Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3808. 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 27-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_app_TS_wed1.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- app new ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08516 -0.0232 -2.8253 C 0.45782 -0.60398 -1.80191 C 0.66902 -0.26937 -0.35068 C -0.75578 0.20485 0.02598 C -1.44775 0.03025 -1.29815 C -2.01396 1.00828 -2.00602 H 1.82976 0.75565 -2.67085 H 0.8848 -0.30463 -3.85579 H -0.28248 -1.38005 -2.00644 H 1.43237 0.5043 -0.19478 H 0.97456 -1.139 0.24913 H -1.18951 -0.41874 0.82122 H -0.77951 1.24048 0.38995 H -1.46315 -0.98709 -1.69431 H -2.49505 0.82028 -2.96229 H -2.0224 2.03776 -1.65249 ---- app2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77318 0.21064 0.03058 C -1.46516 0.03605 -1.29355 C -2.03136 1.01407 -2.00142 C 1.06776 -0.0174 -2.8207 C 0.44042 -0.59818 -1.79731 C 0.65161 -0.26357 -0.34608 H -0.79691 1.24627 0.39455 H -1.20692 -0.41295 0.82582 H -1.48056 -0.98129 -1.68971 H -2.03981 2.04355 -1.64789 H -2.51245 0.82607 -2.95769 H 0.86739 -0.29884 -3.85118 H 1.81236 0.76144 -2.66625 H -0.29988 -1.37426 -2.00183 H 0.95715 -1.13321 0.25373 H 1.41496 0.5101 -0.19018 Iteration 1 RMS(Cart)= 0.09441396 RMS(Int)= 0.90989011 Iteration 2 RMS(Cart)= 0.05302898 RMS(Int)= 0.90418391 Iteration 3 RMS(Cart)= 0.04849366 RMS(Int)= 0.90235202 Iteration 4 RMS(Cart)= 0.04415883 RMS(Int)= 0.90316090 Iteration 5 RMS(Cart)= 0.03922825 RMS(Int)= 0.90594479 Iteration 6 RMS(Cart)= 0.03519776 RMS(Int)= 0.91009426 Iteration 7 RMS(Cart)= 0.03335041 RMS(Int)= 0.91345198 Iteration 8 RMS(Cart)= 0.01813521 RMS(Int)= 0.91573265 Iteration 9 RMS(Cart)= 0.00221873 RMS(Int)= 0.91664403 Iteration 10 RMS(Cart)= 0.00094926 RMS(Int)= 0.91699441 Iteration 11 RMS(Cart)= 0.00047022 RMS(Int)= 0.91713454 Iteration 12 RMS(Cart)= 0.00026298 RMS(Int)= 0.91719437 Iteration 13 RMS(Cart)= 0.00015848 RMS(Int)= 0.91722205 Iteration 14 RMS(Cart)= 0.00009877 RMS(Int)= 0.91723600 Iteration 15 RMS(Cart)= 0.00006238 RMS(Int)= 0.91724357 Iteration 16 RMS(Cart)= 0.00003959 RMS(Int)= 0.91724793 Iteration 17 RMS(Cart)= 0.00002518 RMS(Int)= 0.91725054 Iteration 18 RMS(Cart)= 0.00001602 RMS(Int)= 0.91725215 Iteration 19 RMS(Cart)= 0.00001020 RMS(Int)= 0.91725315 Iteration 20 RMS(Cart)= 0.00000649 RMS(Int)= 0.91725378 Iteration 21 RMS(Cart)= 0.00000414 RMS(Int)= 0.91725418 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91725443 Iteration 23 RMS(Cart)= 0.00000168 RMS(Int)= 0.91725459 Iteration 24 RMS(Cart)= 0.00000107 RMS(Int)= 0.91725469 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91725476 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91725480 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91725483 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91725484 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91725485 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91725486 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91725486 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91725487 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91725487 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91725487 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6750 0.1613 0.1551 0.9614 2 6.3636 4.6810 -1.7190 -1.6826 0.9788 3 2.0570 2.0660 0.0089 0.0089 4 2.0539 2.0660 0.0122 0.0122 1.0000 5 2.8425 2.6869 -0.1613 -0.1556 0.9646 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6082 1.7190 1.6826 0.9788 8 2.0749 2.0660 -0.0089 -0.0089 9 2.0782 2.0660 -0.0122 -0.0122 1.0000 10 2.8425 2.6869 -0.1613 -0.1556 0.9646 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0749 2.0660 -0.0089 -0.0089 13 2.5199 2.6750 0.1613 0.1551 0.9614 14 2.0633 2.0633 0.0000 0.0000 15 2.0539 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0660 0.0089 0.0089 17 1.0630 1.3988 0.3412 0.3359 0.9844 18 2.1230 2.0944 -0.0750 -0.0285 0.3802 19 2.1272 2.1217 -0.0783 -0.0055 0.0703 20 1.9561 1.8690 0.0074 -0.0871 21 1.7116 1.7315 0.1165 0.0199 0.1707 22 2.0330 2.0221 -0.0858 -0.0108 0.1265 23 2.1864 2.1876 0.0000 0.0012 24 2.0769 2.0484 -0.0286 -0.0286 0.9992 25 2.0198 2.0472 0.0286 0.0274 0.9603 26 1.7453 1.4134 -0.3412 -0.3320 0.9730 27 1.9729 2.0674 0.0750 0.0945 1.2590 28 1.9707 2.0943 0.0783 0.1236 1.5796 29 1.9708 2.0457 -0.0074 0.0749 30 1.9447 1.8978 -0.1165 -0.0469 0.4021 31 1.8615 1.8987 0.0858 0.0372 0.4339 32 1.7453 1.4134 -0.3412 -0.3320 0.9730 33 1.9447 1.8978 -0.1165 -0.0469 0.4021 34 1.9708 2.0457 -0.0074 0.0749 35 1.9707 2.0943 0.0783 0.1236 1.5796 36 1.9729 2.0674 0.0750 0.0945 1.2590 37 1.8615 1.8987 0.0858 0.0372 0.4339 38 2.1864 2.1876 0.0000 0.0012 39 2.0198 2.0472 0.0286 0.0274 0.9603 40 2.0769 2.0484 -0.0286 -0.0286 0.9992 41 1.0630 1.3988 0.3412 0.3359 0.9844 42 1.7116 1.7315 0.1165 0.0199 0.1707 43 1.9561 1.8690 0.0074 -0.0871 44 2.1272 2.1217 -0.0783 -0.0055 0.0703 45 2.1230 2.0944 -0.0750 -0.0285 0.3802 46 2.0330 2.0221 -0.0858 -0.0108 0.1265 47 -1.7216 -1.8947 -0.1750 -0.1731 0.9891 48 1.4066 1.2433 -0.1748 -0.1633 0.9341 49 0.0123 -0.0773 0.0080 -0.0896 50 3.1404 3.0607 -3.1334 -0.0798 0.0255 51 -3.1347 2.7337 2.6391 5.8685 2.2237 52 -0.0066 -0.4115 -0.5023 -0.4049 0.8061 53 0.0000 0.0000 0.0000 0.0000 54 -2.1313 -2.1061 0.0220 0.0252 1.1452 55 2.0065 2.0687 0.0474 0.0622 1.3114 56 -2.0065 -2.0687 -0.0474 -0.0622 1.3114 57 2.1454 2.1084 -0.0254 -0.0370 1.4552 58 0.0000 0.0000 0.0000 0.0000 59 2.1313 2.1061 -0.0220 -0.0252 1.1452 60 0.0000 0.0000 0.0000 0.0000 61 -2.1454 -2.1084 0.0254 0.0370 1.4552 62 2.0716 1.9018 -0.1750 -0.1698 0.9703 63 -0.0283 -0.1253 0.0080 -0.0970 64 -2.1434 -2.5228 2.6391 -0.3793 -0.1437 65 -1.0570 -1.2362 -0.1748 -0.1792 1.0253 66 3.1264 3.0200 -3.1334 -0.1064 0.0340 67 1.0112 0.6224 -0.5023 -0.3888 0.7740 68 0.0000 0.0000 0.0000 0.0000 69 2.0873 2.0722 0.0220 -0.0151 -0.6853 70 -2.1013 -2.0497 0.0474 0.0517 1.0900 71 2.1013 2.0497 -0.0474 -0.0517 1.0900 72 -2.0946 -2.1613 -0.0254 -0.0667 2.6269 73 0.0000 0.0000 0.0000 0.0000 74 -2.0873 -2.0722 -0.0220 0.0151 -0.6853 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1613 0.0254 0.0667 2.6269 77 -2.0716 -1.9018 0.1750 0.1698 0.9703 78 1.0570 1.2362 0.1748 0.1792 1.0253 79 2.1434 2.5228 -2.6391 0.3793 -0.1437 80 -1.0112 -0.6224 0.5023 0.3888 0.7740 81 0.0283 0.1253 -0.0080 0.0970 82 -3.1264 -3.0200 3.1334 0.1064 0.0340 83 1.7216 1.8947 0.1750 0.1731 0.9891 84 3.1347 -2.7337 -2.6391 -5.8685 2.2237 85 -0.0123 0.0773 -0.0080 0.0896 86 -1.4066 -1.2433 0.1748 0.1633 0.9341 87 0.0066 0.4115 0.5023 0.4049 0.8061 88 -3.1404 -3.0607 3.1334 0.0798 0.0255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4771 3.3674 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,8) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4385 1.5482 3.3674 estimate D2E/DX2 ! ! R8 R(3,10) 1.0933 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,11) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(4,13) 1.0933 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0933 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1478 60.904 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0027 121.6374 113.0377 estimate D2E/DX2 ! ! A3 A(2,1,8) 121.5648 121.88 112.9114 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.0863 112.077 112.9205 estimate D2E/DX2 ! ! A5 A(6,1,8) 99.2064 98.0668 111.4211 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.8603 116.4819 106.655 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3418 125.2742 125.2742 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.3621 118.9981 115.7236 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.2958 115.7236 118.9981 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.9793 100.0 60.904 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.4511 113.0377 121.6374 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.995 112.9114 121.88 estimate D2E/DX2 ! ! A13 A(4,3,10) 117.2112 112.9205 112.077 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.7359 111.4211 98.0668 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.787 106.655 116.4819 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.9793 100.0 60.904 estimate D2E/DX2 ! ! A17 A(3,4,12) 108.7359 111.4211 98.0668 estimate D2E/DX2 ! ! A18 A(3,4,13) 117.2112 112.9205 112.077 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.995 112.9114 121.88 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.4511 113.0377 121.6374 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.787 106.655 116.4819 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3418 125.2742 125.2742 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.2958 115.7236 118.9981 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3621 118.9981 115.7236 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1478 60.904 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 99.2064 98.0668 111.4211 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.0863 112.077 112.9205 estimate D2E/DX2 ! ! A28 A(5,6,15) 121.5648 121.88 112.9114 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.0027 121.6374 113.0377 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.8603 116.4819 106.655 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -108.5568 -98.6403 -118.6917 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 71.2355 80.5896 60.5607 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -4.4297 0.7032 1.6209 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 175.3626 179.9331 -179.1267 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 156.6311 -179.6074 122.8095 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -23.5766 -0.3775 -57.9381 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -120.6693 -122.1125 -119.5922 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 118.5273 114.966 120.3974 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.5273 -114.966 -120.3974 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 120.8033 122.9215 120.0103 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 120.6693 122.1125 119.5922 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -120.8033 -122.9215 -120.0103 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 108.9637 118.6917 98.6403 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -7.177 -1.6209 -0.7032 estimate D2E/DX2 ! ! D18 D(1,2,3,11) -144.5441 -122.8095 179.6074 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -70.8288 -60.5607 -80.5896 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 173.0305 179.1267 -179.9331 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 35.6634 57.9381 0.3775 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 118.7287 119.5922 122.1125 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -117.4372 -120.3974 -114.966 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 117.4372 120.3974 114.966 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -123.8341 -120.0103 -122.9215 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -118.7287 -119.5922 -122.1125 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 123.8341 120.0103 122.9215 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -108.9637 -118.6917 -98.6403 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 70.8288 60.5607 80.5896 estimate D2E/DX2 ! ! D33 D(12,4,5,6) 144.5441 122.8095 -179.6074 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -35.6634 -57.9381 -0.3775 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 7.177 1.6209 0.7032 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -173.0305 -179.1267 179.9331 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 108.5568 98.6403 118.6917 estimate D2E/DX2 ! ! D38 D(4,5,6,15) -156.6311 179.6074 -122.8095 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 4.4297 -0.7032 -1.6209 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -71.2355 -80.5896 -60.5607 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 23.5766 0.3775 57.9381 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -175.3626 -179.9331 179.1267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681461 0.210420 -2.816693 2 6 0 0.444549 -0.608333 -1.686515 3 6 0 1.070921 -0.461316 -0.418540 4 6 0 -1.173298 0.285624 0.174741 5 6 0 -1.389324 0.002032 -1.201713 6 6 0 -1.598232 0.969167 -2.214034 7 1 0 1.341117 1.078338 -2.734361 8 1 0 0.484979 -0.144618 -3.831887 9 1 0 -0.280791 -1.417082 -1.795912 10 1 0 1.882049 0.264939 -0.319389 11 1 0 1.315397 -1.345564 0.176114 12 1 0 -1.575199 -0.383492 0.940270 13 1 0 -1.282329 1.318134 0.517145 14 1 0 -1.390925 -1.047598 -1.502437 15 1 0 -2.116671 0.721285 -3.144116 16 1 0 -1.529809 2.033864 -1.975404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415551 0.000000 3 C 2.520723 1.421871 0.000000 4 C 3.520577 2.623139 2.438528 0.000000 5 C 2.634338 1.992653 2.623139 1.421871 0.000000 6 C 2.477074 2.634338 3.520577 2.520723 1.415551 7 H 1.093254 2.178686 2.794023 3.926009 3.311004 8 H 1.093287 2.195288 3.477724 4.357529 3.233006 9 H 2.148648 1.091861 2.153548 2.753044 1.896260 10 H 2.771446 2.167497 1.093254 3.095115 3.398455 11 H 3.432179 2.184324 1.093287 2.975630 3.321135 12 H 4.422671 3.321135 2.975630 1.093287 2.184324 13 H 4.024671 3.398455 3.095115 1.093254 2.167497 14 H 2.757655 1.896260 2.753044 2.153548 1.091861 15 H 2.863169 3.233007 4.357529 3.477724 2.195288 16 H 2.987044 3.311004 3.926009 2.794023 2.178686 6 7 8 9 10 6 C 0.000000 7 H 2.987044 0.000000 8 H 2.863169 1.852878 0.000000 9 H 2.757655 3.120640 2.520072 0.000000 10 H 4.024671 2.605056 3.802261 3.112426 0.000000 11 H 4.422671 3.787720 4.265670 2.538073 1.777734 12 H 3.432179 4.913731 5.203353 3.198515 3.736278 13 H 2.771446 4.184765 4.917022 3.719505 3.438357 14 H 2.148648 3.674410 3.124216 1.206252 3.719505 15 H 1.093287 3.500240 2.826907 3.124216 4.917022 16 H 1.093254 3.119497 3.500240 3.674410 4.184765 11 12 13 14 15 11 H 0.000000 12 H 3.140870 0.000000 13 H 3.736278 1.777734 0.000000 14 H 3.198515 2.538073 3.112426 0.000000 15 H 5.203353 4.265670 3.802261 2.520072 0.000000 16 H 4.913731 3.787720 2.605056 3.120640 1.852878 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718532 1.047288 1.238537 2 6 0 0.373484 0.179752 0.996326 3 6 0 0.373484 -1.224533 1.219264 4 6 0 0.373484 -1.224533 -1.219264 5 6 0 0.373484 0.179752 -0.996326 6 6 0 -0.718532 1.047288 -1.238537 7 1 0 -1.680405 0.638843 1.559748 8 1 0 -0.572151 2.116519 1.413453 9 1 0 1.289957 0.624310 0.603126 10 1 0 -0.489413 -1.672527 1.719179 11 1 0 1.281391 -1.722189 1.570435 12 1 0 1.281391 -1.722189 -1.570435 13 1 0 -0.489413 -1.672527 -1.719179 14 1 0 1.289957 0.624310 -0.603126 15 1 0 -0.572151 2.116519 -1.413453 16 1 0 -1.680405 0.638843 -1.559748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2856333 3.7866177 2.3152770 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5043359700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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") (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.410929699 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0025 ********************************************************************** 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") 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") (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 -- -11.17945 -11.17859 -11.17848 -11.17777 -11.17581 Alpha occ. eigenvalues -- -11.17494 -1.10932 -1.01582 -0.92379 -0.87929 Alpha occ. eigenvalues -- -0.82588 -0.71032 -0.66477 -0.60736 -0.60324 Alpha occ. eigenvalues -- -0.56702 -0.54281 -0.53081 -0.51111 -0.48712 Alpha occ. eigenvalues -- -0.43989 -0.26557 -0.25422 Alpha virt. eigenvalues -- 0.09284 0.11014 0.23610 0.29125 0.30385 Alpha virt. eigenvalues -- 0.31690 0.34747 0.34796 0.35534 0.35724 Alpha virt. eigenvalues -- 0.36963 0.39223 0.49004 0.50371 0.54013 Alpha virt. eigenvalues -- 0.58135 0.62252 0.83018 0.86548 0.94704 Alpha virt. eigenvalues -- 0.97191 0.97900 1.02575 1.02839 1.03978 Alpha virt. eigenvalues -- 1.05796 1.05953 1.10865 1.15437 1.21389 Alpha virt. eigenvalues -- 1.21398 1.25341 1.27509 1.30757 1.30983 Alpha virt. eigenvalues -- 1.34697 1.34784 1.35585 1.36004 1.37081 Alpha virt. eigenvalues -- 1.43264 1.45650 1.59801 1.62252 1.67218 Alpha virt. eigenvalues -- 1.77108 1.82356 2.06205 2.10953 2.31614 Alpha virt. eigenvalues -- 2.94953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271187 0.495381 -0.070729 -0.003598 -0.056151 -0.005657 2 C 0.495381 5.861841 0.432475 -0.054287 -0.506591 -0.056151 3 C -0.070729 0.432475 5.249058 0.074839 -0.054287 -0.003598 4 C -0.003598 -0.054287 0.074839 5.249058 0.432475 -0.070729 5 C -0.056151 -0.506591 -0.054287 0.432475 5.861841 0.495381 6 C -0.005657 -0.056151 -0.003598 -0.070729 0.495381 5.271187 7 H 0.393141 -0.051679 0.000591 0.000133 0.000984 -0.000904 8 H 0.389402 -0.047050 0.001757 -0.000027 0.000844 -0.000647 9 H -0.045467 0.423778 -0.045080 0.003008 -0.054585 0.001744 10 H -0.000226 -0.052867 0.391244 -0.000154 0.001131 0.000103 11 H 0.002009 -0.047759 0.387854 -0.001729 0.000581 -0.000011 12 H -0.000011 0.000581 -0.001729 0.387854 -0.047759 0.002009 13 H 0.000103 0.001131 -0.000154 0.391244 -0.052867 -0.000226 14 H 0.001744 -0.054585 0.003008 -0.045080 0.423778 -0.045467 15 H -0.000647 0.000844 -0.000027 0.001757 -0.047050 0.389402 16 H -0.000904 0.000984 0.000133 0.000591 -0.051679 0.393141 7 8 9 10 11 12 1 C 0.393141 0.389402 -0.045467 -0.000226 0.002009 -0.000011 2 C -0.051679 -0.047050 0.423778 -0.052867 -0.047759 0.000581 3 C 0.000591 0.001757 -0.045080 0.391244 0.387854 -0.001729 4 C 0.000133 -0.000027 0.003008 -0.000154 -0.001729 0.387854 5 C 0.000984 0.000844 -0.054585 0.001131 0.000581 -0.047759 6 C -0.000904 -0.000647 0.001744 0.000103 -0.000011 0.002009 7 H 0.466374 -0.022381 0.001982 0.001592 -0.000010 0.000001 8 H -0.022381 0.463166 -0.000759 0.000027 -0.000049 0.000000 9 H 0.001982 -0.000759 0.505540 0.002257 -0.002141 0.000157 10 H 0.001592 0.000027 0.002257 0.486198 -0.032485 0.000011 11 H -0.000010 -0.000049 -0.002141 -0.032485 0.482619 -0.000108 12 H 0.000001 0.000000 0.000157 0.000011 -0.000108 0.482619 13 H -0.000015 0.000001 -0.000117 -0.000137 0.000011 -0.032485 14 H -0.000098 0.000117 -0.030706 -0.000117 0.000157 -0.002141 15 H 0.000005 -0.000067 0.000117 0.000001 0.000000 -0.000049 16 H -0.000165 0.000005 -0.000098 -0.000015 0.000001 -0.000010 13 14 15 16 1 C 0.000103 0.001744 -0.000647 -0.000904 2 C 0.001131 -0.054585 0.000844 0.000984 3 C -0.000154 0.003008 -0.000027 0.000133 4 C 0.391244 -0.045080 0.001757 0.000591 5 C -0.052867 0.423778 -0.047050 -0.051679 6 C -0.000226 -0.045467 0.389402 0.393141 7 H -0.000015 -0.000098 0.000005 -0.000165 8 H 0.000001 0.000117 -0.000067 0.000005 9 H -0.000117 -0.030706 0.000117 -0.000098 10 H -0.000137 -0.000117 0.000001 -0.000015 11 H 0.000011 0.000157 0.000000 0.000001 12 H -0.032485 -0.002141 -0.000049 -0.000010 13 H 0.486198 0.002257 0.000027 0.001592 14 H 0.002257 0.505540 -0.000759 0.001982 15 H 0.000027 -0.000759 0.463166 -0.022381 16 H 0.001592 0.001982 -0.022381 0.466374 Mulliken charges: 1 1 C -0.369577 2 C -0.346045 3 C -0.365356 4 C -0.365356 5 C -0.346045 6 C -0.369577 7 H 0.210448 8 H 0.215661 9 H 0.240371 10 H 0.203436 11 H 0.211062 12 H 0.211062 13 H 0.203436 14 H 0.240371 15 H 0.215661 16 H 0.210448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056532 2 C -0.105674 3 C 0.049142 4 C 0.049142 5 C -0.105674 6 C 0.056532 Electronic spatial extent (au): = 605.2950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1830 Y= 0.4989 Z= 0.0000 Tot= 0.5314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7830 YY= -37.4126 ZZ= -42.7483 XY= -0.2087 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1983 YY= 1.5687 ZZ= -3.7670 XY= -0.2087 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2865 YYY= 6.6206 ZZZ= 0.0000 XYY= 0.6132 XXY= -1.1505 XXZ= 0.0000 XZZ= -4.6462 YZZ= -5.6256 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2587 YYYY= -291.6669 ZZZZ= -427.3064 XXXY= 48.7029 XXXZ= 0.0000 YYYX= 46.4608 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1251 XXZZ= -82.8596 YYZZ= -100.7545 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.3299 N-N= 2.265043359700D+02 E-N=-9.906519400938D+02 KE= 2.308281843901D+02 Symmetry A' KE= 1.149083075197D+02 Symmetry A" KE= 1.159198768704D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013547534 -0.033366434 0.041439617 2 6 0.153603563 -0.025677737 -0.061062246 3 6 0.001653639 -0.001239947 -0.027427087 4 6 -0.014128952 0.004012948 -0.023254808 5 6 -0.148417539 0.074843482 0.018779935 6 6 -0.009656204 -0.025643569 0.047573748 7 1 -0.009602969 -0.010866997 0.001373417 8 1 -0.009906674 0.006828324 0.016184215 9 1 0.076437198 -0.008333658 -0.015478456 10 1 -0.017786905 0.002844196 -0.002063047 11 1 -0.022806408 0.008192731 -0.001909681 12 1 0.019590764 -0.005918255 -0.013117781 13 1 0.013023211 -0.007410287 -0.010207997 14 1 -0.064674891 0.038632462 0.021825882 15 1 0.017972269 -0.002450582 0.008814148 16 1 0.001152363 -0.014446677 -0.001469859 ------------------------------------------------------------------- Cartesian Forces: Max 0.153603563 RMS 0.040539488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112932442 RMS 0.036817900 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01763 0.01841 0.01841 0.03172 Eigenvalues --- 0.03229 0.03670 0.03846 0.04855 0.04870 Eigenvalues --- 0.05066 0.05088 0.05175 0.05973 0.07413 Eigenvalues --- 0.07463 0.07725 0.08236 0.08394 0.08839 Eigenvalues --- 0.08845 0.10061 0.10231 0.12582 0.15996 Eigenvalues --- 0.16000 0.17472 0.21943 0.34433 0.34435 Eigenvalues --- 0.34435 0.34435 0.34439 0.34439 0.34439 Eigenvalues --- 0.34439 0.34598 0.34598 0.38114 0.40750 Eigenvalues --- 0.41719 0.428871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D26 D11 1 0.23041 0.22314 0.22220 0.22220 0.22139 D15 D14 D29 D24 D25 1 0.22139 0.21963 0.21398 0.20118 0.20118 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05468 -0.05468 0.01903 0.05088 2 R2 -0.58257 0.58257 0.00000 0.01763 3 R3 0.00303 -0.00303 0.00000 0.01841 4 R4 0.00412 -0.00412 -0.03469 0.01841 5 R5 -0.05468 0.05468 0.06993 0.03172 6 R6 0.00000 0.00000 0.00000 0.03229 7 R7 0.58257 -0.58257 0.00000 0.03670 8 R8 -0.00303 0.00303 0.07086 0.03846 9 R9 -0.00412 0.00412 0.00207 0.04855 10 R10 -0.05468 0.05468 0.00000 0.04870 11 R11 -0.00412 0.00412 0.00000 0.05066 12 R12 -0.00303 0.00303 0.00000 0.00732 13 R13 0.05468 -0.05468 -0.00613 0.05175 14 R14 0.00000 0.00000 0.00141 0.05973 15 R15 0.00412 -0.00412 0.00000 0.07413 16 R16 0.00303 -0.00303 0.01020 0.07463 17 A1 0.11369 -0.11369 0.01337 0.07725 18 A2 -0.01320 0.01320 0.00000 0.08236 19 A3 -0.01401 0.01401 0.00073 0.08394 20 A4 -0.00590 0.00590 0.00000 0.08839 21 A5 0.03497 -0.03497 0.00072 0.08845 22 A6 -0.01878 0.01878 0.00000 0.10061 23 A7 0.00038 -0.00038 -0.08366 0.10231 24 A8 -0.00983 0.00983 0.00000 0.12582 25 A9 0.00945 -0.00945 0.00087 0.15996 26 A10 -0.11338 0.11338 0.00000 0.16000 27 A11 0.03431 -0.03431 0.00000 0.17472 28 A12 0.03648 -0.03648 0.06610 0.21943 29 A13 0.00324 -0.00324 0.00167 0.34433 30 A14 -0.03815 0.03815 0.00000 0.34435 31 A15 0.03167 -0.03167 -0.01412 0.34435 32 A16 -0.11338 0.11338 0.00000 0.34435 33 A17 -0.03815 0.03815 0.00095 0.34439 34 A18 0.00324 -0.00324 0.00000 0.34439 35 A19 0.03648 -0.03648 -0.01291 0.34439 36 A20 0.03431 -0.03431 0.00000 0.34439 37 A21 0.03167 -0.03167 0.00000 0.34598 38 A22 0.00038 -0.00038 -0.03044 0.34598 39 A23 0.00945 -0.00945 0.00000 0.38114 40 A24 -0.00983 0.00983 0.00000 0.40750 41 A25 0.11369 -0.11369 -0.01934 0.41719 42 A26 0.03497 -0.03497 -0.07245 0.42887 43 A27 -0.00590 0.00590 0.000001000.00000 44 A28 -0.01401 0.01401 0.000001000.00000 45 A29 -0.01320 0.01320 0.000001000.00000 46 A30 -0.01878 0.01878 0.000001000.00000 47 D1 -0.05546 0.05546 0.000001000.00000 48 D2 -0.05515 0.05515 0.000001000.00000 49 D3 0.00090 -0.00090 0.000001000.00000 50 D4 0.00121 -0.00121 0.000001000.00000 51 D5 -0.16687 0.16687 0.000001000.00000 52 D6 -0.16656 0.16656 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00826 -0.00826 0.000001000.00000 55 D9 0.01541 -0.01541 0.000001000.00000 56 D10 -0.01541 0.01541 0.000001000.00000 57 D11 -0.00715 0.00715 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00826 0.00826 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00715 -0.00715 0.000001000.00000 62 D16 -0.05566 0.05566 0.000001000.00000 63 D17 -0.00282 0.00282 0.000001000.00000 64 D18 -0.16244 0.16244 0.000001000.00000 65 D19 -0.05593 0.05593 0.000001000.00000 66 D20 -0.00309 0.00309 0.000001000.00000 67 D21 -0.16271 0.16271 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00435 -0.00435 0.000001000.00000 70 D24 0.01735 -0.01735 0.000001000.00000 71 D25 -0.01735 0.01735 0.000001000.00000 72 D26 -0.01301 0.01301 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00435 0.00435 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01301 -0.01301 0.000001000.00000 77 D31 0.05566 -0.05566 0.000001000.00000 78 D32 0.05593 -0.05593 0.000001000.00000 79 D33 0.16244 -0.16244 0.000001000.00000 80 D34 0.16271 -0.16271 0.000001000.00000 81 D35 0.00282 -0.00282 0.000001000.00000 82 D36 0.00309 -0.00309 0.000001000.00000 83 D37 0.05546 -0.05546 0.000001000.00000 84 D38 0.16687 -0.16687 0.000001000.00000 85 D39 -0.00090 0.00090 0.000001000.00000 86 D40 0.05515 -0.05515 0.000001000.00000 87 D41 0.16656 -0.16656 0.000001000.00000 88 D42 -0.00121 0.00121 0.000001000.00000 RFO step: Lambda0=5.721311622D-02 Lambda=-1.27053366D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03527594 RMS(Int)= 0.00317611 Iteration 2 RMS(Cart)= 0.00445865 RMS(Int)= 0.00025419 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025418 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67500 -0.08906 0.00000 0.00962 0.00963 2.68464 R2 4.68099 0.11293 0.00000 -0.16185 -0.16193 4.51907 R3 2.06595 -0.01432 0.00000 -0.00068 -0.00068 2.06527 R4 2.06601 -0.01547 0.00000 -0.00044 -0.00044 2.06557 R5 2.68695 -0.05798 0.00000 -0.02453 -0.02454 2.66240 R6 2.06332 -0.04305 0.00000 -0.00512 -0.00512 2.05820 R7 4.60815 0.08824 0.00000 0.23021 0.23029 4.83844 R8 2.06595 -0.01149 0.00000 -0.00240 -0.00240 2.06355 R9 2.06601 -0.01276 0.00000 -0.00292 -0.00292 2.06309 R10 2.68695 -0.05798 0.00000 -0.02453 -0.02454 2.66240 R11 2.06601 -0.01276 0.00000 -0.00292 -0.00292 2.06309 R12 2.06595 -0.01149 0.00000 -0.00240 -0.00240 2.06355 R13 2.67500 -0.08906 0.00000 0.00962 0.00963 2.68464 R14 2.06332 -0.04305 0.00000 -0.00512 -0.00512 2.05820 R15 2.06601 -0.01547 0.00000 -0.00044 -0.00044 2.06557 R16 2.06595 -0.01432 0.00000 -0.00068 -0.00068 2.06527 A1 1.39884 0.04248 0.00000 0.04989 0.04978 1.44862 A2 2.09444 -0.00631 0.00000 -0.00561 -0.00580 2.08864 A3 2.12171 -0.00344 0.00000 -0.00581 -0.00695 2.11476 A4 1.86901 -0.05314 0.00000 -0.01408 -0.01409 1.85492 A5 1.73148 0.01526 0.00000 0.01572 0.01606 1.74754 A6 2.02214 0.00760 0.00000 -0.00531 -0.00557 2.01657 A7 2.18763 0.06078 0.00000 0.00847 0.00849 2.19611 A8 2.04835 -0.03116 0.00000 -0.00768 -0.00770 2.04066 A9 2.04720 -0.02969 0.00000 -0.00081 -0.00083 2.04637 A10 1.41335 0.04916 0.00000 -0.02639 -0.02646 1.38690 A11 2.06736 -0.01346 0.00000 0.00886 0.00838 2.07575 A12 2.09431 -0.00994 0.00000 0.01053 0.01007 2.10438 A13 2.04572 -0.05680 0.00000 -0.01209 -0.01194 2.03378 A14 1.89780 0.01094 0.00000 -0.01066 -0.01055 1.88725 A15 1.89869 0.01845 0.00000 0.01416 0.01382 1.91251 A16 1.41335 0.04916 0.00000 -0.02639 -0.02646 1.38690 A17 1.89780 0.01094 0.00000 -0.01066 -0.01055 1.88725 A18 2.04572 -0.05680 0.00000 -0.01209 -0.01194 2.03378 A19 2.09431 -0.00994 0.00000 0.01053 0.01007 2.10438 A20 2.06736 -0.01346 0.00000 0.00886 0.00838 2.07575 A21 1.89869 0.01845 0.00000 0.01416 0.01382 1.91251 A22 2.18763 0.06078 0.00000 0.00847 0.00849 2.19611 A23 2.04720 -0.02969 0.00000 -0.00081 -0.00083 2.04637 A24 2.04835 -0.03116 0.00000 -0.00768 -0.00770 2.04066 A25 1.39884 0.04248 0.00000 0.04989 0.04978 1.44862 A26 1.73148 0.01526 0.00000 0.01572 0.01606 1.74754 A27 1.86901 -0.05314 0.00000 -0.01408 -0.01409 1.85492 A28 2.12171 -0.00344 0.00000 -0.00581 -0.00695 2.11476 A29 2.09444 -0.00631 0.00000 -0.00561 -0.00580 2.08864 A30 2.02214 0.00760 0.00000 -0.00531 -0.00557 2.01657 D1 -1.89467 0.07237 0.00000 0.00244 0.00249 -1.89218 D2 1.24329 0.04845 0.00000 -0.00455 -0.00451 1.23879 D3 -0.07731 0.03463 0.00000 0.01389 0.01386 -0.06345 D4 3.06065 0.01071 0.00000 0.00690 0.00686 3.06752 D5 2.73373 0.02837 0.00000 -0.04685 -0.04668 2.68705 D6 -0.41149 0.00445 0.00000 -0.05384 -0.05367 -0.46516 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10608 0.00148 0.00000 0.00332 0.00272 -2.10335 D9 2.06869 0.00587 0.00000 0.00730 0.00698 2.07567 D10 -2.06869 -0.00587 0.00000 -0.00730 -0.00698 -2.07567 D11 2.10842 -0.00439 0.00000 -0.00399 -0.00426 2.10416 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10608 -0.00148 0.00000 -0.00332 -0.00272 2.10335 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10842 0.00439 0.00000 0.00399 0.00426 -2.10416 D16 1.90178 -0.06946 0.00000 -0.03979 -0.03970 1.86207 D17 -0.12526 -0.02930 0.00000 -0.01291 -0.01277 -0.13803 D18 -2.52277 -0.02960 0.00000 -0.06669 -0.06684 -2.58961 D19 -1.23619 -0.04555 0.00000 -0.03279 -0.03267 -1.26886 D20 3.01995 -0.00539 0.00000 -0.00591 -0.00574 3.01421 D21 0.62244 -0.00569 0.00000 -0.05969 -0.05981 0.56263 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07221 0.00429 0.00000 0.00315 0.00320 2.07541 D24 -2.04967 -0.00425 