -0.127 43.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4602 -2.1611 -1.2286 0.1561 0.2654 0.6388 Low frequencies --- 90.9419 115.4555 148.2752 Diagonal vibrational polarizability: 4.7642490 5.8512199 7.0553239 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 -- 90.9418 115.4554 148.2751 Red. masses -- 2.2522 2.3743 2.6589 Frc consts -- 0.0110 0.0186 0.0344 IR Inten -- 0.0640 0.3157 0.2978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 -0.05 -0.02 0.12 0.11 0.05 -0.06 2 6 0.04 0.05 0.04 -0.04 -0.06 -0.11 0.01 -0.02 -0.04 3 6 0.01 0.13 0.01 -0.04 0.02 -0.06 0.05 -0.05 0.07 4 6 0.00 0.04 -0.06 0.04 0.02 -0.07 -0.06 0.15 -0.10 5 6 -0.03 0.01 -0.11 0.01 -0.05 -0.08 -0.04 0.08 0.06 6 6 -0.01 0.05 -0.01 0.18 -0.05 0.08 0.11 -0.03 0.04 7 1 0.20 -0.45 -0.16 -0.15 0.05 0.00 -0.02 0.02 0.13 8 1 -0.16 -0.05 0.06 -0.25 0.01 0.11 0.23 0.10 -0.04 9 1 0.08 0.03 0.03 -0.04 0.04 -0.26 0.01 0.03 -0.11 10 6 0.10 -0.14 -0.07 -0.08 0.05 0.00 0.00 -0.03 0.12 11 6 -0.09 -0.10 0.06 0.01 0.06 -0.03 -0.10 -0.09 -0.04 12 1 -0.04 -0.09 -0.15 -0.06 -0.20 -0.09 -0.15 0.13 0.16 13 1 0.01 0.08 -0.01 0.29 -0.05 0.31 0.13 -0.13 0.18 14 6 -0.03 -0.02 0.06 0.01 0.02 0.07 -0.08 -0.04 -0.09 15 6 0.05 -0.03 -0.01 -0.05 0.03 0.08 -0.01 -0.03 0.06 16 1 -0.20 -0.27 0.16 -0.04 0.09 -0.04 -0.18 -0.35 0.11 17 1 -0.06 0.05 0.12 0.05 -0.01 0.14 -0.14 -0.01 -0.22 18 1 0.11 0.04 -0.02 -0.05 0.00 0.16 0.01 -0.02 0.09 19 1 0.09 0.21 -0.13 0.09 0.02 -0.07 -0.06 0.41 -0.22 20 1 -0.07 0.42 0.08 -0.01 0.03 -0.05 0.12 -0.07 0.07 21 1 0.08 0.03 0.04 -0.03 -0.25 -0.16 -0.08 -0.06 -0.06 22 1 -0.01 -0.04 0.20 -0.02 0.01 0.33 0.07 0.10 -0.19 23 1 0.02 0.11 -0.01 0.38 -0.08 -0.08 0.22 -0.07 -0.06 24 1 -0.08 0.07 -0.19 -0.04 0.03 -0.19 0.00 0.03 0.13 4 5 6 A A A Frequencies -- 156.5275 243.7556 267.1376 Red. masses -- 2.4236 3.0503 2.3616 Frc consts -- 0.0350 0.1068 0.0993 IR Inten -- 0.0945 1.3841 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.11 -0.08 -0.04 -0.04 0.01 0.09 2 6 0.02 0.04 -0.11 -0.05 -0.04 -0.03 0.07 0.06 -0.08 3 6 0.03 0.16 0.05 -0.04 0.15 0.15 0.08 0.00 -0.09 4 6 -0.06 -0.09 -0.02 0.11 0.09 0.05 -0.02 -0.07 -0.03 5 6 0.00 -0.01 0.09 0.04 -0.08 -0.01 0.00 -0.03 0.01 6 6 -0.06 -0.02 0.03 -0.02 -0.09 -0.07 -0.10 0.06 0.04 7 1 0.06 -0.31 -0.01 0.06 0.09 0.11 -0.20 0.46 0.11 8 1 -0.12 0.07 0.00 -0.19 -0.11 -0.05 -0.22 0.04 0.09 9 1 0.11 0.09 -0.26 0.11 -0.03 -0.16 0.05 0.10 -0.13 10 6 0.04 -0.06 0.06 -0.02 0.10 0.12 -0.02 0.15 0.03 11 6 0.04 0.03 -0.16 0.09 -0.03 0.09 -0.05 -0.16 0.01 12 1 -0.02 0.10 0.14 0.08 -0.10 -0.06 0.01 0.00 0.01 13 1 -0.07 0.00 0.00 0.00 -0.03 -0.07 -0.14 0.13 -0.10 14 6 0.01 -0.03 -0.06 0.06 0.00 -0.13 0.04 -0.03 -0.03 15 6 0.03 -0.02 0.13 -0.02 0.01 -0.08 0.07 -0.02 0.04 16 1 0.14 0.23 -0.27 0.07 -0.27 0.22 -0.14 -0.35 0.12 17 1 0.03 -0.07 -0.09 0.01 -0.04 -0.36 -0.01 0.04 -0.07 18 1 0.08 -0.01 0.30 -0.12 -0.08 -0.24 0.03 -0.07 0.09 19 1 -0.19 -0.23 0.04 0.21 0.30 -0.05 -0.01 0.08 -0.10 20 1 0.07 0.41 0.11 -0.03 0.28 0.17 0.17 -0.27 -0.14 21 1 -0.05 -0.11 -0.15 -0.15 -0.14 -0.06 0.12 -0.03 -0.09 22 1 -0.03 -0.05 0.04 -0.10 -0.09 0.05 0.01 -0.10 0.24 23 1 -0.10 -0.05 0.05 -0.04 -0.13 -0.07 -0.20 0.11 0.13 24 1 0.10 -0.08 0.16 -0.07 -0.09 0.01 0.07 -0.01 -0.02 7 8 9 A A A Frequencies -- 311.7418 337.5312 384.5336 Red. masses -- 2.2671 2.8864 2.2480 Frc consts -- 0.1298 0.1937 0.1958 IR Inten -- 5.1687 0.7503 0.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 0.00 -0.11 0.12 0.02 0.00 -0.04 2 6 0.01 0.01 -0.12 0.06 -0.11 -0.04 0.07 0.08 0.05 3 6 0.07 -0.06 0.07 0.04 -0.10 -0.06 0.02 0.08 -0.12 4 6 -0.03 -0.08 0.12 0.03 0.19 0.04 -0.01 0.06 0.12 5 6 -0.06 0.02 -0.10 0.00 0.13 0.01 -0.11 -0.03 -0.05 6 6 0.01 0.07 0.04 -0.07 0.08 -0.09 0.01 -0.05 0.03 7 1 0.10 0.00 0.10 -0.07 -0.13 -0.01 -0.21 0.01 -0.03 8 1 0.01 0.12 0.03 -0.25 -0.19 0.09 0.08 0.01 -0.03 9 1 0.00 0.15 -0.33 0.01 -0.05 -0.11 0.05 -0.06 0.29 10 6 0.05 -0.05 0.09 -0.02 -0.09 0.01 -0.06 0.01 -0.02 11 6 -0.01 0.03 0.09 0.07 0.10 -0.01 0.06 0.02 0.02 12 1 -0.01 -0.20 -0.23 0.05 0.20 0.01 -0.08 -0.30 -0.18 13 1 0.02 0.05 0.07 -0.17 0.12 -0.32 0.04 -0.12 0.16 14 6 -0.07 -0.01 -0.06 -0.03 -0.04 -0.05 -0.01 -0.08 -0.09 15 6 -0.01 -0.01 -0.08 -0.04 -0.03 0.06 0.00 -0.07 0.10 16 1 0.10 0.16 0.00 0.18 0.10 -0.01 0.22 0.02 0.01 17 1 -0.12 0.00 -0.23 -0.01 -0.12 -0.13 -0.02 -0.13 -0.24 18 1 -0.03 0.02 -0.28 -0.01 -0.02 0.12 0.01 -0.10 0.25 19 1 -0.02 -0.30 0.22 0.01 0.20 0.03 0.01 0.03 0.12 20 1 0.17 -0.08 0.06 0.06 -0.08 -0.05 0.01 0.05 -0.11 21 1 -0.12 -0.20 -0.18 0.11 -0.23 -0.06 0.22 0.29 0.13 22 1 0.05 0.06 0.04 0.06 -0.19 0.39 0.01 -0.02 -0.12 23 1 0.07 0.11 0.01 -0.21 0.20 0.05 0.12 -0.05 -0.05 24 1 -0.17 0.17 -0.29 -0.05 0.06 0.11 -0.33 0.10 -0.21 10 11 12 A A A Frequencies -- 447.0805 459.4468 492.4370 Red. masses -- 1.8790 3.2253 2.7064 Frc consts -- 0.2213 0.4011 0.3867 IR Inten -- 2.2211 1.1220 0.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.04 0.18 -0.06 0.04 -0.07 0.04 -0.02 2 6 -0.04 -0.07 -0.01 0.11 -0.09 0.03 -0.03 0.06 0.00 3 6 -0.05 -0.01 0.00 -0.02 0.18 -0.08 0.01 -0.10 -0.05 4 6 0.05 0.03 -0.04 -0.01 -0.13 -0.01 0.06 -0.09 0.00 5 6 0.00 -0.11 -0.02 0.09 0.05 0.00 0.12 -0.07 0.01 6 6 -0.09 0.03 0.13 0.07 0.03 -0.04 0.03 0.00 -0.02 7 1 0.01 -0.15 -0.07 -0.18 -0.07 -0.01 0.00 -0.27 -0.08 8 1 0.40 0.14 0.07 0.24 -0.10 0.02 -0.18 0.02 -0.02 9 1 -0.08 0.04 -0.14 0.13 -0.10 0.05 -0.11 0.01 0.14 10 6 -0.03 -0.01 -0.03 -0.13 0.07 0.04 0.01 -0.09 -0.02 11 6 0.04 0.02 -0.02 -0.07 -0.03 0.07 -0.03 0.02 0.11 12 1 -0.02 -0.29 -0.08 0.10 0.19 0.06 0.13 0.05 0.04 13 1 -0.20 0.10 -0.16 -0.01 0.02 -0.20 0.07 0.08 0.00 14 6 0.04 0.03 -0.04 -0.11 -0.01 -0.02 -0.08 0.11 -0.15 15 6 -0.03 0.04 0.04 -0.15 0.00 -0.02 -0.04 0.13 0.13 16 1 -0.03 -0.13 0.06 -0.09 0.04 0.02 -0.09 -0.14 0.18 17 1 0.06 -0.01 -0.03 -0.15 -0.03 -0.19 -0.18 0.11 -0.53 18 1 -0.02 0.02 0.13 -0.23 -0.06 -0.19 0.06 0.21 0.26 19 1 0.13 0.21 -0.12 -0.01 -0.26 0.06 0.17 -0.05 -0.01 20 1 -0.09 0.11 0.02 -0.05 0.41 -0.02 0.01 -0.09 -0.04 21 1 -0.07 -0.20 -0.05 0.21 -0.11 0.03 0.02 0.21 0.05 22 1 0.05 0.09 -0.28 0.17 -0.03 -0.01 -0.05 0.03 0.10 23 1 -0.30 0.14 0.29 -0.02 0.13 0.07 0.00 -0.07 -0.02 24 1 -0.05 0.02 -0.18 0.23 -0.02 0.07 0.22 -0.10 0.06 13 14 15 A A A Frequencies -- 504.4502 664.6497 790.3478 Red. masses -- 3.1808 2.8315 1.4250 Frc consts -- 0.4769 0.7370 0.5245 IR Inten -- 0.3549 3.2458 29.4962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.01 0.01 -0.02 -0.07 -0.02 0.05 2 6 0.11 0.15 -0.03 0.05 0.02 -0.03 0.01 -0.03 0.03 3 6 0.11 0.00 -0.03 0.04 -0.07 -0.03 0.03 0.00 -0.04 4 6 0.07 0.06 -0.13 -0.05 -0.05 0.06 0.02 -0.01 -0.03 5 6 0.05 -0.15 0.03 -0.07 0.05 0.01 -0.03 0.02 -0.05 6 6 -0.05 -0.05 0.08 -0.01 0.02 -0.01 -0.10 0.03 0.01 7 1 -0.06 0.01 0.13 0.07 -0.41 -0.02 -0.08 -0.06 -0.02 8 1 -0.12 0.10 0.01 -0.14 -0.01 -0.02 0.31 0.03 0.07 9 1 0.10 0.05 0.13 -0.03 -0.05 0.15 0.01 0.03 -0.07 10 6 -0.02 -0.09 0.12 -0.07 -0.05 0.10 0.00 -0.01 0.00 11 6 0.00 0.13 -0.02 0.06 -0.10 -0.08 0.02 0.01 0.01 12 1 -0.04 -0.15 0.08 -0.01 0.00 -0.05 0.01 0.26 0.04 13 1 -0.07 0.04 -0.04 0.02 -0.07 0.11 0.09 -0.02 0.38 14 6 -0.10 -0.04 0.09 0.21 0.10 -0.01 0.05 0.00 0.05 15 6 -0.13 -0.05 -0.09 -0.18 0.12 -0.01 0.03 0.00 0.05 16 1 -0.08 0.19 -0.06 -0.07 -0.37 0.09 -0.04 0.05 -0.01 17 1 -0.04 -0.13 0.08 0.31 -0.02 0.21 -0.06 -0.02 -0.38 18 1 -0.19 -0.03 -0.47 -0.30 -0.03 -0.19 -0.09 -0.05 -0.38 19 1 0.16 0.16 -0.16 -0.13 0.10 -0.02 0.06 0.00 -0.03 20 1 0.26 -0.10 -0.03 0.11 0.17 0.04 0.01 0.00 -0.04 21 1 0.18 0.29 0.03 0.12 0.18 0.03 0.07 -0.16 -0.02 22 1 0.01 -0.10 0.03 0.05 -0.06 0.13 -0.12 0.00 -0.35 23 1 -0.17 -0.08 0.15 0.10 0.01 -0.09 0.23 -0.03 -0.23 24 1 0.08 -0.15 0.03 -0.10 0.09 -0.05 0.12 -0.10 0.11 16 17 18 A A A Frequencies -- 810.6126 857.1915 881.5830 Red. masses -- 1.4175 1.8525 1.8169 Frc consts -- 0.5488 0.8020 0.8320 IR Inten -- 18.4645 41.4286 13.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.09 0.03 0.01 -0.11 -0.08 -0.01 2 6 -0.05 -0.04 -0.04 -0.01 0.10 0.08 0.00 -0.03 0.01 3 6 -0.01 -0.04 -0.01 -0.05 0.06 0.01 0.01 0.10 -0.01 4 6 -0.01 0.04 -0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.01 0.02 0.03 -0.06 -0.05 0.00 0.09 0.10 0.07 6 6 0.04 -0.01 0.03 0.06 -0.05 -0.08 0.03 0.01 0.03 7 1 0.00 -0.13 -0.05 -0.18 0.15 0.01 -0.17 0.28 0.10 8 1 -0.18 0.02 -0.03 -0.11 -0.12 -0.04 0.19 -0.05 0.01 9 1 -0.11 -0.15 0.20 0.02 0.29 -0.30 0.21 -0.11 -0.02 10 6 0.00 0.04 0.00 0.01 -0.09 -0.06 0.03 -0.12 -0.01 11 6 -0.02 -0.03 -0.01 0.02 0.03 -0.04 0.00 -0.03 -0.04 12 1 -0.08 -0.18 0.00 -0.04 0.04 0.03 0.08 -0.35 -0.13 13 1 -0.07 0.03 -0.20 -0.05 -0.10 -0.21 0.03 0.11 -0.09 14 6 0.05 0.00 0.07 0.05 0.02 0.05 0.00 0.03 0.00 15 6 0.08 0.00 0.06 -0.01 0.01 0.06 -0.03 0.03 0.02 16 1 -0.03 0.16 -0.11 -0.10 -0.13 0.06 -0.09 -0.10 0.01 17 1 -0.14 0.05 -0.47 -0.01 -0.06 -0.32 0.00 0.02 0.01 18 1 -0.09 -0.07 -0.47 -0.08 0.01 -0.31 0.01 0.12 -0.12 19 1 -0.12 -0.12 0.04 -0.04 0.13 -0.05 -0.16 -0.06 0.02 20 1 -0.06 0.20 0.04 -0.08 -0.35 -0.09 0.10 -0.32 -0.09 21 1 0.00 0.22 0.04 -0.18 -0.26 -0.05 0.02 -0.07 -0.01 22 1 0.02 0.03 0.15 0.10 0.04 0.22 -0.15 0.03 -0.27 23 1 -0.16 0.01 0.17 -0.05 0.04 0.04 -0.09 -0.09 0.06 24 1 -0.09 0.12 -0.10 -0.09 -0.12 0.12 -0.12 0.36 -0.30 19 20 21 A A A Frequencies -- 894.9689 930.1215 939.5477 Red. masses -- 2.0011 1.7164 1.7736 Frc consts -- 0.9444 0.8749 0.9224 IR Inten -- 5.4709 26.1131 1.8680 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.02 -0.05 0.07 0.01 -0.07 2 6 -0.01 -0.09 -0.05 0.07 0.04 0.10 0.04 -0.03 -0.01 3 6 -0.01 0.02 0.02 0.02 -0.07 -0.01 -0.05 0.04 0.05 4 6 -0.03 -0.14 0.05 0.01 -0.02 -0.01 0.05 0.02 -0.06 5 6 -0.01 0.02 0.02 0.07 0.01 0.10 -0.01 0.02 0.02 6 6 -0.03 0.08 0.02 -0.05 0.03 -0.04 -0.10 0.04 0.05 7 1 -0.03 0.20 0.05 0.13 -0.38 -0.16 -0.03 0.24 0.06 8 1 -0.16 0.00 -0.04 -0.07 -0.16 -0.08 -0.25 0.02 -0.06 9 1 0.00 -0.23 0.20 0.06 0.25 -0.28 0.15 -0.10 0.01 10 6 0.02 0.00 -0.01 -0.02 0.12 -0.01 0.00 -0.07 -0.04 11 6 0.05 0.17 -0.06 0.00 0.01 -0.03 -0.01 -0.06 0.04 12 1 0.05 -0.01 -0.03 0.12 -0.35 -0.12 -0.03 -0.03 0.01 13 1 0.01 -0.04 0.18 0.06 0.00 0.18 -0.03 -0.15 0.31 14 6 -0.05 -0.03 0.03 -0.05 -0.03 0.03 0.06 0.02 0.06 15 6 0.04 -0.05 0.00 -0.01 -0.02 0.00 -0.07 0.02 -0.06 16 1 -0.26 -0.39 0.26 -0.10 -0.02 0.00 0.05 0.25 -0.14 17 1 -0.01 -0.13 -0.08 -0.07 -0.04 -0.07 -0.06 -0.02 -0.40 18 1 0.07 0.01 -0.08 -0.04 -0.07 0.02 0.05 0.04 0.40 19 1 0.12 0.44 -0.21 -0.08 0.07 -0.05 0.03 -0.08 0.00 20 1 -0.03 0.11 0.04 -0.12 0.05 0.00 -0.06 -0.13 0.00 21 1 0.01 0.18 0.04 -0.09 -0.31 -0.04 -0.11 0.05 0.01 22 1 0.07 -0.02 0.17 0.04 -0.10 0.05 0.17 -0.23 0.24 23 1 0.09 0.02 -0.08 0.03 -0.24 -0.17 0.11 -0.05 -0.12 24 1 0.11 0.11 -0.12 -0.12 0.23 -0.21 0.07 0.06 -0.07 22 23 24 A A A Frequencies -- 955.3510 964.2722 969.6318 Red. masses -- 1.3745 1.1628 1.3882 Frc consts -- 0.7391 0.6370 0.7690 IR Inten -- 28.4767 18.2059 48.