0.00000 0.00419 0.00412 -2.04554 D25 2.04967 0.00425 0.00000 -0.00419 -0.00412 2.04554 D26 -2.16131 0.00854 0.00000 -0.00104 -0.00092 -2.16223 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07221 -0.00429 0.00000 -0.00315 -0.00320 -2.07541 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16131 -0.00854 0.00000 0.00104 0.00092 2.16223 D31 -1.90178 0.06946 0.00000 0.03979 0.03970 -1.86207 D32 1.23619 0.04555 0.00000 0.03279 0.03267 1.26886 D33 2.52277 0.02960 0.00000 0.06669 0.06684 2.58961 D34 -0.62244 0.00569 0.00000 0.05969 0.05981 -0.56263 D35 0.12526 0.02930 0.00000 0.01291 0.01277 0.13803 D36 -3.01995 0.00539 0.00000 0.00591 0.00574 -3.01421 D37 1.89467 -0.07237 0.00000 -0.00244 -0.00249 1.89218 D38 -2.73373 -0.02837 0.00000 0.04685 0.04668 -2.68705 D39 0.07731 -0.03463 0.00000 -0.01389 -0.01386 0.06345 D40 -1.24329 -0.04845 0.00000 0.00455 0.00451 -1.23879 D41 0.41149 -0.00445 0.00000 0.05384 0.05367 0.46516 D42 -3.06065 -0.01071 0.00000 -0.00690 -0.00686 -3.06752 Item Value Threshold Converged? Maximum Force 0.112932 0.000450 NO RMS Force 0.036818 0.000300 NO Maximum Displacement 0.113288 0.001800 NO RMS Displacement 0.038447 0.001200 NO Predicted change in Energy=-1.898188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643777 0.230207 -2.808058 2 6 0 0.470637 -0.618913 -1.682333 3 6 0 1.123123 -0.485735 -0.440772 4 6 0 -1.233247 0.298532 0.182158 5 6 0 -1.411521 0.007522 -1.184766 6 6 0 -1.557058 0.962708 -2.226246 7 1 0 1.289746 1.108227 -2.729150 8 1 0 0.463487 -0.132527 -3.823284 9 1 0 -0.237242 -1.439869 -1.788126 10 1 0 1.924151 0.249700 -0.341174 11 1 0 1.358110 -1.366293 0.160306 12 1 0 -1.623606 -0.373893 0.948552 13 1 0 -1.329894 1.332738 0.519063 14 1 0 -1.430507 -1.042717 -1.472675 15 1 0 -2.091087 0.717708 -3.147957 16 1 0 -1.474975 2.028405 -1.998270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.519204 1.408882 0.000000 4 C 3.531186 2.687239 2.560390 0.000000 5 C 2.628481 2.045119 2.687239 1.408882 0.000000 6 C 2.391387 2.628481 3.531186 2.519204 1.420648 7 H 1.092895 2.179399 2.793771 3.936599 3.300532 8 H 1.093052 2.195516 3.464284 4.371302 3.239914 9 H 2.146069 1.089153 2.139236 2.809997 1.959060 10 H 2.779434 2.160069 1.091983 3.200847 3.449203 11 H 3.445326 2.177499 1.091740 3.080138 3.371564 12 H 4.429230 3.371564 3.080138 1.091740 2.177499 13 H 4.022522 3.449203 3.200847 1.091983 2.160069 14 H 2.776011 1.959060 2.809997 2.139236 1.089153 15 H 2.798691 3.239914 4.371302 3.464284 2.195516 16 H 2.894543 3.300532 3.936599 2.793771 2.179399 6 7 8 9 10 6 C 0.000000 7 H 2.894543 0.000000 8 H 2.798691 1.849135 0.000000 9 H 2.776011 3.116090 2.518339 0.000000 10 H 4.022522 2.615715 3.795355 3.101601 0.000000 11 H 4.429230 3.804850 4.265151 2.519315 1.784186 12 H 3.445326 4.920345 5.213888 3.247724 3.826074 13 H 2.779434 4.178972 4.921300 3.768868 3.535787 14 H 2.146069 3.688505 3.152939 1.296581 3.768868 15 H 1.093052 3.428985 2.775755 3.152939 4.921300 16 H 1.092895 3.004096 3.428985 3.688505 4.178972 11 12 13 14 15 11 H 0.000000 12 H 3.239879 0.000000 13 H 3.826074 1.784186 0.000000 14 H 3.247724 2.519315 3.101601 0.000000 15 H 5.213888 4.265151 3.795355 2.518339 0.000000 16 H 4.920345 3.804850 2.615715 3.116090 1.849135 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725842 1.047793 1.195694 2 6 0 0.377470 0.169746 1.022559 3 6 0 0.377470 -1.215380 1.280195 4 6 0 0.377470 -1.215380 -1.280195 5 6 0 0.377470 0.169746 -1.022559 6 6 0 -0.725842 1.047793 -1.195694 7 1 0 -1.694651 0.645331 1.502048 8 1 0 -0.576080 2.113345 1.387878 9 1 0 1.301958 0.607352 0.648290 10 1 0 -0.491505 -1.661990 1.767893 11 1 0 1.285685 -1.716994 1.619940 12 1 0 1.285685 -1.716994 -1.619940 13 1 0 -0.491505 -1.661990 -1.767893 14 1 0 1.301958 0.607352 -0.648290 15 1 0 -0.576080 2.113345 -1.387878 16 1 0 -1.694651 0.645331 -1.502048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2915168 3.7108716 2.2889699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7461101560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000669 Ang= -0.08 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.437785617 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011916441 -0.004697319 0.027059988 2 6 0.141365620 -0.032801705 -0.015933614 3 6 0.016077961 -0.012182038 -0.055571580 4 6 -0.042911668 0.007451390 -0.039977104 5 6 -0.123731970 0.055430319 0.054147482 6 6 0.017739168 -0.014567550 0.019220243 7 1 -0.008312313 -0.011674731 0.001179722 8 1 -0.006221697 0.004272847 0.016137211 9 1 0.061070091 -0.005126295 -0.012721274 10 1 -0.016788460 0.002963366 -0.001171972 11 1 -0.024659638 0.009116874 0.001204963 12 1 0.022792664 -0.006676603 -0.011339509 13 1 0.012796550 -0.006883367 -0.008993053 14 1 -0.050967607 0.032163040 0.016896968 15 1 0.013953189 -0.002441930 0.010803786 16 1 -0.000285450 -0.014346299 -0.000942257 ------------------------------------------------------------------- Cartesian Forces: Max 0.141365620 RMS 0.036016192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091647004 RMS 0.030766839 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15712 0.00718 0.01774 0.01841 0.01974 Eigenvalues --- 0.03210 0.03435 0.03794 0.04746 0.04760 Eigenvalues --- 0.05223 0.05274 0.05591 0.06014 0.07433 Eigenvalues --- 0.07458 0.07821 0.08114 0.08261 0.08669 Eigenvalues --- 0.08728 0.10088 0.11355 0.12459 0.15980 Eigenvalues --- 0.15999 0.17535 0.21963 0.34401 0.34433 Eigenvalues --- 0.34435 0.34435 0.34438 0.34439 0.34439 Eigenvalues --- 0.34439 0.34573 0.34598 0.37560 0.38217 Eigenvalues --- 0.40725 0.428191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D5 1 0.57721 -0.57531 -0.17146 0.17146 0.17129 D38 D33 D18 D21 D34 1 -0.17129 -0.16867 0.16867 0.16839 -0.16839 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05445 -0.05445 -0.02182 -0.15712 2 R2 -0.57721 0.57721 0.00000 0.00718 3 R3 0.00303 -0.00303 0.00000 0.01774 4 R4 0.00411 -0.00411 0.00000 0.01841 5 R5 -0.05415 0.05415 -0.00623 0.01974 6 R6 0.00014 -0.00014 0.00000 0.03210 7 R7 0.57531 -0.57531 -0.01392 0.03435 8 R8 -0.00294 0.00294 0.00000 0.03794 9 R9 -0.00401 0.00401 0.01003 0.04746 10 R10 -0.05415 0.05415 0.00000 0.04760 11 R11 -0.00401 0.00401 0.03722 0.05223 12 R12 -0.00294 0.00294 0.00000 0.05274 13 R13 0.05445 -0.05445 0.04875 0.05591 14 R14 0.00014 -0.00014 -0.00658 0.06014 15 R15 0.00411 -0.00411 0.00231 0.07433 16 R16 0.00303 -0.00303 0.00000 0.07458 17 A1 0.11186 -0.11186 0.00440 0.07821 18 A2 -0.01571 0.01571 0.00000 0.08114 19 A3 -0.01999 0.01999 -0.00342 0.08261 20 A4 0.00126 -0.00126 0.00220 0.08669 21 A5 0.04176 -0.04176 0.00000 0.08728 22 A6 -0.02313 0.02313 0.00000 0.10088 23 A7 -0.00033 0.00033 -0.08597 0.11355 24 A8 -0.00935 0.00935 0.00000 0.12459 25 A9 0.00967 -0.00967 0.00015 0.15980 26 A10 -0.11260 0.11260 0.00000 0.15999 27 A11 0.03237 -0.03237 0.00000 0.17535 28 A12 0.03381 -0.03381 0.05717 0.21963 29 A13 -0.00225 0.00225 -0.00992 0.34401 30 A14 -0.04289 0.04289 0.00010 0.34433 31 A15 0.03506 -0.03506 0.00000 0.34435 32 A16 -0.11260 0.11260 0.00000 0.34435 33 A17 -0.04289 0.04289 -0.00058 0.34438 34 A18 -0.00225 0.00225 -0.00258 0.34439 35 A19 0.03381 -0.03381 0.00000 0.34439 36 A20 0.03237 -0.03237 0.00000 0.34439 37 A21 0.03506 -0.03506 -0.02928 0.34573 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00967 -0.00967 -0.01996 0.37560 40 A24 -0.00935 0.00935 0.00000 0.38217 41 A25 0.11186 -0.11186 0.00000 0.40725 42 A26 0.04176 -0.04176 -0.06713 0.42819 43 A27 0.00126 -0.00126 0.000001000.00000 44 A28 -0.01999 0.01999 0.000001000.00000 45 A29 -0.01571 0.01571 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 -0.05518 0.05518 0.000001000.00000 48 D2 -0.05535 0.05535 0.000001000.00000 49 D3 0.00819 -0.00819 0.000001000.00000 50 D4 0.00802 -0.00802 0.000001000.00000 51 D5 -0.17129 0.17129 0.000001000.00000 52 D6 -0.17146 0.17146 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00678 -0.00678 0.000001000.00000 55 D9 0.01338 -0.01338 0.000001000.00000 56 D10 -0.01338 0.01338 0.000001000.00000 57 D11 -0.00660 0.00660 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00678 0.00678 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00660 -0.00660 0.000001000.00000 62 D16 -0.05440 0.05440 0.000001000.00000 63 D17 0.00547 -0.00547 0.000001000.00000 64 D18 -0.16867 0.16867 0.000001000.00000 65 D19 -0.05412 0.05412 0.000001000.00000 66 D20 0.00574 -0.00574 0.000001000.00000 67 D21 -0.16839 0.16839 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00640 -0.00640 0.000001000.00000 70 D24 0.01633 -0.01633 0.000001000.00000 71 D25 -0.01633 0.01633 0.000001000.00000 72 D26 -0.00993 0.00993 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00640 0.00640 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00993 -0.00993 0.000001000.00000 77 D31 0.05440 -0.05440 0.000001000.00000 78 D32 0.05412 -0.05412 0.000001000.00000 79 D33 0.16867 -0.16867 0.000001000.00000 80 D34 0.16839 -0.16839 0.000001000.00000 81 D35 -0.00547 0.00547 0.000001000.00000 82 D36 -0.00574 0.00574 0.000001000.00000 83 D37 0.05518 -0.05518 0.000001000.00000 84 D38 0.17129 -0.17129 0.000001000.00000 85 D39 -0.00819 0.00819 0.000001000.00000 86 D40 0.05535 -0.05535 0.000001000.00000 87 D41 0.17146 -0.17146 0.000001000.00000 88 D42 -0.00802 0.00802 0.000001000.00000 RFO step: Lambda0=2.973615617D-03 Lambda=-8.84977909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07129769 RMS(Int)= 0.00248254 Iteration 2 RMS(Cart)= 0.00323489 RMS(Int)= 0.00048980 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00048975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048975 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68464 -0.05440 0.00000 -0.03242 -0.03242 2.65222 R2 4.51907 0.07201 0.00000 0.20507 0.20507 4.72414 R3 2.06527 -0.01421 0.00000 -0.00980 -0.00980 2.05548 R4 2.06557 -0.01538 0.00000 -0.01069 -0.01069 2.05488 R5 2.66240 -0.07746 0.00000 -0.04141 -0.04141 2.62099 R6 2.05820 -0.03459 0.00000 -0.02215 -0.02215 2.03605 R7 4.83844 0.09165 0.00000 0.09987 0.09986 4.93830 R8 2.06355 -0.01043 0.00000 -0.00658 -0.00658 2.05697 R9 2.06309 -0.01200 0.00000 -0.00757 -0.00757 2.05552 R10 2.66240 -0.07746 0.00000 -0.04141 -0.04141 2.62099 R11 2.06309 -0.01200 0.00000 -0.00757 -0.00757 2.05552 R12 2.06355 -0.01043 0.00000 -0.00658 -0.00658 2.05697 R13 2.68464 -0.05440 0.00000 -0.03242 -0.03242 2.65222 R14 2.05820 -0.03459 0.00000 -0.02215 -0.02215 2.03605 R15 2.06557 -0.01538 0.00000 -0.01069 -0.01069 2.05488 R16 2.06527 -0.01421 0.00000 -0.00980 -0.00980 2.05548 A1 1.44862 0.03998 0.00000 0.04338 0.04245 1.49108 A2 2.08864 -0.00598 0.00000 -0.00603 -0.00525 2.08339 A3 2.11476 -0.00477 0.00000 -0.00400 -0.00445 2.11031 A4 1.85492 -0.04378 0.00000 -0.05118 -0.05101 1.80391 A5 1.74754 0.01123 0.00000 0.00958 0.01009 1.75763 A6 2.01657 0.00725 0.00000 0.00865 0.00843 2.02500 A7 2.19611 0.04606 0.00000 0.03264 0.03268 2.22880 A8 2.04066 -0.02201 0.00000 -0.01371 -0.01402 2.02663 A9 2.04637 -0.02424 0.00000 -0.01925 -0.01956 2.02681 A10 1.38690 0.03407 0.00000 0.06287 0.06216 1.44906 A11 2.07575 -0.00891 0.00000 -0.01290 -0.01139 2.06435 A12 2.10438 -0.00575 0.00000 -0.00964 -0.01059 2.09379 A13 2.03378 -0.04744 0.00000 -0.06393 -0.06395 1.96982 A14 1.88725 0.00877 0.00000 0.01285 0.01332 1.90056 A15 1.91251 0.01563 0.00000 0.01332 0.01287 1.92538 A16 1.38690 0.03407 0.00000 0.06287 0.06216 1.44906 A17 1.88725 0.00877 0.00000 0.01285 0.01332 1.90056 A18 2.03378 -0.04744 0.00000 -0.06393 -0.06395 1.96982 A19 2.10438 -0.00575 0.00000 -0.00964 -0.01059 2.09379 A20 2.07575 -0.00891 0.00000 -0.01290 -0.01139 2.06435 A21 1.91251 0.01563 0.00000 0.01332 0.01287 1.92538 A22 2.19611 0.04606 0.00000 0.03264 0.03268 2.22880 A23 2.04637 -0.02424 0.00000 -0.01925 -0.01956 2.02681 A24 2.04066 -0.02201 0.00000 -0.01371 -0.01402 2.02663 A25 1.44862 0.03998 0.00000 0.04338 0.04245 1.49108 A26 1.74754 0.01123 0.00000 0.00958 0.01009 1.75763 A27 1.85492 -0.04378 0.00000 -0.05118 -0.05101 1.80391 A28 2.11476 -0.00477 0.00000 -0.00400 -0.00445 2.11031 A29 2.08864 -0.00598 0.00000 -0.00603 -0.00525 2.08339 A30 2.01657 0.00725 0.00000 0.00865 0.00843 2.02500 D1 -1.89218 0.05889 0.00000 0.10368 0.10396 -1.78822 D2 1.23879 0.03707 0.00000 0.06559 0.06560 1.30439 D3 -0.06345 0.03061 0.00000 0.06878 0.06882 0.00537 D4 3.06752 0.00879 0.00000 0.03069 0.03046 3.09798 D5 2.68705 0.02181 0.00000 0.06655 0.06694 2.75399 D6 -0.46516 0.00000 0.00000 0.02846 0.02858 -0.43658 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10335 -0.00013 0.00000 -0.00143 -0.00191 -2.10527 D9 2.07567 0.00347 0.00000 0.00416 0.00345 2.07912 D10 -2.07567 -0.00347 0.00000 -0.00416 -0.00345 -2.07912 D11 2.10416 -0.00360 0.00000 -0.00559 -0.00536 2.09880 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10335 0.00013 0.00000 0.00143 0.00191 2.10527 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10416 0.00360 0.00000 0.00559 0.00536 -2.09880 D16 1.86207 -0.06063 0.00000 -0.09389 -0.09404 1.76803 D17 -0.13803 -0.02375 0.00000 -0.05302 -0.05306 -0.19110 D18 -2.58961 -0.03110 0.00000 -0.04330 -0.04372 -2.63333 D19 -1.26886 -0.03877 0.00000 -0.05573 -0.05571 -1.32458 D20 3.01421 -0.00189 0.00000 -0.01486 -0.01473 2.99948 D21 0.56263 -0.00924 0.00000 -0.00514 -0.00538 0.55725 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07541 0.00291 0.00000 0.00650 0.00746 2.08287 D24 -2.04554 -0.00365 0.00000 -0.01182 -0.01047 -2.05601 D25 2.04554 0.00365 0.00000 0.01182 0.01047 2.05601 D26 -2.16223 0.00656 0.00000 0.01832 0.01793 -2.14430 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07541 -0.00291 0.00000 -0.00650 -0.00746 -2.08287 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16223 -0.00656 0.00000 -0.01832 -0.01793 2.14430 D31 -1.86207 0.06063 0.00000 0.09389 0.09404 -1.76803 D32 1.26886 0.03877 0.00000 0.05573 0.05571 1.32458 D33 2.58961 0.03110 0.00000 0.04330 0.04372 2.63333 D34 -0.56263 0.00924 0.00000 0.00514 0.00538 -0.55725 D35 0.13803 0.02375 0.00000 0.05302 0.05306 0.19110 D36 -3.01421 0.00189 0.00000 0.01486 0.01473 -2.99948 D37 1.89218 -0.05889 0.00000 -0.10368 -0.10396 1.78822 D38 -2.68705 -0.02181 0.00000 -0.06655 -0.06694 -2.75399 D39 0.06345 -0.03061 0.00000 -0.06878 -0.06882 -0.00537 D40 -1.23879 -0.03707 0.00000 -0.06559 -0.06560 -1.30439 D41 0.46516 0.00000 0.00000 -0.02846 -0.02858 0.43658 D42 -3.06752 -0.00879 0.00000 -0.03069 -0.03046 -3.09798 Item Value Threshold Converged? Maximum Force 0.091647 0.000450 NO RMS Force 0.030767 0.000300 NO Maximum Displacement 0.354555 0.001800 NO RMS Displacement 0.072351 0.001200 NO Predicted change in Energy=-1.023626D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692942 0.207304 -2.816263 2 6 0 0.577495 -0.651563 -1.712266 3 6 0 1.143783 -0.498235 -0.455487 4 6 0 -1.261222 0.302219 0.180299 5 6 0 -1.517489 0.045707 -1.158437 6 6 0 -1.607764 0.973044 -2.208049 7 1 0 1.290359 1.111985 -2.728158 8 1 0 0.524150 -0.156408 -3.827031 9 1 0 -0.059970 -1.510148 -1.843904 10 1 0 1.896786 0.276036 -0.320132 11 1 0 1.392045 -1.374562 0.139143 12 1 0 -1.661295 -0.358323 0.946323 13 1 0 -1.286632 1.335569 0.521436 14 1 0 -1.618130 -0.991548 -1.431989 15 1 0 -2.148327 0.733068 -3.120536 16 1 0 -1.472837 2.031655 -1.997681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403492 0.000000 3 C 2.504856 1.386970 0.000000 4 C 3.578708 2.805777 2.613236 0.000000 5 C 2.767762 2.276372 2.805777 1.386970 0.000000 6 C 2.499906 2.767762 3.578708 2.504856 1.403492 7 H 1.087712 2.156459 2.789145 3.952899 3.388950 8 H 1.087396 2.172615 3.445012 4.410963 3.366086 9 H 2.112345 1.077431 2.097783 2.970703 2.239400 10 H 2.772117 2.130495 1.088499 3.197520 3.523220 11 H 3.424247 2.148007 1.087734 3.138966 3.488017 12 H 4.474306 3.488017 3.138966 1.087734 2.148007 13 H 4.041277 3.523220 3.197520 1.088499 2.130495 14 H 2.948646 2.239400 2.970703 2.097783 1.077431 15 H 2.905482 3.366086 4.410963 3.445012 2.172615 16 H 2.947699 3.388950 3.952899 2.789145 2.156459 6 7 8 9 10 6 C 0.000000 7 H 2.947699 0.000000 8 H 2.905482 1.844836 0.000000 9 H 2.948646 3.079103 2.471154 0.000000 10 H 4.041277 2.620144 3.790710 3.056343 0.000000 11 H 4.474306 3.796666 4.238830 2.461545 1.786105 12 H 3.424247 4.937193 5.253746 3.417061 3.829655 13 H 2.772117 4.153400 4.941062 3.898414 3.459045 14 H 2.112345 3.816308 3.320097 1.693068 3.898414 15 H 1.087396 3.481681 2.903866 3.320097 4.941062 16 H 1.087712 3.002439 3.481681 3.816308 4.153400 11 12 13 14 15 11 H 0.000000 12 H 3.317704 0.000000 13 H 3.829655 1.786105 0.000000 14 H 3.417061 2.461545 3.056343 0.000000 15 H 5.253746 4.238830 3.790710 2.471154 0.000000 16 H 4.937193 3.796666 2.620144 3.079103 1.844836 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715410 1.045981 1.249953 2 6 0 0.373527 0.167622 1.138186 3 6 0 0.373527 -1.209083 1.306618 4 6 0 0.373527 -1.209083 -1.306618 5 6 0 0.373527 0.167622 -1.138186 6 6 0 -0.715410 1.045981 -1.249953 7 1 0 -1.696745 0.649796 1.501219 8 1 0 -0.561769 2.103350 1.451933 9 1 0 1.311689 0.609947 0.846534 10 1 0 -0.513688 -1.676877 1.729523 11 1 0 1.270646 -1.713340 1.658852 12 1 0 1.270646 -1.713340 -1.658852 13 1 0 -0.513688 -1.676877 -1.729523 14 1 0 1.311689 0.609947 -0.846534 15 1 0 -0.561769 2.103350 -1.451933 16 1 0 -1.696745 0.649796 -1.501219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271507 3.4152520 2.1824525 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8929522916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002057 Ang= 0.24 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.509638668 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009768140 -0.002324024 0.026510147 2 6 0.070031292 -0.014725523 -0.018304273 3 6 0.016142590 -0.000708275 -0.029995719 4 6 -0.025034318 0.012996572 -0.019110207 5 6 -0.065098588 0.030249547 0.017418610 6 6 0.017340156 -0.011346436 0.019343809 7 1 -0.005773056 -0.008180022 -0.000641778 8 1 -0.007434412 0.004434433 0.012284564 9 1 0.020446654 -0.004092278 -0.005785071 10 1 -0.014234952 0.002834373 0.001253064 11 1 -0.022264542 0.007069973 0.002215717 12 1 0.020429137 -0.007139699 -0.009070768 13 1 0.012037745 -0.005909928 -0.005692376 14 1 -0.019087173 0.009065705 0.004666076 15 1 0.013160597 -0.002420173 0.006840075 16 1 -0.000892990 -0.009804247 -0.001931871 ------------------------------------------------------------------- Cartesian Forces: Max 0.070031292 RMS 0.019341581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037314764 RMS 0.013809898 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18122 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02497 0.03148 0.04188 0.04774 0.05180 Eigenvalues --- 0.05477 0.05583 0.05940 0.06787 0.07369 Eigenvalues --- 0.07707 0.07939 0.07944 0.08263 0.08319 Eigenvalues --- 0.08409 0.10197 0.12185 0.15339 0.15971 Eigenvalues --- 0.15983 0.17759 0.32056 0.34346 0.34433 Eigenvalues --- 0.34435 0.34435 0.34438 0.34438 0.34439 Eigenvalues --- 0.34439 0.34598 0.36956 0.38497 0.39979 Eigenvalues --- 0.40874 0.530331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D38 D41 1 0.58080 -0.57728 0.16995 -0.16995 -0.16950 D6 D33 D18 D21 D34 1 0.16950 -0.16572 0.16572 0.16572 -0.16572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05466 -0.05466 -0.01047 -0.18122 2 R2 -0.58080 0.58080 0.00000 0.00660 3 R3 0.00310 -0.00310 0.00000 0.01802 4 R4 0.00419 -0.00419 0.00000 0.01848 5 R5 -0.05394 0.05394 -0.00131 0.02000 6 R6 0.00026 -0.00026 0.02019 0.02497 7 R7 0.57728 -0.57728 0.00000 0.03148 8 R8 -0.00292 0.00292 0.00000 0.04188 9 R9 -0.00398 0.00398 0.01074 0.04774 10 R10 -0.05394 0.05394 0.00000 0.05180 11 R11 -0.00398 0.00398 0.00000 0.05477 12 R12 -0.00292 0.00292 -0.00339 0.05583 13 R13 0.05466 -0.05466 0.00227 0.05940 14 R14 0.00026 -0.00026 0.00159 0.06787 15 R15 0.00419 -0.00419 0.00000 0.07369 16 R16 0.00310 -0.00310 0.00364 0.07707 17 A1 0.11192 -0.11192 0.00000 0.07939 18 A2 -0.01367 0.01367 -0.00071 0.07944 19 A3 -0.02316 0.02316 0.00414 0.08263 20 A4 -0.00071 0.00071 0.00000 0.08319 21 A5 0.04205 -0.04205 0.01116 0.08409 22 A6 -0.02187 0.02187 0.00000 0.10197 23 A7 -0.00055 0.00055 0.00000 0.12185 24 A8 -0.00912 0.00912 -0.01971 0.15339 25 A9 0.00968 -0.00968 0.00093 0.15971 26 A10 -0.11302 0.11302 0.00000 0.15983 27 A11 0.03021 -0.03021 0.00000 0.17759 28 A12 0.03874 -0.03874 0.00639 0.32056 29 A13 0.00014 -0.00014 -0.01264 0.34346 30 A14 -0.04391 0.04391 -0.00033 0.34433 31 A15 0.03376 -0.03376 0.00000 0.34435 32 A16 -0.11302 0.11302 0.00000 0.34435 33 A17 -0.04391 0.04391 0.00031 0.34438 34 A18 0.00014 -0.00014 -0.00065 0.34438 35 A19 0.03874 -0.03874 0.00000 0.34439 36 A20 0.03021 -0.03021 0.00000 0.34439 37 A21 0.03376 -0.03376 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00349 0.36956 39 A23 0.00968 -0.00968 0.00000 0.38497 40 A24 -0.00912 0.00912 -0.01037 0.39979 41 A25 0.11192 -0.11192 0.00000 0.40874 42 A26 0.04205 -0.04205 -0.05252 0.53033 43 A27 -0.00071 0.00071 0.000001000.00000 44 A28 -0.02316 0.02316 0.000001000.00000 45 A29 -0.01367 0.01367 0.000001000.00000 46 A30 -0.02187 0.02187 0.000001000.00000 47 D1 -0.05497 0.05497 0.000001000.00000 48 D2 -0.05452 0.05452 0.000001000.00000 49 D3 0.00615 -0.00615 0.000001000.00000 50 D4 0.00660 -0.00660 0.000001000.00000 51 D5 -0.16995 0.16995 0.000001000.00000 52 D6 -0.16950 0.16950 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00348 -0.00348 0.000001000.00000 55 D9 0.01135 -0.01135 0.000001000.00000 56 D10 -0.01135 0.01135 0.000001000.00000 57 D11 -0.00786 0.00786 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00348 0.00348 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00786 -0.00786 0.000001000.00000 62 D16 -0.05317 0.05317 0.000001000.00000 63 D17 0.00405 -0.00405 0.000001000.00000 64 D18 -0.16572 0.16572 0.000001000.00000 65 D19 -0.05317 0.05317 0.000001000.00000 66 D20 0.00405 -0.00405 0.000001000.00000 67 D21 -0.16572 0.16572 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00211 -0.00211 0.000001000.00000 70 D24 0.01369 -0.01369 0.000001000.00000 71 D25 -0.01369 0.01369 0.000001000.00000 72 D26 -0.01158 0.01158 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00211 0.00211 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01158 -0.01158 0.000001000.00000 77 D31 0.05317 -0.05317 0.000001000.00000 78 D32 0.05317 -0.05317 0.000001000.00000 79 D33 0.16572 -0.16572 0.000001000.00000 80 D34 0.16572 -0.16572 0.000001000.00000 81 D35 -0.00405 0.00405 0.000001000.00000 82 D36 -0.00405 0.00405 0.000001000.00000 83 D37 0.05497 -0.05497 0.000001000.00000 84 D38 0.16995 -0.16995 0.000001000.00000 85 D39 -0.00615 0.00615 0.000001000.00000 86 D40 0.05452 -0.05452 0.000001000.00000 87 D41 0.16950 -0.16950 0.000001000.00000 88 D42 -0.00660 0.00660 0.000001000.00000 RFO step: Lambda0=6.031167143D-04 Lambda=-2.05295160D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537472 RMS(Int)= 0.00392175 Iteration 2 RMS(Cart)= 0.00401673 RMS(Int)= 0.00156415 Iteration 3 RMS(Cart)= 0.00002570 RMS(Int)= 0.00156407 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156407 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65222 -0.03731 0.00000 -0.03243 -0.03243 2.61979 R2 4.72414 0.02134 0.00000 0.00502 0.00492 4.72906 R3 2.05548 -0.01003 0.00000 -0.01516 -0.01516 2.04032 R4 2.05488 -0.01175 0.00000 -0.01897 -0.01897 2.03592 R5 2.62099 -0.03496 0.00000 -0.02713 -0.02713 2.59386 R6 2.03605 -0.00813 0.00000 0.01302 0.01302 2.04907 R7 4.93830 0.02989 0.00000 -0.08994 -0.08984 4.84846 R8 2.05697 -0.00768 0.00000 -0.01113 -0.01113 2.04584 R9 2.05552 -0.00957 0.00000 -0.01504 -0.01504 2.04048 R10 2.62099 -0.03496 0.00000 -0.02713 -0.02713 2.59386 R11 2.05552 -0.00957 0.00000 -0.01504 -0.01504 2.04048 R12 2.05697 -0.00768 0.00000 -0.01113 -0.01113 2.04584 R13 2.65222 -0.03731 0.00000 -0.03243 -0.03243 2.61979 R14 2.03605 -0.00813 0.00000 0.01302 0.01302 2.04907 R15 2.05488 -0.01175 0.00000 -0.01897 -0.01897 2.03592 R16 2.05548 -0.01003 0.00000 -0.01516 -0.01516 2.04032 A1 1.49108 0.01494 0.00000 0.03536 0.03952 1.53059 A2 2.08339 -0.00107 0.00000 0.00543 0.00503 2.08842 A3 2.11031 -0.00240 0.00000 -0.00101 -0.00095 2.10937 A4 1.80391 -0.01828 0.00000 -0.02054 -0.02204 1.78187 A5 1.75763 0.00278 0.00000 -0.05175 -0.05365 1.70397 A6 2.02500 0.00342 0.00000 0.00956 0.00879 2.03379 A7 2.22880 0.00548 0.00000 -0.06487 -0.06671 2.16209 A8 2.02663 -0.00362 0.00000 0.02793 0.02683 2.05346 A9 2.02681 -0.00237 0.00000 0.03304 0.03178 2.05859 A10 1.44906 0.01305 0.00000 0.05391 0.05809 1.50714 A11 2.06435 -0.00148 0.00000 0.01789 0.01825 2.08260 A12 2.09379 -0.00192 0.00000 0.00949 0.00967 2.10347 A13 1.96982 -0.02360 0.00000 -0.07376 -0.07546 1.89436 A14 1.90056 -0.00129 0.00000 -0.06799 -0.07143 1.82913 A15 1.92538 0.01020 0.00000 0.03111 0.02637 1.95175 A16 1.44906 0.01305 0.00000 0.05391 0.05809 1.50714 A17 1.90056 -0.00129 0.00000 -0.06799 -0.07143 1.82913 A18 1.96982 -0.02360 0.00000 -0.07376 -0.07546 1.89436 A19 2.09379 -0.00192 0.00000 0.00949 0.00967 2.10347 A20 2.06435 -0.00148 0.00000 0.01789 0.01825 2.08260 A21 1.92538 0.01020 0.00000 0.03111 0.02637 1.95175 A22 2.22880 0.00548 0.00000 -0.06487 -0.06671 2.16209 A23 2.02681 -0.00237 0.00000 0.03304 0.03178 2.05859 A24 2.02663 -0.00362 0.00000 0.02793 0.02683 2.05346 A25 1.49108 0.01494 0.00000 0.03536 0.03952 1.53059 A26 1.75763 0.00278 0.00000 -0.05175 -0.05365 1.70397 A27 1.80391 -0.01828 0.00000 -0.02054 -0.02204 1.78187 A28 2.11031 -0.00240 0.00000 -0.00101 -0.00095 2.10937 A29 2.08339 -0.00107 0.00000 0.00543 0.00503 2.08842 A30 2.02500 0.00342 0.00000 0.00956 0.00879 2.03379 D1 -1.78822 0.02753 0.00000 0.11448 0.11356 -1.67467 D2 1.30439 0.01413 0.00000 0.01504 0.01520 1.31958 D3 0.00537 0.01483 0.00000 0.11091 0.11092 0.11629 D4 3.09798 0.00144 0.00000 0.01147 0.01256 3.11054 D5 2.75399 0.01547 0.00000 0.15384 0.15258 2.90657 D6 -0.43658 0.00208 0.00000 0.05440 0.05422 -0.38236 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10527 -0.00019 0.00000 -0.00408 -0.00365 -2.10892 D9 2.07912 0.00155 0.00000 0.01279 0.01278 2.09190 D10 -2.07912 -0.00155 0.00000 -0.01279 -0.01278 -2.09190 D11 2.09880 -0.00174 0.00000 -0.01686 -0.01643 2.08237 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10527 0.00019 0.00000 0.00408 0.00365 2.10892 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09880 0.00174 0.00000 0.01686 0.01643 -2.08237 D16 1.76803 -0.02841 0.00000 -0.10769 -0.10581 1.66223 D17 -0.19110 -0.00834 0.00000 -0.05390 -0.05337 -0.24446 D18 -2.63333 -0.02263 0.00000 -0.15520 -0.15424 -2.78757 D19 -1.32458 -0.01499 0.00000 -0.00812 -0.00705 -1.33162 D20 2.99948 0.00508 0.00000 0.04568 0.04539 3.04487 D21 0.55725 -0.00921 0.00000 -0.05563 -0.05548 0.50177 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08287 0.00213 0.00000 0.02396 0.02252 2.10539 D24 -2.05601 -0.00179 0.00000 -0.03550 -0.03403 -2.09005 D25 2.05601 0.00179 0.00000 0.03550 0.03403 2.09005 D26 -2.14430 0.00391 0.00000 0.05946 0.05655 -2.08775 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08287 -0.00213 0.00000 -0.02396 -0.02252 -2.10539 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14430 -0.00391 0.00000 -0.05946 -0.05655 2.08775 D31 -1.76803 0.02841 0.00000 0.10769 0.10581 -1.66223 D32 1.32458 0.01499 0.00000 0.00812 0.00705 1.33162 D33 2.63333 0.02263 0.00000 0.15520 0.15424 2.78757 D34 -0.55725 0.00921 0.00000 0.05563 0.05548 -0.50177 D35 0.19110 0.00834 0.00000 0.05390 0.05337 0.24446 D36 -2.99948 -0.00508 0.00000 -0.04568 -0.04539 -3.04487 D37 1.78822 -0.02753 0.00000 -0.11448 -0.11356 1.67467 D38 -2.75399 -0.01547 0.00000 -0.15384 -0.15258 -2.90657 D39 -0.00537 -0.01483 0.00000 -0.11091 -0.11092 -0.11629 D40 -1.30439 -0.01413 0.00000 -0.01504 -0.01520 -1.31958 D41 0.43658 -0.00208 0.00000 -0.05440 -0.05422 0.38236 D42 -3.09798 -0.00144 0.00000 -0.01147 -0.01256 -3.11054 Item Value Threshold Converged? Maximum Force 0.037315 0.000450 NO RMS Force 0.013810 0.000300 NO Maximum Displacement 0.208138 0.001800 NO RMS Displacement 0.067116 0.001200 NO Predicted change in Energy=-3.187349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698888 0.198159 -2.787608 2 6 0 0.612382 -0.709400 -1.743207 3 6 0 1.115600 -0.480384 -0.486869 4 6 0 -1.245653 0.305508 0.137351 5 6 0 -1.588164 0.023004 -1.161471 6 6 0 -1.604214 0.964696 -2.178761 7 1 0 1.277837 1.101107 -2.664174 8 1 0 0.486552 -0.102651 -3.800096 9 1 0 -0.001463 -1.590785 -1.891901 10 1 0 1.803722 0.341107 -0.332957 11 1 0 1.317846 -1.304076 0.181371 12 1 0 -1.551153 -0.349191 0.939819 13 1 0 -1.191105 1.337870 0.458754 14 1 0 -1.725689 -1.016913 -1.436085 15 1 0 -2.079865 0.751526 -3.121639 16 1 0 -1.441627 2.006222 -1.945258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386333 0.000000 3 C 2.434640 1.372611 0.000000 4 C 3.513993 2.831754 2.565695 0.000000 5 C 2.811691 2.391074 2.831754 1.372611 0.000000 6 C 2.502509 2.811691 3.513993 2.434640 1.386333 7 H 1.079692 2.137510 2.695941 3.853508 3.410921 8 H 1.077360 2.148202 3.393503 4.320951 3.358954 9 H 2.119694 1.084322 2.110671 3.043320 2.378121 10 H 2.695626 2.124067 1.082612 3.085634 3.506068 11 H 3.384473 2.134319 1.079776 3.027246 3.465438 12 H 4.388164 3.465438 3.027246 1.079776 2.134319 13 H 3.925542 3.506068 3.085634 1.082612 2.124067 14 H 3.030113 2.378121 3.043320 2.110671 1.084322 15 H 2.852938 3.358954 4.320951 3.393503 2.148202 16 H 2.925825 3.410921 3.853508 2.695941 2.137510 6 7 8 9 10 6 C 0.000000 7 H 2.925825 0.000000 8 H 2.852938 1.834526 0.000000 9 H 3.030113 3.078847 2.468585 0.000000 10 H 3.925542 2.507734 3.735359 3.069397 0.000000 11 H 4.388164 