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.02 0.00 0.04 0.00 -0.04 2 6 0.00 -0.03 0.02 -0.01 -0.02 -0.03 0.01 -0.02 0.00 3 6 0.00 -0.02 -0.01 -0.02 0.07 0.02 -0.03 0.04 0.02 4 6 0.00 -0.01 0.01 -0.02 -0.04 0.02 0.04 0.06 -0.05 5 6 0.02 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 6 6 -0.04 0.04 -0.02 0.01 0.02 0.01 -0.05 0.01 0.05 7 1 -0.21 0.31 0.09 0.15 -0.44 -0.13 -0.01 -0.18 -0.07 8 1 -0.08 -0.06 -0.04 0.01 0.01 0.01 -0.15 0.05 -0.02 9 1 -0.05 0.02 -0.01 0.08 -0.10 0.05 0.11 -0.07 0.00 10 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.00 0.02 -0.02 11 6 -0.02 -0.07 0.02 -0.01 -0.03 0.02 0.01 0.03 0.01 12 1 0.07 -0.07 -0.04 0.00 0.03 0.00 -0.05 0.04 0.04 13 1 0.04 0.00 0.15 -0.01 0.00 -0.01 -0.03 -0.08 0.14 14 6 -0.03 0.02 -0.08 -0.01 0.00 -0.01 -0.02 -0.01 -0.08 15 6 0.02 0.03 0.08 0.01 0.00 0.01 0.03 0.00 0.08 16 1 0.24 0.32 -0.21 0.16 0.29 -0.17 -0.07 -0.30 0.19 17 1 0.05 0.10 0.39 -0.01 0.03 0.05 0.09 -0.01 0.36 18 1 -0.05 0.06 -0.40 -0.03 -0.03 -0.07 -0.08 -0.04 -0.34 19 1 0.08 0.28 -0.12 0.12 0.40 -0.18 -0.03 -0.50 0.21 20 1 -0.10 0.28 0.05 0.11 -0.58 -0.12 -0.04 -0.31 -0.06 21 1 -0.03 -0.06 0.01 -0.01 0.08 0.01 -0.11 0.04 0.01 22 1 0.05 -0.01 0.12 0.00 0.00 0.02 0.09 -0.14 0.12 23 1 0.06 -0.07 -0.10 0.02 0.05 0.02 0.04 -0.01 -0.02 24 1 0.01 0.01 -0.03 0.06 0.01 -0.02 0.08 -0.01 0.00 25 26 27 A A A Frequencies -- 1022.8952 1051.1864 1069.8677 Red. masses -- 1.7023 1.6624 1.6779 Frc consts -- 1.0494 1.0823 1.1315 IR Inten -- 7.3180 2.3109 1.9273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.06 -0.08 0.07 -0.03 0.05 -0.01 2 6 0.05 0.06 0.05 -0.03 0.10 -0.06 0.07 -0.05 0.00 3 6 0.00 -0.08 0.01 -0.05 -0.03 0.04 0.00 -0.02 0.03 4 6 -0.01 -0.05 0.00 0.03 -0.03 -0.01 -0.04 0.05 0.06 5 6 -0.02 0.10 -0.07 0.05 0.08 0.00 0.03 -0.08 -0.04 6 6 0.05 -0.04 0.10 -0.04 -0.09 0.01 0.03 0.04 0.01 7 1 -0.05 0.05 -0.03 0.06 0.04 -0.01 0.08 0.06 -0.04 8 1 -0.09 0.13 0.00 0.02 0.29 0.14 -0.02 0.24 0.05 9 1 0.39 0.02 -0.19 -0.09 0.07 0.01 0.46 -0.21 -0.03 10 6 0.00 0.02 -0.04 -0.01 0.02 -0.03 0.03 0.04 -0.06 11 6 0.00 0.02 0.04 0.02 -0.02 -0.03 0.02 -0.06 -0.07 12 1 -0.31 0.13 0.17 0.43 0.06 -0.26 0.29 0.14 -0.14 13 1 -0.07 -0.03 -0.18 -0.14 -0.35 -0.01 0.16 0.36 0.00 14 6 0.02 -0.01 -0.02 -0.05 0.00 0.01 -0.06 -0.01 0.06 15 6 -0.02 0.00 0.03 0.00 0.01 0.02 -0.07 0.03 0.03 16 1 0.07 0.07 0.00 -0.05 0.01 -0.03 0.13 -0.12 -0.02 17 1 0.08 -0.10 0.03 -0.06 0.04 0.01 -0.04 -0.11 -0.11 18 1 -0.10 -0.10 -0.02 0.03 0.08 -0.08 -0.02 0.11 -0.07 19 1 0.19 0.16 -0.08 -0.03 0.09 -0.06 -0.16 0.01 0.06 20 1 -0.20 0.20 0.05 -0.06 0.07 0.05 -0.15 -0.01 0.01 21 1 -0.29 -0.03 -0.01 -0.07 0.20 -0.01 -0.23 0.12 0.02 22 1 -0.02 -0.21 -0.12 0.09 -0.39 -0.15 0.00 -0.04 -0.04 23 1 -0.11 0.07 0.20 0.17 0.22 -0.02 0.00 0.01 0.03 24 1 0.33 0.12 -0.13 -0.27 0.04 0.04 -0.18 -0.23 0.22 28 29 30 A A A Frequencies -- 1112.0115 1119.2596 1127.0221 Red. masses -- 1.3875 1.6626 1.4070 Frc consts -- 1.0109 1.2272 1.0530 IR Inten -- 0.6193 0.6731 7.5468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.05 -0.01 0.07 -0.02 2 6 -0.01 -0.01 0.03 0.02 0.00 -0.05 0.05 -0.05 0.02 3 6 0.02 -0.01 -0.04 0.00 -0.01 0.05 -0.03 0.02 0.02 4 6 0.01 -0.01 -0.03 0.01 -0.02 -0.05 -0.04 -0.01 0.01 5 6 -0.01 -0.02 0.04 -0.03 -0.01 0.07 0.03 0.05 -0.05 6 6 0.01 0.03 0.00 0.01 0.03 -0.06 0.00 -0.07 0.02 7 1 -0.33 -0.14 -0.01 0.32 0.19 -0.01 -0.02 0.01 0.02 8 1 -0.01 0.01 0.01 0.11 -0.02 0.03 -0.11 0.34 0.05 9 1 0.43 -0.16 -0.06 0.08 -0.06 0.03 -0.27 0.09 0.05 10 6 -0.05 -0.04 0.05 0.07 0.03 -0.09 -0.01 -0.03 0.01 11 6 -0.04 0.05 0.03 -0.05 0.03 0.08 -0.04 0.04 0.02 12 1 0.25 0.04 -0.13 -0.02 -0.10 0.01 0.13 0.10 -0.09 13 1 -0.03 -0.07 0.00 0.00 -0.02 -0.02 0.15 0.35 -0.04 14 6 0.07 0.02 -0.04 0.04 -0.02 -0.06 0.06 0.01 -0.03 15 6 0.07 -0.03 -0.05 -0.06 0.00 0.06 0.03 -0.02 -0.01 16 1 -0.28 0.14 -0.02 -0.30 0.21 -0.03 -0.20 0.10 -0.01 17 1 -0.05 0.26 0.08 0.30 -0.48 0.01 0.01 0.11 0.03 18 1 -0.05 -0.22 0.11 -0.31 -0.34 0.03 -0.14 -0.27 0.07 19 1 -0.02 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.07 -0.03 20 1 -0.03 0.03 -0.03 -0.01 0.01 0.04 -0.04 -0.08 -0.01 21 1 -0.36 0.08 0.02 0.08 0.11 0.00 0.23 -0.15 0.00 22 1 -0.04 0.14 0.03 -0.05 0.14 -0.04 0.10 -0.35 -0.04 23 1 0.07 0.17 0.02 0.04 0.06 -0.05 -0.17 -0.35 0.02 24 1 -0.28 -0.07 0.13 -0.22 0.02 0.03 -0.17 -0.04 0.07 31 32 33 A A A Frequencies -- 1136.7318 1172.9985 1186.8009 Red. masses -- 1.7053 1.2267 1.4222 Frc consts -- 1.2983 0.9944 1.1802 IR Inten -- 0.3186 0.3642 2.0969 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.07 -0.01 -0.05 -0.05 -0.07 0.08 -0.01 2 6 0.01 0.08 -0.07 0.00 0.03 -0.01 0.06 -0.07 0.03 3 6 -0.07 -0.03 0.04 -0.01 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.05 0.03 0.04 -0.03 0.03 0.03 0.03 -0.02 -0.02 5 6 0.03 -0.08 0.04 0.03 -0.02 -0.03 -0.03 -0.04 0.06 6 6 0.00 0.06 -0.09 0.00 0.02 0.07 0.04 0.03 -0.07 7 1 -0.03 0.01 0.00 0.29 0.14 0.03 0.05 0.03 0.02 8 1 0.20 0.05 0.08 0.00 -0.31 -0.11 -0.15 0.45 0.08 9 1 0.12 -0.04 0.00 -0.03 0.05 -0.03 -0.01 0.00 -0.01 10 6 -0.04 -0.03 -0.01 0.01 -0.02 -0.04 0.00 -0.01 0.00 11 6 -0.02 0.03 -0.01 -0.01 0.01 -0.03 0.02 0.00 -0.01 12 1 -0.30 -0.21 0.19 0.25 0.11 -0.13 -0.17 -0.13 0.10 13 1 0.19 0.34 0.03 -0.04 -0.11 0.06 -0.18 -0.34 -0.15 14 6 0.03 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 15 6 0.04 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.00 0.00 16 1 0.07 -0.04 0.03 0.12 -0.08 0.02 0.16 -0.08 0.03 17 1 -0.13 0.28 0.00 -0.22 0.36 0.01 -0.18 0.29 0.03 18 1 -0.11 -0.20 0.02 -0.35 -0.45 0.07 -0.10 -0.12 0.02 19 1 -0.07 0.00 0.05 -0.01 0.01 0.02 0.04 -0.04 0.00 20 1 -0.02 0.01 0.04 0.09 0.01 0.02 -0.10 -0.05 -0.01 21 1 -0.10 0.22 -0.01 0.19 -0.08 -0.03 0.23 -0.13 0.01 22 1 0.10 -0.36 -0.13 -0.05 0.19 0.05 -0.03 -0.12 -0.17 23 1 0.10 -0.10 -0.18 0.01 0.11 0.09 0.19 0.40 -0.03 24 1 0.30 0.06 -0.15 0.12 -0.03 0.00 -0.01 0.03 -0.03 34 35 36 A A A Frequencies -- 1196.4841 1209.5594 1233.8899 Red. masses -- 1.6447 1.7365 1.4290 Frc consts -- 1.3873 1.4969 1.2819 IR Inten -- 1.2762 0.8870 4.