3.726075 4.241056 2.474113 1.790875 12 H 3.384473 4.805758 5.165251 3.458573 3.653991 13 H 2.695626 3.988033 4.798691 3.939270 3.254125 14 H 2.119694 3.874968 3.364288 1.873513 3.939270 15 H 1.077360 3.406706 2.788622 3.364288 4.798691 16 H 1.079692 2.954921 3.406706 3.874968 3.988033 11 12 13 14 15 11 H 0.000000 12 H 3.117403 0.000000 13 H 3.653991 1.790875 0.000000 14 H 3.458573 2.474113 3.069397 0.000000 15 H 5.165251 4.241056 3.735359 2.468585 0.000000 16 H 4.805758 3.726075 2.507734 3.078847 1.834526 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749699 0.981402 1.251254 2 6 0 0.396455 0.203490 1.195537 3 6 0 0.396455 -1.166342 1.282847 4 6 0 0.396455 -1.166342 -1.282847 5 6 0 0.396455 0.203490 -1.195537 6 6 0 -0.749699 0.981402 -1.251254 7 1 0 -1.698763 0.518972 1.477460 8 1 0 -0.687611 2.047416 1.394311 9 1 0 1.327045 0.696225 0.936757 10 1 0 -0.494684 -1.675690 1.627063 11 1 0 1.294745 -1.698222 1.558701 12 1 0 1.294745 -1.698222 -1.558701 13 1 0 -0.494684 -1.675690 -1.627063 14 1 0 1.327045 0.696225 -0.936757 15 1 0 -0.687611 2.047416 -1.394311 16 1 0 -1.698763 0.518972 -1.477460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4557583 3.3785850 2.2240806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0683013983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.000000 0.000000 -0.020336 Ang= -2.33 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.543960156 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.014247807 -0.004970504 0.014151513 2 6 0.042972813 -0.004558094 -0.017739981 3 6 0.007758697 -0.003564487 -0.004852751 4 6 -0.009567077 0.002202024 -0.000272516 5 6 -0.040335807 0.023169386 0.004283453 6 6 0.013422411 -0.014179939 0.006836625 7 1 -0.003155884 -0.003486836 -0.000572048 8 1 -0.004886548 0.002574373 0.004787752 9 1 0.017530859 0.001519937 -0.002885783 10 1 -0.010509711 0.002531443 -0.000291746 11 1 -0.015729950 0.003386640 0.002186575 12 1 0.013804634 -0.006443310 -0.005621176 13 1 0.008589969 -0.003825474 -0.005340930 14 1 -0.012601192 0.011548741 0.005079915 15 1 0.006986568 -0.001377338 0.001648980 16 1 -0.000031974 -0.004526562 -0.001397883 ------------------------------------------------------------------- Cartesian Forces: Max 0.042972813 RMS 0.012043395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020347809 RMS 0.008794862 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23453 0.00627 0.01106 0.01805 0.01904 Eigenvalues --- 0.02125 0.03354 0.04284 0.05171 0.05622 Eigenvalues --- 0.05673 0.05727 0.06150 0.07308 0.07327 Eigenvalues --- 0.07782 0.07860 0.08093 0.08102 0.08183 Eigenvalues --- 0.08350 0.10085 0.12367 0.15578 0.15808 Eigenvalues --- 0.15907 0.17462 0.32056 0.34411 0.34435 Eigenvalues --- 0.34435 0.34435 0.34439 0.34439 0.34439 Eigenvalues --- 0.34465 0.34598 0.38585 0.39338 0.40713 Eigenvalues --- 0.41692 0.525091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.58949 -0.53485 -0.17103 -0.17103 0.16907 R1 D18 D33 D21 D34 1 0.16907 -0.14801 0.14801 -0.14083 0.14083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05397 0.16907 -0.00095 -0.23453 2 R2 -0.57708 -0.53485 0.00000 0.00627 3 R3 0.00293 -0.00475 -0.03695 0.01106 4 R4 0.00399 -0.00501 0.00000 0.01805 5 R5 -0.05440 -0.17103 0.00000 0.01904 6 R6 -0.00004 0.02158 -0.01002 0.02125 7 R7 0.57789 0.58949 0.00000 0.03354 8 R8 -0.00306 -0.00217 0.00000 0.04284 9 R9 -0.00415 -0.00592 0.01762 0.05171 10 R10 -0.05440 -0.17103 0.00000 0.05622 11 R11 -0.00415 -0.00592 0.00000 0.05673 12 R12 -0.00306 -0.00217 -0.00118 0.05727 13 R13 0.05397 0.16907 0.00168 0.06150 14 R14 -0.00004 0.02158 0.00368 0.07308 15 R15 0.00399 -0.00501 0.00000 0.07327 16 R16 0.00293 -0.00475 0.01036 0.07782 17 A1 0.11243 0.10643 0.00000 0.07860 18 A2 -0.01244 -0.02272 0.00001 0.08093 19 A3 -0.02016 -0.01581 0.00000 0.08102 20 A4 0.00001 0.02183 0.00393 0.08183 21 A5 0.03831 0.00179 -0.00761 0.08350 22 A6 -0.01935 -0.00653 0.00000 0.10085 23 A7 -0.00004 -0.05125 0.00000 0.12367 24 A8 -0.00949 0.03285 -0.02092 0.15578 25 A9 0.00947 0.01714 0.00000 0.15808 26 A10 -0.11157 -0.11637 0.00561 0.15907 27 A11 0.02468 0.03235 0.00000 0.17462 28 A12 0.03404 0.03121 0.00973 0.32056 29 A13 -0.00159 0.00906 -0.00941 0.34411 30 A14 -0.03933 -0.02204 0.00104 0.34435 31 A15 0.02821 0.01151 0.00000 0.34435 32 A16 -0.11157 -0.11637 0.00000 0.34435 33 A17 -0.03933 -0.02204 0.00036 0.34439 34 A18 -0.00159 0.00906 0.00000 0.34439 35 A19 0.03404 0.03121 0.00000 0.34439 36 A20 0.02468 0.03235 -0.00712 0.34465 37 A21 0.02821 0.01151 0.00000 0.34598 38 A22 -0.00004 -0.05125 0.00000 0.38585 39 A23 0.00947 0.01714 0.01246 0.39338 40 A24 -0.00949 0.03285 0.00000 0.40713 41 A25 0.11243 0.10643 -0.01174 0.41692 42 A26 0.03831 0.00179 -0.06192 0.52509 43 A27 0.00001 0.02183 0.000001000.00000 44 A28 -0.02016 -0.01581 0.000001000.00000 45 A29 -0.01244 -0.02272 0.000001000.00000 46 A30 -0.01935 -0.00653 0.000001000.00000 47 D1 -0.05857 -0.06280 0.000001000.00000 48 D2 -0.05830 -0.07116 0.000001000.00000 49 D3 0.00496 0.02158 0.000001000.00000 50 D4 0.00523 0.01322 0.000001000.00000 51 D5 -0.16961 -0.12786 0.000001000.00000 52 D6 -0.16935 -0.13622 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00424 0.00185 0.000001000.00000 55 D9 0.01243 0.00221 0.000001000.00000 56 D10 -0.01243 -0.00221 0.000001000.00000 57 D11 -0.00818 -0.00036 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00424 -0.00185 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00818 0.00036 0.000001000.00000 62 D16 -0.06029 -0.05619 0.000001000.00000 63 D17 0.00227 -0.00415 0.000001000.00000 64 D18 -0.16913 -0.14801 0.000001000.00000 65 D19 -0.05907 -0.04901 0.000001000.00000 66 D20 0.00349 0.00302 0.000001000.00000 67 D21 -0.16791 -0.14083 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00203 -0.00077 0.000001000.00000 70 D24 0.01303 0.00531 0.000001000.00000 71 D25 -0.01303 -0.00531 0.000001000.00000 72 D26 -0.01099 -0.00608 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00203 0.00077 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01099 0.00608 0.000001000.00000 77 D31 0.06029 0.05619 0.000001000.00000 78 D32 0.05907 0.04901 0.000001000.00000 79 D33 0.16913 0.14801 0.000001000.00000 80 D34 0.16791 0.14083 0.000001000.00000 81 D35 -0.00227 0.00415 0.000001000.00000 82 D36 -0.00349 -0.00302 0.000001000.00000 83 D37 0.05857 0.06280 0.000001000.00000 84 D38 0.16961 0.12786 0.000001000.00000 85 D39 -0.00496 -0.02158 0.000001000.00000 86 D40 0.05830 0.07116 0.000001000.00000 87 D41 0.16935 0.13622 0.000001000.00000 88 D42 -0.00523 -0.01322 0.000001000.00000 RFO step: Lambda0=3.828996074D-06 Lambda=-4.24344558D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07392834 RMS(Int)= 0.00369382 Iteration 2 RMS(Cart)= 0.00420017 RMS(Int)= 0.00144574 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00144565 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144565 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61979 -0.01947 0.00000 -0.00884 -0.00883 2.61096 R2 4.72906 0.00983 0.00000 -0.11114 -0.11087 4.61819 R3 2.04032 -0.00467 0.00000 -0.00865 -0.00865 2.03167 R4 2.03592 -0.00426 0.00000 -0.00587 -0.00587 2.03004 R5 2.59386 -0.00983 0.00000 0.00197 0.00197 2.59583 R6 2.04907 -0.01076 0.00000 -0.01257 -0.01257 2.03650 R7 4.84846 0.01161 0.00000 -0.13831 -0.13858 4.70988 R8 2.04584 -0.00480 0.00000 -0.01128 -0.01128 2.03456 R9 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R10 2.59386 -0.00983 0.00000 0.00197 0.00197 2.59583 R11 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R12 2.04584 -0.00480 0.00000 -0.01128 -0.01128 2.03456 R13 2.61979 -0.01947 0.00000 -0.00884 -0.00883 2.61096 R14 2.04907 -0.01076 0.00000 -0.01257 -0.01257 2.03650 R15 2.03592 -0.00426 0.00000 -0.00587 -0.00587 2.03004 R16 2.04032 -0.00467 0.00000 -0.00865 -0.00865 2.03167 A1 1.53059 0.01136 0.00000 0.05979 0.06220 1.59280 A2 2.08842 -0.00088 0.00000 -0.00499 -0.00442 2.08400 A3 2.10937 -0.00074 0.00000 0.00687 0.00704 2.11641 A4 1.78187 -0.01417 0.00000 -0.04817 -0.04890 1.73296 A5 1.70397 0.00241 0.00000 -0.02855 -0.03015 1.67382 A6 2.03379 0.00163 0.00000 0.00368 0.00259 2.03638 A7 2.16209 0.00829 0.00000 -0.02935 -0.03040 2.13169 A8 2.05346 -0.00488 0.00000 0.01014 0.00899 2.06246 A9 2.05859 -0.00453 0.00000 0.00838 0.00725 2.06584 A10 1.50714 0.01120 0.00000 0.06590 0.06812 1.57526 A11 2.08260 -0.00155 0.00000 0.00217 0.00320 2.08580 A12 2.10347 -0.00091 0.00000 0.01284 0.01341 2.11688 A13 1.89436 -0.01816 0.00000 -0.09854 -0.09983 1.79454 A14 1.82913 -0.00209 0.00000 -0.06537 -0.06759 1.76154 A15 1.95175 0.00692 0.00000 0.03809 0.03219 1.98394 A16 1.50714 0.01120 0.00000 0.06590 0.06812 1.57526 A17 1.82913 -0.00209 0.00000 -0.06537 -0.06759 1.76154 A18 1.89436 -0.01816 0.00000 -0.09854 -0.09983 1.79454 A19 2.10347 -0.00091 0.00000 0.01284 0.01341 2.11688 A20 2.08260 -0.00155 0.00000 0.00217 0.00320 2.08580 A21 1.95175 0.00692 0.00000 0.03809 0.03219 1.98394 A22 2.16209 0.00829 0.00000 -0.02935 -0.03040 2.13169 A23 2.05859 -0.00453 0.00000 0.00838 0.00725 2.06584 A24 2.05346 -0.00488 0.00000 0.01014 0.00899 2.06246 A25 1.53059 0.01136 0.00000 0.05979 0.06220 1.59280 A26 1.70397 0.00241 0.00000 -0.02855 -0.03015 1.67382 A27 1.78187 -0.01417 0.00000 -0.04817 -0.04890 1.73296 A28 2.10937 -0.00074 0.00000 0.00687 0.00704 2.11641 A29 2.08842 -0.00088 0.00000 -0.00499 -0.00442 2.08400 A30 2.03379 0.00163 0.00000 0.00368 0.00259 2.03638 D1 -1.67467 0.02035 0.00000 0.12357 0.12298 -1.55169 D2 1.31958 0.01082 0.00000 0.03675 0.03666 1.35625 D3 0.11629 0.01044 0.00000 0.10190 0.10191 0.21820 D4 3.11054 0.00092 0.00000 0.01509 0.01560 3.12614 D5 2.90657 0.01079 0.00000 0.12086 0.12002 3.02659 D6 -0.38236 0.00126 0.00000 0.03404 0.03371 -0.34865 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10892 -0.00084 0.00000 -0.01388 -0.01355 -2.12247 D9 2.09190 0.00055 0.00000 0.00458 0.00390 2.09581 D10 -2.09190 -0.00055 0.00000 -0.00458 -0.00390 -2.09581 D11 2.08237 -0.00139 0.00000 -0.01846 -0.01746 2.06491 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10892 0.00084 0.00000 0.01388 0.01355 2.12247 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08237 0.00139 0.00000 0.01846 0.01746 -2.06491 D16 1.66223 -0.02033 0.00000 -0.12092 -0.12022 1.54200 D17 -0.24446 -0.00559 0.00000 -0.04521 -0.04474 -0.28920 D18 -2.78757 -0.01620 0.00000 -0.15675 -0.15632 -2.94388 D19 -1.33162 -0.01076 0.00000 -0.03399 -0.03388 -1.36550 D20 3.04487 0.00398 0.00000 0.04172 0.04161 3.08648 D21 0.50177 -0.00663 0.00000 -0.06982 -0.06997 0.43180 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10539 0.00190 0.00000 0.02569 0.02378 2.12917 D24 -2.09005 -0.00013 0.00000 -0.01371 -0.01146 -2.10151 D25 2.09005 0.00013 0.00000 0.01371 0.01146 2.10151 D26 -2.08775 0.00203 0.00000 0.03940 0.03524 -2.05251 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10539 -0.00190 0.00000 -0.02569 -0.02378 -2.12917 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08775 -0.00203 0.00000 -0.03940 -0.03524 2.05251 D31 -1.66223 0.02033 0.00000 0.12092 0.12022 -1.54200 D32 1.33162 0.01076 0.00000 0.03399 0.03388 1.36550 D33 2.78757 0.01620 0.00000 0.15675 0.15632 2.94388 D34 -0.50177 0.00663 0.00000 0.06982 0.06997 -0.43180 D35 0.24446 0.00559 0.00000 0.04521 0.04474 0.28920 D36 -3.04487 -0.00398 0.00000 -0.04172 -0.04161 -3.08648 D37 1.67467 -0.02035 0.00000 -0.12357 -0.12298 1.55169 D38 -2.90657 -0.01079 0.00000 -0.12086 -0.12002 -3.02659 D39 -0.11629 -0.01044 0.00000 -0.10190 -0.10191 -0.21820 D40 -1.31958 -0.01082 0.00000 -0.03675 -0.03666 -1.35625 D41 0.38236 -0.00126 0.00000 -0.03404 -0.03371 0.34865 D42 -3.11054 -0.00092 0.00000 -0.01509 -0.01560 -3.12614 Item Value Threshold Converged? Maximum Force 0.020348 0.000450 NO RMS Force 0.008795 0.000300 NO Maximum Displacement 0.254223 0.001800 NO RMS Displacement 0.074640 0.001200 NO Predicted change in Energy=-2.513771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671734 0.200129 -2.772229 2 6 0 0.654324 -0.748893 -1.768216 3 6 0 1.077970 -0.469946 -0.491645 4 6 0 -1.215792 0.293483 0.114733 5 6 0 -1.650736 0.018297 -1.158852 6 6 0 -1.577373 0.948695 -2.177656 7 1 0 1.206833 1.120073 -2.619788 8 1 0 0.437090 -0.058677 -3.788093 9 1 0 0.099844 -1.657506 -1.936562 10 1 0 1.676883 0.406372 -0.311272 11 1 0 1.229819 -1.252983 0.230268 12 1 0 -1.439362 -0.364603 0.935892 13 1 0 -1.056576 1.316145 0.411344 14 1 0 -1.853609 -1.007341 -1.420148 15 1 0 -2.015372 0.757572 -3.139761 16 1 0 -1.361783 1.974982 -1.940749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381660 0.000000 3 C 2.411450 1.373653 0.000000 4 C 3.450510 2.851207 2.492361 0.000000 5 C 2.833711 2.504637 2.851207 1.373653 0.000000 6 C 2.443840 2.833711 3.450510 2.411450 1.381660 7 H 1.075113 2.126846 2.659654 3.745660 3.393220 8 H 1.074252 2.145575 3.383259 4.253009 3.358251 9 H 2.115704 1.077667 2.110643 3.121709 2.545128 10 H 2.666303 2.122016 1.076645 2.926054 3.455726 11 H 3.382008 2.139916 1.075808 2.895845 3.441424 12 H 4.304162 3.441424 2.895845 1.075808 2.139916 13 H 3.790473 3.455726 2.926054 1.076645 2.122016 14 H 3.108612 2.545128 3.121709 2.110643 1.077667 15 H 2.768820 3.358251 4.253009 3.383259 2.145575 16 H 2.824297 3.393220 3.745660 2.659654 2.126846 6 7 8 9 10 6 C 0.000000 7 H 2.824297 0.000000 8 H 2.768820 1.829452 0.000000 9 H 3.108612 3.067111 2.469445 0.000000 10 H 3.790473 2.461618 3.720436 3.064019 0.000000 11 H 4.304162 3.708739 4.266382 2.477022 1.801830 12 H 3.382008 4.674342 5.092219 3.505958 3.443952 13 H 2.666303 3.788037 4.664380 3.961384 2.970128 14 H 2.115704 3.915525 3.428473 2.122587 3.961384 15 H 1.074252 3.283959 2.664801 3.428473 4.664380 16 H 1.075113 2.791012 3.283959 3.915525 3.788037 11 12 13 14 15 11 H 0.000000 12 H 2.900285 0.000000 13 H 3.443952 1.801830 0.000000 14 H 3.505958 2.477022 3.064019 0.000000 15 H 5.092219 4.266382 3.720436 2.469445 0.000000 16 H 4.674342 3.708739 2.461618 3.067111 1.829452 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762273 0.957380 1.221920 2 6 0 0.407202 0.222268 1.252318 3 6 0 0.407202 -1.151371 1.246180 4 6 0 0.407202 -1.151371 -1.246180 5 6 0 0.407202 0.222268 -1.252318 6 6 0 -0.762273 0.957380 -1.221920 7 1 0 -1.701109 0.463090 1.395506 8 1 0 -0.752123 2.025888 1.332401 9 1 0 1.335581 0.735092 1.061293 10 1 0 -0.498201 -1.682732 1.485064 11 1 0 1.303068 -1.711002 1.450142 12 1 0 1.303068 -1.711002 -1.450142 13 1 0 -0.498201 -1.682732 -1.485064 14 1 0 1.335581 0.735092 -1.061293 15 1 0 -0.752123 2.025888 -1.332401 16 1 0 -1.701109 0.463090 -1.395506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4806489 3.4195599 2.2621540 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8955627649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008204 Ang= -0.94 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.568790267 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016539375 -0.004971292 0.008750647 2 6 0.029447228 0.005862117 -0.008067893 3 6 -0.002912647 -0.003919368 -0.000518481 4 6 -0.000420645 -0.004748777 -0.001177265 5 6 -0.020743265 0.022566942 0.005200447 6 6 0.012593641 -0.014667589 0.001049055 7 1 -0.001252757 -0.000576303 -0.000971772 8 1 -0.001930481 0.000783749 0.002326195 9 1 0.010265805 -0.001315500 -0.002253682 10 1 -0.005659311 0.002319918 -0.000080303 11 1 -0.009521876 0.001185440 0.000313908 12 1 0.007416789 -0.004452230 -0.004163991 13 1 0.005199383 -0.001294164 -0.002950903 14 1 -0.008875041 0.005055119 0.002806384 15 1 0.002823276 -0.000798436 0.001069493 16 1 0.000109276 -0.001029626 -0.001331839 ------------------------------------------------------------------- Cartesian Forces: Max 0.029447228 RMS 0.008215654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013889389 RMS 0.005619542 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23377 0.00607 0.01446 0.01760 0.01944 Eigenvalues --- 0.02305 0.03567 0.04482 0.05557 0.05718 Eigenvalues --- 0.05764 0.05965 0.06452 0.07317 0.07490 Eigenvalues --- 0.07740 0.07786 0.07875 0.08002 0.08425 Eigenvalues --- 0.08591 0.09670 0.12955 0.15518 0.15521 Eigenvalues --- 0.15719 0.17629 0.31975 0.34421 0.34435 Eigenvalues --- 0.34435 0.34437 0.34439 0.34439 0.34442 Eigenvalues --- 0.34462 0.34598 0.38605 0.39271 0.40637 Eigenvalues --- 0.41713 0.519451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.59400 -0.53478 -0.17104 -0.17104 0.16875 R1 D18 D33 D34 D21 1 0.16875 -0.14497 0.14497 0.14097 -0.14097 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05407 0.16875 -0.00179 -0.23377 2 R2 -0.57708 -0.53478 0.00000 0.00607 3 R3 0.00298 -0.00470 -0.02758 0.01446 4 R4 0.00405 -0.00501 0.00000 0.01760 5 R5 -0.05419 -0.17104 0.00000 0.01944 6 R6 -0.00002 0.02168 -0.01443 0.02305 7 R7 0.57711 0.59400 0.00000 0.03567 8 R8 -0.00302 -0.00207 0.00000 0.04482 9 R9 -0.00410 -0.00588 0.01310 0.05557 10 R10 -0.05419 -0.17104 -0.00729 0.05718 11 R11 -0.00410 -0.00588 0.00000 0.05764 12 R12 -0.00302 -0.00207 0.00000 0.05965 13 R13 0.05407 0.16875 0.00093 0.06452 14 R14 -0.00002 0.02168 0.00300 0.07317 15 R15 0.00405 -0.00501 0.00000 0.07490 16 R16 0.00298 -0.00470 0.00000 0.07740 17 A1 0.11082 0.10460 -0.00458 0.07786 18 A2 -0.01075 -0.02104 0.00000 0.07875 19 A3 -0.02087 -0.01626 -0.00087 0.08002 20 A4 0.00183 0.02361 -0.00145 0.08425 21 A5 0.03756 0.00152 0.00099 0.08591 22 A6 -0.01772 -0.00536 0.00000 0.09670 23 A7 -0.00003 -0.04970 0.00000 0.12955 24 A8 -0.00960 0.03114 0.00000 0.15518 25 A9 0.00958 0.01684 0.00765 0.15521 26 A10 -0.11032 -0.11052 0.00816 0.15719 27 A11 0.01771 0.02535 0.00000 0.17629 28 A12 0.03018 0.02614 0.00991 0.31975 29 A13 -0.00238 0.00880 -0.00296 0.34421 30 A14 -0.03778 -0.02270 0.00000 0.34435 31 A15 0.02309 0.00801 0.00000 0.34435 32 A16 -0.11032 -0.11052 -0.00064 0.34437 33 A17 -0.03778 -0.02270 0.00000 0.34439 34 A18 -0.00238 0.00880 0.00000 0.34439 35 A19 0.03018 0.02614 0.00014 0.34442 36 A20 0.01771 0.02535 -0.00315 0.34462 37 A21 0.02309 0.00801 0.00000 0.34598 38 A22 -0.00003 -0.04970 0.00000 0.38605 39 A23 0.00958 0.01684 0.00695 0.39271 40 A24 -0.00960 0.03114 0.00000 0.40637 41 A25 0.11082 0.10460 -0.00604 0.41713 42 A26 0.03756 0.00152 -0.03493 0.51945 43 A27 0.00183 0.02361 0.000001000.00000 44 A28 -0.02087 -0.01626 0.000001000.00000 45 A29 -0.01075 -0.02104 0.000001000.00000 46 A30 -0.01772 -0.00536 0.000001000.00000 47 D1 -0.06066 -0.06650 0.000001000.00000 48 D2 -0.05966 -0.07230 0.000001000.00000 49 D3 0.00419 0.01852 0.000001000.00000 50 D4 0.00520 0.01273 0.000001000.00000 51 D5 -0.17082 -0.13097 0.000001000.00000 52 D6 -0.16981 -0.13677 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00275 0.00216 0.000001000.00000 55 D9 0.01162 0.00248 0.000001000.00000 56 D10 -0.01162 -0.00248 0.000001000.00000 57 D11 -0.00888 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00275 -0.00216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00888 0.00032 0.000001000.00000 62 D16 -0.06155 -0.05295 0.000001000.00000 63 D17 0.00320 -0.00223 0.000001000.00000 64 D18 -0.17065 -0.14497 0.000001000.00000 65 D19 -0.06010 -0.04895 0.000001000.00000 66 D20 0.00465 0.00177 0.000001000.00000 67 D21 -0.16920 -0.14097 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00079 -0.00150 0.000001000.00000 70 D24 0.01140 0.00199 0.000001000.00000 71 D25 -0.01140 -0.00199 0.000001000.00000 72 D26 -0.01060 -0.00349 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00079 0.00150 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01060 0.00349 0.000001000.00000 77 D31 0.06155 0.05295 0.000001000.00000 78 D32 0.06010 0.04895 0.000001000.00000 79 D33 0.17065 0.14497 0.000001000.00000 80 D34 0.16920 0.14097 0.000001000.00000 81 D35 -0.00320 0.00223 0.000001000.00000 82 D36 -0.00465 -0.00177 0.000001000.00000 83 D37 0.06066 0.06650 0.000001000.00000 84 D38 0.17082 0.13097 0.000001000.00000 85 D39 -0.00419 -0.01852 0.000001000.00000 86 D40 0.05966 0.07230 0.000001000.00000 87 D41 0.16981 0.13677 0.000001000.00000 88 D42 -0.00520 -0.01273 0.000001000.00000 RFO step: Lambda0=1.372000215D-05 Lambda=-2.82866286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06559455 RMS(Int)= 0.00218780 Iteration 2 RMS(Cart)= 0.00300199 RMS(Int)= 0.00069347 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00069345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069345 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 -0.01084 0.00000 -0.00438 -0.00437 2.60659 R2 4.61819 0.00117 0.00000 -0.15757 -0.15747 4.46071 R3 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R4 2.03004 -0.00197 0.00000 -0.00295 -0.00295 2.02709 R5 2.59583 -0.00593 0.00000 -0.00375 -0.00376 2.59207 R6 2.03650 -0.00382 0.00000 -0.00099 -0.00099 2.03550 R7 4.70988 0.00089 0.00000 -0.16644 -0.16653 4.54335 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 2.03298 -0.00200 0.00000 -0.00431 -0.00431 2.02867 R10 2.59583 -0.00593 0.00000 -0.00375 -0.00376 2.59207 R11 2.03298 -0.00200 0.00000 -0.00431 -0.00431 2.02867 R12 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R13 2.61096 -0.01084 0.00000 -0.00438 -0.00437 2.60659 R14 2.03650 -0.00382 0.00000 -0.00099 -0.00099 2.03550 R15 2.03004 -0.00197 0.00000 -0.00295 -0.00295 2.02709 R16 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 A1 1.59280 0.00752 0.00000 0.05630 0.05636 1.64916 A2 2.08400 0.00013 0.00000 0.00026 0.00107 2.08508 A3 2.11641 -0.00087 0.00000 -0.00099 -0.00144 2.11497 A4 1.73296 -0.00985 0.00000 -0.05005 -0.05020 1.68277 A5 1.67382 0.00268 0.00000 -0.00130 -0.00147 1.67235 A6 2.03638 0.00052 0.00000 -0.00145 -0.00184 2.03454 A7 2.13169 0.00737 0.00000 -0.00449 -0.00495 2.12675 A8 2.06246 -0.00431 0.00000 -0.00215 -0.00259 2.05986 A9 2.06584 -0.00414 0.00000 -0.00438 -0.00482 2.06102 A10 1.57526 0.00754 0.00000 0.05829 0.05835 1.63362 A11 2.08580 -0.00038 0.00000 0.00255 0.00369 2.08949 A12 2.11688 -0.00106 0.00000 -0.00059 -0.00028 2.11660 A13 1.79454 -0.01240 0.00000 -0.08434 -0.08465 1.70989 A14 1.76154 -0.00072 0.00000 -0.03568 -0.03602 1.72552 A15 1.98394 0.00369 0.00000 0.02442 0.02152 2.00546 A16 1.57526 0.00754 0.00000 0.05829 0.05835 1.63362 A17 1.76154 -0.00072 0.00000 -0.03568 -0.03602 1.72552 A18 1.79454 -0.01240 0.00000 -0.08434 -0.08465 1.70989 A19 2.11688 -0.00106 0.00000 -0.00059 -0.00028 2.11660 A20 2.08580 -0.00038 0.00000 0.00255 0.00369 2.08949 A21 1.98394 0.00369 0.00000 0.02442 0.02152 2.00546 A22 2.13169 0.00737 0.00000 -0.00449 -0.00495 2.12675 A23 2.06584 -0.00414 0.00000 -0.00438 -0.00482 2.06102 A24 2.06246 -0.00431 0.00000 -0.00215 -0.00259 2.05986 A25 1.59280 0.00752 0.00000 0.05630 0.05636 1.64916 A26 1.67382 0.00268 0.00000 -0.00130 -0.00147 1.67235 A27 1.73296 -0.00985 0.00000 -0.05005 -0.05020 1.68277 A28 2.11641 -0.00087 0.00000 -0.00099 -0.00144 2.11497 A29 2.08400 0.00013 0.00000 0.00026 0.00107 2.08508 A30 2.03638 0.00052 0.00000 -0.00145 -0.00184 2.03454 D1 -1.55169 0.01389 0.00000 0.10411 0.10413 -1.44756 D2 1.35625 0.00791 0.00000 0.04895 0.04894 1.40518 D3 0.21820 0.00688 0.00000 0.07891 0.07901 0.29721 D4 3.12614 0.00090 0.00000 0.02374 0.02382 -3.13323 D5 3.02659 0.00620 0.00000 0.07108 0.07108 3.09767 D6 -0.34865 0.00022 0.00000 0.01591 0.01589 -0.33277 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12247 -0.00038 0.00000 -0.00648 -0.00692 -2.12939 D9 2.09581 0.00047 0.00000 0.00562 0.00479 2.10060 D10 -2.09581 -0.00047 0.00000 -0.00562 -0.00479 -2.10060 D11 2.06491 -0.00085 0.00000 -0.01210 -0.01171 2.05320 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12247 0.00038 0.00000 0.00648 0.00692 2.12939 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06491 0.00085 0.00000 0.01210 0.01171 -2.05320 D16 1.54200 -0.01379 0.00000 -0.10304 -0.10301 1.43899 D17 -0.28920 -0.00378 0.00000 -0.03985 -0.03974 -0.32895 D18 -2.94388 -0.01009 0.00000 -0.10877 -0.10887 -3.05275 D19 -1.36550 -0.00778 0.00000 -0.04805 -0.04807 -1.41357 D20 3.08648 0.00222 0.00000 0.01513 0.01520 3.10168 D21 0.43180 -0.00408 0.00000 -0.05379 -0.05392 0.37787 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12917 0.00056 0.00000 0.00834 0.00759 2.13676 D24 -2.10151 0.00011 0.00000 -0.00647 -0.00491 -2.10642 D25 2.10151 -0.00011 0.00000 0.00647 0.00491 2.10642 D26 -2.05251 0.00045 0.00000 0.01481 0.01250 -2.04001 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12917 -0.00056 0.00000 -0.00834 -0.00759 -2.13676 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05251 -0.00045 0.00000 -0.01481 -0.01250 2.04001 D31 -1.54200 0.01379 0.00000 0.10304 0.10301 -1.43899 D32 1.36550 0.00778 0.00000 0.04805 0.04807 1.41357 D33 2.94388 0.01009 0.00000 0.10877 0.10887 3.05275 D34 -0.43180 0.00408 0.00000 0.05379 0.05392 -0.37787 D35 0.28920 0.00378 0.00000 0.03985 0.03974 0.32895 D36 -3.08648 -0.00222 0.00000 -0.01513 -0.01520 -3.10168 D37 1.55169 -0.01389 0.00000 -0.10411 -0.10413 1.44756 D38 -3.02659 -0.00620 0.00000 -0.07108 -0.07108 -3.09767 D39 -0.21820 -0.00688 0.00000 -0.07891 -0.07901 -0.29721 D40 -1.35625 -0.00791 0.00000 -0.04895 -0.04894 -1.40518 D41 0.34865 -0.00022 0.00000 -0.01591 -0.01589 0.33277 D42 -3.12614 -0.00090 0.00000 -0.02374 -0.02382 3.13323 Item Value Threshold Converged? Maximum Force 0.013889 0.000450 NO RMS Force 0.005620 0.000300 NO Maximum Displacement 0.241389 0.001800 NO RMS Displacement 0.065666 0.001200 NO Predicted change in Energy=-1.479690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632620 0.208900 -2.759974 2 6 0 0.687567 -0.758361 -1.778147 3 6 0 1.035393 -0.458852 -0.485562 4 6 0 -1.177266 0.277583 0.099376 5 6 0 -1.683591 0.030828 -1.151309 6 6 0 -1.539795 0.931942 -2.185675 7 1 0 1.119703 1.153039 -2.599596 8 1 0 0.398193 -0.043621 -3.775820 9 1 0 0.197892 -1.699078 -1.966576 10 1 0 1.558189 0.456174 -0.272665 11 1 0 1.153805 -1.229390 0.252482 12 1 0 -1.363361 -0.391605 0.917919 13 1 0 -0.928838 1.283928 0.384805 14 1 0 -1.958531 -0.981359 -1.396505 15 1 0 -1.974395 0.746044 -3.148604 16 1 0 -1.273689 1.949628 -1.966880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379346 0.000000 3 C 2.404385 1.371665 0.000000 4 C 3.384713 2.841809 2.404236 0.000000 5 C 2.825659 2.576459 2.841809 1.371665 0.000000 6 C 2.360508 2.825659 3.384713 2.404385 1.379346 7 H 1.074416 2.124846 2.659783 3.650608 3.348933 8 H 1.072691 2.141329 3.377016 4.195520 3.350736 9 H 2.111598 1.077142 2.105462 3.172760 2.682762 10 H 2.665432 2.121216 1.075135 2.766410 3.385568 11 H 3.378639 2.136048 1.073526 2.779983 3.407286 12 H 4.227463 3.407286 2.779983 1.073526 2.136048 13 H 3.671984 3.385568 2.766410 1.075135 2.121216 14 H 3.160669 2.682762 3.172760 2.105462 1.077142 15 H 2.689997 3.350736 4.195520 3.377016 2.141329 16 H 2.700582 3.348933 3.650608 2.659783 2.124846 6 7 8 9 10 6 C 0.000000 7 H 2.700582 0.000000 8 H 2.689997 1.826492 0.000000 9 H 3.160669 3.063498 2.460492 0.000000 10 H 3.671984 2.468299 3.723907 3.060205 0.000000 11 H 4.227463 3.716380 4.266640 2.461422 1.811196 12 H 3.378639 4.574325 5.025471 3.530908 3.266753 13 H 2.665432 3.622196 4.564450 3.961923 2.702359 14 H 2.111598 3.934286 3.477735 2.343130 3.961923 15 H 1.072691 3.168674 2.578013 3.477735 4.564450 16 H 1.074416 2.600617 3.168674 3.934286 3.622196 11 12 13 14 15 11 H 0.000000 12 H 2.735108 0.000000 13 H 3.266753 1.811196 0.000000 14 H 3.530908 2.461422 3.060205 0.000000 15 H 5.025471 4.266640 3.723907 2.460492 0.000000 16 H 4.574325 3.716380 2.468299 3.063498 1.826492 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756428 0.957098 1.180254 2 6 0 0.405026 0.220918 1.288229 3 6 0 0.405026 -1.148042 1.202118 4 6 0 0.405026 -1.148042 -1.202118 5 6 0 0.405026 0.220918 -1.288229 6 6 0 -0.756428 0.957098 -1.180254 7 1 0 -1.705395 0.467795 1.300308 8 1 0 -0.749665 2.024241 1.289006 9 1 0 1.343588 0.736405 1.171565 10 1 0 -0.510609 -1.691465 1.351180 11 1 0 1.300336 -1.716821 1.367554 12 1 0 1.300336 -1.716821 -1.367554 13 1 0 -0.510609 -1.691465 -1.351180 14 1 0 1.343588 0.736405 -1.171565 15 1 0 -0.749665 2.024241 -1.289006 16 1 0 -1.705395 0.467795 -1.300308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4939703 3.5211120 2.3101829 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2357075873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001111 Ang= 0.13 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.583715363 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016886468 -0.001674790 0.005672997 2 6 0.020452144 0.005233166 -0.003981582 3 6 -0.006436383 -0.002149279 0.001352893 4 6 0.003860719 -0.005576448 -0.001369245 5 6 -0.013025663 0.016375533 0.004868598 6 6 0.013314860 -0.011726651 -0.002311015 7 1 -0.000175847 -0.000406431 -0.001132458 8 1 0.000081820 -0.000020571 0.000687367 9 1 0.007750987 -0.001170905 -0.001872383 10 1 -0.002862850 0.001012308 0.000038445 11 1 -0.004891005 0.000164203 0.000019235 12 1 0.003495386 -0.002627027 -0.002197788 13 1 0.002574679 -0.000797456 -0.001399017 14 1 -0.006877566 0.003697894 0.001994816 15 1 0.000239436 -0.000073030 0.000645699 16 1 -0.000614247 -0.000260519 -0.001016562 ------------------------------------------------------------------- Cartesian Forces: Max 0.020452144 RMS 0.006223714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010169414 RMS 0.003822046 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23333 0.00599 0.01384 0.01692 0.01963 Eigenvalues --- 0.02305 0.03709 0.04729 0.05514 0.05781 Eigenvalues --- 0.05885 0.06094 0.06576 0.07160 0.07453 Eigenvalues --- 0.07735 0.07892 0.07896 0.07944 0.08674 Eigenvalues --- 0.08840 0.09244 0.13617 0.15307 0.15345 Eigenvalues --- 0.15679 0.17989 0.31811 0.34423 0.34435 Eigenvalues --- 0.34435 0.34437 0.34439 0.34439 0.34442 Eigenvalues --- 0.34463 0.34598 0.38561 0.39168 0.40602 Eigenvalues --- 0.41707 0.516301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59522 -0.53969 -0.17072 -0.17072 0.16847 R13 D33 D18 D34 D21 1 0.16847 0.14393 -0.14393 0.14074 -0.14074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05431 0.16847 -0.00015 -0.23333 2 R2 -0.57750 -0.53969 0.00000 0.00599 3 R3 0.00312 -0.00473 -0.02288 0.01384 4 R4 0.00421 -0.00503 0.00000 0.01692 5 R5 -0.05378 -0.17072 0.00000 0.01963 6 R6 0.00009 0.02172 -0.00958 0.02305 7 R7 0.57845 0.59522 0.00000 0.03709 8 R8 -0.00289 -0.00210 0.00000 0.04729 9 R9 -0.00396 -0.00590 0.00377 0.05514 10 R10 -0.05378 -0.17072 0.00000 0.05781 11 R11 -0.00396 -0.00590 -0.00930 0.05885 12 R12 -0.00289 -0.00210 0.00000 0.06094 13 R13 0.05431 0.16847 0.00085 0.06576 14 R14 0.00009 0.02172 0.00224 0.07160 15 R15 0.00421 -0.00503 0.00000 0.07453 16 R16 0.00312 -0.00473 0.00000 0.07735 17 A1 0.10926 0.10499 -0.00082 0.07892 18 A2 -0.00965 -0.02002 0.00000 0.07896 19 A3 -0.02414 -0.01856 -0.00059 0.07944 20 A4 0.00255 0.02252 -0.00062 0.08674 21 A5 0.03899 0.00236 0.00041 0.08840 22 A6 -0.01698 -0.00515 0.00000 0.09244 23 A7 0.00020 -0.04829 0.00000 0.13617 24 A8 -0.00928 0.03009 0.00000 0.15307 25 A9 0.00929 0.01605 0.00290 0.15345 26 A10 -0.11071 -0.10465 -0.00687 0.15679 27 A11 0.01252 0.02076 0.00000 0.17989 28 A12 0.02905 0.02389 0.00757 0.31811 29 A13 -0.00076 0.00763 -0.00096 0.34423 30 A14 -0.03798 -0.02617 0.00000 0.34435 31 A15 0.01951 0.00613 0.00000 0.34435 32 A16 -0.11071 -0.10465 -0.00024 0.34437 33 A17 -0.03798 -0.02617 0.00000 0.34439 34 A18 -0.00076 0.00763 0.00000 0.34439 35 A19 0.02905 0.02389 -0.00015 0.34442 36 A20 0.01252 0.02076 -0.00125 0.34463 37 A21 0.01951 0.00613 0.00000 0.34598 38 A22 0.00020 -0.04829 0.00000 0.38561 39 A23 0.00929 0.01605 0.00652 0.39168 40 A24 -0.00928 0.03009 0.00000 0.40602 41 A25 0.10926 0.10499 -0.00217 0.41707 42 A26 0.03899 0.00236 -0.01999 0.51630 43 A27 0.00255 0.02252 0.000001000.00000 44 A28 -0.02414 -0.01856 0.000001000.00000 45 A29 -0.00965 -0.02002 0.000001000.00000 46 A30 -0.01698 -0.00515 0.000001000.00000 47 D1 -0.06198 -0.06507 0.000001000.00000 48 D2 -0.05965 -0.07046 0.000001000.00000 49 D3 0.00344 0.01921 0.000001000.00000 50 D4 0.00577 0.01382 0.000001000.00000 51 D5 -0.17222 -0.13031 0.000001000.00000 52 D6 -0.16989 -0.13570 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00003 0.00074 0.000001000.00000 55 D9 0.00983 0.00166 0.000001000.00000 56 D10 -0.00983 -0.00166 0.000001000.00000 57 D11 -0.00987 -0.00091 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00003 -0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00987 0.00091 0.000001000.00000 62 D16 -0.05933 -0.05105 0.000001000.00000 63 D17 0.00515 -0.00141 0.000001000.00000 64 D18 -0.16907 -0.14393 0.000001000.00000 65 D19 -0.05873 -0.04786 0.000001000.00000 66 D20 0.00576 0.00178 0.000001000.00000 67 D21 -0.16846 -0.14074 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00165 -0.00353 0.000001000.00000 70 D24 0.00948 -0.00146 0.000001000.00000 71 D25 -0.00948 0.00146 0.000001000.00000 72 D26 -0.01112 -0.00207 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00165 0.00353 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01112 0.00207 0.000001000.00000 77 D31 0.05933 0.05105 0.000001000.00000 78 D32 0.05873 0.04786 0.000001000.00000 79 D33 0.16907 0.14393 0.000001000.00000 80 D34 0.16846 0.14074 0.000001000.00000 81 D35 -0.00515 0.00141 0.000001000.00000 82 D36 -0.00576 -0.00178 0.000001000.00000 83 D37 0.06198 0.06507 0.000001000.00000 84 D38 0.17222 0.13031 0.000001000.00000 85 D39 -0.00344 -0.01921 0.000001000.00000 86 D40 0.05965 0.07046 0.000001000.00000 87 D41 0.16989 0.13570 0.000001000.00000 88 D42 -0.00577 -0.01382 0.000001000.00000 RFO step: Lambda0=1.007054758D-07 Lambda=-2.02115060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.06181468 RMS(Int)= 0.00194793 Iteration 2 RMS(Cart)= 0.00280670 RMS(Int)= 0.00046450 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00046449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046449 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60659 -0.00468 0.00000 0.00121 0.00121 2.60780 R2 4.46071 -0.00204 0.00000 -0.16960 -0.16958 4.29114 R3 2.03035 -0.00061 0.00000 -0.00058 -0.00058 2.02977 R4 2.02709 -0.00066 0.00000 -0.00053 -0.00053 2.02656 R5 2.59207 -0.00256 0.00000 0.00118 0.00118 2.59325 R6 2.03550 -0.00217 0.00000 0.00043 0.00043 2.03594 R7 4.54335 -0.00119 0.00000 -0.17758 -0.17760 4.36574 R8 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R9 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R10 2.59207 -0.00256 0.00000 0.00118 0.00118 2.59325 R11 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R12 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R13 2.60659 -0.00468 0.00000 0.00121 0.00121 2.60780 R14 2.03550 -0.00217 0.00000 0.00043 0.00043 2.03594 R15 2.02709 -0.00066 0.00000 -0.00053 -0.00053 2.02656 R16 2.03035 -0.00061 0.00000 -0.00058 -0.00058 2.02977 A1 1.64916 0.00527 0.00000 0.05462 0.05418 1.70334 A2 2.08508 0.00025 0.00000 -0.00038 0.00028 2.08536 A3 2.11497 -0.00089 0.00000 -0.00374 -0.00485 2.11012 A4 1.68277 -0.00687 0.00000 -0.04617 -0.04607 1.63670 A5 1.67235 0.00306 0.00000 0.01749 0.01757 1.68992 A6 2.03454 0.00007 0.00000 -0.00519 -0.00517 2.02937 A7 2.12675 0.00481 0.00000 -0.00275 -0.00313 2.12361 A8 2.05986 -0.00305 0.00000 -0.00453 -0.00473 2.05513 A9 2.06102 -0.00263 0.00000 -0.00305 -0.00328 2.05775 A10 1.63362 0.00505 0.00000 0.05641 0.05597 1.68959 A11 2.08949 0.00000 0.00000 0.00135 0.00250 2.09199 A12 2.11660 -0.00083 0.00000 -0.00299 -0.00312 2.11348 A13 1.70989 -0.00848 0.00000 -0.07367 -0.07361 1.63628 A14 1.72552 0.00079 0.00000 -0.01098 -0.01095 1.71456 A15 2.00546 0.00172 0.00000 0.01138 0.01019 2.01564 A16 1.63362 0.00505 0.00000 0.05641 0.05597 1.68959 A17 1.72552 0.00079 0.00000 -0.01098 -0.01095 1.71456 A18 1.70989 -0.00848 0.00000 -0.07367 -0.07361 1.63628 A19 2.11660 -0.00083 0.00000 -0.00299 -0.00312 2.11348 A20 2.08949 0.00000 0.00000 0.00135 0.00250 2.09199 A21 2.00546 0.00172 0.00000 0.01138 0.01019 2.01564 A22 2.12675 0.00481 0.00000 -0.00275 -0.00313 2.12361 A23 2.06102 -0.00263 0.00000 -0.00305 -0.00328 2.05775 A24 2.05986 -0.00305 0.00000 -0.00453 -0.00473 2.05513 A25 1.64916 0.00527 0.00000 0.05462 0.05418 1.70334 A26 1.67235 0.00306 0.00000 0.01749 0.01757 1.68992 A27 1.68277 -0.00687 0.00000 -0.04617 -0.04607 1.63670 A28 2.11497 -0.00089 0.00000 -0.00374 -0.00485 2.11012 A29 2.08508 0.00025 0.00000 -0.00038 0.00028 2.08536 A30 2.03454 0.00007 0.00000 -0.00519 -0.00517 2.02937 D1 -1.44756 0.01011 0.00000 0.10130 0.10140 -1.34616 D2 1.40518 0.00621 0.00000 0.05981 0.05984 1.46502 D3 0.29721 0.00527 0.00000 0.07965 0.07970 0.37691 D4 -3.13323 0.00137 0.00000 0.03816 0.03815 -3.09509 D5 3.09767 0.00334 0.00000 0.04704 0.04722 -3.13829 D6 -0.33277 -0.00055 0.00000 0.00556 0.00567 -0.32710 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12939 -0.00047 0.00000 -0.00818 -0.00918 -2.13857 D9 2.10060 0.00011 0.00000 0.00200 0.00119 2.10179 D10 -2.10060 -0.00011 0.00000 -0.00200 -0.00119 -2.10179 D11 2.05320 -0.00058 0.00000 -0.01018 -0.01037 2.04283 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12939 0.00047 0.00000 0.00818 0.00918 2.13857 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05320 0.00058 0.00000 0.01018 0.01037 -2.04283 D16 1.43899 -0.01017 0.00000 -0.10022 -0.10030 1.33869 D17 -0.32895 -0.00329 0.00000 -0.04818 -0.04819 -0.37714 D18 -3.05275 -0.00618 0.00000 -0.07794 -0.07809 -3.13084 D19 -1.41357 -0.00620 0.00000 -0.05848 -0.05845 -1.47202 D20 3.10168 0.00067 0.00000 -0.00643 -0.00634 3.09534 D21 0.37787 -0.00222 0.00000 -0.03619 -0.03624 0.34163 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.13676 0.00042 0.00000 0.00771 0.00781 2.14456 D24 -2.10642 0.00031 0.00000 -0.00116 0.00003 -2.10639 D25 2.10642 -0.00031 0.00000 0.00116 -0.00003 2.10639 D26 -2.04001 0.00011 0.00000 0.00887 0.00778 -2.03223 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.13676 -0.00042 0.00000 -0.00771 -0.00781 -2.14456 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04001 -0.00011 0.00000 -0.00887 -0.00778 2.03223 D31 -1.43899 0.01017 0.00000 0.10022 0.10030 -1.33869 D32 1.41357 0.00620 0.00000 0.05848 0.05845 1.47202 D33 3.05275 0.00618 0.00000 0.07794 0.07809 3.13084 D34 -0.37787 0.00222 0.00000 0.03619 0.03624 -0.34163 D35 0.32895 0.00329 0.00000 0.04818 0.04819 0.37714 D36 -3.10168 -0.00067 0.00000 0.00643 0.00634 -3.09534 D37 1.44756 -0.01011 0.00000 -0.10130 -0.10140 1.34616 D38 -3.09767 -0.00334 0.00000 -0.04704 -0.04722 3.13829 D39 -0.29721 -0.00527 0.00000 -0.07965 -0.07970 -0.37691 D40 -1.40518 -0.00621 0.00000 -0.05981 -0.05984 -1.46502 D41 0.33277 0.00055 0.00000 -0.00556 -0.00567 0.32710 D42 3.13323 -0.00137 0.00000 -0.03816 -0.03815 3.09509 Item Value Threshold Converged? Maximum Force 0.010169 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.223532 0.001800 NO RMS Displacement 0.061738 0.001200 NO Predicted change in Energy=-1.029656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589889 0.218551 -2.749346 2 6 0 0.718018 -0.758897 -1.783664 3 6 0 0.990748 -0.447784 -0.475228 4 6 0 -1.135416 0.259864 0.086844 5 6 0 -1.707495 0.048383 -1.142456 6 6 0 -1.499941 0.914106 -2.196879 7 1 0 1.031268 1.184072 -2.586046 8 1 0 0.373604 -0.038441 -3.767795 9 1 0 0.302520 -1.730235 -1.994836 10 1 0 1.445026 0.495253 -0.233086 11 1 0 1.098109 -1.215768 0.266050 12 1 0 -1.310955 -0.413963 0.902909 13 1 0 -0.810550 1.245973 0.363197 14 1 0 -2.061360 -0.943468 -1.369922 15 1 0 -1.950816 0.735193 -3.153312 16 1 0 -1.188754 1.922958 -1.999162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379987 0.000000 3 C 2.403394 1.372288 0.000000 4 C 3.319994 2.823453 2.310252 0.000000 5 C 2.808742 2.635519 2.823453 1.372288 0.000000 6 C 2.270772 2.808742 3.319994 2.403394 1.379987 7 H 1.074110 2.125340 2.668360 3.562726 3.297661 8 H 1.072409 2.138797 3.374822 4.150225 3.351256 9 H 2.109415 1.077372 2.104174 3.218935 2.816060 10 H 2.671963 2.122669 1.074393 2.610832 3.311350 11 H 3.377598 2.134133 1.072762 2.682954 3.384285 12 H 4.165603 3.384285 2.682954 1.072762 2.134133 13 H 3.564373 3.311350 2.610832 1.074393 2.122669 14 H 3.206591 2.816060 3.218935 2.104174 1.077372 15 H 2.623984 3.351256 4.150225 3.374822 2.138797 16 H 2.575141 3.297661 3.562726 2.668360 2.125340 6 7 8 9 10 6 C 0.000000 7 H 2.575141 0.000000 8 H 2.623984 1.823071 0.000000 9 H 3.206591 3.061664 2.451653 0.000000 10 H 3.564373 2.486380 3.731881 3.059719 0.000000 11 H 4.165603 3.728022 4.264142 2.451376 1.815786 12 H 3.377598 4.495835 4.979380 3.568305 3.116503 13 H 2.671963 3.477666 4.485202 3.956900 2.450869 14 H 2.109415 3.945850 3.535240 2.568550 3.956900 15 H 1.072409 3.068568 2.525674 3.535240 4.485202 16 H 1.074110 2.412236 3.068568 3.945850 3.477666 11 12 13 14 15 11 H 0.000000 12 H 2.617646 0.000000 13 H 3.116503 1.815786 0.000000 14 H 3.568305 2.451376 3.059719 0.000000 15 H 4.979380 4.264142 3.731881 2.451653 0.000000 16 H 4.495835 3.728022 2.486380 3.061664 1.823071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195669 1.202767 1.135386 2 6 0 0.452350 -0.001880 1.317760 3 6 0 -0.195669 -1.200545 1.155126 4 6 0 -0.195669 -1.200545 -1.155126 5 6 0 0.452350 -0.001880 -1.317760 6 6 0 -0.195669 1.202767 -1.135386 7 1 0 -1.266696 1.242905 1.206118 8 1 0 0.323676 2.132336 1.262837 9 1 0 1.529201 -0.002342 1.284275 10 1 0 -1.266902 -1.243401 1.225435 11 1 0 0.314654 -2.131548 1.308823 12 1 0 0.314654 -2.131548 -1.308823 13 1 0 -1.266902 -1.243401 -1.225435 14 1 0 1.529201 -0.002342 -1.284275 15 1 0 0.323676 2.132336 -1.262837 16 1 0 -1.266696 1.242905 -1.206118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5042712 3.6377951 2.3565967 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5968113501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968415 0.000000 0.000000 0.249346 Ang= 28.88 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.593819854 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.015598516 0.000019609 0.003917979 2 6 0.014640232 0.004056257 -0.001021864 3 6 -0.007178345 -0.001745783 0.000483421 4 6 0.004213743 -0.005537394 -0.002528187 5 6 -0.008330521 0.011701577 0.005050676 6 6 0.012590440 -0.009362478 -0.003534043 7 1 0.001178137 -0.000678478 -0.001237387 8 1 0.001292327 -0.000272410 -0.000043779 9 1 0.006151310 -0.000523678 -0.001213513 10 1 -0.000279702 -0.000112562 -0.000283603 11 1 -0.001700950 -0.000245208 -0.000205904 12 1 0.000949947 -0.001127501 -0.000906694 13 1 0.000003639 -0.000206866 -0.000358507 14 1 -0.005107485 0.003223569 0.001762858 15 1 -0.001070022 0.000513847 0.000580731 16 1 -0.001754235 0.000297499 -0.000462186 ------------------------------------------------------------------- Cartesian Forces: Max 0.015598516 RMS 0.004971531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007158057 RMS 0.002570729 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23290 0.00594 0.01523 0.01605 0.01977 Eigenvalues --- 0.02299 0.03833 0.04978 0.05385 0.05812 Eigenvalues --- 0.06169 0.06210 0.06546 0.06890 0.07120 Eigenvalues --- 0.07922 0.07996 0.08013 0.08058 0.08867 Eigenvalues --- 0.08955 0.09095 0.14348 0.15136 0.15170 Eigenvalues --- 0.15778 0.18392 0.31650 0.34423 0.34435 Eigenvalues --- 0.34435 0.34437 0.34439 0.34439 0.34442 Eigenvalues --- 0.34464 0.34598 0.38504 0.39071 0.40583 Eigenvalues --- 0.41677 0.514711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58929 -0.55160 -0.17008 -0.17008 0.16817 R13 D33 D18 D34 D21 1 0.16817 0.14534 -0.14534 0.14137 -0.14137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05431 0.16817 0.00239 -0.23290 2 R2 -0.57747 -0.55160 0.00000 0.00594 3 R3 0.00321 -0.00474 -0.01623 0.01523 4 R4 0.00431 -0.00505 0.00000 0.01605 5 R5 -0.05340 -0.17008 0.00000 0.01977 6 R6 0.00016 0.02185 -0.00607 0.02299 7 R7 0.58114 0.58929 0.00000 0.03833 8 R8 -0.00280 -0.00215 0.00000 0.04978 9 R9 -0.00386 -0.00595 0.00120 0.05385 10 R10 -0.05340 -0.17008 0.00000 0.05812 11 R11 -0.00386 -0.00595 0.00000 0.06169 12 R12 -0.00280 -0.00215 -0.00524 0.06210 13 R13 0.05431 0.16817 -0.00041 0.06546 14 R14 0.00016 0.02185 0.00141 0.06890 15 R15 0.00431 -0.00505 0.00000 0.07120 16 R16 0.00321 -0.00474 0.00000 0.07922 17 A1 0.10800 0.10723 -0.00024 0.07996 18 A2 -0.00949 -0.01980 0.00000 0.08013 19 A3 -0.02929 -0.02254 0.00015 0.08058 20 A4 0.00300 0.01985 0.00000 0.08867 21 A5 0.04045 0.00406 0.00033 0.08955 22 A6 -0.01702 -0.00600 -0.00014 0.09095 23 A7 0.00035 -0.04678 0.00000 0.14348 24 A8 -0.00863 0.02911 0.00000 0.15136 25 A9 0.00879 0.01478 0.00119 0.15170 26 A10 -0.11131 -0.09743 -0.00550 0.15778 27 A11 0.00891 0.01807 0.00000 0.18392 28 A12 0.03063 0.02375 0.00496 0.31650 29 A13 0.00109 0.00420 -0.00031 0.34423 30 A14 -0.03858 -0.03022 0.00000 0.34435 31 A15 0.01722 0.00544 0.00000 0.34435 32 A16 -0.11131 -0.09743 -0.00011 0.34437 33 A17 -0.03858 -0.03022 0.00000 0.34439 34 A18 0.00109 0.00420 0.00000 0.34439 35 A19 0.03063 0.02375 -0.00021 0.34442 36 A20 0.00891 0.01807 -0.00037 0.34464 37 A21 0.01722 0.00544 0.00000 0.34598 38 A22 0.00035 -0.04678 0.00000 0.38504 39 A23 0.00879 0.01478 0.00482 0.39071 40 A24 -0.00863 0.02911 0.00000 0.40583 41 A25 0.10800 0.10723 0.00023 0.41677 42 A26 0.04045 0.00406 -0.01283 0.51471 43 A27 0.00300 0.01985 0.000001000.00000 44 A28 -0.02929 -0.02254 0.000001000.00000 45 A29 -0.00949 -0.01980 0.000001000.00000 46 A30 -0.01702 -0.00600 0.000001000.00000 47 D1 -0.06266 -0.05950 0.000001000.00000 48 D2 -0.05930 -0.06604 0.000001000.00000 49 D3 0.00274 0.02285 0.000001000.00000 50 D4 0.00609 0.01631 0.000001000.00000 51 D5 -0.17261 -0.12724 0.000001000.00000 52 D6 -0.16926 -0.13378 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00371 -0.00198 0.000001000.00000 55 D9 0.00762 0.00023 0.000001000.00000 56 D10 -0.00762 -0.00023 0.000001000.00000 57 D11 -0.01133 -0.00222 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00371 0.00198 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01133 0.00222 0.000001000.00000 62 D16 -0.05656 -0.05216 0.000001000.00000 63 D17 0.00687 -0.00254 0.000001000.00000 64 D18 -0.16692 -0.14534 0.000001000.00000 65 D19 -0.05676 -0.04818 0.000001000.00000 66 D20 0.00667 0.00144 0.000001000.00000 67 D21 -0.16712 -0.14137 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00508 -0.00679 0.000001000.00000 70 D24 0.00711 -0.00481 0.000001000.00000 71 D25 -0.00711 0.00481 0.000001000.00000 72 D26 -0.01219 -0.00198 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00508 0.00679 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01219 0.00198 0.000001000.00000 77 D31 0.05656 0.05216 0.000001000.00000 78 D32 0.05676 0.04818 0.000001000.00000 79 D33 0.16692 0.14534 0.000001000.00000 80 D34 0.16712 0.14137 0.000001000.00000 81 D35 -0.00687 0.00254 0.000001000.00000 82 D36 -0.00667 -0.00144 0.000001000.00000 83 D37 0.06266 0.05950 0.000001000.00000 84 D38 0.17261 0.12724 0.000001000.00000 85 D39 -0.00274 -0.02285 0.000001000.00000 86 D40 0.05930 0.06604 0.000001000.00000 87 D41 0.16926 0.13378 0.000001000.00000 88 D42 -0.00609 -0.01631 0.000001000.00000 RFO step: Lambda0=2.446577358D-05 Lambda=-1.18431335D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05810702 RMS(Int)= 0.00207523 Iteration 2 RMS(Cart)= 0.00297101 RMS(Int)= 0.00051540 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00051538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051538 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60780 -0.00157 0.00000 0.00193 0.00193 2.60973 R2 4.29114 -0.00219 0.00000 -0.16757 -0.16756 4.12358 R3 2.02977 -0.00031 0.00000 -0.00027 -0.00027 2.02950 R4 2.02656 -0.00015 0.00000 0.00059 0.00059 2.02715 R5 2.59325 -0.00224 0.00000 0.00362 0.00362 2.59687 R6 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R7 4.36574 0.00056 0.00000 -0.18981 -0.18982 4.17592 R8 2.03031 -0.00028 0.00000 -0.00116 -0.00116 2.02915 R9 2.02723 -0.00014 0.00000 -0.00019 -0.00019 2.02704 R10 2.59325 -0.00224 0.00000 0.00362 0.00362 2.59687 R11 2.02723 -0.00014 0.00000 -0.00019 -0.00019 2.02704 R12 2.03031 -0.00028 0.00000 -0.00116 -0.00116 2.02915 R13 2.60780 -0.00157 0.00000 0.00193 0.00193 2.60973 R14 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R15 2.02656 -0.00015 0.00000 0.00059 0.00059 2.02715 R16 2.02977 -0.00031 0.00000 -0.00027 -0.00027 2.02950 A1 1.70334 0.00364 0.00000 0.05568 0.05511 1.75845 A2 2.08536 -0.00001 0.00000 -0.00429 -0.00411 2.08125 A3 2.11012 -0.00088 0.00000 -0.00668 -0.00861 2.10151 A4 1.63670 -0.00396 0.00000 -0.03277 -0.03247 1.60423 A5 1.68992 0.00284 0.00000 0.03127 0.03133 1.72125 A6 2.02937 -0.00010 0.00000 -0.00954 -0.00957 2.01981 A7 2.12361 0.00255 0.00000 -0.00873 -0.00914 2.11448 A8 2.05513 -0.00166 0.00000 -0.00198 -0.00213 2.05300 A9 2.05775 -0.00153 0.00000 -0.00038 -0.00056 2.05718 A10 1.68959 0.00315 0.00000 0.06015 0.05955 1.74914 A11 2.09199 -0.00013 0.00000 -0.00425 -0.00328 2.08870 A12 2.11348 -0.00065 0.00000 -0.00487 -0.00583 2.10765 A13 1.63628 -0.00485 0.00000 -0.05643 -0.05610 1.58018 A14 1.71456 0.00166 0.00000 0.01086 0.01086 1.72542 A15 2.01564 0.00071 0.00000 0.00233 0.00219 2.01783 A16 1.68959 0.00315 0.00000 0.06015 0.05955 1.74914 A17 1.71456 0.00166 0.00000 0.01086 0.01086 1.72542 A18 1.63628 -0.00485 0.00000 -0.05643 -0.05610 1.58018 A19 2.11348 -0.00065 0.00000 -0.00487 -0.00583 2.10765 A20 2.09199 -0.00013 0.00000 -0.00425 -0.00328 2.08870 A21 2.01564 0.00071 0.00000 0.00233 0.00219 2.01783 A22 2.12361 0.00255 0.00000 -0.00873 -0.00914 2.11448 A23 2.05775 -0.00153 0.00000 -0.00038 -0.00056 2.05718 A24 2.05513 -0.00166 0.00000 -0.00198 -0.00213 2.05300 A25 1.70334 0.00364 0.00000 0.05568 0.05511 1.75845 A26 1.68992 0.00284 0.00000 0.03127 0.03133 1.72125 A27 1.63670 -0.00396 0.00000 -0.03277 -0.03247 1.60423 A28 2.11012 -0.00088 0.00000 -0.00668 -0.00861 2.10151 A29 2.08536 -0.00001 0.00000 -0.00429 -0.00411 2.08125 A30 2.02937 -0.00010 0.00000 -0.00954 -0.00957 2.01981 D1 -1.34616 0.00692 0.00000 0.10714 0.10720 -1.23897 D2 1.46502 0.00443 0.00000 0.06910 0.06909 1.53411 D3 0.37691 0.00445 0.00000 0.10084 0.10075 0.47767 D4 -3.09509 0.00195 0.00000 0.06280 0.06265 -3.03244 D5 -3.13829 0.00142 0.00000 0.03570 0.03603 -3.10226 D6 -0.32710 -0.00108 0.00000 -0.00234 -0.00207 -0.32918 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13857 -0.00059 0.00000 -0.01306 -0.01444 -2.15300 D9 2.10179 -0.00021 0.00000 -0.00209 -0.00285 2.09894 D10 -2.10179 0.00021 0.00000 0.00209 0.00285 -2.09894 D11 2.04283 -0.00038 0.00000 -0.01097 -0.01159 2.03124 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.13857 0.00059 0.00000 0.01306 0.01444 2.15300 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04283 0.00038 0.00000 0.01097 0.01159 -2.03124 D16 1.33869 -0.00716 0.00000 -0.10460 -0.10468 1.23401 D17 -0.37714 -0.00333 0.00000 -0.07360 -0.07358 -0.45072 D18 -3.13084 -0.00329 0.00000 -0.05376 -0.05395 3.09840 D19 -1.47202 -0.00464 0.00000 -0.06622 -0.06620 -1.53822 D20 3.09534 -0.00081 0.00000 -0.03521 -0.03510 3.06024 D21 0.34163 -0.00077 0.00000 -0.01537 -0.01546 0.32617 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.14456 0.00050 0.00000 0.01252 0.01345 2.15801 D24 -2.10639 0.00053 0.00000 0.00551 0.00650 -2.09990 D25 2.10639 -0.00053 0.00000 -0.00551 -0.00650 2.09990 D26 -2.03223 -0.00003 0.00000 0.00701 0.00695 -2.02528 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.14456 -0.00050 0.00000 -0.01252 -0.01345 -2.15801 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03223 0.00003 0.00000 -0.00701 -0.00695 2.02528 D31 -1.33869 0.00716 0.00000 0.10460 0.10468 -1.23401 D32 1.47202 0.00464 0.00000 0.06622 0.06620 1.53822 D33 3.13084 0.00329 0.00000 0.05376 0.05395 -3.09840 D34 -0.34163 0.00077 0.00000 0.01537 0.01546 -0.32617 D35 0.37714 0.00333 0.00000 0.07360 0.07358 0.45072 D36 -3.09534 0.00081 0.00000 0.03521 0.03510 -3.06024 D37 1.34616 -0.00692 0.00000 -0.10714 -0.10720 1.23897 D38 3.13829 -0.00142 0.00000 -0.03570 -0.03603 3.10226 D39 -0.37691 -0.00445 0.00000 -0.10084 -0.10075 -0.47767 D40 -1.46502 -0.00443 0.00000 -0.06910 -0.06909 -1.53411 D41 0.32710 0.00108 0.00000 0.00234 0.00207 0.32918 D42 3.09509 -0.00195 0.00000 -0.06280 -0.06265 3.03244 Item Value Threshold Converged? Maximum Force 0.007158 0.000450 NO RMS Force 0.002571 0.000300 NO Maximum Displacement 0.223564 0.001800 NO RMS Displacement 0.057932 0.001200 NO Predicted change in Energy=-6.637214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547199 0.225708 -2.737617 2 6 0 0.751245 -0.756330 -1.788325 3 6 0 0.942228 -0.437447 -0.465347 4 6 0 -1.091491 0.239433 0.072287 5 6 0 -1.731194 0.069897 -1.132068 6 6 0 -1.461028 0.894103 -2.206723 7 1 0 0.955374 1.205669 -2.574921 8 1 0 0.363528 -0.038188 -3.761021 9 1 0 0.420824 -1.754598 -2.023139 10 1 0 1.342516 0.523671 -0.202622 11 1 0 1.060840 -1.206674 0.272774 12 1 0 -1.276953 -0.428590 0.890792 13 1 0 -0.709748 1.206723 0.339914 14 1 0 -2.169870 -0.892341 -1.338264 15 1 0 -1.940649 0.728708 -3.151890 16 1 0 -1.118927 1.896056 -2.026560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381010 0.000000 3 C 2.399799 1.374203 0.000000 4 C 3.252853 2.801624 2.209803 0.000000 5 C 2.791619 2.697374 2.801624 1.374203 0.000000 6 C 2.182103 2.791619 3.252853 2.399799 1.381010 7 H 1.073965 2.123639 2.674006 3.482955 3.254143 8 H 1.072722 2.134850 3.369833 4.109551 3.363174 9 H 2.109042 1.077430 2.105580 3.264057 2.958711 10 H 2.673484 2.121900 1.073779 2.465920 3.243066 11 H 3.373129 2.132319 1.072661 2.600760 3.376191 12 H 4.113512 3.376191 2.600760 1.072661 2.132319 13 H 3.466050 3.243066 2.465920 1.073779 2.121900 14 H 3.254334 2.958711 3.264057 2.105580 1.077430 15 H 2.571773 3.363174 4.109551 3.369833 2.134850 16 H 2.464070 3.254143 3.482955 2.674006 2.123639 6 7 8 9 10 6 C 0.000000 7 H 2.464070 0.000000 8 H 2.571773 1.817772 0.000000 9 H 3.254334 3.058331 2.443273 0.000000 10 H 3.466050 2.498561 3.733137 3.058481 0.000000 11 H 4.113512 3.733616 4.257124 2.445620 1.816435 12 H 3.373129 4.434552 4.948026 3.623774 2.993989 13 H 2.673484 3.356917 4.418076 3.953686 2.229953 14 H 2.109042 3.962085 3.607969 2.815003 3.953686 15 H 1.072722 2.991209 2.503678 3.607969 4.418076 16 H 1.073965 2.253898 2.991209 3.962085 3.356917 11 12 13 14 15 11 H 0.000000 12 H 2.540204 0.000000 13 H 2.993989 1.816435 0.000000 14 H 3.623774 2.445620 3.058481 0.000000 15 H 4.948026 4.257124 3.733137 2.443273 0.000000 16 H 4.434552 3.733616 2.498561 3.058331 1.817772 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189329 1.200663 1.091052 2 6 0 0.439312 -0.001677 1.348687 3 6 0 -0.189329 -1.199096 1.104901 4 6 0 -0.189329 -1.199096 -1.104901 5 6 0 0.439312 -0.001677 -1.348687 6 6 0 -0.189329 1.200663 -1.091052 7 1 0 -1.261540 1.250432 1.126949 8 1 0 0.325497 2.127936 1.251839 9 1 0 1.515135 -0.000470 1.407501 10 1 0 -1.261942 -1.248100 1.114977 11 1 0 0.318922 -2.129144 1.270102 12 1 0 0.318922 -2.129144 -1.270102 13 1 0 -1.261942 -1.248100 -1.114977 14 1 0 1.515135 -0.000470 -1.407501 15 1 0 0.325497 2.127936 -1.251839 16 1 0 -1.261540 1.250432 -1.126949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336878 3.7490311 2.3990819 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0105124271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. Initial guess 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') 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.600036952 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011103835 0.000773055 0.000954494 2 6 0.008325563 0.002657970 0.001044292 3 6 -0.004306208 -0.002352023 -0.000064421 4 6 0.001633444 -0.004328909 -0.001634625 5 6 -0.003811448 0.006697513 0.004252827 6 6 0.008568978 -0.005774617 -0.004246203 7 1 0.002231536 -0.000910029 -0.001280836 8 1 0.001512858 -0.000124993 -0.000418952 9 1 0.004422152 0.000107332 -0.000489556 10 1 0.002412114 -0.001105708 -0.000630191 11 1 0.000310784 -0.000312004 -0.000120708 12 1 -0.000445637 -0.000060246 0.000079259 13 1 -0.002579535 0.000555655 0.000689399 14 1 -0.003227544 0.002653369 0.001532714 15 1 -0.001307958 0.000813855 0.000326758 16 1 -0.002635265 0.000709781 0.000005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.011103835 RMS 0.003314961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004445269 RMS 0.001563754 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23209 0.00590 0.01502 0.01632 0.01994 Eigenvalues --- 0.02362 0.03967 0.05143 0.05181 0.06015 Eigenvalues --- 0.06261 0.06385 0.06514 0.06751 0.06821 Eigenvalues --- 0.07976 0.08117 0.08171 0.08203 0.08647 Eigenvalues --- 0.09317 0.09478 0.14956 0.14973 0.15176 Eigenvalues --- 0.15911 0.18804 0.31466 0.34423 0.34435 Eigenvalues --- 0.34435 0.34437 0.34439 0.34439 0.34443 Eigenvalues --- 0.34465 0.34598 0.38468 0.39001 0.40585 Eigenvalues --- 0.41632 0.512461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.57868 -0.56745 -0.16923 -0.16923 0.16751 R13 D33 D18 D34 D21 1 0.16751 0.14669 -0.14669 0.14128 -0.14128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05395 0.16751 0.00421 -0.23209 2 R2 -0.57820 -0.56745 0.00000 0.00590 3 R3 0.00319 -0.00474 0.00000 0.01502 4 R4 0.00428 -0.00507 -0.00805 0.01632 5 R5 -0.05319 -0.16923 0.00000 0.01994 6 R6 0.00014 0.02206 -0.00346 0.02362 7 R7 0.58324 0.57868 0.00000 0.03967 8 R8 -0.00282 -0.00219 0.00000 0.05143 9 R9 -0.00389 -0.00602 0.00010 0.05181 10 R10 -0.05319 -0.16923 0.00000 0.06015 11 R11 -0.00389 -0.00602 0.00000 0.06261 12 R12 -0.00282 -0.00219 0.00031 0.06385 13 R13 0.05395 0.16751 0.00055 0.06514 14 R14 0.00014 0.02206 0.00000 0.06751 15 R15 0.00428 -0.00507 0.00074 0.06821 16 R16 0.00319 -0.00474 0.00000 0.07976 17 A1 0.10790 0.11050 0.00034 0.08117 18 A2 -0.01103 -0.02126 0.00000 0.08171 19 A3 -0.03632 -0.02852 -0.00040 0.08203 20 A4 0.00281 0.01705 0.00000 0.08647 21 A5 0.04135 0.00694 0.00115 0.09317 22 A6 -0.01830 -0.00835 0.00096 0.09478 23 A7 0.00032 -0.04555 0.00000 0.14956 24 A8 -0.00782 0.02822 0.00026 0.14973 25 A9 0.00807 0.01344 0.00000 0.15176 26 A10 -0.11135 -0.08940 -0.00283 0.15911 27 A11 0.00792 0.01756 0.00000 0.18804 28 A12 0.03540 0.02584 0.00435 0.31466 29 A13 0.00139 -0.00043 -0.00008 0.34423 30 A14 -0.03954 -0.03311 0.00000 0.34435 31 A15 0.01675 0.00602 0.00000 0.34435 32 A16 -0.11135 -0.08940 -0.00010 0.34437 33 A17 -0.03954 -0.03311 0.00000 0.34439 34 A18 0.00139 -0.00043 0.00000 0.34439 35 A19 0.03540 0.02584 -0.00035 0.34443 36 A20 0.00792 0.01756 0.00018 0.34465 37 A21 0.01675 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04555 0.00000 0.38468 39 A23 0.00807 0.01344 0.00532 0.39001 40 A24 -0.00782 0.02822 0.00000 0.40585 41 A25 0.10790 0.11050 0.00244 0.41632 42 A26 0.04135 0.00694 -0.00747 0.51246 43 A27 0.00281 0.01705 0.000001000.00000 44 A28 -0.03632 -0.02852 0.000001000.00000 45 A29 -0.01103 -0.02126 0.000001000.00000 46 A30 -0.01830 -0.00835 0.000001000.00000 47 D1 -0.06168 -0.05144 0.000001000.00000 48 D2 -0.05832 -0.05980 0.000001000.00000 49 D3 0.00268 0.02845 0.000001000.00000 50 D4 0.00604 0.02009 0.000001000.00000 51 D5 -0.17075 -0.12325 0.000001000.00000 52 D6 -0.16739 -0.13161 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00800 -0.00582 0.000001000.00000 55 D9 0.00545 -0.00127 0.000001000.00000 56 D10 -0.00545 0.00127 0.000001000.00000 57 D11 -0.01345 -0.00455 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00800 0.00582 