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.10 0.02 0.03 0.04 0.00 0.07 0.04 2 6 0.00 -0.02 -0.02 -0.07 -0.06 0.05 0.06 0.01 -0.03 3 6 0.02 0.00 0.00 0.12 0.05 -0.06 -0.07 -0.04 0.05 4 6 0.04 -0.05 -0.03 -0.07 0.05 0.04 -0.04 0.05 0.04 5 6 -0.01 0.10 -0.01 0.07 -0.03 -0.02 0.03 -0.02 -0.03 6 6 -0.06 -0.11 -0.06 -0.04 -0.06 -0.03 -0.03 -0.07 -0.03 7 1 0.08 0.05 0.00 -0.11 -0.01 -0.01 -0.09 -0.05 -0.01 8 1 0.10 0.01 0.07 -0.14 0.25 0.08 -0.02 0.06 0.03 9 1 0.26 -0.14 0.01 -0.21 0.03 0.05 0.32 -0.11 -0.03 10 6 0.01 0.00 -0.02 0.08 0.01 0.01 -0.04 -0.01 0.00 11 6 0.04 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 0.00 12 1 -0.18 -0.07 0.06 0.11 -0.05 -0.07 0.17 0.06 -0.09 13 1 0.00 -0.04 0.04 -0.09 -0.18 -0.04 -0.10 -0.29 0.02 14 6 -0.03 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 -0.01 15 6 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.00 16 1 0.26 -0.13 0.04 0.07 -0.02 0.00 -0.23 0.10 -0.04 17 1 -0.21 0.32 0.02 0.10 -0.18 -0.03 0.07 -0.08 -0.01 18 1 -0.15 -0.16 0.03 -0.23 -0.29 0.10 0.13 0.14 -0.04 19 1 0.25 -0.02 -0.04 -0.15 0.03 0.04 -0.16 0.04 0.04 20 1 0.00 0.01 0.00 0.06 -0.01 -0.06 -0.16 -0.03 0.03 21 1 -0.18 0.18 0.03 -0.47 0.08 0.05 0.39 -0.04 -0.02 22 1 -0.04 0.32 0.15 0.00 0.00 -0.02 -0.07 0.33 0.04 23 1 -0.21 -0.41 -0.05 0.11 0.04 -0.09 -0.08 -0.09 0.00 24 1 -0.15 0.05 0.02 0.44 0.09 -0.20 0.43 0.11 -0.22 37 38 39 A A A Frequencies -- 1245.3558 1254.1673 1268.2033 Red. masses -- 1.2674 1.3931 1.3206 Frc consts -- 1.1581 1.2911 1.2514 IR Inten -- 0.6581 21.9701 10.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 2 6 -0.05 0.00 0.05 0.04 -0.03 -0.02 -0.01 0.00 0.00 3 6 -0.01 0.01 -0.08 0.02 0.01 0.03 0.02 0.01 0.00 4 6 0.03 0.01 0.03 0.07 0.00 0.05 0.05 0.00 -0.02 5 6 0.00 -0.01 -0.02 0.01 0.01 -0.05 -0.09 -0.07 0.04 6 6 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.06 0.05 -0.04 7 1 0.68 0.18 0.10 -0.24 -0.05 -0.04 -0.01 0.00 -0.01 8 1 -0.09 0.16 0.04 0.03 -0.19 -0.05 0.11 0.14 0.06 9 1 0.19 -0.09 0.02 -0.19 0.12 -0.07 -0.09 0.03 0.01 10 6 -0.07 -0.02 0.02 0.05 0.02 -0.02 0.02 0.01 0.00 11 6 0.04 -0.01 0.00 0.10 -0.04 -0.01 0.03 -0.01 0.01 12 1 -0.10 0.01 0.07 -0.25 -0.03 0.14 0.23 0.53 0.03 13 1 -0.01 0.02 -0.03 0.02 0.03 0.05 0.07 -0.14 0.19 14 6 0.00 -0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 15 6 0.01 -0.01 0.03 -0.04 0.00 0.00 -0.02 0.00 0.00 16 1 -0.35 0.12 -0.05 -0.56 0.17 -0.09 -0.03 0.02 -0.01 17 1 -0.05 0.10 0.02 -0.16 0.24 0.07 -0.07 0.09 0.02 18 1 0.08 0.11 -0.06 -0.08 -0.06 0.04 -0.02 -0.01 0.01 19 1 -0.20 0.05 0.01 -0.40 0.11 -0.01 -0.07 -0.02 -0.01 20 1 0.33 0.07 -0.03 -0.16 -0.04 0.00 -0.03 0.00 -0.01 21 1 -0.13 -0.13 0.00 -0.07 0.21 0.03 -0.10 0.04 0.01 22 1 0.03 -0.05 0.00 -0.02 0.03 -0.02 0.02 -0.10 0.04 23 1 0.03 -0.04 -0.05 0.01 0.14 0.04 -0.37 -0.25 0.18 24 1 0.06 0.00 -0.03 0.03 -0.06 0.04 -0.01 0.29 -0.41 40 41 42 A A A Frequencies -- 1271.7824 1277.9327 1281.3258 Red. masses -- 1.2936 1.1213 1.1744 Frc consts -- 1.2328 1.0789 1.1360 IR Inten -- 14.4288 9.8385 2.1927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.03 0.02 0.03 0.03 -0.03 0.01 2 6 0.06 -0.09 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 3 6 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.04 0.02 -0.03 4 6 -0.03 0.01 0.00 0.01 -0.02 -0.03 -0.04 0.03 0.04 5 6 0.01 0.00 0.01 0.02 0.01 -0.01 0.01 0.00 0.02 6 6 0.01 -0.02 -0.01 0.00 -0.03 -0.05 0.01 0.01 -0.02 7 1 0.17 0.06 0.02 0.05 0.01 0.01 0.22 0.05 0.07 8 1 0.30 -0.20 -0.04 -0.38 -0.17 -0.06 -0.21 -0.02 -0.01 9 1 -0.08 0.28 -0.41 0.04 -0.01 -0.03 -0.05 0.05 -0.06 10 6 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.04 11 6 -0.03 0.01 0.00 -0.02 0.03 0.03 0.00 -0.02 -0.05 12 1 0.08 -0.02 -0.05 -0.04 -0.06 0.00 0.01 -0.06 -0.01 13 1 0.00 -0.10 0.05 0.21 0.00 0.41 0.09 0.00 0.17 14 6 0.02 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 15 6 0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 16 1 0.03 -0.01 0.00 0.24 -0.06 0.06 -0.27 0.07 -0.08 17 1 0.03 -0.03 -0.02 0.04 -0.05 -0.01 -0.02 0.05 0.00 18 1 0.08 0.09 -0.04 0.01 -0.01 0.00 0.03 0.05 -0.01 19 1 0.14 -0.03 0.02 -0.33 0.08 -0.07 0.59 -0.12 0.10 20 1 0.21 0.02 0.01 0.04 0.00 0.00 -0.53 -0.08 -0.10 21 1 -0.11 0.55 0.16 0.00 0.03 0.01 0.00 0.09 0.01 22 1 0.06 -0.20 0.16 -0.04 -0.03 -0.40 -0.04 0.06 -0.20 23 1 -0.04 0.15 0.10 -0.30 0.24 0.29 -0.12 0.06 0.10 24 1 0.07 0.01 -0.01 -0.03 -0.03 0.04 0.03 -0.01 0.04 43 44 45 A A A Frequencies -- 1285.3588 1296.4887 1302.0026 Red. masses -- 1.1674 1.1132 1.3555 Frc consts -- 1.1364 1.1024 1.3538 IR Inten -- 13.6894 36.3476 12.9164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.05 0.01 -0.02 -0.03 0.08 0.05 2 6 -0.01 -0.02 0.00 