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01345 0.00455 0.000001000.00000 62 D16 -0.05514 -0.05533 0.000001000.00000 63 D17 0.00743 -0.00604 0.000001000.00000 64 D18 -0.16567 -0.14669 0.000001000.00000 65 D19 -0.05528 -0.04992 0.000001000.00000 66 D20 0.00729 -0.00063 0.000001000.00000 67 D21 -0.16580 -0.14128 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00929 -0.01064 0.000001000.00000 70 D24 0.00455 -0.00747 0.000001000.00000 71 D25 -0.00455 0.00747 0.000001000.00000 72 D26 -0.01383 -0.00317 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00929 0.01064 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01383 0.00317 0.000001000.00000 77 D31 0.05514 0.05533 0.000001000.00000 78 D32 0.05528 0.04992 0.000001000.00000 79 D33 0.16567 0.14669 0.000001000.00000 80 D34 0.16580 0.14128 0.000001000.00000 81 D35 -0.00743 0.00604 0.000001000.00000 82 D36 -0.00729 0.00063 0.000001000.00000 83 D37 0.06168 0.05144 0.000001000.00000 84 D38 0.17075 0.12325 0.000001000.00000 85 D39 -0.00268 -0.02845 0.000001000.00000 86 D40 0.05832 0.05980 0.000001000.00000 87 D41 0.16739 0.13161 0.000001000.00000 88 D42 -0.00604 -0.02009 0.000001000.00000 RFO step: Lambda0=7.630661987D-05 Lambda=-3.97125464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03867313 RMS(Int)= 0.00144177 Iteration 2 RMS(Cart)= 0.00192992 RMS(Int)= 0.00053420 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00053420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053420 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 0.00136 0.00000 0.00508 0.00509 2.61482 R2 4.12358 -0.00031 0.00000 -0.11508 -0.11505 4.00853 R3 2.02950 -0.00018 0.00000 -0.00014 -0.00014 2.02936 R4 2.02715 0.00017 0.00000 0.00181 0.00181 2.02896 R5 2.59687 -0.00109 0.00000 0.01136 0.01135 2.60822 R6 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R7 4.17592 0.00445 0.00000 -0.15278 -0.15282 4.02310 R8 2.02915 -0.00024 0.00000 -0.00134 -0.00134 2.02780 R9 2.02704 0.00018 0.00000 0.00124 0.00124 2.02828 R10 2.59687 -0.00109 0.00000 0.01136 0.01135 2.60822 R11 2.02704 0.00018 0.00000 0.00124 0.00124 2.02828 R12 2.02915 -0.00024 0.00000 -0.00134 -0.00134 2.02780 R13 2.60973 0.00136 0.00000 0.00508 0.00509 2.61482 R14 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R15 2.02715 0.00017 0.00000 0.00181 0.00181 2.02896 R16 2.02950 -0.00018 0.00000 -0.00014 -0.00014 2.02936 A1 1.75845 0.00173 0.00000 0.04102 0.04044 1.79889 A2 2.08125 -0.00035 0.00000 -0.00923 -0.01000 2.07124 A3 2.10151 -0.00060 0.00000 -0.00822 -0.00988 2.09163 A4 1.60423 -0.00084 0.00000 0.00282 0.00317 1.60740 A5 1.72125 0.00189 0.00000 0.03155 0.03173 1.75298 A6 2.01981 -0.00026 0.00000 -0.01528 -0.01605 2.00375 A7 2.11448 0.00228 0.00000 -0.00558 -0.00592 2.10856 A8 2.05300 -0.00118 0.00000 -0.00075 -0.00072 2.05228 A9 2.05718 -0.00137 0.00000 -0.00036 -0.00032 2.05687 A10 1.74914 0.00097 0.00000 0.04811 0.04747 1.79661 A11 2.08870 -0.00048 0.00000 -0.01314 -0.01385 2.07486 A12 2.10765 -0.00037 0.00000 -0.00724 -0.00905 2.09859 A13 1.58018 -0.00077 0.00000 -0.00319 -0.00269 1.57749 A14 1.72542 0.00178 0.00000 0.02859 0.02876 1.75418 A15 2.01783 0.00005 0.00000 -0.00947 -0.01016 2.00767 A16 1.74914 0.00097 0.00000 0.04811 0.04747 1.79661 A17 1.72542 0.00178 0.00000 0.02859 0.02876 1.75418 A18 1.58018 -0.00077 0.00000 -0.00319 -0.00269 1.57749 A19 2.10765 -0.00037 0.00000 -0.00724 -0.00905 2.09859 A20 2.08870 -0.00048 0.00000 -0.01314 -0.01385 2.07486 A21 2.01783 0.00005 0.00000 -0.00947 -0.01016 2.00767 A22 2.11448 0.00228 0.00000 -0.00558 -0.00592 2.10856 A23 2.05718 -0.00137 0.00000 -0.00036 -0.00032 2.05687 A24 2.05300 -0.00118 0.00000 -0.00075 -0.00072 2.05228 A25 1.75845 0.00173 0.00000 0.04102 0.04044 1.79889 A26 1.72125 0.00189 0.00000 0.03155 0.03173 1.75298 A27 1.60423 -0.00084 0.00000 0.00282 0.00317 1.60740 A28 2.10151 -0.00060 0.00000 -0.00822 -0.00988 2.09163 A29 2.08125 -0.00035 0.00000 -0.00923 -0.01000 2.07124 A30 2.01981 -0.00026 0.00000 -0.01528 -0.01605 2.00375 D1 -1.23897 0.00335 0.00000 0.08619 0.08632 -1.15265 D2 1.53411 0.00222 0.00000 0.06588 0.06588 1.59999 D3 0.47767 0.00330 0.00000 0.11135 0.11107 0.58874 D4 -3.03244 0.00216 0.00000 0.09103 0.09064 -2.94180 D5 -3.10226 0.00012 0.00000 0.02333 0.02381 -3.07845 D6 -0.32918 -0.00101 0.00000 0.00302 0.00338 -0.32580 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.15300 -0.00051 0.00000 -0.01416 -0.01483 -2.16783 D9 2.09894 -0.00031 0.00000 -0.00268 -0.00292 2.09602 D10 -2.09894 0.00031 0.00000 0.00268 0.00292 -2.09602 D11 2.03124 -0.00020 0.00000 -0.01147 -0.01191 2.01933 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.15300 0.00051 0.00000 0.01416 0.01483 2.16783 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03124 0.00020 0.00000 0.01147 0.01191 -2.01933 D16 1.23401 -0.00373 0.00000 -0.08230 -0.08254 1.15147 D17 -0.45072 -0.00329 0.00000 -0.10389 -0.10358 -0.55430 D18 3.09840 -0.00104 0.00000 -0.01754 -0.01802 3.08038 D19 -1.53822 -0.00264 0.00000 -0.06186 -0.06197 -1.60019 D20 3.06024 -0.00220 0.00000 -0.08345 -0.08301 2.97723 D21 0.32617 0.00005 0.00000 0.00291 0.00255 0.32872 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.15801 0.00047 0.00000 0.01625 0.01706 2.17508 D24 -2.09990 0.00054 0.00000 0.00853 0.00883 -2.09107 D25 2.09990 -0.00054 0.00000 -0.00853 -0.00883 2.09107 D26 -2.02528 -0.00006 0.00000 0.00771 0.00824 -2.01704 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.15801 -0.00047 0.00000 -0.01625 -0.01706 -2.17508 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02528 0.00006 0.00000 -0.00771 -0.00824 2.01704 D31 -1.23401 0.00373 0.00000 0.08230 0.08254 -1.15147 D32 1.53822 0.00264 0.00000 0.06186 0.06197 1.60019 D33 -3.09840 0.00104 0.00000 0.01754 0.01802 -3.08038 D34 -0.32617 -0.00005 0.00000 -0.00291 -0.00255 -0.32872 D35 0.45072 0.00329 0.00000 0.10389 0.10358 0.55430 D36 -3.06024 0.00220 0.00000 0.08345 0.08301 -2.97723 D37 1.23897 -0.00335 0.00000 -0.08619 -0.08632 1.15265 D38 3.10226 -0.00012 0.00000 -0.02333 -0.02381 3.07845 D39 -0.47767 -0.00330 0.00000 -0.11135 -0.11107 -0.58874 D40 -1.53411 -0.00222 0.00000 -0.06588 -0.06588 -1.59999 D41 0.32918 0.00101 0.00000 -0.00302 -0.00338 0.32580 D42 3.03244 -0.00216 0.00000 -0.09103 -0.09064 2.94180 Item Value Threshold Converged? Maximum Force 0.004445 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.198615 0.001800 NO RMS Displacement 0.038544 0.001200 NO Predicted change in Energy=-2.280644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516731 0.229328 -2.732310 2 6 0 0.779129 -0.750922 -1.791622 3 6 0 0.902858 -0.432452 -0.454369 4 6 0 -1.056438 0.219658 0.063590 5 6 0 -1.748972 0.090502 -1.123295 6 6 0 -1.435467 0.879075 -2.216228 7 1 0 0.925886 1.210731 -2.581703 8 1 0 0.365820 -0.042988 -3.759860 9 1 0 0.525927 -1.766812 -2.045719 10 1 0 1.301199 0.526766 -0.184739 11 1 0 1.050491 -1.206610 0.274258 12 1 0 -1.269070 -0.434594 0.887457 13 1 0 -0.671321 1.183277 0.336716 14 1 0 -2.259806 -0.839641 -1.309284 15 1 0 -1.944425 0.725927 -3.149124 16 1 0 -1.098647 1.884553 -2.046499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383704 0.000000 3 C 2.403344 1.380210 0.000000 4 C 3.208116 2.784446 2.128935 0.000000 5 C 2.782375 2.746989 2.784446 1.380210 0.000000 6 C 2.121223 2.782375 3.208116 2.403344 1.383704 7 H 1.073892 2.119870 2.688147 3.451001 3.246033 8 H 1.073680 2.132124 3.371404 4.087856 3.382549 9 H 2.110940 1.077363 2.110685 3.301383 3.078255 10 H 2.682159 2.118282 1.073068 2.390488 3.220986 11 H 3.374355 2.132874 1.073319 2.552992 3.387129 12 H 4.090549 3.387129 2.552992 1.073319 2.132874 13 H 3.426428 3.220986 2.390488 1.073068 2.118282 14 H 3.298008 3.078255 3.301383 2.110685 1.077363 15 H 2.545119 3.382549 4.087856 3.371404 2.132124 16 H 2.412375 3.246033 3.451001 2.688147 2.119870 6 7 8 9 10 6 C 0.000000 7 H 2.412375 0.000000 8 H 2.545119 1.809293 0.000000 9 H 3.298008 3.051723 2.436284 0.000000 10 H 3.426428 2.520735 3.739123 3.053653 0.000000 11 H 4.090549 3.743739 4.254045 2.443623 1.810559 12 H 3.374355 4.422668 4.942041 3.687864 2.946200 13 H 2.682159 3.327009 4.400150 3.976484 2.143305 14 H 2.110940 3.996463 3.678844 3.026928 3.976484 15 H 1.073680 2.965752 2.510270 3.678844 4.400150 16 H 1.073892 2.199821 2.965752 3.996463 3.327009 11 12 13 14 15 11 H 0.000000 12 H 2.520393 0.000000 13 H 2.946200 1.810559 0.000000 14 H 3.687864 2.443623 3.053653 0.000000 15 H 4.942041 4.254045 3.739123 2.436284 0.000000 16 H 4.422668 3.743739 2.520735 3.051723 1.809293 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182344 1.201925 1.060611 2 6 0 0.425189 -0.001256 1.373495 3 6 0 -0.182344 -1.201417 1.064468 4 6 0 -0.182344 -1.201417 -1.064468 5 6 0 0.425189 -0.001256 -1.373495 6 6 0 -0.182344 1.201925 -1.060611 7 1 0 -1.253734 1.263740 1.099910 8 1 0 0.329595 2.125433 1.255135 9 1 0 1.493419 0.000754 1.513464 10 1 0 -1.253956 -1.256836 1.071652 11 1 0 0.321671 -2.128602 1.260197 12 1 0 0.321671 -2.128602 -1.260197 13 1 0 -1.253956 -1.256836 -1.071652 14 1 0 1.493419 0.000754 -1.513464 15 1 0 0.329595 2.125433 -1.255135 16 1 0 -1.253734 1.263740 -1.099910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470904 3.8169618 2.4161351 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6713815499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602318944 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002784353 -0.000827536 -0.000347095 2 6 0.002811815 0.001691606 0.001290128 3 6 0.000447997 -0.002640569 -0.001968713 4 6 -0.002681270 -0.001599060 -0.001141461 5 6 -0.000419837 0.002767192 0.002144446 6 6 0.001310248 -0.002190336 -0.001429542 7 1 0.000888436 0.000022262 -0.000433262 8 1 0.000660028 -0.000230211 -0.000174473 9 1 0.001823985 0.000583403 0.000238713 10 1 0.002589816 -0.000453282 -0.000233970 11 1 0.000324225 -0.000396242 -0.000158914 12 1 -0.000519567 -0.000115404 0.000064150 13 1 -0.002157583 0.001126787 0.001021050 14 1 -0.000829962 0.001466712 0.000940309 15 1 -0.000665962 0.000211116 0.000176066 16 1 -0.000798016 0.000583561 0.000012568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811815 RMS 0.001361906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772046 RMS 0.000984619 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23141 0.00588 0.01416 0.01659 0.02002 Eigenvalues --- 0.02376 0.04092 0.04942 0.05233 0.06213 Eigenvalues --- 0.06247 0.06399 0.06472 0.06572 0.06910 Eigenvalues --- 0.07881 0.08178 0.08231 0.08265 0.08662 Eigenvalues --- 0.09640 0.09849 0.14858 0.14859 0.15834 Eigenvalues --- 0.16049 0.19132 0.31240 0.34425 0.34435 Eigenvalues --- 0.34435 0.34437 0.34439 0.34439 0.34444 Eigenvalues --- 0.34466 0.34598 0.38455 0.38846 0.40625 Eigenvalues --- 0.41556 0.509561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.58111 -0.56913 0.16785 0.16785 -0.16736 R13 D33 D18 D34 D21 1 -0.16736 -0.14576 0.14576 -0.13951 0.13951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 -0.16736 -0.00334 -0.23141 2 R2 -0.58145 0.58111 0.00000 0.00588 3 R3 0.00305 0.00477 0.00000 0.01416 4 R4 0.00413 0.00498 -0.00187 0.01659 5 R5 -0.05315 0.16785 0.00000 0.02002 6 R6 0.00003 -0.02224 0.00063 0.02376 7 R7 0.58292 -0.56913 0.00000 0.04092 8 R8 -0.00296 0.00231 -0.00072 0.04942 9 R9 -0.00404 0.00597 0.00000 0.05233 10 R10 -0.05315 0.16785 0.00145 0.06213 11 R11 -0.00404 0.00597 0.00000 0.06247 12 R12 -0.00296 0.00231 0.00000 0.06399 13 R13 0.05330 -0.16736 -0.00114 0.06472 14 R14 0.00003 -0.02224 0.00000 0.06572 15 R15 0.00413 0.00498 0.00238 0.06910 16 R16 0.00305 0.00477 0.00000 0.07881 17 A1 0.10928 -0.11332 0.00051 0.08178 18 A2 -0.01476 0.02526 -0.00107 0.08231 19 A3 -0.04319 0.03494 0.00000 0.08265 20 A4 0.00143 -0.01673 0.00000 0.08662 21 A5 0.04215 -0.01039 0.00175 0.09640 22 A6 -0.02103 0.01241 0.00048 0.09849 23 A7 0.00001 0.04443 0.00000 0.14858 24 A8 -0.00709 -0.02774 -0.00008 0.14859 25 A9 0.00721 -0.01219 0.00000 0.15834 26 A10 -0.11010 0.08303 -0.00106 0.16049 27 A11 0.01179 -0.01971 0.00000 0.19132 28 A12 0.04251 -0.02966 0.00288 0.31240 29 A13 -0.00054 0.00178 0.00071 0.34425 30 A14 -0.04113 0.03369 0.00000 0.34435 31 A15 0.01939 -0.00819 0.00000 0.34435 32 A16 -0.11010 0.08303 0.00024 0.34437 33 A17 -0.04113 0.03369 0.00000 0.34439 34 A18 -0.00054 0.00178 0.00000 0.34439 35 A19 0.04251 -0.02966 0.00049 0.34444 36 A20 0.01179 -0.01971 0.00028 0.34466 37 A21 0.01939 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04443 0.00000 0.38455 39 A23 0.00721 -0.01219 0.00311 0.38846 40 A24 -0.00709 -0.02774 0.00000 0.40625 41 A25 0.10928 -0.11332 0.00162 0.41556 42 A26 0.04215 -0.01039 -0.00578 0.50956 43 A27 0.00143 -0.01673 0.000001000.00000 44 A28 -0.04319 0.03494 0.000001000.00000 45 A29 -0.01476 0.02526 0.000001000.00000 46 A30 -0.02103 0.01241 0.000001000.00000 47 D1 -0.05776 0.04327 0.000001000.00000 48 D2 -0.05582 0.05280 0.000001000.00000 49 D3 0.00409 -0.03567 0.000001000.00000 50 D4 0.00603 -0.02614 0.000001000.00000 51 D5 -0.16648 0.11917 0.000001000.00000 52 D6 -0.16454 0.12870 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01142 0.00909 0.000001000.00000 55 D9 0.00436 0.00143 0.000001000.00000 56 D10 -0.00436 -0.00143 0.000001000.00000 57 D11 -0.01578 0.00766 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01142 -0.00909 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01578 -0.00766 0.000001000.00000 62 D16 -0.05608 0.05867 0.000001000.00000 63 D17 0.00567 0.01380 0.000001000.00000 64 D18 -0.16566 0.14576 0.000001000.00000 65 D19 -0.05493 0.05243 0.000001000.00000 66 D20 0.00682 0.00755 0.000001000.00000 67 D21 -0.16452 0.13951 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01246 0.01312 0.000001000.00000 70 D24 0.00328 0.00836 0.000001000.00000 71 D25 -0.00328 -0.00836 0.000001000.00000 72 D26 -0.01574 0.00476 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01246 -0.01312 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01574 -0.00476 0.000001000.00000 77 D31 0.05608 -0.05867 0.000001000.00000 78 D32 0.05493 -0.05243 0.000001000.00000 79 D33 0.16566 -0.14576 0.000001000.00000 80 D34 0.16452 -0.13951 0.000001000.00000 81 D35 -0.00567 -0.01380 0.000001000.00000 82 D36 -0.00682 -0.00755 0.000001000.00000 83 D37 0.05776 -0.04327 0.000001000.00000 84 D38 0.16648 -0.11917 0.000001000.00000 85 D39 -0.00409 0.03567 0.000001000.00000 86 D40 0.05582 -0.05280 0.000001000.00000 87 D41 0.16454 -0.12870 0.000001000.00000 88 D42 -0.00603 0.02614 0.000001000.00000 RFO step: Lambda0=4.818063921D-05 Lambda=-5.49481274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01060798 RMS(Int)= 0.00015534 Iteration 2 RMS(Cart)= 0.00012860 RMS(Int)= 0.00010433 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010433 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 0.00051 0.00000 -0.00078 -0.00077 2.61405 R2 4.00853 0.00158 0.00000 0.00011 0.00012 4.00865 R3 2.02936 0.00030 0.00000 0.00137 0.00137 2.03073 R4 2.02896 0.00013 0.00000 0.00083 0.00083 2.02979 R5 2.60822 -0.00150 0.00000 0.00429 0.00429 2.61251 R6 2.03592 -0.00104 0.00000 -0.00065 -0.00065 2.03527 R7 4.02310 0.00577 0.00000 -0.02074 -0.02075 4.00235 R8 2.02780 0.00050 0.00000 0.00181 0.00181 2.02961 R9 2.02828 0.00022 0.00000 0.00105 0.00105 2.02933 R10 2.60822 -0.00150 0.00000 0.00429 0.00429 2.61251 R11 2.02828 0.00022 0.00000 0.00105 0.00105 2.02933 R12 2.02780 0.00050 0.00000 0.00181 0.00181 2.02961 R13 2.61482 0.00051 0.00000 -0.00078 -0.00077 2.61405 R14 2.03592 -0.00104 0.00000 -0.00065 -0.00065 2.03527 R15 2.02896 0.00013 0.00000 0.00083 0.00083 2.02979 R16 2.02936 0.00030 0.00000 0.00137 0.00137 2.03073 A1 1.79889 0.00038 0.00000 0.00550 0.00548 1.80437 A2 2.07124 -0.00007 0.00000 -0.00102 -0.00109 2.07015 A3 2.09163 -0.00038 0.00000 -0.00397 -0.00402 2.08761 A4 1.60740 -0.00005 0.00000 0.00798 0.00798 1.61538 A5 1.75298 0.00071 0.00000 0.00497 0.00500 1.75798 A6 2.00375 -0.00008 0.00000 -0.00429 -0.00435 1.99940 A7 2.10856 0.00184 0.00000 0.00103 0.00100 2.10956 A8 2.05228 -0.00078 0.00000 -0.00009 -0.00008 2.05220 A9 2.05687 -0.00111 0.00000 -0.00190 -0.00189 2.05497 A10 1.79661 -0.00026 0.00000 0.00917 0.00914 1.80575 A11 2.07486 -0.00034 0.00000 -0.00611 -0.00650 2.06836 A12 2.09859 -0.00031 0.00000 -0.00778 -0.00802 2.09057 A13 1.57749 0.00092 0.00000 0.02468 0.02471 1.60221 A14 1.75418 0.00102 0.00000 0.01077 0.01085 1.76504 A15 2.00767 -0.00012 0.00000 -0.00699 -0.00743 2.00025 A16 1.79661 -0.00026 0.00000 0.00917 0.00914 1.80575 A17 1.75418 0.00102 0.00000 0.01077 0.01085 1.76504 A18 1.57749 0.00092 0.00000 0.02468 0.02471 1.60221 A19 2.09859 -0.00031 0.00000 -0.00778 -0.00802 2.09057 A20 2.07486 -0.00034 0.00000 -0.00611 -0.00650 2.06836 A21 2.00767 -0.00012 0.00000 -0.00699 -0.00743 2.00025 A22 2.10856 0.00184 0.00000 0.00103 0.00100 2.10956 A23 2.05687 -0.00111 0.00000 -0.00190 -0.00189 2.05497 A24 2.05228 -0.00078 0.00000 -0.00009 -0.00008 2.05220 A25 1.79889 0.00038 0.00000 0.00550 0.00548 1.80437 A26 1.75298 0.00071 0.00000 0.00497 0.00500 1.75798 A27 1.60740 -0.00005 0.00000 0.00798 0.00798 1.61538 A28 2.09163 -0.00038 0.00000 -0.00397 -0.00402 2.08761 A29 2.07124 -0.00007 0.00000 -0.00102 -0.00109 2.07015 A30 2.00375 -0.00008 0.00000 -0.00429 -0.00435 1.99940 D1 -1.15265 0.00091 0.00000 0.01638 0.01640 -1.13626 D2 1.59999 0.00049 0.00000 0.01321 0.01321 1.61320 D3 0.58874 0.00105 0.00000 0.02878 0.02877 0.61751 D4 -2.94180 0.00064 0.00000 0.02561 0.02559 -2.91622 D5 -3.07845 -0.00006 0.00000 0.00820 0.00823 -3.07022 D6 -0.32580 -0.00048 0.00000 0.00503 0.00504 -0.32076 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16783 -0.00002 0.00000 0.00024 0.00024 -2.16759 D9 2.09602 -0.00002 0.00000 0.00222 0.00222 2.09824 D10 -2.09602 0.00002 0.00000 -0.00222 -0.00222 -2.09824 D11 2.01933 0.00000 0.00000 -0.00198 -0.00198 2.01735 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16783 0.00002 0.00000 -0.00024 -0.00024 2.16759 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01933 0.00000 0.00000 0.00198 0.00198 -2.01735 D16 1.15147 -0.00124 0.00000 -0.01447 -0.01450 1.13697 D17 -0.55430 -0.00207 0.00000 -0.04717 -0.04707 -0.60137 D18 3.08038 -0.00030 0.00000 0.00184 0.00172 3.08210 D19 -1.60019 -0.00090 0.00000 -0.01168 -0.01170 -1.61189 D20 2.97723 -0.00173 0.00000 -0.04438 -0.04427 2.93296 D21 0.32872 0.00004 0.00000 0.00463 0.00453 0.33325 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17508 -0.00003 0.00000 -0.00062 -0.00070 2.17438 D24 -2.09107 0.00015 0.00000 -0.00158 -0.00163 -2.09270 D25 2.09107 -0.00015 0.00000 0.00158 0.00163 2.09270 D26 -2.01704 -0.00017 0.00000 0.00096 0.00093 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17508 0.00003 0.00000 0.00062 0.00070 -2.17438 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01704 0.00017 0.00000 -0.00096 -0.00093 2.01611 D31 -1.15147 0.00124 0.00000 0.01447 0.01450 -1.13697 D32 1.60019 0.00090 0.00000 0.01168 0.01170 1.61189 D33 -3.08038 0.00030 0.00000 -0.00184 -0.00172 -3.08210 D34 -0.32872 -0.00004 0.00000 -0.00463 -0.00453 -0.33325 D35 0.55430 0.00207 0.00000 0.04717 0.04707 0.60137 D36 -2.97723 0.00173 0.00000 0.04438 0.04427 -2.93296 D37 1.15265 -0.00091 0.00000 -0.01638 -0.01640 1.13626 D38 3.07845 0.00006 0.00000 -0.00820 -0.00823 3.07022 D39 -0.58874 -0.00105 0.00000 -0.02878 -0.02877 -0.61751 D40 -1.59999 -0.00049 0.00000 -0.01321 -0.01321 -1.61320 D41 0.32580 0.00048 0.00000 -0.00503 -0.00504 0.32076 D42 2.94180 -0.00064 0.00000 -0.02561 -0.02559 2.91622 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.043356 0.001800 NO RMS Displacement 0.010632 0.001200 NO Predicted change in Energy=-2.534860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516313 0.228767 -2.733319 2 6 0 0.787442 -0.748798 -1.792916 3 6 0 0.897792 -0.431776 -0.451810 4 6 0 -1.051396 0.216969 0.063477 5 6 0 -1.754123 0.097107 -1.121029 6 6 0 -1.435945 0.878534 -2.217221 7 1 0 0.932342 1.209301 -2.590926 8 1 0 0.369511 -0.049027 -3.760458 9 1 0 0.548870 -1.767280 -2.049323 10 1 0 1.321594 0.517697 -0.182701 11 1 0 1.054105 -1.211788 0.269547 12 1 0 -1.276608 -0.436061 0.885693 13 1 0 -0.689676 1.187105 0.348998 14 1 0 -2.277605 -0.826548 -1.302117 15 1 0 -1.950659 0.723192 -3.147099 16 1 0 -1.108064 1.888406 -2.051525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383294 0.000000 3 C 2.405645 1.382478 0.000000 4 C 3.206231 2.785718 2.117953 0.000000 5 C 2.787775 2.761619 2.785718 1.382478 0.000000 6 C 2.121288 2.787775 3.206231 2.405645 1.383294 7 H 1.074617 2.119426 2.696321 3.459160 3.258016 8 H 1.074120 2.129687 3.372348 4.088057 3.390835 9 H 2.110240 1.077017 2.111247 3.310894 3.105067 10 H 2.690281 2.117103 1.074024 2.404605 3.243053 11 H 3.373666 2.130545 1.073876 2.552832 3.396035 12 H 4.093142 3.396035 2.552832 1.073876 2.130545 13 H 3.445794 3.243053 2.404605 1.074024 2.117103 14 H 3.311798 3.105067 3.310894 2.111247 1.077017 15 H 2.549827 3.390835 4.088057 3.372348 2.129687 16 H 2.420298 3.258016 3.459160 2.696321 2.119426 6 7 8 9 10 6 C 0.000000 7 H 2.420298 0.000000 8 H 2.549827 1.807753 0.000000 9 H 3.311798 3.049658 2.431573 0.000000 10 H 3.445794 2.535623 3.745395 3.050000 0.000000 11 H 4.093142 3.749507 4.249897 2.437415 1.807539 12 H 3.373666 4.435488 4.944312 3.703894 2.966779 13 H 2.690281 3.357765 4.420127 4.001790 2.185410 14 H 2.110240 4.013660 3.695295 3.071198 4.001790 15 H 1.074120 2.976125 2.521055 3.695295 4.420127 16 H 1.074617 2.217068 2.976125 4.013660 3.357765 11 12 13 14 15 11 H 0.000000 12 H 2.532512 0.000000 13 H 2.966779 1.807539 0.000000 14 H 3.703894 2.437415 3.050000 0.000000 15 H 4.944312 4.249897 3.745395 2.431573 0.000000 16 H 4.435488 3.749507 2.535623 3.049658 1.807753 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180900 1.202796 1.060644 2 6 0 0.421222 -0.000718 1.380809 3 6 0 -0.180900 -1.202848 1.058977 4 6 0 -0.180900 -1.202848 -1.058977 5 6 0 0.421222 -0.000718 -1.380809 6 6 0 -0.180900 1.202796 -1.060644 7 1 0 -1.252283 1.270980 1.108534 8 1 0 0.334403 2.123797 1.260528 9 1 0 1.487057 0.000528 1.535599 10 1 0 -1.252617 -1.264593 1.092705 11 1 0 0.326909 -2.126089 1.266256 12 1 0 0.326909 -2.126089 -1.266256 13 1 0 -1.252617 -1.264593 -1.092705 14 1 0 1.487057 0.000528 -1.535599 15 1 0 0.334403 2.123797 -1.260528 16 1 0 -1.252283 1.270980 -1.108534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458976 3.8058877 2.4080357 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4545950200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602611153 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000802243 -0.001718662 -0.000762863 2 6 0.000485681 0.001883272 0.000026944 3 6 0.001386670 -0.001702073 -0.000694180 4 6 -0.002232797 -0.000497411 0.000262661 5 6 0.000736809 0.001799690 -0.000039444 6 6 -0.001867335 -0.000830151 -0.000057135 7 1 -0.000677672 0.000210660 0.000161453 8 1 0.000220233 -0.000090578 -0.000002503 9 1 0.000844125 0.000446977 0.000210498 10 1 0.000442157 0.000103715 0.000193187 11 1 -0.000221878 -0.000225508 -0.000000049 12 1 0.000026812 -0.000308279 -0.000065792 13 1 -0.000161855 0.000304748 0.000352864 14 1 -0.000239524 0.000807646 0.000496971 15 1 -0.000205023 0.000050959 0.000109917 16 1 0.000661353 -0.000235006 -0.000192531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232797 RMS 0.000794543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221426 RMS 0.000542075 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23082 0.00587 0.01400 0.01428 0.02002 Eigenvalues --- 0.02401 0.04141 0.04851 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06502 0.06627 0.07148 Eigenvalues --- 0.07875 0.08176 0.08252 0.08299 0.08633 Eigenvalues --- 0.09730 0.09946 0.14846 0.14848 0.15939 Eigenvalues --- 0.16080 0.19187 0.31031 0.34418 0.34435 Eigenvalues --- 0.34435 0.34436 0.34439 0.34439 0.34444 Eigenvalues --- 0.34467 0.34598 0.38465 0.38660 0.40650 Eigenvalues --- 0.41551 0.505211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58553 -0.56523 -0.16771 -0.16771 0.16749 R10 D33 D18 D34 D21 1 0.16749 -0.14415 0.14415 -0.13786 0.13786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 -0.16771 -0.00038 -0.23082 2 R2 -0.58352 0.58553 0.00000 0.00587 3 R3 0.00296 0.00466 0.00000 0.01400 4 R4 0.00404 0.00492 -0.00082 0.01428 5 R5 -0.05320 0.16749 0.00000 0.02002 6 R6 -0.00004 -0.02271 -0.00013 0.02401 7 R7 0.58172 -0.56523 0.00000 0.04141 8 R8 -0.00306 0.00258 -0.00077 0.04851 9 R9 -0.00414 0.00606 0.00000 0.05296 10 R10 -0.05320 0.16749 0.00014 0.06146 11 R11 -0.00414 0.00606 0.00000 0.06224 12 R12 -0.00306 0.00258 0.00000 0.06452 13 R13 0.05302 -0.16771 -0.00033 0.06502 14 R14 -0.00004 -0.02271 0.00000 0.06627 15 R15 0.00404 0.00492 0.00036 0.07148 16 R16 0.00296 0.00466 0.00000 0.07875 17 A1 0.11033 -0.11412 -0.00014 0.08176 18 A2 -0.01595 0.02691 0.00000 0.08252 19 A3 -0.04439 0.03631 -0.00059 0.08299 20 A4 0.00029 -0.01848 0.00000 0.08633 21 A5 0.04253 -0.01095 0.00006 0.09730 22 A6 -0.02182 0.01379 -0.00033 0.09946 23 A7 -0.00019 0.04595 -0.00004 0.14846 24 A8 -0.00694 -0.02849 0.00000 0.14848 25 A9 0.00693 -0.01282 0.00000 0.15939 26 A10 -0.10918 0.08162 -0.00021 0.16080 27 A11 0.01506 -0.02119 0.00000 0.19187 28 A12 0.04493 -0.03087 0.00225 0.31031 29 A13 -0.00161 -0.00024 0.00047 0.34418 30 A14 -0.04226 0.03384 0.00000 0.34435 31 A15 0.02147 -0.00937 0.00000 0.34435 32 A16 -0.10918 0.08162 -0.00014 0.34436 33 A17 -0.04226 0.03384 0.00000 0.34439 34 A18 -0.00161 -0.00024 0.00000 0.34439 35 A19 0.04493 -0.03087 -0.00001 0.34444 36 A20 0.01506 -0.02119 -0.00013 0.34467 37 A21 0.02147 -0.00937 0.00000 0.34598 38 A22 -0.00019 0.04595 0.00000 0.38465 39 A23 0.00693 -0.01282 -0.00229 0.38660 40 A24 -0.00694 -0.02849 0.00000 0.40650 41 A25 0.11033 -0.11412 0.00001 0.41551 42 A26 0.04253 -0.01095 -0.00362 0.50521 43 A27 0.00029 -0.01848 0.000001000.00000 44 A28 -0.04439 0.03631 0.000001000.00000 45 A29 -0.01595 0.02691 0.000001000.00000 46 A30 -0.02182 0.01379 0.000001000.00000 47 D1 -0.05539 0.04179 0.000001000.00000 48 D2 -0.05444 0.05143 0.000001000.00000 49 D3 0.00554 -0.03930 0.000001000.00000 50 D4 0.00649 -0.02966 0.000001000.00000 51 D5 -0.16442 0.11802 0.000001000.00000 52 D6 -0.16347 0.12766 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01199 0.00921 0.000001000.00000 55 D9 0.00440 0.00085 0.000001000.00000 56 D10 -0.00440 -0.00085 0.000001000.00000 57 D11 -0.01639 0.00835 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01199 -0.00921 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01639 -0.00835 0.000001000.00000 62 D16 -0.05758 0.05891 0.000001000.00000 63 D17 0.00386 0.01802 0.000001000.00000 64 D18 -0.16609 0.14415 0.000001000.00000 65 D19 -0.05551 0.05262 0.000001000.00000 66 D20 0.00592 0.01173 0.000001000.00000 67 D21 -0.16403 0.13786 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01249 0.01330 0.000001000.00000 70 D24 0.00375 0.00798 0.000001000.00000 71 D25 -0.00375 -0.00798 0.000001000.00000 72 D26 -0.01624 0.00532 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01249 -0.01330 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01624 -0.00532 0.000001000.00000 77 D31 0.05758 -0.05891 0.000001000.00000 78 D32 0.05551 -0.05262 0.000001000.00000 79 D33 0.16609 -0.14415 0.000001000.00000 80 D34 0.16403 -0.13786 0.000001000.00000 81 D35 -0.00386 -0.01802 0.000001000.00000 82 D36 -0.00592 -0.01173 0.000001000.00000 83 D37 0.05539 -0.04179 0.000001000.00000 84 D38 0.16442 -0.11802 0.000001000.00000 85 D39 -0.00554 0.03930 0.000001000.00000 86 D40 0.05444 -0.05143 0.000001000.00000 87 D41 0.16347 -0.12766 0.000001000.00000 88 D42 -0.00649 0.02966 0.000001000.00000 RFO step: Lambda0=6.195025628D-07 Lambda=-1.25325042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753201 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00004441 RMS(Int)= 0.00001311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001311 ClnCor: largest displacement from symmetrization is 8.25D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 -0.00048 0.00000 -0.00054 -0.00054 2.61351 R2 4.00865 0.00134 0.00000 -0.00486 -0.00486 4.00380 R3 2.03073 -0.00005 0.00000 0.00003 0.00003 2.03077 R4 2.02979 0.00000 0.00000 0.00019 0.00019 2.02998 R5 2.61251 -0.00026 0.00000 0.00222 0.00222 2.61473 R6 2.03527 -0.00066 0.00000 -0.00065 -0.00065 2.03462 R7 4.00235 0.00222 0.00000 -0.01245 -0.01245 3.98990 R8 2.02961 0.00031 0.00000 0.00143 0.00143 2.03104 R9 2.02933 0.00013 0.00000 0.00070 0.00070 2.03003 R10 2.61251 -0.00026 0.00000 0.00222 0.00222 2.61473 R11 2.02933 0.00013 0.00000 0.00070 0.00070 2.03003 R12 2.02961 0.00031 0.00000 0.00143 0.00143 2.03104 R13 2.61405 -0.00048 0.00000 -0.00054 -0.00054 2.61351 R14 2.03527 -0.00066 0.00000 -0.00065 -0.00065 2.03462 R15 2.02979 0.00000 0.00000 0.00019 0.00019 2.02998 R16 2.03073 -0.00005 0.00000 0.00003 0.00003 2.03077 A1 1.80437 0.00006 0.00000 0.00338 0.00334 1.80771 A2 2.07015 0.00021 0.00000 0.00110 0.00111 2.07126 A3 2.08761 -0.00014 0.00000 -0.00022 -0.00023 2.08739 A4 1.61538 -0.00087 0.00000 -0.00908 -0.00907 1.60631 A5 1.75798 0.00053 0.00000 0.00397 0.00398 1.76196 A6 1.99940 0.00006 0.00000 -0.00024 -0.00024 1.99917 A7 2.10956 0.00167 0.00000 0.00512 0.00510 2.11466 A8 2.05220 -0.00074 0.00000 -0.00115 -0.00115 2.05105 A9 2.05497 -0.00092 0.00000 -0.00359 -0.00358 2.05139 A10 1.80575 -0.00013 0.00000 0.00462 0.00459 1.81033 A11 2.06836 0.00012 0.00000 0.00107 0.00104 2.06939 A12 2.09057 -0.00014 0.00000 -0.00420 -0.00421 2.08636 A13 1.60221 -0.00027 0.00000 0.00525 0.00525 1.60745 A14 1.76504 0.00045 0.00000 0.00117 0.00120 1.76623 A15 2.00025 0.00000 0.00000 -0.00249 -0.00251 