0.00 0.03 -0.02 0.12 0.01 -0.05 3 6 0.03 0.01 -0.03 0.02 0.01 -0.03 -0.02 0.01 0.00 4 6 0.02 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.03 -0.01 0.02 6 6 -0.02 -0.01 0.04 0.02 0.01 -0.03 0.01 -0.02 0.03 7 1 0.23 0.06 0.08 0.14 0.03 0.05 0.15 0.04 0.03 8 1 -0.04 0.03 0.01 0.44 0.06 0.02 -0.06 -0.45 -0.10 9 1 0.00 0.14 -0.23 -0.04 -0.10 0.20 -0.21 -0.12 0.38 10 6 -0.01 -0.02 0.05 0.00 -0.01 0.03 -0.03 -0.01 0.00 11 6 -0.01 0.03 0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 12 1 0.03 0.12 0.02 0.00 -0.27 -0.13 0.13 0.11 -0.05 13 1 -0.06 0.16 -0.22 0.03 -0.18 0.20 -0.11 0.01 -0.24 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 16 1 0.23 -0.06 0.07 0.06 -0.02 0.03 0.03 0.00 0.01 17 1 0.01 0.01 0.01 0.02 -0.02 0.00 -0.02 0.07 0.00 18 1 0.03 0.02 0.00 0.00 -0.01 0.01 0.08 0.10 -0.03 19 1 -0.40 0.07 -0.08 -0.21 0.04 -0.03 0.01 -0.01 0.00 20 1 -0.55 -0.08 -0.10 -0.36 -0.04 -0.07 -0.13 -0.03 -0.03 21 1 0.12 0.25 0.07 -0.10 -0.19 -0.09 -0.46 -0.17 -0.12 22 1 -0.03 0.15 0.02 0.08 -0.16 0.34 -0.02 -0.11 -0.25 23 1 0.20 -0.11 -0.17 -0.21 0.05 0.16 0.16 -0.04 -0.09 24 1 -0.06 0.05 -0.08 0.15 -0.17 0.21 0.06 0.07 -0.10 46 47 48 A A A Frequencies -- 1304.3112 1325.0038 1332.7507 Red. masses -- 1.3127 1.4145 1.6359 Frc consts -- 1.3157 1.4631 1.7120 IR Inten -- 12.1532 6.8311 13.3228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.01 0.09 0.04 -0.01 -0.08 0.00 2 6 0.00 0.02 -0.01 -0.10 -0.01 0.00 0.11 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.04 0.00 0.01 4 6 -0.03 0.00 0.02 0.00 0.00 0.02 -0.04 0.01 0.03 5 6 0.11 -0.04 -0.01 0.05 -0.02 -0.04 0.12 -0.02 -0.07 6 6 -0.05 -0.07 -0.01 0.03 0.06 0.02 0.01 0.11 0.01 7 1 0.04 0.01 0.02 -0.03 -0.01 0.02 0.05 0.02 0.00 8 1 0.20 -0.04 -0.03 0.01 -0.37 -0.08 -0.09 0.22 0.08 9 1 0.03 -0.08 0.12 0.26 -0.11 -0.07 -0.25 0.12 0.03 10 6 -0.01 -0.01 0.01 0.01 -0.01 0.03 -0.03 -0.01 -0.01 11 6 -0.02 0.00 -0.01 0.01 -0.02 -0.02 -0.03 0.01 0.00 12 1 -0.22 0.34 0.34 -0.12 0.09 0.11 -0.24 0.01 0.18 13 1 0.10 0.10 0.13 -0.20 -0.36 -0.11 -0.18 -0.45 0.06 14 6 0.00 0.01 0.00 -0.04 0.03 0.01 0.02 0.00 0.00 15 6 0.02 0.00 0.00 0.03 0.02 -0.02 0.01 -0.01 0.00 16 1 0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.04 -0.01 0.01 17 1 0.04 -0.07 -0.01 0.06 -0.14 -0.01 0.03 -0.03 -0.01 18 1 -0.01 -0.03 0.00 -0.10 -0.15 0.05 0.04 0.04 -0.02 19 1 0.07 0.00 0.01 -0.02 0.01 0.01 -0.08 0.04 0.00 20 1 -0.11 -0.01 -0.02 -0.11 -0.01 -0.02 0.05 0.00 0.01 21 1 -0.01 -0.15 -0.06 0.23 0.03 0.02 -0.27 0.07 0.00 22 1 0.03 0.01 0.24 0.11 -0.47 -0.17 -0.11 0.31 -0.05 23 1 0.10 0.41 0.07 -0.05 -0.30 -0.05 -0.15 -0.34 -0.04 24 1 -0.41 0.22 -0.28 -0.18 -0.04 0.03 -0.32 -0.10 0.11 49 50 51 A A A Frequencies -- 1355.7115 1749.8304 1787.7849 Red. masses -- 2.8858 9.9618 9.5832 Frc consts -- 3.1250 17.9714 18.0465 IR Inten -- 0.1358 0.1036 3.1122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.08 0.00 0.02 0.10 0.01 0.05 -0.03 0.00 -0.02 4 6 -0.07 0.00 -0.01 0.10 0.00 0.04 0.54 -0.03 0.30 5 6 0.07 -0.01 -0.02 -0.02 0.01 0.00 -0.06 0.02 -0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.04 0.00 -0.05 0.13 0.01 -0.02 -0.02 -0.01 0.01 8 1 0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.05 -0.02 -0.03 0.00 0.02 0.01 0.00 -0.01 10 6 0.10 0.07 -0.05 -0.04 0.04 -0.08 0.03 0.00 0.02 11 6 -0.09 0.09 0.05 -0.04 -0.05 -0.06 -0.53 0.05 -0.29 12 1 -0.01 0.00 0.03 -0.03 0.01 0.03 -0.14 0.03 0.16 13 1 -0.05 -0.13 0.02 0.00 0.01 0.00 -0.01 0.03 -0.01 14 6 0.18 -0.13 -0.04 -0.04 0.62 -0.02 0.07 -0.09 0.00 15 6 -0.20 -0.11 0.06 -0.10 -0.61 0.07 0.00 0.06 -0.01 16 1 0.04 0.01 0.05 0.14 -0.03 -0.02 0.06 -0.12 -0.25 17 1 -0.24 0.55 0.05 0.23 0.08 -0.10 0.02 -0.13 -0.02 18 1 0.29 0.50 -0.12 0.22 -0.12 -0.08 -0.01 0.02 -0.03 19 1 -0.07 0.03 -0.03 -0.01 0.00 0.04 -0.07 0.16 0.21 20 1 0.04 0.02 0.02 -0.02 0.01 0.04 0.01 0.00 -0.02 21 1 0.15 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.10 -0.02 0.01 0.00 0.00 0.00 0.04 -0.01 0.00 52 53 54 A A A Frequencies -- 1792.0455 2663.4964 2669.0464 Red. masses -- 9.7515 1.0809 1.0810 Frc consts -- 18.4509 4.5180 4.5374 IR Inten -- 4.1184 11.4726 10.3134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 -0.02 0.03 -0.02 -0.01 0.03 2 6 -0.07 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 3 6 0.53 0.05 0.32 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.03 6 6 0.00 0.00 0.00 0.05 -0.02 0.01 -0.04 0.02 -0.01 7 1 0.07 0.07 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.10 -0.40 0.00 0.09 -0.38 9 1 -0.11 0.04 0.10 0.08 0.16 0.09 0.14 0.30 0.17 10 6 -0.53 -0.07 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.12 -0.07 0.17 -0.18 0.11 -0.24 13 1 0.00 0.00 0.00 -0.40 0.16 0.21 0.26 -0.11 -0.14 14 6 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.08 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 0.05 20 1 -0.10 -0.11 0.23 0.00 0.01 -0.03 0.00 0.01 -0.05 21 1 0.07 -0.01 0.00 -0.02 -0.07 0.24 -0.03 -0.12 0.38 22 1 -0.01 -0.02 0.00 0.45 0.11 -0.05 0.26 0.07 -0.03 23 1 0.00 0.00 0.00 -0.23 0.12 -0.36 0.23 -0.12 0.35 24 1 0.00 0.00 0.00 0.00 0.14 0.09 -0.01 -0.23 -0.16 55 56 57 A A A Frequencies -- 2674.2733 2676.3791 2733.9663 Red. masses -- 1.0836 1.0856 1.0598 Frc consts -- 4.5660 4.5817 4.6672 IR Inten -- 47.8129 19.9019 24.4816 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.02 0.01 -0.02 0.01 0.00 0.00 2 6 -0.01 -0.02 -0.05 0.00 -0.01 -0.02 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.03 0.02 0.02 0.05 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.12 -0.38 8 1 0.01 -0.07 0.28 0.00 -0.07 0.27 0.01 0.02 -0.09 9 1 0.20 0.44 0.25 0.08 0.18 0.10 0.13 0.28 0.18 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.11 0.24 -0.25 0.16 -0.34 -0.02 0.01 -0.03 13 1 0.10 -0.04 -0.05 -0.31 0.13 0.17 -0.12 0.05 0.05 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 0.00 0.02 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 19 1 0.00 -0.03 -0.07 0.00 0.04 0.10 0.00 -0.03 -0.06 20 1 0.01 0.02 -0.09 0.00 0.01 -0.03 -0.07 -0.17 0.74 21 1 -0.03 -0.14 0.43 -0.01 -0.05 0.16 0.01 0.06 -0.26 22 1 -0.38 -0.10 0.05 -0.24 -0.06 0.03 -0.08 -0.02 0.02 23 1 -0.01 0.00 -0.01 -0.18 0.10 -0.28 0.07 -0.03 0.09 24 1 0.01 0.28 0.20 -0.02 -0.44 -0.31 0.00 0.04 0.03 58 59 60 A A A Frequencies -- 2735.3672 2736.2027 2742.3404 Red. masses -- 1.0552 1.0539 1.0515 Frc consts -- 4.6519 4.6488 4.6589 IR Inten -- 20.9885 19.6403 16.7376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.02 2 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 0.00 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 0.00 6 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 -0.01 -0.03 7 1 0.00 0.02 -0.05 0.00 0.00 0.00 -0.01 -0.09 0.28 8 1 -0.01 -0.04 0.16 -0.03 -0.09 0.32 -0.03 -0.09 0.35 9 1 0.04 0.08 0.05 0.05 0.10 0.06 0.14 0.30 0.20 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 12 1 0.11 -0.06 0.15 -0.08 0.05 -0.11 -0.10 0.05 -0.14 13 1 0.37 -0.16 -0.17 0.34 -0.14 -0.16 -0.24 0.10 0.11 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 0.01 0.00 16 1 -0.01 -0.15 -0.28 0.01 0.17 0.30 -0.01 -0.10 -0.18 17 1 0.00 0.00 0.00 0.02 0.01 -0.01 -0.06 -0.04 0.02 18 1 0.04 -0.04 -0.01 -0.03 0.02 0.01 0.07 -0.06 -0.01 19 1 -0.01 0.26 0.57 0.01 -0.22 -0.47 0.00 0.04 0.10 20 1 -0.01 -0.04 0.17 0.00 -0.01 0.05 0.02 0.04 -0.16 21 1 0.00 0.01 -0.06 0.00 0.02 -0.07 0.02 0.09 -0.36 22 1 0.21 0.06 -0.04 0.39 0.11 -0.07 0.34 0.09 -0.06 23 1 -0.21 0.11 -0.27 -0.20 0.11 -0.27 0.18 -0.09 0.24 24 1 -0.01 -0.09 -0.08 0.00 -0.02 -0.01 0.02 0.19 0.15 61 62 63 A A A Frequencies -- 2745.1196 2746.5128 2748.1271 Red. masses -- 1.0549 1.0580 1.0668 Frc consts -- 4.6836 4.7022 4.7468 IR Inten -- 17.3022 23.2382 102.7271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 0.01 2 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 7 1 -0.01 -0.10 0.33 0.01 0.06 -0.18 -0.01 -0.04 0.12 8 1 0.01 0.07 -0.26 -0.02 -0.09 0.36 0.01 0.04 -0.15 9 1 0.13 0.27 0.18 -0.03 -0.07 -0.05 0.05 0.10 0.07 10 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.24 -0.12 0.34 0.26 -0.14 0.37 -0.09 0.05 -0.13 13 1 0.06 -0.02 -0.03 -0.19 0.08 0.08 0.07 -0.03 -0.03 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.01 15 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 -0.01 16 1 0.01 0.10 0.19 0.00 0.06 0.11 0.00 -0.02 -0.04 17 1 -0.05 -0.03 0.01 0.24 0.14 -0.07 0.52 0.30 -0.14 18 1 0.08 -0.06 -0.02 -0.21 0.16 0.04 -0.50 0.39 0.10 19 1 0.00 -0.03 -0.07 0.00 0.01 0.03 0.00 0.03 0.07 20 1 0.01 0.03 -0.12 0.00 0.00 0.00 0.01 0.03 -0.13 21 1 0.02 0.11 -0.41 -0.01 -0.04 0.16 0.01 0.05 -0.17 22 1 -0.18 -0.05 0.04 0.27 0.08 -0.05 -0.11 -0.03 0.02 23 1 -0.02 0.01 -0.03 0.19 -0.09 0.26 -0.07 0.03 -0.09 24 1 -0.03 -0.34 -0.27 -0.03 -0.30 -0.24 0.01 0.12 0.09 64 65 66 A A A Frequencies -- 2758.5113 2759.5209 2760.5596 Red. masses -- 1.0766 1.0767 1.0769 Frc consts -- 4.8269 4.8309 4.8355 IR Inten -- 22.7316 165.3423 117.6518 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 -0.01 0.01 3 6 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.03 4 6 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.14 0.45 -0.01 -0.12 0.40 0.02 0.12 -0.40 8 1 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.01 -0.04 9 1 -0.04 -0.08 -0.06 -0.04 -0.09 -0.06 0.03 0.05 0.04 10 6 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.03 11 6 0.00 0.02 0.04 -0.01 -0.02 -0.03 0.00 0.01 0.02 12 1 0.05 -0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 -0.04 0.01 0.02 0.02 -0.01 -0.01 14 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 15 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.04 0.02 0.01 16 1 -0.03 -0.30 -0.54 0.02 0.23 0.42 -0.01 -0.12 -0.22 17 1 0.14 0.08 -0.04 0.37 0.22 -0.10 0.45 0.26 -0.12 18 1 0.03 -0.02 -0.01 0.32 -0.25 -0.06 0.44 -0.34 -0.09 19 1 0.00 -0.17 -0.37 0.00 0.11 0.25 0.00 -0.07 -0.16 20 1 -0.03 -0.08 0.35 -0.02 -0.06 0.27 0.03 0.07 -0.30 21 1 -0.01 -0.04 0.17 -0.01 -0.04 0.16 0.01 0.03 -0.13 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 23 1 0.00 0.00 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.02 24 1 -0.01 -0.12 -0.09 0.01 0.10 0.08 0.00 -0.03 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 939.497671448.387372172.06673 X 1.00000 -0.00012 -0.00059 Y 0.00012 0.99999 0.00376 Z 0.00059 -0.00376 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09219 0.05980 0.03988 Rotational constants (GHZ): 1.92096 1.24603 0.83089 Zero-point vibrational energy 523580.2 (Joules/Mol) 125.13868 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.84 166.11 213.33 225.21 350.71 (Kelvin) 384.35 448.53 485.63 553.26 643.25 661.04 708.51 725.79 956.28 1137.13 1166.29 1233.31 1268.40 1287.66 1338.24 1351.80 1374.54 1387.37 1395.08 1471.72 1512.42 1539.30 1599.93 1610.36 1621.53 1635.50 1687.68 1707.54 1721.47 1740.28 1775.29 1791.79 1804.46 1824.66 1829.81 1838.66 1843.54 1849.34 1865.36 1873.29 1876.61 1906.38 1917.53 1950.56 2517.61 2572.22 2578.35 3832.17 3840.16 3847.68 3850.71 3933.56 3935.58 3936.78 3945.61 3949.61 3951.61 3953.94 3968.88 3970.33 3971.82 Zero-point correction= 0.199421 (Hartree/Particle) Thermal correction to Energy= 0.209132 Thermal correction to Enthalpy= 0.210076 Thermal correction to Gibbs Free Energy= 0.164992 Sum of electronic and zero-point Energies= 0.248985 Sum of electronic and thermal Energies= 0.258696 Sum of electronic and thermal Enthalpies= 0.259640 Sum of electronic and thermal Free Energies= 0.214556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.232 38.216 94.