1.99774 A16 1.80575 -0.00013 0.00000 0.00462 0.00459 1.81033 A17 1.76504 0.00045 0.00000 0.00117 0.00120 1.76623 A18 1.60221 -0.00027 0.00000 0.00525 0.00525 1.60745 A19 2.09057 -0.00014 0.00000 -0.00420 -0.00421 2.08636 A20 2.06836 0.00012 0.00000 0.00107 0.00104 2.06939 A21 2.00025 0.00000 0.00000 -0.00249 -0.00251 1.99774 A22 2.10956 0.00167 0.00000 0.00512 0.00510 2.11466 A23 2.05497 -0.00092 0.00000 -0.00359 -0.00358 2.05139 A24 2.05220 -0.00074 0.00000 -0.00115 -0.00115 2.05105 A25 1.80437 0.00006 0.00000 0.00338 0.00334 1.80771 A26 1.75798 0.00053 0.00000 0.00397 0.00398 1.76196 A27 1.61538 -0.00087 0.00000 -0.00908 -0.00907 1.60631 A28 2.08761 -0.00014 0.00000 -0.00022 -0.00023 2.08739 A29 2.07015 0.00021 0.00000 0.00110 0.00111 2.07126 A30 1.99940 0.00006 0.00000 -0.00024 -0.00024 1.99917 D1 -1.13626 0.00078 0.00000 0.01130 0.01131 -1.12495 D2 1.61320 0.00058 0.00000 0.01151 0.01151 1.62471 D3 0.61751 -0.00014 0.00000 0.00290 0.00290 0.62042 D4 -2.91622 -0.00035 0.00000 0.00311 0.00311 -2.91311 D5 -3.07022 0.00015 0.00000 0.00411 0.00412 -3.06610 D6 -0.32076 -0.00006 0.00000 0.00432 0.00433 -0.31643 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16759 -0.00009 0.00000 -0.00273 -0.00275 -2.17034 D9 2.09824 -0.00003 0.00000 -0.00094 -0.00095 2.09730 D10 -2.09824 0.00003 0.00000 0.00094 0.00095 -2.09730 D11 2.01735 -0.00007 0.00000 -0.00179 -0.00180 2.01555 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16759 0.00009 0.00000 0.00273 0.00275 2.17034 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01735 0.00007 0.00000 0.00179 0.00180 -2.01555 D16 1.13697 -0.00088 0.00000 -0.01067 -0.01068 1.12628 D17 -0.60137 -0.00052 0.00000 -0.01999 -0.02000 -0.62137 D18 3.08210 -0.00048 0.00000 -0.00796 -0.00798 3.07412 D19 -1.61189 -0.00071 0.00000 -0.01142 -0.01142 -1.62331 D20 2.93296 -0.00035 0.00000 -0.02074 -0.02073 2.91223 D21 0.33325 -0.00031 0.00000 -0.00870 -0.00872 0.32453 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17438 -0.00001 0.00000 -0.00228 -0.00228 2.17210 D24 -2.09270 -0.00002 0.00000 -0.00346 -0.00347 -2.09617 D25 2.09270 0.00002 0.00000 0.00346 0.00347 2.09617 D26 -2.01611 0.00001 0.00000 0.00118 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17438 0.00001 0.00000 0.00228 0.00228 -2.17210 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 -0.00001 0.00000 -0.00118 -0.00119 2.01492 D31 -1.13697 0.00088 0.00000 0.01067 0.01068 -1.12628 D32 1.61189 0.00071 0.00000 0.01142 0.01142 1.62331 D33 -3.08210 0.00048 0.00000 0.00796 0.00798 -3.07412 D34 -0.33325 0.00031 0.00000 0.00870 0.00872 -0.32453 D35 0.60137 0.00052 0.00000 0.01999 0.02000 0.62137 D36 -2.93296 0.00035 0.00000 0.02074 0.02073 -2.91223 D37 1.13626 -0.00078 0.00000 -0.01130 -0.01131 1.12495 D38 3.07022 -0.00015 0.00000 -0.00411 -0.00412 3.06610 D39 -0.61751 0.00014 0.00000 -0.00290 -0.00290 -0.62042 D40 -1.61320 -0.00058 0.00000 -0.01151 -0.01151 -1.62471 D41 0.32076 0.00006 0.00000 -0.00432 -0.00433 0.31643 D42 2.91622 0.00035 0.00000 -0.00311 -0.00311 2.91311 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.031848 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-6.273455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514050 0.228204 -2.735886 2 6 0 0.792165 -0.744717 -1.793127 3 6 0 0.895094 -0.431009 -0.449442 4 6 0 -1.048031 0.215718 0.064242 5 6 0 -1.755193 0.103117 -1.119708 6 6 0 -1.435842 0.877184 -2.220414 7 1 0 0.920372 1.213142 -2.595744 8 1 0 0.370675 -0.053422 -3.762571 9 1 0 0.565723 -1.765477 -2.050028 10 1 0 1.325435 0.514534 -0.173922 11 1 0 1.049992 -1.216004 0.267348 12 1 0 -1.277115 -0.441477 0.882541 13 1 0 -0.690193 1.185392 0.358929 14 1 0 -2.288600 -0.815477 -1.295460 15 1 0 -1.954891 0.720593 -3.147785 16 1 0 -1.099749 1.885496 -2.061706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383011 0.000000 3 C 2.409893 1.383653 0.000000 4 C 3.206396 2.785422 2.111365 0.000000 5 C 2.788754 2.767914 2.785422 1.383653 0.000000 6 C 2.118718 2.788754 3.206396 2.409893 1.383011 7 H 1.074635 2.119869 2.703791 3.456153 3.251076 8 H 1.074221 2.129378 3.375561 4.090191 3.395371 9 H 2.108989 1.076673 2.109778 3.316545 3.121504 10 H 2.702590 2.119413 1.074782 2.404028 3.248699 11 H 3.375262 2.129353 1.074243 2.548094 3.396037 12 H 4.092648 3.396037 2.548094 1.074243 2.129353 13 H 3.456052 3.248699 2.404028 1.074782 2.119413 14 H 3.319479 3.121504 3.316545 2.109778 1.076673 15 H 2.551034 3.395371 4.090191 3.375561 2.129378 16 H 2.409457 3.251076 3.456153 2.703791 2.119869 6 7 8 9 10 6 C 0.000000 7 H 2.409457 0.000000 8 H 2.551034 1.807715 0.000000 9 H 3.319479 3.048894 2.429399 0.000000 10 H 3.456052 2.552911 3.756666 3.048833 0.000000 11 H 4.092648 3.756974 4.248920 2.430364 1.807028 12 H 3.375262 4.434545 4.943972 3.707963 2.967042 13 H 2.702590 3.365232 4.432478 4.010988 2.190146 14 H 2.108989 4.012921 3.706630 3.101456 4.010988 15 H 1.074221 2.968921 2.526918 3.706630 4.432478 16 H 1.074635 2.195028 2.968921 4.012921 3.365232 11 12 13 14 15 11 H 0.000000 12 H 2.528592 0.000000 13 H 2.967042 1.807028 0.000000 14 H 3.707963 2.430364 3.048833 0.000000 15 H 4.943972 4.248920 3.756666 2.429399 0.000000 16 H 4.434545 3.756974 2.552911 3.048894 1.807715 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373433 1.159549 1.059359 2 6 0 0.373433 -0.184830 1.383957 3 6 0 -0.694839 -1.000629 1.055683 4 6 0 -0.694839 -1.000629 -1.055683 5 6 0 0.373433 -0.184830 -1.383957 6 6 0 0.373433 1.159549 -1.059359 7 1 0 -0.555080 1.699224 1.097514 8 1 0 1.244149 1.754651 1.263459 9 1 0 1.326923 -0.656283 1.550728 10 1 0 -1.686919 -0.589070 1.095073 11 1 0 -0.641235 -2.053058 1.264296 12 1 0 -0.641235 -2.053058 -1.264296 13 1 0 -1.686919 -0.589070 -1.095073 14 1 0 1.326923 -0.656283 -1.550728 15 1 0 1.244149 1.754651 -1.263459 16 1 0 -0.555080 1.699224 -1.097514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391165 3.8094191 2.4038811 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3922663139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973810 0.000000 0.000000 0.227363 Ang= 26.28 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602690528 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002345187 -0.001925630 -0.000150475 2 6 -0.000071792 0.001577634 -0.000710184 3 6 0.001238105 -0.000730165 -0.000150545 4 6 -0.001338287 0.000127332 0.000530549 5 6 0.000621260 0.001346966 -0.000893399 6 6 -0.002780537 -0.000219643 0.001204559 7 1 -0.000397151 -0.000006249 0.000123252 8 1 0.000139890 -0.000098796 0.000094692 9 1 0.000337486 0.000224209 0.000038423 10 1 -0.000128721 -0.000124570 -0.000034274 11 1 -0.000049928 -0.000052401 -0.000113168 12 1 -0.000045574 -0.000053850 -0.000114319 13 1 0.000003747 -0.000168659 -0.000069293 14 1 -0.000090589 0.000366684 0.000151589 15 1 -0.000110375 -0.000015500 0.000160852 16 1 0.000327281 -0.000247360 -0.000068259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780537 RMS 0.000783846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316303 RMS 0.000412717 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23354 0.00587 0.01392 0.01644 0.02000 Eigenvalues --- 0.02655 0.04134 0.04511 0.05295 0.06098 Eigenvalues --- 0.06222 0.06448 0.06600 0.06646 0.07204 Eigenvalues --- 0.07866 0.08198 0.08272 0.08323 0.08654 Eigenvalues --- 0.09779 0.09972 0.14863 0.14864 0.15994 Eigenvalues --- 0.16147 0.19254 0.30476 0.34422 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34447 Eigenvalues --- 0.34468 0.34598 0.38275 0.38468 0.40675 Eigenvalues --- 0.41611 0.494581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58165 -0.57408 -0.17023 -0.17023 0.16899 R10 D33 D18 D41 D6 1 0.16899 -0.13424 0.13424 -0.13058 0.13058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 -0.17023 0.00114 -0.23354 2 R2 -0.58414 0.58165 0.00000 0.00587 3 R3 0.00294 0.00427 0.00000 0.01392 4 R4 0.00403 0.00482 -0.00055 0.01644 5 R5 -0.05313 0.16899 0.00000 0.02000 6 R6 -0.00005 -0.02298 -0.00007 0.02655 7 R7 0.58189 -0.57408 0.00000 0.04134 8 R8 -0.00307 0.00303 -0.00062 0.04511 9 R9 -0.00415 0.00642 0.00000 0.05295 10 R10 -0.05313 0.16899 0.00021 0.06098 11 R11 -0.00415 0.00642 0.00000 0.06222 12 R12 -0.00307 0.00303 0.00000 0.06448 13 R13 0.05291 -0.17023 0.00023 0.06600 14 R14 -0.00005 -0.02298 0.00000 0.06646 15 R15 0.00403 0.00482 -0.00005 0.07204 16 R16 0.00294 0.00427 0.00000 0.07866 17 A1 0.11052 -0.10890 0.00007 0.08198 18 A2 -0.01546 0.02705 0.00000 0.08272 19 A3 -0.04489 0.03527 0.00024 0.08323 20 A4 -0.00022 -0.02619 0.00000 0.08654 21 A5 0.04273 -0.00554 0.00052 0.09779 22 A6 -0.02159 0.01273 -0.00007 0.09972 23 A7 -0.00015 0.04966 0.00006 0.14863 24 A8 -0.00677 -0.02934 0.00000 0.14864 25 A9 0.00669 -0.01560 0.00000 0.15994 26 A10 -0.10914 0.08707 -0.00092 0.16147 27 A11 0.01594 -0.02143 0.00000 0.19254 28 A12 0.04548 -0.03569 0.00142 0.30476 29 A13 -0.00121 0.00503 -0.00013 0.34422 30 A14 -0.04294 0.03626 0.00000 0.34435 31 A15 0.02192 -0.01250 0.00000 0.34435 32 A16 -0.10914 0.08707 -0.00006 0.34438 33 A17 -0.04294 0.03626 0.00000 0.34439 34 A18 -0.00121 0.00503 0.00000 0.34439 35 A19 0.04548 -0.03569 -0.00017 0.34447 36 A20 0.01594 -0.02143 -0.00020 0.34468 37 A21 0.02192 -0.01250 0.00000 0.34598 38 A22 -0.00015 0.04966 -0.00105 0.38275 39 A23 0.00669 -0.01560 0.00000 0.38468 40 A24 -0.00677 -0.02934 0.00000 0.40675 41 A25 0.11052 -0.10890 -0.00093 0.41611 42 A26 0.04273 -0.00554 -0.00277 0.49458 43 A27 -0.00022 -0.02619 0.000001000.00000 44 A28 -0.04489 0.03527 0.000001000.00000 45 A29 -0.01546 0.02705 0.000001000.00000 46 A30 -0.02159 0.01273 0.000001000.00000 47 D1 -0.05454 0.05479 0.000001000.00000 48 D2 -0.05375 0.06402 0.000001000.00000 49 D3 0.00601 -0.03225 0.000001000.00000 50 D4 0.00680 -0.02302 0.000001000.00000 51 D5 -0.16396 0.12135 0.000001000.00000 52 D6 -0.16317 0.13058 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01276 0.00693 0.000001000.00000 55 D9 0.00384 0.00064 0.000001000.00000 56 D10 -0.00384 -0.00064 0.000001000.00000 57 D11 -0.01660 0.00629 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01276 -0.00693 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01660 -0.00629 0.000001000.00000 62 D16 -0.05726 0.04487 0.000001000.00000 63 D17 0.00380 -0.00567 0.000001000.00000 64 D18 -0.16580 0.13424 0.000001000.00000 65 D19 -0.05515 0.03859 0.000001000.00000 66 D20 0.00591 -0.01195 0.000001000.00000 67 D21 -0.16368 0.12796 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01269 0.01164 0.000001000.00000 70 D24 0.00377 0.00486 0.000001000.00000 71 D25 -0.00377 -0.00486 0.000001000.00000 72 D26 -0.01646 0.00678 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01269 -0.01164 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01646 -0.00678 0.000001000.00000 77 D31 0.05726 -0.04487 0.000001000.00000 78 D32 0.05515 -0.03859 0.000001000.00000 79 D33 0.16580 -0.13424 0.000001000.00000 80 D34 0.16368 -0.12796 0.000001000.00000 81 D35 -0.00380 0.00567 0.000001000.00000 82 D36 -0.00591 0.01195 0.000001000.00000 83 D37 0.05454 -0.05479 0.000001000.00000 84 D38 0.16396 -0.12135 0.000001000.00000 85 D39 -0.00601 0.03225 0.000001000.00000 86 D40 0.05375 -0.06402 0.000001000.00000 87 D41 0.16317 -0.13058 0.000001000.00000 88 D42 -0.00680 0.02302 0.000001000.00000 RFO step: Lambda0=5.589992155D-06 Lambda=-6.43773119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451131 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R2 4.00380 0.00232 0.00000 0.00834 0.00834 4.01213 R3 2.03077 -0.00014 0.00000 -0.00056 -0.00056 2.03020 R4 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R5 2.61473 -0.00009 0.00000 -0.00011 -0.00011 2.61462 R6 2.03462 -0.00029 0.00000 0.00084 0.00084 2.03546 R7 3.98990 0.00139 0.00000 0.00958 0.00958 3.99948 R8 2.03104 -0.00017 0.00000 -0.00048 -0.00048 2.03057 R9 2.03003 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R10 2.61473 -0.00009 0.00000 -0.00011 -0.00011 2.61462 R11 2.03003 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R12 2.03104 -0.00017 0.00000 -0.00048 -0.00048 2.03057 R13 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R14 2.03462 -0.00029 0.00000 0.00084 0.00084 2.03546 R15 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R16 2.03077 -0.00014 0.00000 -0.00056 -0.00056 2.03020 A1 1.80771 -0.00003 0.00000 0.00146 0.00146 1.80917 A2 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A3 2.08739 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A4 1.60631 -0.00046 0.00000 -0.00415 -0.00415 1.60216 A5 1.76196 0.00034 0.00000 0.00279 0.00278 1.76474 A6 1.99917 0.00007 0.00000 0.00000 0.00001 1.99917 A7 2.11466 0.00070 0.00000 -0.00012 -0.00012 2.11454 A8 2.05105 -0.00035 0.00000 0.00145 0.00144 2.05249 A9 2.05139 -0.00035 0.00000 0.00012 0.00011 2.05151 A10 1.81033 0.00004 0.00000 0.00106 0.00105 1.81139 A11 2.06939 0.00004 0.00000 0.00230 0.00230 2.07169 A12 2.08636 -0.00009 0.00000 -0.00234 -0.00234 2.08402 A13 1.60745 -0.00027 0.00000 0.00333 0.00332 1.61078 A14 1.76623 0.00021 0.00000 -0.00383 -0.00383 1.76240 A15 1.99774 0.00006 0.00000 -0.00007 -0.00006 1.99768 A16 1.81033 0.00004 0.00000 0.00106 0.00105 1.81139 A17 1.76623 0.00021 0.00000 -0.00383 -0.00383 1.76240 A18 1.60745 -0.00027 0.00000 0.00333 0.00332 1.61078 A19 2.08636 -0.00009 0.00000 -0.00234 -0.00234 2.08402 A20 2.06939 0.00004 0.00000 0.00230 0.00230 2.07169 A21 1.99774 0.00006 0.00000 -0.00007 -0.00006 1.99768 A22 2.11466 0.00070 0.00000 -0.00012 -0.00012 2.11454 A23 2.05139 -0.00035 0.00000 0.00012 0.00011 2.05151 A24 2.05105 -0.00035 0.00000 0.00145 0.00144 2.05249 A25 1.80771 -0.00003 0.00000 0.00146 0.00146 1.80917 A26 1.76196 0.00034 0.00000 0.00279 0.00278 1.76474 A27 1.60631 -0.00046 0.00000 -0.00415 -0.00415 1.60216 A28 2.08739 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A29 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A30 1.99917 0.00007 0.00000 0.00000 0.00001 1.99917 D1 -1.12495 0.00042 0.00000 0.00245 0.00245 -1.12250 D2 1.62471 0.00036 0.00000 0.00658 0.00658 1.63129 D3 0.62042 -0.00010 0.00000 -0.00153 -0.00153 0.61888 D4 -2.91311 -0.00016 0.00000 0.00259 0.00260 -2.91051 D5 -3.06610 0.00006 0.00000 -0.00186 -0.00186 -3.06796 D6 -0.31643 0.00000 0.00000 0.00227 0.00227 -0.31417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17034 -0.00002 0.00000 -0.00133 -0.00133 -2.17167 D9 2.09730 -0.00003 0.00000 -0.00074 -0.00074 2.09656 D10 -2.09730 0.00003 0.00000 0.00074 0.00074 -2.09656 D11 2.01555 0.00001 0.00000 -0.00059 -0.00059 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17034 0.00002 0.00000 0.00133 0.00133 2.17167 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01555 -0.00001 0.00000 0.00059 0.00059 -2.01496 D16 1.12628 -0.00039 0.00000 -0.00266 -0.00266 1.12362 D17 -0.62137 -0.00011 0.00000 -0.00804 -0.00805 -0.62941 D18 3.07412 -0.00014 0.00000 -0.00783 -0.00783 3.06629 D19 -1.62331 -0.00033 0.00000 -0.00707 -0.00707 -1.63038 D20 2.91223 -0.00004 0.00000 -0.01246 -0.01246 2.89977 D21 0.32453 -0.00008 0.00000 -0.01224 -0.01224 0.31229 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17210 0.00001 0.00000 -0.00382 -0.00381 2.16828 D24 -2.09617 0.00003 0.00000 -0.00361 -0.00362 -2.09978 D25 2.09617 -0.00003 0.00000 0.00361 0.00362 2.09978 D26 -2.01492 -0.00002 0.00000 -0.00020 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17210 -0.00001 0.00000 0.00382 0.00381 -2.16828 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00020 0.00020 2.01512 D31 -1.12628 0.00039 0.00000 0.00266 0.00266 -1.12362 D32 1.62331 0.00033 0.00000 0.00707 0.00707 1.63038 D33 -3.07412 0.00014 0.00000 0.00783 0.00783 -3.06629 D34 -0.32453 0.00008 0.00000 0.01224 0.01224 -0.31229 D35 0.62137 0.00011 0.00000 0.00804 0.00805 0.62941 D36 -2.91223 0.00004 0.00000 0.01246 0.01246 -2.89977 D37 1.12495 -0.00042 0.00000 -0.00245 -0.00245 1.12250 D38 3.06610 -0.00006 0.00000 0.00186 0.00186 3.06796 D39 -0.62042 0.00010 0.00000 0.00153 0.00153 -0.61888 D40 -1.62471 -0.00036 0.00000 -0.00658 -0.00658 -1.63129 D41 0.31643 0.00000 0.00000 -0.00227 -0.00227 0.31417 D42 2.91311 0.00016 0.00000 -0.00259 -0.00260 2.91051 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.020875 0.001800 NO RMS Displacement 0.004511 0.001200 NO Predicted change in Energy=-2.943734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515723 0.226614 -2.736624 2 6 0 0.796147 -0.744668 -1.794310 3 6 0 0.897738 -0.430316 -0.450731 4 6 0 -1.050052 0.217964 0.064186 5 6 0 -1.758460 0.105578 -1.118975 6 6 0 -1.438229 0.876945 -2.220078 7 1 0 0.917770 1.212914 -2.596016 8 1 0 0.375259 -0.055726 -3.763301 9 1 0 0.576769 -1.767404 -2.051341 10 1 0 1.331702 0.512569 -0.172781 11 1 0 1.047403 -1.217052 0.265123 12 1 0 -1.276905 -0.443456 0.879576 13 1 0 -0.695140 1.187159 0.363034 14 1 0 -2.297941 -0.810619 -1.291384 15 1 0 -1.959698 0.721414 -3.146033 16 1 0 -1.098193 1.883884 -2.063076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382021 0.000000 3 C 2.408899 1.383597 0.000000 4 C 3.208778 2.790899 2.116434 0.000000 5 C 2.793446 2.775791 2.790899 1.383597 0.000000 6 C 2.123129 2.793446 3.208778 2.408899 1.382021 7 H 1.074337 2.118880 2.702379 3.455274 3.251161 8 H 1.074017 2.128078 3.374377 4.093418 3.401652 9 H 2.109372 1.077117 2.110161 3.326212 3.135389 10 H 2.705713 2.120571 1.074529 2.411576 3.257304 11 H 3.373031 2.127802 1.074151 2.549306 3.396755 12 H 4.091382 3.396755 2.549306 1.074151 2.127802 13 H 3.463627 3.257304 2.411576 1.074529 2.120571 14 H 3.328854 3.135389 3.326212 2.110161 1.077117 15 H 2.557372 3.401652 4.093418 3.374377 2.128078 16 H 2.409343 3.251161 3.455274 2.702379 2.118880 6 7 8 9 10 6 C 0.000000 7 H 2.409343 0.000000 8 H 2.557372 1.807297 0.000000 9 H 3.328854 3.048811 2.429250 0.000000 10 H 3.463627 2.556148 3.758933 3.049129 0.000000 11 H 4.091382 3.756016 4.246017 2.427013 1.806702 12 H 3.373031 4.431693 4.943308 3.712038 2.970904 13 H 2.705713 3.370180 4.440401 4.021990 2.202330 14 H 2.109372 4.017156 3.718365 3.123609 4.021990 15 H 1.074017 2.970507 2.537123 3.718365 4.440401 16 H 1.074337 2.190509 2.970507 4.017156 3.370180 11 12 13 14 15 11 H 0.000000 12 H 2.525551 0.000000 13 H 2.970904 1.806702 0.000000 14 H 3.712038 2.427013 3.049129 0.000000 15 H 4.943308 4.246017 3.758933 2.429250 0.000000 16 H 4.431693 3.756016 2.556148 3.048811 1.807297 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372955 1.159157 1.061564 2 6 0 0.372955 -0.183784 1.387895 3 6 0 -0.694100 -1.000514 1.058217 4 6 0 -0.694100 -1.000514 -1.058217 5 6 0 0.372955 -0.183784 -1.387895 6 6 0 0.372955 1.159157 -1.061564 7 1 0 -0.555828 1.698071 1.095255 8 1 0 1.242240 1.754983 1.268561 9 1 0 1.325761 -0.655056 1.561804 10 1 0 -1.687750 -0.593786 1.101165 11 1 0 -0.635285 -2.053366 1.262776 12 1 0 -0.635285 -2.053366 -1.262776 13 1 0 -1.687750 -0.593786 -1.101165 14 1 0 1.325761 -0.655056 -1.561804 15 1 0 1.242240 1.754983 -1.268561 16 1 0 -0.555828 1.698071 -1.095255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430740 3.7929424 2.3977008 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2518653322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000472 Ang= -0.05 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602722006 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002435949 -0.001635330 -0.000760017 2 6 -0.000618032 0.001136078 -0.000358986 3 6 0.000622940 -0.001116331 0.000447011 4 6 -0.000861508 -0.000622264 0.000839439 5 6 0.000908655 0.000627953 -0.000762580 6 6 -0.002952815 0.000158205 0.000664555 7 1 -0.000343221 0.000175302 0.000156945 8 1 -0.000072442 -0.000034531 -0.000081394 9 1 0.000076349 0.000628462 0.000115968 10 1 -0.000516674 0.000250449 -0.000040456 11 1 0.000272741 -0.000022367 0.000029851 12 1 -0.000188516 0.000131153 0.000151789 13 1 0.000481641 -0.000081819 -0.000304370 14 1 0.000353276 0.000536294 0.000042760 15 1 -0.000005646 -0.000056763 -0.000099052 16 1 0.000407302 -0.000074493 -0.000041463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952815 RMS 0.000759082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722830 RMS 0.000361143 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23476 0.00585 0.01337 0.01390 0.01996 Eigenvalues --- 0.02835 0.04023 0.04137 0.05296 0.06220 Eigenvalues --- 0.06251 0.06446 0.06631 0.06649 0.07376 Eigenvalues --- 0.07867 0.08209 0.08277 0.08317 0.08657 Eigenvalues --- 0.09752 0.10034 0.14884 0.14886 0.16008 Eigenvalues --- 0.16311 0.19256 0.29463 0.34422 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34447 Eigenvalues --- 0.34476 0.34598 0.37867 0.38489 0.40684 Eigenvalues --- 0.41530 0.476791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.60605 -0.55024 -0.17407 -0.17407 0.17094 R10 D41 D6 D38 D5 1 0.17094 -0.14330 0.14330 -0.11683 0.11683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 -0.17407 0.00164 -0.23476 2 R2 -0.58362 0.60605 0.00000 0.00585 3 R3 0.00297 0.00316 -0.00031 0.01337 4 R4 0.00406 0.00431 0.00000 0.01390 5 R5 -0.05306 0.17094 0.00000 0.01996 6 R6 -0.00002 -0.02177 0.00047 0.02835 7 R7 0.58249 -0.55024 -0.00018 0.04023 8 R8 -0.00304 0.00297 0.00000 0.04137 9 R9 -0.00412 0.00670 0.00000 0.05296 10 R10 -0.05306 0.17094 0.00000 0.06220 11 R11 -0.00412 0.00670 -0.00012 0.06251 12 R12 -0.00304 0.00297 0.00000 0.06446 13 R13 0.05295 -0.17407 0.00005 0.06631 14 R14 -0.00002 -0.02177 0.00000 0.06649 15 R15 0.00406 0.00431 0.00021 0.07376 16 R16 0.00297 0.00316 0.00000 0.07867 17 A1 0.11023 -0.10421 -0.00004 0.08209 18 A2 -0.01528 0.02873 0.00000 0.08277 19 A3 -0.04517 0.03534 -0.00035 0.08317 20 A4 0.00008 -0.04650 0.00000 0.08657 21 A5 0.04275 0.00539 0.00004 0.09752 22 A6 -0.02152 0.01293 -0.00019 0.10034 23 A7 -0.00004 0.05516 0.00000 0.14884 24 A8 -0.00677 -0.02575 -0.00003 0.14886 25 A9 0.00670 -0.01853 0.00000 0.16008 26 A10 -0.10955 0.09131 -0.00024 0.16311 27 A11 0.01623 -0.01237 0.00000 0.19256 28 A12 0.04520 -0.04589 0.00163 0.29463 29 A13 -0.00061 0.02119 0.00006 0.34422 30 A14 -0.04317 0.02297 0.00000 0.34435 31 A15 0.02195 -0.01438 0.00000 0.34435 32 A16 -0.10955 0.09131 0.00000 0.34438 33 A17 -0.04317 0.02297 0.00000 0.34439 34 A18 -0.00061 0.02119 0.00000 0.34439 35 A19 0.04520 -0.04589 0.00000 0.34447 36 A20 0.01623 -0.01237 0.00012 0.34476 37 A21 0.02195 -0.01438 0.00000 0.34598 38 A22 -0.00004 0.05516 -0.00177 0.37867 39 A23 0.00670 -0.01853 0.00000 0.38489 40 A24 -0.00677 -0.02575 0.00000 0.40684 41 A25 0.11023 -0.10421 0.00001 0.41530 42 A26 0.04275 0.00539 -0.00154 0.47679 43 A27 0.00008 -0.04650 0.000001000.00000 44 A28 -0.04517 0.03534 0.000001000.00000 45 A29 -0.01528 0.02873 0.000001000.00000 46 A30 -0.02152 0.01293 0.000001000.00000 47 D1 -0.05517 0.06716 0.000001000.00000 48 D2 -0.05405 0.09364 0.000001000.00000 49 D3 0.00554 -0.04059 0.000001000.00000 50 D4 0.00665 -0.01412 0.000001000.00000 51 D5 -0.16438 0.11683 0.000001000.00000 52 D6 -0.16326 0.14330 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01300 0.00078 0.000001000.00000 55 D9 0.00360 -0.00238 0.000001000.00000 56 D10 -0.00360 0.00238 0.000001000.00000 57 D11 -0.01661 0.00316 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01300 -0.00078 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01661 -0.00316 0.000001000.00000 62 D16 -0.05657 0.03216 0.000001000.00000 63 D17 0.00441 -0.04374 0.000001000.00000 64 D18 -0.16524 0.10256 0.000001000.00000 65 D19 -0.05481 0.00725 0.000001000.00000 66 D20 0.00617 -0.06865 0.000001000.00000 67 D21 -0.16349 0.07765 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01254 -0.00420 0.000001000.00000 70 D24 0.00398 -0.01089 0.000001000.00000 71 D25 -0.00398 0.01089 0.000001000.00000 72 D26 -0.01652 0.00669 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01254 0.00420 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01652 -0.00669 0.000001000.00000 77 D31 0.05657 -0.03216 0.000001000.00000 78 D32 0.05481 -0.00725 0.000001000.00000 79 D33 0.16524 -0.10256 0.000001000.00000 80 D34 0.16349 -0.07765 0.000001000.00000 81 D35 -0.00441 0.04374 0.000001000.00000 82 D36 -0.00617 0.06865 0.000001000.00000 83 D37 0.05517 -0.06716 0.000001000.00000 84 D38 0.16438 -0.11683 0.000001000.00000 85 D39 -0.00554 0.04059 0.000001000.00000 86 D40 0.05405 -0.09364 0.000001000.00000 87 D41 0.16326 -0.14330 0.000001000.00000 88 D42 -0.00665 0.01412 0.000001000.00000 RFO step: Lambda0=1.149854649D-05 Lambda=-4.08669537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205861 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 ClnCor: largest displacement from symmetrization is 3.80D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00059 0.00000 0.00076 0.00076 2.61240 R2 4.01213 0.00172 0.00000 0.00210 0.00210 4.01423 R3 2.03020 0.00005 0.00000 0.00007 0.00007 2.03027 R4 2.02960 0.00010 0.00000 0.00016 0.00016 2.02976 R5 2.61462 0.00032 0.00000 -0.00092 -0.00092 2.61370 R6 2.03546 -0.00064 0.00000 -0.00084 -0.00084 2.03462 R7 3.99948 0.00030 0.00000 0.01250 0.01250 4.01198 R8 2.03057 0.00000 0.00000 -0.00007 -0.00007 2.03049 R9 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R10 2.61462 0.00032 0.00000 -0.00092 -0.00092 2.61370 R11 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R12 2.03057 0.00000 0.00000 -0.00007 -0.00007 2.03049 R13 2.61164 -0.00059 0.00000 0.00076 0.00076 2.61240 R14 2.03546 -0.00064 0.00000 -0.00084 -0.00084 2.03462 R15 2.02960 0.00010 0.00000 0.00016 0.00016 2.02976 R16 2.03020 0.00005 0.00000 0.00007 0.00007 2.03027 A1 1.80917 -0.00031 0.00000 -0.00175 -0.00174 1.80743 A2 2.07149 0.00010 0.00000 0.00034 0.00033 2.07182 A3 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A4 1.60216 -0.00031 0.00000 -0.00303 -0.00304 1.59912 A5 1.76474 0.00026 0.00000 0.00059 0.00059 1.76533 A6 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A7 2.11454 0.00121 0.00000 0.00411 0.00410 2.11864 A8 2.05249 -0.00058 0.00000 -0.00023 -0.00025 2.05225 A9 2.05151 -0.00057 0.00000 -0.00098 -0.00100 2.05051 A10 1.81139 -0.00012 0.00000 -0.00364 -0.00363 1.80775 A11 2.07169 0.00001 0.00000 0.00173 0.00172 2.07341 A12 2.08402 0.00005 0.00000 0.00132 0.00130 2.08532 A13 1.61078 -0.00038 0.00000 -0.00163 -0.00163 1.60915 A14 1.76240 0.00029 0.00000 -0.00269 -0.00269 1.75971 A15 1.99768 0.00005 0.00000 0.00125 0.00124 1.99891 A16 1.81139 -0.00012 0.00000 -0.00364 -0.00363 1.80775 A17 1.76240 0.00029 0.00000 -0.00269 -0.00269 1.75971 A18 1.61078 -0.00038 0.00000 -0.00163 -0.00163 1.60915 A19 2.08402 0.00005 0.00000 0.00132 0.00130 2.08532 A20 2.07169 0.00001 0.00000 0.00173 0.00172 2.07341 A21 1.99768 0.00005 0.00000 0.00125 0.00124 1.99891 A22 2.11454 0.00121 0.00000 0.00411 0.00410 2.11864 A23 2.05151 -0.00057 0.00000 -0.00098 -0.00100 2.05051 A24 2.05249 -0.00058 0.00000 -0.00023 -0.00025 2.05225 A25 1.80917 -0.00031 0.00000 -0.00175 -0.00174 1.80743 A26 1.76474 0.00026 0.00000 0.00059 0.00059 1.76533 A27 1.60216 -0.00031 0.00000 -0.00303 -0.00304 1.59912 A28 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A29 2.07149 0.00010 0.00000 0.00034 0.00033 2.07182 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 -1.12250 0.00028 0.00000 -0.00379 -0.00380 -1.12629 D2 1.63129 0.00031 0.00000 0.00427 0.00427 1.63556 D3 0.61888 -0.00024 0.00000 -0.00833 -0.00833 0.61055 D4 -2.91051 -0.00021 0.00000 -0.00027 -0.00027 -2.91078 D5 -3.06796 0.00015 0.00000 -0.00390 -0.00390 -3.07186 D6 -0.31417 0.00018 0.00000 0.00416 0.00416 -0.31000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17167 -0.00005 0.00000 -0.00093 -0.00092 -2.17259 D9 2.09656 -0.00004 0.00000 -0.00086 -0.00086 2.09570 D10 -2.09656 0.00004 0.00000 0.00086 0.00086 -2.09570 D11 2.01496 -0.00001 0.00000 -0.00006 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17167 0.00005 0.00000 0.00093 0.00092 2.17259 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00006 0.00007 -2.01489 D16 1.12362 -0.00018 0.00000 0.00283 0.00283 1.12646 D17 -0.62941 0.00034 0.00000 0.00636 0.00636 -0.62305 D18 3.06629 0.00012 0.00000 -0.00243 -0.00243 3.06386 D19 -1.63038 -0.00021 0.00000 -0.00539 -0.00538 -1.63576 D20 2.89977 0.00031 0.00000 -0.00186 -0.00185 2.89792 D21 0.31229 0.00009 0.00000 -0.01065 -0.01065 0.30164 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16828 0.00013 0.00000 -0.00116 -0.00115 2.16713 D24 -2.09978 0.00013 0.00000 -0.00062 -0.00062 -2.10041 D25 2.09978 -0.00013 0.00000 0.00062 0.00062 2.10041 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16828 -0.00013 0.00000 0.00116 0.00115 -2.16713 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 -1.12362 0.00018 0.00000 -0.00283 -0.00283 -1.12646 D32 1.63038 0.00021 0.00000 0.00539 0.00538 1.63576 D33 -3.06629 -0.00012 0.00000 0.00243 0.00243 -3.06386 D34 -0.31229 -0.00009 0.00000 0.01065 0.01065 -0.30164 D35 0.62941 -0.00034 0.00000 -0.00636 -0.00636 0.62305 D36 -2.89977 -0.00031 0.00000 0.00186 0.00185 -2.89792 D37 1.12250 -0.00028 0.00000 0.00379 0.00380 1.12629 D38 3.06796 -0.00015 0.00000 0.00390 0.00390 3.07186 D39 -0.61888 0.00024 0.00000 0.00833 0.00833 -0.61055 D40 -1.63129 -0.00031 0.00000 -0.00427 -0.00427 -1.63556 D41 0.31417 -0.00018 0.00000 -0.00416 -0.00416 0.31000 D42 2.91051 0.00021 0.00000 0.00027 0.00027 2.91078 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.006286 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-1.471146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515842 0.226534 -2.738357 2 6 0 0.794888 -0.743422 -1.793682 3 6 0 0.901064 -0.431358 -0.450427 4 6 0 -1.052812 0.218948 0.066099 5 6 0 -1.756603 0.105787 -1.119171 6 6 0 -1.439133 0.877205 -2.221541 7 1 0 0.914839 1.214066 -2.597438 8 1 0 0.375875 -0.056405 -3.765029 9 1 0 0.578732 -1.766408 -2.050595 10 1 0 1.333619 0.511614 -0.170730 11 1 0 1.047346 -1.218921 0.265301 12 1 0 -1.277840 -0.445033 0.879987 13 1 0 -0.696089 1.187159 0.365843 14 1 0 -2.298407 -0.808814 -1.289996 15 1 0 -1.961283 0.721467 -3.147179 16 1 0 -1.096147 1.883380 -2.065814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382422 0.000000 3 C 2.411606 1.383110 0.000000 4 C 3.213363 2.792658 2.123047 0.000000 5 C 2.792910 2.772404 2.792658 1.383110 0.000000 6 C 2.124240 2.792910 3.213363 2.411606 1.382422 7 H 1.074373 2.119474 2.705045 3.457794 3.248101 8 H 1.074105 2.129266 3.376833 4.098110 3.402107 9 H 2.109215 1.076674 2.108743 3.329259 3.134717 10 H 2.709749 2.121160 1.074491 2.415946 3.257868 11 H 3.375471 2.128203 1.074207 2.553000 3.396137 12 H 4.093984 3.396137 2.553000 1.074207 2.128203 13 H 3.468088 3.257868 2.415946 1.074491 2.121160 14 H 3.330119 3.134717 3.329259 2.108743 1.076674 15 H 2.558953 3.402107 4.098110 3.376833 2.129266 16 H 2.407480 3.248101 3.457794 2.705045 2.119474 6 7 8 9 10 6 C 0.000000 7 H 2.407480 0.000000 8 H 2.558953 1.807720 0.000000 9 H 3.330119 3.048808 2.429927 0.000000 10 H 3.468088 2.560806 3.762832 3.048464 0.000000 11 H 4.093984 3.759290 4.248045 2.425432 1.807437 12 H 3.375471 4.433163 4.945905 3.712305 2.973028 13 H 2.709749 3.372958 4.445184 4.023419 2.205445 14 H 2.109215 4.015769 3.720712 3.126249 4.023419 15 H 1.074105 2.969334 2.539514 3.720712 4.445184 16 H 1.074373 2.185102 2.969334 4.015769 3.372958 11 12 13 14 15 11 H 0.000000 12 H 2.526506 0.000000 13 H 2.973028 1.807437 0.000000 14 H 3.712305 2.425432 3.048464 0.000000 15 H 4.945905 4.248045 3.762832 2.429927 0.000000 16 H 4.433163 3.759290 2.560806 3.048808 1.807720 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372548 1.160770 1.062120 2 6 0 0.372548 -0.183128 1.386202 3 6 0 -0.693411 -1.002462 1.061523 4 6 0 -0.693411 -1.002462 -1.061523 5 6 0 0.372548 -0.183128 -1.386202 6 6 0 0.372548 1.160770 -1.062120 7 1 0 -0.556813 1.698953 1.092551 8 1 0 1.241251 1.757379 1.269757 9 1 0 1.324830 -0.653325 1.563124 10 1 0 -1.688166 -0.598363 1.102722 11 1 0 -0.631207 -2.055722 1.263253 12 1 0 -0.631207 -2.055722 -1.263253 13 1 0 -1.688166 -0.598363 -1.102722 14 1 0 1.324830 -0.653325 -1.563124 15 1 0 1.241251 1.757379 -1.269757 16 1 0 -0.556813 1.698953 -1.092551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359834 3.7909057 2.3943648 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1625045823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000608 Ang= -0.07 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602739659 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001623187 -0.001175097 -0.000072143 2 6 0.000563959 0.000875167 -0.000153432 3 6 0.000480248 -0.000941615 -0.000279024 4 6 -0.000989111 -0.000452571 0.000109415 5 6 0.000033342 0.001051772 -0.000013158 6 6 -0.001821265 -0.000028686 0.000838431 7 1 -0.000049642 0.000010154 0.000032596 8 1 0.000005162 -0.000119069 0.000072942 9 1 -0.000240568 0.000357409 0.000005888 10 1 -0.000617223 0.000258830 -0.000030065 11 1 0.000388939 0.000017288 -0.000146208 12 1 -0.000325638 0.000255120 0.000042698 13 1 0.000560797 -0.000133248 -0.000341486 14 1 0.000371090 0.000153831 -0.000155810 15 1 -0.000038049 -0.000104687 0.000084365 16 1 0.000054772 -0.000024598 0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821265 RMS 0.000545972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606297 RMS 0.000300898 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22799 0.00585 0.00808 0.01394 0.01881 Eigenvalues --- 0.01989 0.04091 0.04116 0.05290 0.06233 Eigenvalues --- 0.06248 0.06437 0.06631 0.06850 0.07371 Eigenvalues --- 0.07866 0.08202 0.08273 0.08341 0.08659 Eigenvalues --- 0.09717 0.10055 0.14932 0.14942 0.15965 Eigenvalues --- 0.17078 0.19256 0.28397 0.34424 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34450 Eigenvalues --- 0.34487 0.34598 0.37249 0.38484 0.40689 Eigenvalues --- 0.41572 0.472351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.64530 -0.50217 -0.17462 -0.17462 0.16980 R10 D41 D6 A1 A25 1 0.16980 -0.15411 0.15411 -0.11721 -0.11721 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17462 0.00098 -0.22799 2 R2 -0.58283 0.64530 0.00000 0.00585 3 R3 0.00302 0.00247 0.00050 0.00808 4 R4 0.00410 0.00380 0.00000 0.01394 5 R5 -0.05298 0.16980 0.00044 0.01881 6 R6 0.00001 -0.02107 0.00000 0.01989 7 R7 0.58338 -0.50217 -0.00009 0.04091 8 R8 -0.00299 0.00243 0.00000 0.04116 9 R9 -0.00407 0.00646 0.00000 0.05290 10 R10 -0.05298 0.16980 0.00000 0.06233 11 R11 -0.00407 0.00646 0.00006 0.06248 12 R12 -0.00299 0.00243 0.00000 0.06437 13 R13 0.05304 -0.17462 0.00000 0.06631 14 R14 0.00001 -0.02107 0.00020 0.06850 15 R15 0.00410 0.00380 -0.00011 0.07371 16 R16 0.00302 0.00247 0.00000 0.07866 17 A1 0.10970 -0.11721 -0.00017 0.08202 18 A2 -0.01494 0.03176 0.00000 0.08273 19 A3 -0.04500 0.04180 0.00029 0.08341 20 A4 0.00047 -0.05835 0.00000 0.08659 21 A5 0.04280 -0.00001 0.00008 0.09717 22 A6 -0.02131 0.01855 0.00009 0.10055 23 A7 0.00009 0.06049 0.00000 0.14932 24 A8 -0.00679 -0.02322 -0.00004 0.14942 25 A9 0.00676 -0.01846 0.00000 0.15965 26 A10 -0.11007 0.07686 -0.00092 0.17078 27 A11 0.01574 -0.00221 0.00000 0.19256 28 A12 0.04463 -0.04243 0.00110 0.28397 29 A13 0.00010 0.01944 -0.00002 0.34424 30 A14 -0.04314 0.00460 0.00000 0.34435 31 A15 0.02162 -0.00825 0.00000 0.34435 32 A16 -0.11007 0.07686 0.00001 0.34438 33 A17 -0.04314 0.00460 0.00000 0.34439 34 A18 0.00010 0.01944 0.00000 0.34439 35 A19 0.04463 -0.04243 0.00004 0.34450 36 A20 0.01574 -0.00221 -0.00008 0.34487 37 A21 0.02162 -0.00825 0.00000 0.34598 38 A22 0.00009 0.06049 -0.00071 0.37249 39 A23 0.00676 -0.01846 0.00000 0.38484 40 A24 -0.00679 -0.02322 0.00000 0.40689 41 A25 0.10970 -0.11721 -0.00026 0.41572 42 A26 0.04280 -0.00001 -0.00194 0.47235 43 A27 0.00047 -0.05835 0.000001000.00000 44 A28 -0.04500 0.04180 0.000001000.00000 45 A29 -0.01494 0.03176 0.000001000.00000 46 A30 -0.02131 0.01855 0.000001000.00000 47 D1 -0.05602 0.04077 0.000001000.00000 48 D2 -0.05444 0.09148 0.000001000.00000 49 D3 0.00486 -0.08773 0.000001000.00000 50 D4 0.00644 -0.03702 0.000001000.00000 51 D5 -0.16520 0.10340 0.000001000.00000 52 D6 -0.16361 0.15411 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01296 0.00123 0.000001000.00000 55 D9 0.00346 -0.00430 0.000001000.00000 56 D10 -0.00346 0.00430 0.000001000.00000 57 D11 -0.01642 0.00553 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01296 -0.00123 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01642 -0.00553 0.000001000.00000 62 D16 -0.05535 0.05757 0.000001000.00000 63 D17 0.00539 -0.01112 0.000001000.00000 64 D18 -0.16461 0.09677 0.000001000.00000 65 D19 -0.05412 0.00792 0.000001000.00000 66 D20 0.00662 -0.06077 0.000001000.00000 67 D21 -0.16338 0.04712 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01249 -0.01446 0.000001000.00000 70 D24 0.00397 -0.01784 0.000001000.00000 71 D25 -0.00397 0.01784 0.000001000.00000 72 D26 -0.01646 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01249 0.01446 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01646 -0.00339 0.000001000.00000 77 D31 0.05535 -0.05757 0.000001000.00000 78 D32 0.05412 -0.00792 0.000001000.00000 79 D33 0.16461 -0.09677 0.000001000.00000 80 D34 0.16338 -0.04712 0.000001000.00000 81 D35 -0.00539 0.01112 0.000001000.00000 82 D36 -0.00662 0.06077 0.000001000.00000 83 D37 0.05602 -0.04077 0.000001000.00000 84 D38 0.16520 -0.10340 0.000001000.00000 85 D39 -0.00486 0.08773 0.000001000.00000 86 D40 0.05444 -0.09148 0.000001000.00000 87 D41 0.16361 -0.15411 0.000001000.00000 88 D42 -0.00644 0.03702 0.000001000.00000 RFO step: Lambda0=4.182040773D-06 Lambda=-6.19935304D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443825 RMS(Int)= 0.00002798 Iteration 2 RMS(Cart)= 0.00002007 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002170 ClnCor: largest displacement from symmetrization is 5.78D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61240 -0.00087 0.00000 -0.00157 -0.00157 2.61083 R2 4.01423 0.00161 0.00000 0.01966 0.01966 4.03390 R3 2.03027 0.00000 0.00000 -0.00012 -0.00012 2.03015 R4 2.02976 -0.00004 0.00000 -0.00047 -0.00047 2.02929 R5 2.61370 -0.00040 0.00000 -0.00401 -0.00401 2.60968 R6 2.03462 -0.00029 0.00000 0.00032 0.00032 2.03494 R7 4.01198 0.00073 0.00000 0.03428 0.03427 4.04625 R8 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R9 2.02996 -0.00006 0.00000 -0.00067 -0.00067 2.02929 R10 2.61370 -0.00040 0.00000 -0.00401 -0.00401 2.60968 R11 2.02996 -0.00006 0.00000 -0.00067 -0.00067 2.02929 R12 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R13 2.61240 -0.00087 0.00000 -0.00157 -0.00157 2.61083 R14 2.03462 -0.00029 0.00000 0.00032 0.00032 2.03494 R15 2.02976 -0.00004 0.00000 -0.00047 -0.00047 2.02929 R16 2.03027 0.00000 0.00000 -0.00012 -0.00012 2.03015 A1 1.80743 -0.00002 0.00000 -0.00189 -0.00189 1.80554 A2 2.07182 0.00004 0.00000 0.00082 0.00081 2.07263 A3 2.08823 -0.00009 0.00000 0.00021 0.00020 2.08843 A4 1.59912 -0.00019 0.00000 -0.00349 -0.00349 1.59563 A5 1.76533 0.00020 0.00000 -0.00025 -0.00025 1.76508 A6 1.99972 0.00006 0.00000 0.00194 0.00193 2.00165 A7 2.11864 0.00039 0.00000 0.00025 0.00022 2.11885 A8 2.05225 -0.00026 0.00000 0.00185 0.00182 2.05407 A9 2.05051 -0.00016 0.00000 0.00262 0.00259 2.05311 A10 1.80775 0.00011 0.00000 -0.00454 -0.00454 1.80321 A11 2.07341 0.00003 0.00000 0.00512 0.00505 2.07846 A12 2.08532 -0.00007 0.00000 0.00097 0.00091 2.08623 A13 1.60915 -0.00052 0.00000 -0.00917 -0.00916 1.59999 A14 1.75971 0.00031 0.00000 -0.00610 -0.00610 1.75361 A15 1.99891 0.00009 0.00000 0.00437 0.00429 2.00321 A16 1.80775 0.00011 0.00000 -0.00454 -0.00454 1.80321 A17 1.75971 0.00031 0.00000 -0.00610 -0.00610 1.75361 A18 1.60915 -0.00052 0.00000 -0.00917 -0.00916 1.59999 A19 2.08532 -0.00007 0.00000 0.00097 0.00091 2.08623 A20 2.07341 0.00003 0.00000 0.00512 0.00505 2.07846 A21 1.99891 0.00009 0.00000 0.00437 0.00429 2.00321 A22 2.11864 0.00039 0.00000 0.00025 0.00022 2.11885 A23 2.05051 -0.00016 0.00000 0.00262 0.00259 2.05311 A24 2.05225 -0.00026 0.00000 0.00185 0.00182 2.05407 A25 1.80743 -0.00002 0.00000 -0.00189 -0.00189 1.80554 A26 1.76533 0.00020 0.00000 -0.00025 -0.00025 1.76508 A27 1.59912 -0.00019 0.00000 -0.00349 -0.00349 1.59563 A28 2.08823 -0.00009 0.00000 0.00021 0.00020 2.08843 A29 2.07182 0.00004 0.00000 0.00082 0.00081 2.07263 A30 1.99972 0.00006 0.00000 0.00194 0.00193 2.00165 D1 -1.12629 0.00035 0.00000 -0.00725 -0.00725 -1.13354 D2 1.63556 0.00020 0.00000 0.00726 0.00726 1.64282 D3 0.61055 0.00012 0.00000 -0.01225 -0.01225 0.59830 D4 -2.91078 -0.00003 0.00000 0.00226 0.00225 -2.90853 D5 -3.07186 0.00015 0.00000 -0.00570 -0.00570 -3.07756 D6 -0.31000 0.00000 0.00000 0.00881 0.00881 -0.30120 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17259 0.00002 0.00000 0.00065 0.00065 -2.17195 D9 2.09570 -0.00002 0.00000 -0.00050 -0.00050 2.09520 D10 -2.09570 0.00002 0.00000 0.00050 0.00050 -2.09520 D11 2.01489 0.00004 0.00000 0.00115 0.00115 2.01604 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17259 -0.00002 0.00000 -0.00065 -0.00065 2.17195 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00004 0.00000 -0.00115 -0.00115 -2.01604 D16 1.12646 -0.00028 0.00000 0.00591 0.00590 1.13236 D17 -0.62305 0.00026 0.00000 0.01781 0.01784 -0.60521 D18 3.06386 0.00015 0.00000 -0.00439 -0.00440 3.05945 D19 -1.63576 -0.00011 0.00000 -0.00843 -0.00844 -1.64420 D20 2.89792 0.00043 0.00000 0.00348 0.00350 2.90142 D21 0.30164 0.00032 0.00000 -0.01872 -0.01874 0.28290 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16713 0.00010 0.00000 -0.00330 -0.00330 2.16382 D24 -2.10041 0.00011 0.00000 -0.00173 -0.00174 -2.10214 D25 2.10041 -0.00011 0.00000 0.00173 0.00174 2.10214 D26 -2.01565 -0.00001 0.00000 -0.00156 -0.00157 -2.01722 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16713 -0.00010 0.00000 0.00330 0.00330 -2.16382 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00156 0.00157 2.01722 D31 -1.12646 0.00028 0.00000 -0.00591 -0.00590 -1.13236 D32 1.63576 0.00011 0.00000 0.00843 0.00844 1.64420 D33 -3.06386 -0.00015 0.00000 0.00439 0.00440 -3.05945 D34 -0.30164 -0.00032 0.00000 0.01872 0.01874 -0.28290 D35 0.62305 -0.00026 0.00000 -0.01781 -0.01784 0.60521 D36 -2.89792 -0.00043 0.00000 -0.00348 -0.00350 -2.90142 D37 1.12629 -0.00035 0.00000 0.00725 0.00725 1.13354 D38 3.07186 -0.00015 0.00000 0.00570 0.00570 3.07756 D39 -0.61055 -0.00012 0.00000 0.01225 0.01225 -0.59830 D40 -1.63556 -0.00020 0.00000 -0.00726 -0.00726 -1.64282 D41 0.31000 0.00000 0.00000 -0.00881 -0.00881 0.30120 D42 2.91078 0.00003 0.00000 -0.00226 -0.00225 2.90853 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.015944 0.001800 NO RMS Displacement 0.004443 0.001200 NO Predicted change in Energy=-2.903658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520735 0.224579 -2.738773 2 6 0 0.796786 -0.745278 -1.794334 3 6 0 0.909502 -0.432871 -0.453880 4 6 0 -1.061066 0.222990 0.067059 5 6 0 -1.759258 0.105447 -1.118620 6 6 0 -1.443817 0.878438 -2.219425 7 1 0 0.916571 1.212971 -2.595467 8 1 0 0.380609 -0.057951 -3.765274 9 1 0 0.586656 -1.769364 -2.052563 10 1 0 1.333022 0.513312 -0.171966 11 1 0 1.049208 -1.219976 0.263135 12 1 0 -1.280697 -0.444518 0.879068 13 1 0 -0.695271 1.188386 0.364233 14 1 0 -2.306453 -0.806455 -1.287742 15 1 0 -1.965549 0.722917 -3.145045 16 1 0 -1.097084 1.883173 -2.063138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381590 0.000000 3 C 2.409174 1.380986 0.000000 4 C 3.220992 2.802489 2.141184 0.000000 5 C 2.799545 2.777352 2.802489 1.380986 0.000000 6 C 2.134646 2.799545 3.220992 2.409174 1.381590 7 H 1.074310 2.119175 2.700971 3.461237 3.250808 8 H 1.073855 2.128432 3.374260 4.104161 3.407420 9 H 2.109748 1.076842 2.108608 3.343240 3.144912 10 H 2.707706 2.122186 1.074294 2.423443 3.259555 11 H 3.373051 2.126555 1.073854 2.563953 3.399039 12 H 4.096537 3.399039 2.563953 1.073854 2.126555 13 H 3.469328 3.259555 2.423443 1.074294 2.122186 14 H 3.340885 3.144912 3.343240 2.108608 1.076842 15 H 2.568074 3.407420 4.104161 3.374260 2.128432 16 H 2.413452 3.250808 3.461237 2.700971 2.119175 6 7 8 9 10 6 C 0.000000 7 H 2.413452 0.000000 8 H 2.568074 1.808576 0.000000 9 H 3.340885 3.049248 2.429973 0.000000 10 H 3.469328 2.556621 3.761023 3.050297 0.000000 11 H 4.096537 3.756119 4.245634 2.424508 1.809462 12 H 3.373051 4.432567 4.947654 3.719768 2.975506 13 H 2.707706 3.370232 4.445638 4.028960 2.203907 14 H 2.109748 4.021954 3.730781 3.143600 4.028960 15 H 1.073855 2.974694 2.549293 3.730781 4.445638 16 H 1.074310 2.188002 2.974694 4.021954 3.370232 11 12 13 14 15 11 H 0.000000 12 H 2.531632 0.000000 13 H 2.975506 1.809462 0.000000 14 H 3.719768 2.424508 3.050297 0.000000 15 H 4.947654 4.245634 3.761023 2.429973 0.000000 16 H 4.432567 3.756119 2.556621 3.049248 1.808576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179375 1.204805 1.067323 2 6 0 0.416197 0.000307 1.388676 3 6 0 -0.179375 -1.204367 1.070592 4 6 0 -0.179375 -1.204367 -1.070592 5 6 0 0.416197 0.000307 -1.388676 6 6 0 -0.179375 1.204805 -1.067323 7 1 0 -1.251072 1.274779 1.094001 8 1 0 0.335399 2.124146 1.274647 9 1 0 1.477354 -0.000096 1.571800 10 1 0 -1.250414 -1.281830 1.101953 11 1 0 0.344047 -2.121470 1.265816 12 1 0 0.344047 -2.121470 -1.265816 13 1 0 -1.250414 -1.281830 -1.101953 14 1 0 1.477354 -0.000096 -1.571800 15 1 0 0.335399 2.124146 -1.274647 16 1 0 -1.251072 1.274779 -1.094001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419124 3.7618906 2.3852385 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9383327080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973885 0.000000 0.000000 -0.227042 Ang= -26.25 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602760552 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000578136 0.000165676 -0.000754228 2 6 0.001297063 0.000424627 0.000716963 3 6 -0.000080681 -0.001491437 -0.000000439 4 6 -0.000785079 -0.001256993 0.000185776 5 6 -0.000339646 0.000969370 0.001149643 6 6 0.000156860 -0.000078952 -0.000948531 7 1 0.000102282 -0.000064816 -0.000108221 8 1 0.000043314 0.000013943 -0.000117604 9 1 -0.000510296 0.000594419 0.000197783 10 1 -0.000487515 0.000098592 -0.000167646 11 1 0.000747844 0.000081308 0.000092256 12 1 -0.000431824 0.000473935 0.000404113 13 1 0.000318830 -0.000169783 -0.000380811 14 1 0.000777833 0.000165693 -0.000142746 15 1 -0.000074862 0.000053276 -0.000086363 16 1 -0.000155987 0.000021143 -0.000039945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491437 RMS 0.000543261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115288 RMS 0.000321756 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22607 0.00583 0.01024 0.01401 0.01434 Eigenvalues --- 0.01978 0.04094 0.04464 0.05271 0.06257 Eigenvalues --- 0.06272 0.06418 0.06596 0.06765 0.07351 Eigenvalues --- 0.07867 0.08206 0.08277 0.08290 0.08666 Eigenvalues --- 0.09699 0.10057 0.14998 0.15013 0.15910 Eigenvalues --- 0.17286 0.19219 0.28482 0.34424 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34461 Eigenvalues --- 0.34489 0.34598 0.37307 0.38513 0.40691 Eigenvalues --- 0.41813 0.472781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.63212 -0.52351 -0.17352 -0.17352 0.17193 R10 D41 D6 A1 A25 1 0.17193 -0.14080 0.14080 -0.11964 -0.11964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 -0.17352 -0.00058 -0.22607 2 R2 -0.58147 0.63212 0.00000 0.00583 3 R3 0.00309 0.00238 -0.00005 0.01024 4 R4 0.00418 0.00375 0.00000 0.01401 5 R5 -0.05289 0.17193 0.00029 0.01434 6 R6 0.00007 -0.02021 0.00000 0.01978 7 R7 0.58440 -0.52351 0.00000 0.04094 8 R8 -0.00292 0.00255 0.00043 0.04464 9 R9 -0.00400 0.00649 0.00000 0.05271 10 R10 -0.05289 0.17193 0.00000 0.06257 11 R11 -0.00400 0.00649 -0.00010 0.06272 12 R12 -0.00292 0.00255 0.00000 0.06418 13 R13 0.05323 -0.17352 0.00000 0.06596 14 R14 0.00007 -0.02021 -0.00026 0.06765 15 R15 0.00418 0.00375 0.00013 0.07351 16 R16 0.00309 0.00238 0.00000 0.07867 17 A1 0.10899 -0.11964 -0.00024 0.08206 18 A2 -0.01457 0.03074 0.00000 0.08277 19 A3 -0.04466 0.04264 -0.00012 0.08290 20 A4 0.00125 -0.05236 0.00000 0.08666 21 A5 0.04277 -0.00508 -0.00009 0.09699 22 A6 -0.02106 0.01859 0.00000 0.10057 23 A7 0.00025 0.05520 0.00000 0.14998 24 A8 -0.00693 -0.02410 0.00006 0.15013 25 A9 0.00696 -0.01816 0.00000 0.15910 26 A10 -0.11089 0.07641 -0.00048 0.17286 27 A11 0.01439 -0.00466 0.00000 0.19219 28 A12 0.04339 -0.03830 0.00176 0.28482 29 A13 0.00110 0.01865 -0.00004 0.34424 30 A14 -0.04284 0.00570 0.00000 0.34435 31 A15 0.02071 -0.00794 0.00000 0.34435 32 A16 -0.11089 0.07641 0.00003 0.34438 33 A17 -0.04284 0.00570 0.00000 0.34439 34 A18 0.00110 0.01865 0.00000 0.34439 35 A19 0.04339 -0.03830 -0.00024 0.34461 36 A20 0.01439 -0.00466 0.00005 0.34489 37 A21 0.02071 -0.00794 0.00000 0.34598 38 A22 0.00025 0.05520 -0.00137 0.37307 39 A23 0.00696 -0.01816 0.00000 0.38513 40 A24 -0.00693 -0.02410 0.00000 0.40691 41 A25 0.10899 -0.11964 0.00160 0.41813 42 A26 0.04277 -0.00508 -0.00070 0.47278 43 A27 0.00125 -0.05236 0.000001000.00000 44 A28 -0.04466 0.04264 0.000001000.00000 45 A29 -0.01457 0.03074 0.000001000.00000 46 A30 -0.02106 0.01859 0.000001000.00000 47 D1 -0.05773 0.03520 0.000001000.00000 48 D2 -0.05546 0.07055 0.000001000.00000 49 D3 0.00375 -0.08796 0.000001000.00000 50 D4 0.00603 -0.05261 0.000001000.00000 51 D5 -0.16648 0.10545 0.000001000.00000 52 D6 -0.16421 0.14080 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01274 0.00324 0.000001000.00000 55 D9 0.00340 -0.00318 0.000001000.00000 56 D10 -0.00340 0.00318 0.000001000.00000 57 D11 -0.01613 0.00643 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01274 -0.00324 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01613 -0.00643 0.000001000.00000 62 D16 -0.05403 0.06451 0.000001000.00000 63 D17 0.00684 -0.00232 0.000001000.00000 64 D18 -0.16381 0.10674 0.000001000.00000 65 D19 -0.05351 0.03037 0.000001000.00000 66 D20 0.00735 -0.03645 0.000001000.00000 67 D21 -0.16330 0.07261 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01240 -0.01044 0.000001000.00000 70 D24 0.00387 -0.01380 0.000001000.00000 71 D25 -0.00387 0.01380 0.000001000.00000 72 D26 -0.01627 0.00336 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01240 0.01044 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01627 -0.00336 0.000001000.00000 77 D31 0.05403 -0.06451 0.000001000.00000 78 D32 0.05351 -0.03037 0.000001000.00000 79 D33 0.16381 -0.10674 0.000001000.00000 80 D34 0.16330 -0.07261 0.000001000.00000 81 D35 -0.00684 0.00232 0.000001000.00000 82 D36 -0.00735 0.03645 0.000001000.00000 83 D37 0.05773 -0.03520 0.000001000.00000 84 D38 0.16648 -0.10545 0.000001000.00000 85 D39 -0.00375 0.08796 0.000001000.00000 86 D40 0.05546 -0.07055 0.000001000.00000 87 D41 0.16421 -0.14080 0.000001000.00000 88 D42 -0.00603 0.05261 0.000001000.00000 RFO step: Lambda0=1.492684183D-06 Lambda=-3.70600108D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265056 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 6.98D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 0.00081 0.00000 0.00107 0.00107 2.61190 R2 4.03390 -0.00012 0.00000 0.00231 0.00231 4.03620 R3 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R4 2.02929 0.00010 0.00000 0.00018 0.00018 2.02947 R5 2.60968 -0.00020 0.00000 0.00022 0.00022 2.60990 R6 2.03494 -0.00051 0.00000 -0.00073 -0.00073 2.03420 R7 4.04625 0.00070 0.00000 0.00221 0.00221 4.04846 R8 2.03012 -0.00015 0.00000 -0.00037 -0.00037 2.02975 R9 2.02929 0.00010 0.00000 0.00017 0.00017 2.02946 R10 2.60968 -0.00020 0.00000 0.00022 0.00022 2.60990 R11 2.02929 0.00010 0.00000 0.00017 0.00017 2.02946 R12 2.03012 -0.00015 0.00000 -0.00037 -0.00037 2.02975 R13 2.61083 0.00081 0.00000 0.00107 0.00107 2.61190 R14 2.03494 -0.00051 0.00000 -0.00073 -0.00073 2.03420 R15 2.02929 0.00010 0.00000 0.00018 0.00018 2.02947 R16 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 A1 1.80554 -0.00012 0.00000 -0.00204 -0.00204 1.80350 A2 2.07263 0.00000 0.00000 0.00050 0.00050 2.07314 A3 2.08843 0.00002 0.00000 0.00084 0.00084 2.08927 A4 1.59563 0.00003 0.00000 0.00085 0.00085 1.59649 A5 1.76508 0.00015 0.00000 -0.00204 -0.00204 1.76304 A6 2.00165 -0.00005 0.00000 0.00037 0.00037 2.00202 A7 2.11885 0.00112 0.00000 0.00286 0.00286 2.12171 A8 2.05407 -0.00056 0.00000 -0.00181 -0.00181 2.05226 A9 2.05311 -0.00060 0.00000 -0.00149 -0.00149 2.05162 A10 1.80321 -0.00019 0.00000 -0.00194 -0.00194 1.80127 A11 2.07846 -0.00014 0.00000 -0.00127 -0.00128 2.07718 A12 2.08623 0.00014 0.00000 0.00210 0.00210 2.08833 A13 1.59999 -0.00027 0.00000 -0.00188 -0.00188 1.59811 A14 1.75361 0.00051 0.00000 0.00215 0.00214 1.75576 A15 2.00321 -0.00003 0.00000 -0.00008 -0.00008 2.00313 A16 1.80321 -0.00019 0.00000 -0.00194 -0.00194 1.80127 A17 1.75361 0.00051 0.00000 0.00215 0.00214 1.75576 A18 1.59999 -0.00027 0.00000 -0.00188 -0.00188 1.59811 A19 2.08623 0.00014 0.00000 0.00210 0.00210 2.08833 A20 2.07846 -0.00014 0.00000 -0.00127 -0.00128 2.07718 A21 2.00321 -0.00003 0.00000 -0.00008 -0.00008 2.00313 A22 2.11885 0.00112 0.00000 0.00286 0.00286 2.12171 A23 2.05311 -0.00060 0.00000 -0.00149 -0.00149 2.05162 A24 2.05407 -0.00056 0.00000 -0.00181 -0.00181 2.05226 A25 1.80554 -0.00012 0.00000 -0.00204 -0.00204 1.80350 A26 1.76508 0.00015 0.00000 -0.00204 -0.00204 1.76304 A27 1.59563 0.00003 0.00000 0.00085 0.00085 1.59649 A28 2.08843 0.00002 0.00000 0.00084 0.00084 2.08927 A29 2.07263 0.00000 0.00000 0.00050 0.00050 2.07314 A30 2.00165 -0.00005 0.00000 0.00037 0.00037 2.00202 D1 -1.13354 0.00027 0.00000 -0.00255 -0.00255 -1.13609 D2 1.64282 0.00002 0.00000 -0.00425 -0.00425 1.63857 D3 0.59830 0.00024 0.00000 -0.00258 -0.00258 0.59571 D4 -2.90853 -0.00001 0.00000 -0.00428 -0.00428 -2.91281 D5 -3.07756 0.00015 0.00000 0.00103 0.00103 -3.07653 D6 -0.30120 -0.00010 0.00000 -0.00067 -0.00067 -0.30187 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17195 -0.00004 0.00000 0.00076 0.00075 -2.17119 D9 2.09520 -0.00001 0.00000 0.00043 0.00043 2.09563 D10 -2.09520 0.00001 0.00000 -0.00043 -0.00043 -2.09563 D11 2.01604 -0.00003 0.00000 0.00032 0.00032 2.01636 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17195 0.00004 0.00000 -0.00076 -0.00075 2.17119 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01604 0.00003 0.00000 -0.00032 -0.00032 -2.01636 D16 1.13236 -0.00030 0.00000 0.00260 0.00260 1.13496 D17 -0.60521 0.00018 0.00000 0.00644 0.00644 -0.59877 D18 3.05945 0.00026 0.00000 0.00489 0.00489 3.06434 D19 -1.64420 -0.00006 0.00000 0.00437 0.00437 -1.63983 D20 2.90142 0.00042 0.00000 0.00820 0.00820 2.90962 D21 0.28290 0.00051 0.00000 0.00665 0.00665 0.28955 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16382 0.00029 0.00000 0.00244 0.00244 2.16626 D24 -2.10214 0.00026 0.00000 0.00221 0.00221 -2.09993 D25 2.10214 -0.00026 0.00000 -0.00221 -0.00221 2.09993 D26 -2.01722 0.00003 0.00000 0.00023 0.00023 -2.01699 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16382 -0.00029 0.00000 -0.00244 -0.00244 -2.16626 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01722 -0.00003 0.00000 -0.00023 -0.00023 2.01699 D31 -1.13236 0.00030 0.00000 -0.00260 -0.00260 -1.13496 D32 1.64420 0.00006 0.00000 -0.00437 -0.00437 1.63983 D33 -3.05945 -0.00026 0.00000 -0.00489 -0.00489 -3.06434 D34 -0.28290 -0.00051 0.00000 -0.00665 -0.00665 -0.28955 D35 0.60521 -0.00018 0.00000 -0.00644 -0.00644 0.59877 D36 -2.90142 -0.00042 0.00000 -0.00820 -0.00820 -2.90962 D37 1.13354 -0.00027 0.00000 0.00255 0.00255 1.13609 D38 3.07756 -0.00015 0.00000 -0.00103 -0.00103 3.07653 D39 -0.59830 -0.00024 0.00000 0.00258 0.00258 -0.59571 D40 -1.64282 -0.00002 0.00000 0.00425 0.00425 -1.63857 D41 0.30120 0.00010 0.00000 0.00067 0.00067 0.30187 D42 2.90853 0.00001 0.00000 0.00428 0.00428 2.91281 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.012955 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-1.779001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521372 0.225260 -2.739725 2 6 0 0.795097 -0.744413 -1.793590 3 6 0 0.910023 -0.434140 -0.452709 4 6 0 -1.061620 0.222079 0.068514 5 6 0 -1.757264 0.105086 -1.118849 6 6 0 -1.444302 0.879492 -2.220080 7 1 0 0.917911 1.213449 -2.597279 8 1 0 0.378894 -0.057636 -3.765901 9 1 0 0.579800 -1.767150 -2.051286 10 1 0 1.331477 0.512922 -0.171392 11 1 0 1.052369 -1.220824 0.264385 12 1 0 -1.282809 -0.443611 0.881711 13 1 0 -0.694162 1.187112 0.364105 14 1 0 -2.299876 -0.808712 -1.290016 15 1 0 -1.964462 0.722299 -3.146412 16 1 0 -1.098555 1.884586 -2.064207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382158 0.000000 3 C 2.411700 1.381100 0.000000 4 C 3.223674 2.801595 2.142352 0.000000 5 C 2.798905 2.773350 2.801595 1.381100 0.000000 6 C 2.135867 2.798905 3.223674 2.411700 1.382158 7 H 1.074268 2.119958 2.704403 3.465228 3.251275 8 H 1.073950 2.129530 3.376550 4.105612 3.405369 9 H 2.108805 1.076453 2.107465 3.338389 3.136332 10 H 2.708385 2.121348 1.074099 2.422613 3.256429 11 H 3.376061 2.128008 1.073945 2.566959 3.400796 12 H 4.100885 3.400796 2.566959 1.073945 2.128008 13 H 3.469358 3.256429 2.422613 1.074099 2.121348 14 H 3.336195 3.136332 3.338389 2.107465 1.076453 15 H 2.567453 3.405369 4.105612 3.376550 2.129530 16 H 2.415337 3.251275 3.465228 2.704403 2.119958 6 7 8 9 10 6 C 0.000000 7 H 2.415337 0.000000 8 H 2.567453 1.808832 0.000000 9 H 3.336195 3.049000 2.429548 0.000000 10 H 3.469358 2.558653 3.762106 3.049221 0.000000 11 H 4.100885 3.759373 4.248503 2.425721 1.809331 12 H 3.376061 4.437611 4.950811 3.718002 2.976318 13 H 2.708385 3.371835 4.444974 4.023028 2.201023 14 H 2.108805 4.018983 3.724235 3.129005 4.023028 15 H 1.073950 2.975037 2.546248 3.724235 4.444974 16 H 1.074268 2.191056 2.975037 4.018983 3.371835 11 12 13 14 15 11 H 0.000000 12 H 2.537362 0.000000 13 H 2.976318 1.809331 0.000000 14 H 3.718002 2.425721 3.049221 0.000000 15 H 4.950811 4.248503 3.762106 2.429548 0.000000 16 H 4.437611 3.759373 2.558653 3.049000 1.808832 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179280 1.206059 1.067933 2 6 0 0.415917 0.000030 1.386675 3 6 0 -0.179280 -1.205639 1.071176 4 6 0 -0.179280 -1.205639 -1.071176 5 6 0 0.415917 0.000030 -1.386675 6 6 0 -0.179280 1.206059 -1.067933 7 1 0 -1.250827 1.277300 1.095528 8 1 0 0.337133 2.125071 1.273124 9 1 0 1.477581 -0.000296 1.564502 10 1 0 -1.250306 -1.281348 1.100512 11 1 0 0.342271 -2.123427 1.268681 12 1 0 0.342271 -2.123427 -1.268681 13 1 0 -1.250306 -1.281348 -1.100512 14 1 0 1.477581 -0.000296 -1.564502 15 1 0 0.337133 2.125071 -1.273124 16 1 0 -1.250827 1.277300 -1.095528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348391 3.7652174 2.3844466 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9062172426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000173 Ang= 0.02 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602783670 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000812963 -0.000006154 0.000060925 2 6 0.001497848 0.000461420 0.000501836 3 6 -0.000073214 -0.001057687 -0.000612568 4 6 -0.000819834 -0.000809190 -0.000415192 5 6 -0.000554578 0.001144526 0.001044415 6 6 0.000587983 -0.000472429 -0.000309429 7 1 0.000172955 -0.000051022 -0.000117836 8 1 0.000163259 -0.000072735 0.000026569 9 1 -0.000322474 0.000226872 0.000062356 10 1 -0.000240596 0.000160196 -0.000053417 11 1 0.000491976 0.000047289 -0.000099653 12 1 -0.000359380 0.000330645 0.000125411 13 1 0.000233363 0.000002449 -0.000178712 14 1 0.000379620 -0.000006805 -0.000123249 15 1 -0.000142407 