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.593 Rotational 0.889 2.981 29.470 Vibrational 129.455 32.254 24.824 Vibration 1 0.602 1.956 3.640 Vibration 2 0.608 1.937 3.175 Vibration 3 0.618 1.905 2.694 Vibration 4 0.620 1.895 2.591 Vibration 5 0.659 1.773 1.775 Vibration 6 0.672 1.733 1.615 Vibration 7 0.700 1.651 1.353 Vibration 8 0.718 1.601 1.224 Vibration 9 0.753 1.503 1.021 Vibration 10 0.806 1.367 0.805 Vibration 11 0.817 1.340 0.768 Vibration 12 0.848 1.267 0.677 Vibration 13 0.860 1.240 0.647 Q Log10(Q) Ln(Q) Total Bot 0.128512D-75 -75.891055 -174.745612 Total V=0 0.685680D+16 15.836122 36.464017 Vib (Bot) 0.342079D-89 -89.465873 -206.002786 Vib (Bot) 1 0.226047D+01 0.354199 0.815572 Vib (Bot) 2 0.177184D+01 0.248425 0.572019 Vib (Bot) 3 0.136820D+01 0.136148 0.313493 Vib (Bot) 4 0.129293D+01 0.111575 0.256912 Vib (Bot) 5 0.803030D+00 -0.095268 -0.219363 Vib (Bot) 6 0.724504D+00 -0.139959 -0.322268 Vib (Bot) 7 0.605955D+00 -0.217560 -0.500950 Vib (Bot) 8 0.550983D+00 -0.258862 -0.596051 Vib (Bot) 9 0.468699D+00 -0.329106 -0.757795 Vib (Bot) 10 0.384479D+00 -0.415128 -0.955867 Vib (Bot) 11 0.370371D+00 -0.431363 -0.993250 Vib (Bot) 12 0.335988D+00 -0.473676 -1.090679 Vib (Bot) 13 0.324517D+00 -0.488762 -1.125416 Vib (V=0) 0.182517D+03 2.261304 5.206844 Vib (V=0) 1 0.281511D+01 0.449495 1.035000 Vib (V=0) 2 0.234104D+01 0.369408 0.850594 Vib (V=0) 3 0.195669D+01 0.291523 0.671257 Vib (V=0) 4 0.188624D+01 0.275598 0.634587 Vib (V=0) 5 0.144597D+01 0.160159 0.368780 Vib (V=0) 6 0.138029D+01 0.139970 0.322292 Vib (V=0) 7 0.128561D+01 0.109109 0.251232 Vib (V=0) 8 0.124403D+01 0.094831 0.218357 Vib (V=0) 9 0.118533D+01 0.073840 0.170022 Vib (V=0) 10 0.113073D+01 0.053360 0.122866 Vib (V=0) 11 0.112223D+01 0.050083 0.115321 Vib (V=0) 12 0.110240D+01 0.042340 0.097491 Vib (V=0) 13 0.109608D+01 0.039842 0.091740 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610443D+08 7.785645 17.927110 Rotational 0.615422D+06 5.789173 13.330064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008763 -0.000038253 -0.000006245 2 6 -0.000012750 0.000011674 0.000023027 3 6 0.000015579 0.000003466 0.000000752 4 6 0.000017058 0.000033654 0.000006543 5 6 -0.000001438 -0.000052803 -0.000006280 6 6 -0.000000977 0.000030974 -0.000014083 7 1 -0.000003931 0.000002142 -0.000017700 8 1 -0.000003870 -0.000001536 -0.000003094 9 1 0.000004490 0.000003778 -0.000007986 10 6 -0.000013903 0.000010118 0.000031504 11 6 0.000002272 0.000001076 -0.000014410 12 1 -0.000008201 0.000008329 0.000005745 13 1 -0.000001692 -0.000003975 0.000000703 14 6 0.000016420 -0.000001151 0.000002568 15 6 0.000009972 -0.000013748 0.000000534 16 1 -0.000000912 -0.000006928 0.000004328 17 1 -0.000012854 -0.000007371 -0.000002894 18 1 -0.000012782 0.000011434 -0.000000151 19 1 0.000005116 -0.000002805 0.000011208 20 1 -0.000009897 -0.000004514 -0.000012846 21 1 -0.000000625 0.000002055 -0.000000471 22 1 0.000008668 0.000000081 0.000003596 23 1 -0.000008070 -0.000003890 -0.000003809 24 1 0.000003561 0.000018194 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052803 RMS 0.000013122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029288 RMS 0.000006970 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 --- 0.00136 0.00211 0.00299 0.00553 0.00788 Eigenvalues --- 0.01466 0.01763 0.02062 0.02112 0.02147 Eigenvalues --- 0.02752 0.02824 0.03013 0.03063 0.03441 Eigenvalues --- 0.03452 0.03564 0.04153 0.04557 0.05038 Eigenvalues --- 0.06063 0.06492 0.06677 0.07041 0.07420 Eigenvalues --- 0.07602 0.08896 0.09179 0.10021 0.10125 Eigenvalues --- 0.10181 0.10567 0.10595 0.10612 0.11111 Eigenvalues --- 0.11259 0.12076 0.13515 0.13705 0.13960 Eigenvalues --- 0.15839 0.16592 0.25043 0.25241 0.25296 Eigenvalues --- 0.25360 0.25496 0.25527 0.26609 0.26680 Eigenvalues --- 0.26919 0.27154 0.27497 0.27630 0.27709 Eigenvalues --- 0.27863 0.32219 0.35643 0.38192 0.38815 Eigenvalues --- 0.41427 0.43512 0.44305 0.69656 0.73692 Eigenvalues --- 0.76956 Angle between quadratic step and forces= 69.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052125 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92018 0.00003 0.00000 0.00012 0.00012 2.92030 R2 2.90993 -0.00002 0.00000 -0.00009 -0.00009 2.90984 R3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 R4 2.09270 0.00001 0.00000 0.00003 0.00003 2.09273 R5 2.83005 0.00000 0.00000 -0.00001 -0.00001 2.83004 R6 2.09541 0.00001 0.00000 0.00003 0.00003 2.09544 R7 2.09279 0.00000 0.00000 -0.00002 -0.00002 2.09277 R8 2.52864 0.00001 0.00000 0.00004 0.00004 2.52868 R9 2.06480 0.00001 0.00000 0.00009 0.00009 2.06488 R10 2.83068 -0.00001 0.00000 -0.00003 -0.00003 2.83065 R11 2.53021 0.00000 0.00000 -0.00001 -0.00001 2.53020 R12 2.06330 -0.00001 0.00000 -0.00002 -0.00002 2.06329 R13 2.92145 -0.00001 0.00000 0.00007 0.00007 2.92152 R14 2.09138 -0.00001 0.00000 -0.00006 -0.00006 2.09131 R15 2.09413 -0.00001 0.00000 -0.00009 -0.00009 2.09405 R16 2.09138 0.00000 0.00000 -0.00001 -0.00001 2.09137 R17 2.09513 0.00000 0.00000 0.00002 0.00002 2.09515 R18 2.05885 -0.00002 0.00000 -0.00009 -0.00009 2.05876 R19 2.78870 0.00000 0.00000 0.00000 0.00000 2.78871 R20 2.78703 0.00000 0.00000 -0.00004 -0.00004 2.78699 R21 2.05856 0.00001 0.00000 0.00003 0.00003 2.05859 R22 2.53956 0.00000 0.00000 0.00001 0.00001 2.53957 R23 2.05454 0.00002 0.00000 0.00008 0.00008 2.05462 R24 2.05455 0.00002 0.00000 0.00008 0.00008 2.05463 A1 1.99589 0.00000 0.00000 -0.00006 -0.00006 1.99583 A2 1.90912 0.00000 0.00000 -0.00002 -0.00002 1.90910 A3 1.88847 0.00000 0.00000 -0.00001 -0.00001 1.88846 A4 1.92027 0.00000 0.00000 0.00005 0.00005 1.92032 A5 1.90209 0.00000 0.00000 0.00001 0.00001 1.90210 A6 1.84136 0.00000 0.00000 0.00004 0.00004 1.84140 A7 1.91953 0.00000 0.00000 -0.00002 -0.00002 1.91951 A8 1.90871 -0.00001 0.00000 -0.00008 -0.00008 1.90863 A9 1.91775 0.00000 0.00000 0.00003 0.00003 1.91778 A10 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 A11 1.94881 0.00000 0.00000 0.00003 0.00003 1.94883 A12 1.84383 0.00000 0.00000 0.00004 0.00004 1.84387 A13 2.17498 0.00000 0.00000 0.00016 0.00016 2.17514 A14 1.99397 0.00001 0.00000 0.00000 0.00000 1.99397 A15 2.10973 -0.00001 0.00000 -0.00016 -0.00016 2.10957 A16 2.16737 0.00000 0.00000 0.00007 0.00007 2.16744 A17 1.99806 -0.00001 0.00000 -0.00008 -0.00008 1.99799 A18 2.11135 0.00000 0.00000 0.00001 0.00001 2.11136 A19 1.90891 -0.00002 0.00000 -0.00037 -0.00037 1.90855 A20 1.93637 0.00000 0.00000 0.00003 0.00003 1.93640 A21 1.94445 0.00001 0.00000 0.00017 0.00017 1.94462 A22 1.92410 0.00000 0.00000 0.00007 0.00007 1.92417 A23 1.90463 0.00000 0.00000 -0.00004 -0.00004 1.90459 A24 1.84452 0.00000 0.00000 0.00016 0.00016 1.84468 A25 2.00396 0.00000 0.00000 0.00003 0.00003 2.00399 A26 1.90417 0.00000 0.00000 0.00009 0.00009 1.90426 A27 1.91395 0.00000 0.00000 0.00001 0.00001 1.91396 A28 1.89058 0.00000 0.00000 -0.00001 -0.00001 1.89056 A29 1.89701 0.00000 0.00000 -0.00014 -0.00014 1.89687 A30 1.84765 0.00000 0.00000 0.00003 0.00003 1.84768 A31 2.14678 0.00001 0.00000 0.00006 0.00006 2.14684 A32 2.12729 -0.00001 0.00000 -0.00012 -0.00012 2.12717 A33 2.00271 0.00001 0.00000 0.00008 0.00008 2.00279 A34 2.12694 0.00001 0.00000 0.00007 0.00007 2.12701 A35 2.14494 0.00000 0.00000 -0.00003 -0.00003 2.14491 A36 2.00427 0.00000 0.00000 -0.00002 -0.00002 2.00425 A37 2.09673 0.00001 0.00000 0.00022 0.00022 2.09695 A38 2.04106 0.00000 0.00000 -0.00010 -0.00010 2.04097 A39 2.14462 0.00000 0.00000 -0.00013 -0.00013 2.14449 A40 2.09771 0.00000 0.00000 0.00020 0.00019 2.09791 A41 2.03972 0.00000 0.00000 -0.00011 -0.00011 2.03962 A42 2.14522 0.00000 0.00000 -0.00009 -0.00009 2.14513 D1 -1.16689 0.00000 0.00000 0.00001 0.00001 -1.16688 D2 3.00152 0.00000 0.00000 0.00008 0.00008 3.00160 D3 0.98514 0.00000 0.00000 0.00005 0.00005 0.98520 D4 0.99555 0.00000 0.00000 0.00001 0.00001 0.99556 D5 -1.11922 0.00000 0.00000 0.00008 0.00008 -1.11914 D6 -3.13560 0.00000 0.00000 0.00006 0.00006 -3.13554 D7 2.99314 0.00000 0.00000 0.00004 0.00004 2.99318 D8 0.87837 0.00000 0.00000 0.00012 0.00012 0.87848 D9 -1.13801 0.00000 0.00000 0.00009 0.00009 -1.13792 D10 1.85903 0.00001 0.00000 0.00008 0.00008 1.85911 D11 -2.29867 0.00000 0.00000 0.00015 0.00015 -2.29852 D12 -0.28239 0.00001 0.00000 0.00024 0.00024 -0.28215 D13 -0.29743 0.00000 0.00000 0.00012 0.00012 -0.29731 D14 1.82806 0.00000 0.00000 0.00019 0.00019 1.82824 D15 -2.43885 0.00000 0.00000 0.00028 0.00028 -2.43857 D16 -2.30849 0.00000 0.00000 0.00004 0.00004 -2.30846 D17 -0.18301 0.00000 0.00000 0.00010 0.00010 -0.18291 D18 1.83327 0.00000 0.00000 0.00019 0.00019 1.83346 D19 2.00151 0.00000 0.00000 0.00029 0.00029 2.00180 D20 -1.03857 0.00000 0.00000 0.00033 0.00033 -1.03824 D21 -2.17589 0.00000 0.00000 0.00017 0.00017 -2.17572 D22 1.06721 0.00000 0.00000 0.00021 0.00021 1.06742 D23 -0.13223 0.00000 0.00000 0.00024 0.00024 -0.13199 D24 3.11088 0.00000 0.00000 0.00028 0.00028 3.11115 D25 0.18288 0.00000 0.00000 0.00030 0.00030 0.18318 D26 -2.83099 0.00001 0.00000 0.00009 0.00009 -2.83090 D27 -3.06658 0.00000 0.00000 0.00027 0.00027 -3.06631 D28 0.20273 0.00000 0.00000 0.00006 0.00006 0.20280 D29 -1.47051 -0.00001 0.00000 -0.00133 -0.00133 -1.47184 D30 2.68644 0.00000 0.00000 -0.00119 -0.00119 2.68525 D31 0.63656 -0.00002 0.00000 -0.00152 -0.00152 0.63504 D32 1.55034 0.00000 0.00000 -0.00127 -0.00127 1.54907 D33 -0.57589 0.00000 0.00000 -0.00113 -0.00113 -0.57702 D34 -2.62577 -0.00001 0.00000 -0.00146 -0.00146 -2.62723 D35 2.79865 0.00001 0.00000 0.00008 0.00008 2.79872 D36 -0.20913 0.00001 0.00000 -0.00011 -0.00011 -0.20923 D37 -0.21476 0.00000 0.00000 0.00002 0.00002 -0.21473 D38 3.06065 0.00000 0.00000 -0.00016 -0.00016 3.06049 D39 -1.14877 0.00000 0.00000 0.00032 0.00032 -1.14845 D40 3.00156 0.00000 0.00000 0.00020 0.00020 3.00176 D41 1.00174 0.00000 0.00000 0.00025 0.00025 1.00199 D42 0.98483 -0.00001 0.00000 0.00016 0.00016 0.98499 D43 -1.14803 0.00000 0.00000 0.00004 0.00004 -1.14799 D44 3.13533 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HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID 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 Mon Feb 12 11:12:33 2018.