0.000028999 0.000107375 16 1 -0.000201561 0.000073627 -0.000018829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497848 RMS 0.000476588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930974 RMS 0.000222682 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22527 0.00584 0.01318 0.01404 0.01564 Eigenvalues --- 0.01980 0.04074 0.04082 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06589 0.06769 0.07321 Eigenvalues --- 0.07866 0.08110 0.08271 0.08291 0.08664 Eigenvalues --- 0.09687 0.10055 0.14996 0.15011 0.15879 Eigenvalues --- 0.18050 0.19222 0.27396 0.34422 0.34435 Eigenvalues --- 0.34435 0.34439 0.34439 0.34439 0.34479 Eigenvalues --- 0.34499 0.34598 0.37136 0.38504 0.40695 Eigenvalues --- 0.41657 0.469991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.60378 -0.56080 0.17583 0.17583 -0.17419 R13 D41 D6 A1 A25 1 -0.17419 -0.13994 0.13994 -0.10899 -0.10899 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.17419 -0.00083 -0.22527 2 R2 -0.58179 0.60378 0.00000 0.00584 3 R3 0.00308 0.00243 0.00031 0.01318 4 R4 0.00416 0.00379 0.00000 0.01404 5 R5 -0.05293 0.17583 0.00025 0.01564 6 R6 0.00006 -0.01852 0.00000 0.01980 7 R7 0.58415 -0.56080 0.00025 0.04074 8 R8 -0.00293 0.00342 0.00000 0.04082 9 R9 -0.00402 0.00676 0.00000 0.05268 10 R10 -0.05293 0.17583 0.00000 0.06264 11 R11 -0.00402 0.00676 -0.00002 0.06277 12 R12 -0.00293 0.00342 0.00000 0.06413 13 R13 0.05319 -0.17419 0.00000 0.06589 14 R14 0.00006 -0.01852 -0.00006 0.06769 15 R15 0.00416 0.00379 -0.00009 0.07321 16 R16 0.00308 0.00243 0.00000 0.07866 17 A1 0.10915 -0.10899 -0.00015 0.08110 18 A2 -0.01444 0.02726 0.00000 0.08271 19 A3 -0.04432 0.03906 -0.00001 0.08291 20 A4 0.00096 -0.05466 0.00000 0.08664 21 A5 0.04280 0.00607 -0.00005 0.09687 22 A6 -0.02095 0.01472 0.00000 0.10055 23 A7 0.00018 0.04629 0.00000 0.14996 24 A8 -0.00690 -0.01859 0.00002 0.15011 25 A9 0.00695 -0.01499 0.00000 0.15879 26 A10 -0.11067 0.08854 -0.00055 0.18050 27 A11 0.01414 -0.00179 0.00000 0.19222 28 A12 0.04344 -0.04748 0.00100 0.27396 29 A13 0.00086 0.03045 0.00000 0.34422 30 A14 -0.04276 -0.00060 0.00000 0.34435 31 A15 0.02063 -0.01001 0.00000 0.34435 32 A16 -0.11067 0.08854 -0.00001 0.34439 33 A17 -0.04276 -0.00060 0.00000 0.34439 34 A18 0.00086 0.03045 0.00000 0.34439 35 A19 0.04344 -0.04748 0.00004 0.34479 36 A20 0.01414 -0.00179 -0.00006 0.34499 37 A21 0.02063 -0.01001 0.00000 0.34598 38 A22 0.00018 0.04629 -0.00045 0.37136 39 A23 0.00695 -0.01499 0.00000 0.38504 40 A24 -0.00690 -0.01859 0.00000 0.40695 41 A25 0.10915 -0.10899 0.00061 0.41657 42 A26 0.04280 0.00607 -0.00123 0.46999 43 A27 0.00096 -0.05466 0.000001000.00000 44 A28 -0.04432 0.03906 0.000001000.00000 45 A29 -0.01444 0.02726 0.000001000.00000 46 A30 -0.02095 0.01472 0.000001000.00000 47 D1 -0.05723 0.05411 0.000001000.00000 48 D2 -0.05514 0.08937 0.000001000.00000 49 D3 0.00410 -0.06667 0.000001000.00000 50 D4 0.00620 -0.03141 0.000001000.00000 51 D5 -0.16629 0.10468 0.000001000.00000 52 D6 -0.16419 0.13994 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01261 -0.00221 0.000001000.00000 55 D9 0.00346 -0.00559 0.000001000.00000 56 D10 -0.00346 0.00559 0.000001000.00000 57 D11 -0.01608 0.00338 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01261 0.00221 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01608 -0.00338 0.000001000.00000 62 D16 -0.05425 0.04612 0.000001000.00000 63 D17 0.00655 -0.04270 0.000001000.00000 64 D18 -0.16415 0.08497 0.000001000.00000 65 D19 -0.05357 0.01161 0.000001000.00000 66 D20 0.00723 -0.07722 0.000001000.00000 67 D21 -0.16347 0.05045 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01249 -0.01824 0.000001000.00000 70 D24 0.00372 -0.02185 0.000001000.00000 71 D25 -0.00372 0.02185 0.000001000.00000 72 D26 -0.01621 0.00361 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01249 0.01824 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01621 -0.00361 0.000001000.00000 77 D31 0.05425 -0.04612 0.000001000.00000 78 D32 0.05357 -0.01161 0.000001000.00000 79 D33 0.16415 -0.08497 0.000001000.00000 80 D34 0.16347 -0.05045 0.000001000.00000 81 D35 -0.00655 0.04270 0.000001000.00000 82 D36 -0.00723 0.07722 0.000001000.00000 83 D37 0.05723 -0.05411 0.000001000.00000 84 D38 0.16629 -0.10468 0.000001000.00000 85 D39 -0.00410 0.06667 0.000001000.00000 86 D40 0.05514 -0.08937 0.000001000.00000 87 D41 0.16419 -0.13994 0.000001000.00000 88 D42 -0.00620 0.03141 0.000001000.00000 RFO step: Lambda0=3.074500531D-06 Lambda=-2.34823389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236906 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00142 -0.00142 2.61048 R2 4.03620 0.00002 0.00000 0.00982 0.00982 4.04602 R3 2.03007 0.00000 0.00000 0.00006 0.00006 2.03014 R4 2.02947 -0.00003 0.00000 -0.00023 -0.00023 2.02925 R5 2.60990 -0.00071 0.00000 -0.00080 -0.00080 2.60910 R6 2.03420 -0.00017 0.00000 0.00014 0.00014 2.03435 R7 4.04846 0.00093 0.00000 0.00436 0.00436 4.05282 R8 2.02975 0.00003 0.00000 0.00028 0.00028 2.03003 R9 2.02946 -0.00004 0.00000 -0.00026 -0.00026 2.02920 R10 2.60990 -0.00071 0.00000 -0.00080 -0.00080 2.60910 R11 2.02946 -0.00004 0.00000 -0.00026 -0.00026 2.02920 R12 2.02975 0.00003 0.00000 0.00028 0.00028 2.03003 R13 2.61190 0.00003 0.00000 -0.00142 -0.00142 2.61048 R14 2.03420 -0.00017 0.00000 0.00014 0.00014 2.03435 R15 2.02947 -0.00003 0.00000 -0.00023 -0.00023 2.02925 R16 2.03007 0.00000 0.00000 0.00006 0.00006 2.03014 A1 1.80350 0.00014 0.00000 -0.00116 -0.00116 1.80234 A2 2.07314 0.00000 0.00000 0.00122 0.00122 2.07436 A3 2.08927 -0.00013 0.00000 -0.00032 -0.00033 2.08894 A4 1.59649 -0.00005 0.00000 -0.00042 -0.00042 1.59607 A5 1.76304 0.00017 0.00000 -0.00195 -0.00196 1.76108 A6 2.00202 0.00000 0.00000 0.00099 0.00099 2.00300 A7 2.12171 0.00032 0.00000 0.00033 0.00033 2.12204 A8 2.05226 -0.00021 0.00000 -0.00114 -0.00114 2.05112 A9 2.05162 -0.00019 0.00000 -0.00025 -0.00026 2.05136 A10 1.80127 0.00003 0.00000 -0.00014 -0.00014 1.80113 A11 2.07718 -0.00006 0.00000 -0.00095 -0.00095 2.07623 A12 2.08833 -0.00003 0.00000 0.00085 0.00085 2.08918 A13 1.59811 -0.00030 0.00000 -0.00382 -0.00382 1.59429 A14 1.75576 0.00040 0.00000 0.00337 0.00337 1.75913 A15 2.00313 0.00002 0.00000 0.00027 0.00028 2.00341 A16 1.80127 0.00003 0.00000 -0.00014 -0.00014 1.80113 A17 1.75576 0.00040 0.00000 0.00337 0.00337 1.75913 A18 1.59811 -0.00030 0.00000 -0.00382 -0.00382 1.59429 A19 2.08833 -0.00003 0.00000 0.00085 0.00085 2.08918 A20 2.07718 -0.00006 0.00000 -0.00095 -0.00095 2.07623 A21 2.00313 0.00002 0.00000 0.00027 0.00028 2.00341 A22 2.12171 0.00032 0.00000 0.00033 0.00033 2.12204 A23 2.05162 -0.00019 0.00000 -0.00025 -0.00026 2.05136 A24 2.05226 -0.00021 0.00000 -0.00114 -0.00114 2.05112 A25 1.80350 0.00014 0.00000 -0.00116 -0.00116 1.80234 A26 1.76304 0.00017 0.00000 -0.00195 -0.00196 1.76108 A27 1.59649 -0.00005 0.00000 -0.00042 -0.00042 1.59607 A28 2.08927 -0.00013 0.00000 -0.00032 -0.00033 2.08894 A29 2.07314 0.00000 0.00000 0.00122 0.00122 2.07436 A30 2.00202 0.00000 0.00000 0.00099 0.00099 2.00300 D1 -1.13609 0.00033 0.00000 -0.00092 -0.00092 -1.13702 D2 1.63857 0.00006 0.00000 -0.00424 -0.00424 1.63433 D3 0.59571 0.00035 0.00000 -0.00171 -0.00171 0.59400 D4 -2.91281 0.00008 0.00000 -0.00502 -0.00502 -2.91783 D5 -3.07653 0.00007 0.00000 0.00248 0.00248 -3.07405 D6 -0.30187 -0.00020 0.00000 -0.00083 -0.00083 -0.30270 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17119 0.00001 0.00000 0.00164 0.00164 -2.16955 D9 2.09563 0.00001 0.00000 0.00096 0.00096 2.09659 D10 -2.09563 -0.00001 0.00000 -0.00096 -0.00096 -2.09659 D11 2.01636 0.00000 0.00000 0.00068 0.00068 2.01704 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17119 -0.00001 0.00000 -0.00164 -0.00164 2.16955 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01636 0.00000 0.00000 -0.00068 -0.00068 -2.01704 D16 1.13496 -0.00038 0.00000 0.00144 0.00144 1.13640 D17 -0.59877 -0.00003 0.00000 0.00638 0.00637 -0.59240 D18 3.06434 0.00012 0.00000 0.00592 0.00592 3.07026 D19 -1.63983 -0.00011 0.00000 0.00493 0.00493 -1.63490 D20 2.90962 0.00025 0.00000 0.00987 0.00987 2.91949 D21 0.28955 0.00040 0.00000 0.00941 0.00941 0.29896 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16626 0.00014 0.00000 0.00226 0.00227 2.16853 D24 -2.09993 0.00014 0.00000 0.00211 0.00210 -2.09783 D25 2.09993 -0.00014 0.00000 -0.00211 -0.00210 2.09783 D26 -2.01699 0.00000 0.00000 0.00016 0.00016 -2.01683 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16626 -0.00014 0.00000 -0.00226 -0.00227 -2.16853 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01699 0.00000 0.00000 -0.00016 -0.00016 2.01683 D31 -1.13496 0.00038 0.00000 -0.00144 -0.00144 -1.13640 D32 1.63983 0.00011 0.00000 -0.00493 -0.00493 1.63490 D33 -3.06434 -0.00012 0.00000 -0.00592 -0.00592 -3.07026 D34 -0.28955 -0.00040 0.00000 -0.00941 -0.00941 -0.29896 D35 0.59877 0.00003 0.00000 -0.00638 -0.00637 0.59240 D36 -2.90962 -0.00025 0.00000 -0.00987 -0.00987 -2.91949 D37 1.13609 -0.00033 0.00000 0.00092 0.00092 1.13702 D38 3.07653 -0.00007 0.00000 -0.00248 -0.00248 3.07405 D39 -0.59571 -0.00035 0.00000 0.00171 0.00171 -0.59400 D40 -1.63857 -0.00006 0.00000 0.00424 0.00424 -1.63433 D41 0.30187 0.00020 0.00000 0.00083 0.00083 0.30270 D42 2.91281 -0.00008 0.00000 0.00502 0.00502 2.91783 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.009026 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-1.021320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524134 0.224851 -2.739446 2 6 0 0.795874 -0.744753 -1.793767 3 6 0 0.910791 -0.435253 -0.453142 4 6 0 -1.062974 0.221672 0.068642 5 6 0 -1.758075 0.105274 -1.118606 6 6 0 -1.446324 0.880675 -2.218537 7 1 0 0.920234 1.213268 -2.597105 8 1 0 0.379428 -0.058342 -3.765104 9 1 0 0.575795 -1.766533 -2.051542 10 1 0 1.328336 0.513869 -0.172372 11 1 0 1.057145 -1.221235 0.263712 12 1 0 -1.286657 -0.441151 0.883318 13 1 0 -0.691887 1.186257 0.361694 14 1 0 -2.296863 -0.810431 -1.292127 15 1 0 -1.964873 0.721908 -3.145365 16 1 0 -1.100192 1.885723 -2.062986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.410898 1.380678 0.000000 4 C 3.225566 2.803188 2.144658 0.000000 5 C 2.801767 2.775076 2.803188 1.380678 0.000000 6 C 2.141063 2.801767 3.225566 2.410898 1.381406 7 H 1.074302 2.120063 2.704495 3.467360 3.253760 8 H 1.073830 2.128557 3.375426 4.105671 3.405824 9 H 2.107484 1.076530 2.106991 3.336720 3.133844 10 H 2.705577 2.120512 1.074248 2.421122 3.253958 11 H 3.375533 2.128031 1.073809 2.571952 3.405274 12 H 4.104502 3.405274 2.571952 1.073809 2.128031 13 H 3.466998 3.253958 2.421122 1.074248 2.120512 14 H 3.335350 3.133844 3.336720 2.106991 1.076530 15 H 2.570406 3.405824 4.105671 3.375426 2.128557 16 H 2.419613 3.253760 3.467360 2.704495 2.120063 6 7 8 9 10 6 C 0.000000 7 H 2.419613 0.000000 8 H 2.570406 1.809332 0.000000 9 H 3.335350 3.048851 2.427503 0.000000 10 H 3.466998 2.556372 3.759731 3.049235 0.000000 11 H 4.104502 3.758966 4.247702 2.426818 1.809503 12 H 3.375533 4.440813 4.952798 3.720049 2.977370 13 H 2.705577 3.369593 4.441531 4.018668 2.195139 14 H 2.107484 4.018462 3.720723 3.121379 4.018668 15 H 1.073830 2.977560 2.547275 3.720723 4.441531 16 H 1.074302 2.195358 2.977560 4.018462 3.369593 11 12 13 14 15 11 H 0.000000 12 H 2.546733 0.000000 13 H 2.977370 1.809503 0.000000 14 H 3.720049 2.426818 3.049235 0.000000 15 H 4.952798 4.247702 3.759731 2.427503 0.000000 16 H 4.440813 3.758966 2.556372 3.048851 1.809332 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179250 1.205545 1.070532 2 6 0 0.415937 -0.000085 1.387538 3 6 0 -0.179250 -1.205353 1.072329 4 6 0 -0.179250 -1.205353 -1.072329 5 6 0 0.415937 -0.000085 -1.387538 6 6 0 -0.179250 1.205545 -1.070532 7 1 0 -1.250783 1.277683 1.097679 8 1 0 0.338694 2.124018 1.273637 9 1 0 1.478450 0.000029 1.560690 10 1 0 -1.250694 -1.278689 1.097569 11 1 0 0.339708 -2.123684 1.273367 12 1 0 0.339708 -2.123684 -1.273367 13 1 0 -1.250694 -1.278689 -1.097569 14 1 0 1.478450 0.000029 -1.560690 15 1 0 0.338694 2.124018 -1.273637 16 1 0 -1.250783 1.277683 -1.097679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372626 3.7580895 2.3823751 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8678901184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000179 Ang= 0.02 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602792409 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000951111 0.000215004 -0.000174278 2 6 0.000805295 0.000160369 0.000265163 3 6 -0.000183171 -0.000472702 0.000011836 4 6 -0.000134095 -0.000489036 -0.000001137 5 6 -0.000349688 0.000544780 0.000570494 6 6 0.000703214 -0.000335603 -0.000611615 7 1 0.000112248 -0.000094057 -0.000120129 8 1 0.000176242 0.000013509 -0.000069851 9 1 0.000061980 0.000171848 0.000057516 10 1 0.000038365 -0.000090924 -0.000064204 11 1 0.000232473 -0.000000339 0.000016670 12 1 -0.000154055 0.000128308 0.000118852 13 1 -0.000106638 -0.000042663 -0.000025871 14 1 0.000079632 0.000165973 0.000052849 15 1 -0.000145970 0.000120750 0.000015328 16 1 -0.000184722 0.000004783 -0.000041623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951111 RMS 0.000299982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490828 RMS 0.000154835 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21938 0.00584 0.01406 0.01526 0.01982 Eigenvalues --- 0.02671 0.03777 0.04075 0.05261 0.06221 Eigenvalues --- 0.06274 0.06411 0.06581 0.06653 0.07288 Eigenvalues --- 0.07861 0.07862 0.08272 0.08273 0.08669 Eigenvalues --- 0.09699 0.10039 0.14968 0.14980 0.15246 Eigenvalues --- 0.15867 0.19219 0.23985 0.34421 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34487 Eigenvalues --- 0.34494 0.34598 0.36406 0.38512 0.40699 Eigenvalues --- 0.40832 0.450751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.62199 -0.55209 -0.18022 -0.18022 0.17284 R13 D41 D6 A25 A1 1 0.17284 0.11883 -0.11883 0.10666 0.10666 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.17284 0.00058 -0.21938 2 R2 -0.58242 -0.55209 0.00000 0.00584 3 R3 0.00304 -0.00251 0.00000 0.01406 4 R4 0.00412 -0.00417 -0.00014 0.01526 5 R5 -0.05302 -0.18022 0.00000 0.01982 6 R6 0.00002 0.01835 -0.00002 0.02671 7 R7 0.58344 0.62199 -0.00014 0.03777 8 R8 -0.00298 -0.00344 0.00000 0.04075 9 R9 -0.00406 -0.00731 0.00000 0.05261 10 R10 -0.05302 -0.18022 0.00002 0.06221 11 R11 -0.00406 -0.00731 0.00000 0.06274 12 R12 -0.00298 -0.00344 0.00000 0.06411 13 R13 0.05313 0.17284 0.00000 0.06581 14 R14 0.00002 0.01835 -0.00020 0.06653 15 R15 0.00412 -0.00417 -0.00003 0.07288 16 R16 0.00304 -0.00251 -0.00016 0.07861 17 A1 0.10962 0.10666 0.00000 0.07862 18 A2 -0.01425 -0.01990 0.00008 0.08272 19 A3 -0.04402 -0.04042 0.00000 0.08273 20 A4 0.00044 0.04428 0.00000 0.08669 21 A5 0.04278 -0.01121 0.00003 0.09699 22 A6 -0.02080 -0.01095 0.00002 0.10039 23 A7 0.00007 -0.03270 0.00019 0.14968 24 A8 -0.00689 0.01285 0.00000 0.14980 25 A9 0.00692 0.01125 0.00047 0.15246 26 A10 -0.11027 -0.09260 0.00000 0.15867 27 A11 0.01390 -0.00097 0.00000 0.19219 28 A12 0.04370 0.05237 0.00090 0.23985 29 A13 0.00033 -0.05030 -0.00002 0.34421 30 A14 -0.04267 0.01738 0.00000 0.34435 31 A15 0.02057 0.01080 0.00000 0.34435 32 A16 -0.11027 -0.09260 -0.00002 0.34438 33 A17 -0.04267 0.01738 0.00000 0.34439 34 A18 0.00033 -0.05030 0.00000 0.34439 35 A19 0.04370 0.05237 -0.00013 0.34487 36 A20 0.01390 -0.00097 0.00006 0.34494 37 A21 0.02057 0.01080 0.00000 0.34598 38 A22 0.00007 -0.03270 -0.00054 0.36406 39 A23 0.00692 0.01125 0.00000 0.38512 40 A24 -0.00689 0.01285 0.00000 0.40699 41 A25 0.10962 0.10666 -0.00039 0.40832 42 A26 0.04278 -0.01121 0.00036 0.45075 43 A27 0.00044 0.04428 0.000001000.00000 44 A28 -0.04402 -0.04042 0.000001000.00000 45 A29 -0.01425 -0.01990 0.000001000.00000 46 A30 -0.02080 -0.01095 0.000001000.00000 47 D1 -0.05641 -0.05373 0.000001000.00000 48 D2 -0.05471 -0.07705 0.000001000.00000 49 D3 0.00480 0.05593 0.000001000.00000 50 D4 0.00650 0.03261 0.000001000.00000 51 D5 -0.16572 -0.09550 0.000001000.00000 52 D6 -0.16402 -0.11883 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01259 0.00713 0.000001000.00000 55 D9 0.00350 0.00972 0.000001000.00000 56 D10 -0.00350 -0.00972 0.000001000.00000 57 D11 -0.01609 -0.00259 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01259 -0.00713 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01609 0.00259 0.000001000.00000 62 D16 -0.05512 -0.04737 0.000001000.00000 63 D17 0.00587 0.06808 0.000001000.00000 64 D18 -0.16482 -0.06604 0.000001000.00000 65 D19 -0.05403 -0.02437 0.000001000.00000 66 D20 0.00696 0.09108 0.000001000.00000 67 D21 -0.16373 -0.04304 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01266 0.02859 0.000001000.00000 70 D24 0.00349 0.03050 0.000001000.00000 71 D25 -0.00349 -0.03050 0.000001000.00000 72 D26 -0.01615 -0.00191 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01266 -0.02859 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01615 0.00191 0.000001000.00000 77 D31 0.05512 0.04737 0.000001000.00000 78 D32 0.05403 0.02437 0.000001000.00000 79 D33 0.16482 0.06604 0.000001000.00000 80 D34 0.16373 0.04304 0.000001000.00000 81 D35 -0.00587 -0.06808 0.000001000.00000 82 D36 -0.00696 -0.09108 0.000001000.00000 83 D37 0.05641 0.05373 0.000001000.00000 84 D38 0.16572 0.09550 0.000001000.00000 85 D39 -0.00480 -0.05593 0.000001000.00000 86 D40 0.05471 0.07705 0.000001000.00000 87 D41 0.16402 0.11883 0.000001000.00000 88 D42 -0.00650 -0.03261 0.000001000.00000 RFO step: Lambda0=1.526323505D-06 Lambda=-9.38935519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165464 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00043 0.00000 0.00030 0.00030 2.61078 R2 4.04602 -0.00017 0.00000 0.00061 0.00061 4.04663 R3 2.03014 -0.00006 0.00000 -0.00014 -0.00014 2.02999 R4 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R5 2.60910 -0.00004 0.00000 0.00065 0.00065 2.60976 R6 2.03435 -0.00019 0.00000 -0.00017 -0.00017 2.03418 R7 4.05282 0.00049 0.00000 -0.00095 -0.00095 4.05187 R8 2.03003 -0.00008 0.00000 -0.00015 -0.00015 2.02988 R9 2.02920 0.00004 0.00000 0.00012 0.00012 2.02932 R10 2.60910 -0.00004 0.00000 0.00065 0.00065 2.60976 R11 2.02920 0.00004 0.00000 0.00012 0.00012 2.02932 R12 2.03003 -0.00008 0.00000 -0.00015 -0.00015 2.02988 R13 2.61048 0.00043 0.00000 0.00030 0.00030 2.61078 R14 2.03435 -0.00019 0.00000 -0.00017 -0.00017 2.03418 R15 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R16 2.03014 -0.00006 0.00000 -0.00014 -0.00014 2.02999 A1 1.80234 0.00005 0.00000 0.00040 0.00040 1.80274 A2 2.07436 -0.00001 0.00000 0.00023 0.00023 2.07459 A3 2.08894 -0.00004 0.00000 -0.00009 -0.00009 2.08885 A4 1.59607 -0.00003 0.00000 -0.00081 -0.00081 1.59526 A5 1.76108 0.00017 0.00000 0.00088 0.00088 1.76196 A6 2.00300 -0.00005 0.00000 -0.00041 -0.00040 2.00260 A7 2.12204 0.00042 0.00000 0.00146 0.00146 2.12350 A8 2.05112 -0.00020 0.00000 -0.00038 -0.00038 2.05074 A9 2.05136 -0.00024 0.00000 -0.00051 -0.00051 2.05085 A10 1.80113 -0.00003 0.00000 0.00068 0.00067 1.80180 A11 2.07623 -0.00006 0.00000 -0.00059 -0.00059 2.07565 A12 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A13 1.59429 -0.00007 0.00000 -0.00050 -0.00050 1.59379 A14 1.75913 0.00025 0.00000 0.00175 0.00175 1.76088 A15 2.00341 -0.00002 0.00000 -0.00050 -0.00050 2.00290 A16 1.80113 -0.00003 0.00000 0.00068 0.00067 1.80180 A17 1.75913 0.00025 0.00000 0.00175 0.00175 1.76088 A18 1.59429 -0.00007 0.00000 -0.00050 -0.00050 1.59379 A19 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A20 2.07623 -0.00006 0.00000 -0.00059 -0.00059 2.07565 A21 2.00341 -0.00002 0.00000 -0.00050 -0.00050 2.00290 A22 2.12204 0.00042 0.00000 0.00146 0.00146 2.12350 A23 2.05136 -0.00024 0.00000 -0.00051 -0.00051 2.05085 A24 2.05112 -0.00020 0.00000 -0.00038 -0.00038 2.05074 A25 1.80234 0.00005 0.00000 0.00040 0.00040 1.80274 A26 1.76108 0.00017 0.00000 0.00088 0.00088 1.76196 A27 1.59607 -0.00003 0.00000 -0.00081 -0.00081 1.59526 A28 2.08894 -0.00004 0.00000 -0.00009 -0.00009 2.08885 A29 2.07436 -0.00001 0.00000 0.00023 0.00023 2.07459 A30 2.00300 -0.00005 0.00000 -0.00041 -0.00040 2.00260 D1 -1.13702 0.00023 0.00000 0.00198 0.00198 -1.13503 D2 1.63433 0.00010 0.00000 0.00358 0.00358 1.63791 D3 0.59400 0.00022 0.00000 0.00133 0.00133 0.59534 D4 -2.91783 0.00009 0.00000 0.00292 0.00292 -2.91491 D5 -3.07405 -0.00001 0.00000 0.00065 0.00065 -3.07340 D6 -0.30270 -0.00013 0.00000 0.00224 0.00224 -0.30045 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16955 -0.00005 0.00000 -0.00042 -0.00042 -2.16998 D9 2.09659 -0.00001 0.00000 0.00007 0.00007 2.09666 D10 -2.09659 0.00001 0.00000 -0.00007 -0.00007 -2.09666 D11 2.01704 -0.00003 0.00000 -0.00049 -0.00049 2.01655 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16955 0.00005 0.00000 0.00042 0.00042 2.16998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01704 0.00003 0.00000 0.00049 0.00049 -2.01655 D16 1.13640 -0.00027 0.00000 -0.00184 -0.00184 1.13456 D17 -0.59240 -0.00015 0.00000 -0.00146 -0.00146 -0.59386 D18 3.07026 0.00002 0.00000 0.00084 0.00084 3.07110 D19 -1.63490 -0.00015 0.00000 -0.00346 -0.00346 -1.63836 D20 2.91949 -0.00003 0.00000 -0.00308 -0.00308 2.91641 D21 0.29896 0.00014 0.00000 -0.00078 -0.00078 0.29818 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16853 0.00010 0.00000 0.00106 0.00106 2.16960 D24 -2.09783 0.00009 0.00000 0.00064 0.00064 -2.09719 D25 2.09783 -0.00009 0.00000 -0.00064 -0.00064 2.09719 D26 -2.01683 0.00001 0.00000 0.00042 0.00042 -2.01640 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16853 -0.00010 0.00000 -0.00106 -0.00106 -2.16960 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01683 -0.00001 0.00000 -0.00042 -0.00042 2.01640 D31 -1.13640 0.00027 0.00000 0.00184 0.00184 -1.13456 D32 1.63490 0.00015 0.00000 0.00346 0.00346 1.63836 D33 -3.07026 -0.00002 0.00000 -0.00084 -0.00084 -3.07110 D34 -0.29896 -0.00014 0.00000 0.00078 0.00078 -0.29818 D35 0.59240 0.00015 0.00000 0.00146 0.00146 0.59386 D36 -2.91949 0.00003 0.00000 0.00308 0.00308 -2.91641 D37 1.13702 -0.00023 0.00000 -0.00198 -0.00198 1.13503 D38 3.07405 0.00001 0.00000 -0.00065 -0.00065 3.07340 D39 -0.59400 -0.00022 0.00000 -0.00133 -0.00133 -0.59534 D40 -1.63433 -0.00010 0.00000 -0.00358 -0.00358 -1.63791 D41 0.30270 0.00013 0.00000 -0.00224 -0.00224 0.30045 D42 2.91783 -0.00009 0.00000 -0.00292 -0.00292 2.91491 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.008281 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-3.932492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524116 0.224804 -2.740112 2 6 0 0.796886 -0.744102 -1.793780 3 6 0 0.910527 -0.435808 -0.452413 4 6 0 -1.062777 0.220964 0.069249 5 6 0 -1.758416 0.106375 -1.118261 6 6 0 -1.446636 0.880727 -2.219124 7 1 0 0.919192 1.213671 -2.598620 8 1 0 0.380184 -0.059165 -3.765714 9 1 0 0.580177 -1.766317 -2.052305 10 1 0 1.327631 0.513214 -0.170961 11 1 0 1.058542 -1.222260 0.263679 12 1 0 -1.288218 -0.441192 0.884067 13 1 0 -0.691135 1.185117 0.362720 14 1 0 -2.300124 -0.807671 -1.290869 15 1 0 -1.966136 0.721757 -3.145441 16 1 0 -1.099920 1.885689 -2.064848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381567 0.000000 3 C 2.412321 1.381023 0.000000 4 C 3.226570 2.803672 2.144157 0.000000 5 C 2.802566 2.776545 2.803672 1.381023 0.000000 6 C 2.141385 2.802566 3.226570 2.412321 1.381567 7 H 1.074226 2.120283 2.706855 3.468601 3.253790 8 H 1.073878 2.128685 3.376550 4.107012 3.407348 9 H 2.107317 1.076439 2.106903 3.339098 3.138221 10 H 2.707278 2.120395 1.074166 2.420157 3.253703 11 H 3.376739 2.128435 1.073872 2.573070 3.407386 12 H 4.106432 3.407386 2.573070 1.073872 2.128435 13 H 3.467939 3.253703 2.420157 1.074166 2.120395 14 H 3.338060 3.138221 3.339098 2.106903 1.076439 15 H 2.571499 3.407348 4.107012 3.376550 2.128685 16 H 2.419093 3.253790 3.468601 2.706855 2.120283 6 7 8 9 10 6 C 0.000000 7 H 2.419093 0.000000 8 H 2.571499 1.809074 0.000000 9 H 3.338060 3.048560 2.426960 0.000000 10 H 3.467939 2.559490 3.761319 3.048673 0.000000 11 H 4.106432 3.761108 4.248407 2.426646 1.809196 12 H 3.376739 4.443010 4.954793 3.724129 2.977690 13 H 2.707278 3.370979 4.442963 4.019893 2.193555 14 H 2.107317 4.019954 3.724133 3.129684 4.019893 15 H 1.073878 2.977601 2.549469 3.724133 4.442963 16 H 1.074226 2.193931 2.977601 4.019954 3.370979 11 12 13 14 15 11 H 0.000000 12 H 2.549947 0.000000 13 H 2.977690 1.809196 0.000000 14 H 3.724129 2.426646 3.048673 0.000000 15 H 4.954793 4.248407 3.761319 2.426960 0.000000 16 H 4.443010 3.761108 2.559490 3.048560 1.809074 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178863 1.206219 1.070692 2 6 0 0.415053 -0.000070 1.388273 3 6 0 -0.178863 -1.206101 1.072079 4 6 0 -0.178863 -1.206101 -1.072079 5 6 0 0.415053 -0.000070 -1.388273 6 6 0 -0.178863 1.206219 -1.070692 7 1 0 -1.250260 1.279568 1.096966 8 1 0 0.339604 2.124246 1.274735 9 1 0 1.476912 -0.000019 1.564842 10 1 0 -1.250205 -1.279922 1.096777 11 1 0 0.339983 -2.124161 1.274974 12 1 0 0.339983 -2.124161 -1.274974 13 1 0 -1.250205 -1.279922 -1.096777 14 1 0 1.476912 -0.000019 -1.564842 15 1 0 0.339604 2.124246 -1.274735 16 1 0 -1.250260 1.279568 -1.096966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345121 3.7569490 2.3803309 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8184183485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602797780 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000751882 0.000080863 0.000101693 2 6 0.000793781 0.000094860 0.000186986 3 6 -0.000220250 -0.000274024 -0.000233843 4 6 -0.000106367 -0.000311927 -0.000263949 5 6 -0.000413639 0.000496724 0.000506179 6 6 0.000612912 -0.000373379 -0.000259103 7 1 0.000100994 -0.000039189 -0.000066330 8 1 0.000152343 -0.000015921 -0.000021159 9 1 -0.000079540 0.000109290 0.000049603 10 1 0.000049486 -0.000016748 -0.000024442 11 1 0.000153024 -0.000005016 -0.000044841 12 1 -0.000129102 0.000088883 0.000029742 13 1 -0.000054729 0.000017938 0.000003109 14 1 0.000139029 0.000036544 -0.000008178 15 1 -0.000124172 0.000076112 0.000051940 16 1 -0.000121885 0.000034991 -0.000007410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793781 RMS 0.000252000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351284 RMS 0.000095481 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20888 0.00584 0.01405 0.01498 0.01981 Eigenvalues --- 0.02171 0.03534 0.04070 0.05259 0.06048 Eigenvalues --- 0.06270 0.06276 0.06413 0.06584 0.07248 Eigenvalues --- 0.07592 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09713 0.10039 0.12217 0.14991 0.15014 Eigenvalues --- 0.15874 0.19232 0.22324 0.34418 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34487 Eigenvalues --- 0.34505 0.34598 0.35775 0.38513 0.40379 Eigenvalues --- 0.40705 0.454081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.62009 -0.55260 -0.17895 -0.17895 0.17488 R13 A1 A25 D41 D6 1 0.17488 0.11815 0.11815 0.08983 -0.08983 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.17488 0.00053 -0.20888 2 R2 -0.58266 -0.55260 0.00000 0.00584 3 R3 0.00303 -0.00282 0.00000 0.01405 4 R4 0.00411 -0.00393 -0.00020 0.01498 5 R5 -0.05302 -0.17895 0.00000 0.01981 6 R6 0.00002 0.01948 0.00023 0.02171 7 R7 0.58338 0.62009 0.00009 0.03534 8 R8 -0.00298 -0.00343 0.00000 0.04070 9 R9 -0.00407 -0.00710 0.00000 0.05259 10 R10 -0.05302 -0.17895 0.00015 0.06048 11 R11 -0.00407 -0.00710 0.00009 0.06270 12 R12 -0.00298 -0.00343 0.00000 0.06276 13 R13 0.05310 0.17488 0.00000 0.06413 14 R14 0.00002 0.01948 0.00000 0.06584 15 R15 0.00411 -0.00393 -0.00006 0.07248 16 R16 0.00303 -0.00282 -0.00010 0.07592 17 A1 0.10972 0.11815 0.00000 0.07857 18 A2 -0.01422 -0.01460 -0.00003 0.08243 19 A3 -0.04413 -0.04642 0.00000 0.08275 20 A4 0.00026 0.03884 0.00000 0.08675 21 A5 0.04283 -0.00717 0.00000 0.09713 22 A6 -0.02080 -0.01567 0.00003 0.10039 23 A7 0.00004 -0.02030 0.00044 0.12217 24 A8 -0.00686 0.00692 0.00000 0.14991 25 A9 0.00689 0.00770 -0.00002 0.15014 26 A10 -0.11018 -0.08068 0.00000 0.15874 27 A11 0.01395 -0.01561 0.00000 0.19232 28 A12 0.04393 0.05750 0.00022 0.22324 29 A13 0.00027 -0.06903 -0.00001 0.34418 30 A14 -0.04274 0.05680 0.00000 0.34435 31 A15 0.02064 0.00271 0.00000 0.34435 32 A16 -0.11018 -0.08068 -0.00001 0.34438 33 A17 -0.04274 0.05680 0.00000 0.34439 34 A18 0.00027 -0.06903 0.00000 0.34439 35 A19 0.04393 0.05750 -0.00002 0.34487 36 A20 0.01395 -0.01561 0.00000 0.34505 37 A21 0.02064 0.00271 0.00000 0.34598 38 A22 0.00004 -0.02030 -0.00021 0.35775 39 A23 0.00689 0.00770 0.00000 0.38513 40 A24 -0.00686 0.00692 -0.00021 0.40379 41 A25 0.10972 0.11815 0.00000 0.40705 42 A26 0.04283 -0.00717 -0.00021 0.45408 43 A27 0.00026 0.03884 0.000001000.00000 44 A28 -0.04413 -0.04642 0.000001000.00000 45 A29 -0.01422 -0.01460 0.000001000.00000 46 A30 -0.02080 -0.01567 0.000001000.00000 47 D1 -0.05608 -0.02233 0.000001000.00000 48 D2 -0.05448 -0.03778 0.000001000.00000 49 D3 0.00499 0.08949 0.000001000.00000 50 D4 0.00659 0.07404 0.000001000.00000 51 D5 -0.16551 -0.07438 0.000001000.00000 52 D6 -0.16392 -0.08983 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01273 0.00736 0.000001000.00000 55 D9 0.00342 0.01550 0.000001000.00000 56 D10 -0.00342 -0.01550 0.000001000.00000 57 D11 -0.01615 -0.00814 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01273 -0.00736 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01615 0.00814 0.000001000.00000 62 D16 -0.05516 -0.07827 0.000001000.00000 63 D17 0.00575 0.05700 0.000001000.00000 64 D18 -0.16488 -0.03714 0.000001000.00000 65 D19 -0.05399 -0.06266 0.000001000.00000 66 D20 0.00691 0.07261 0.000001000.00000 67 D21 -0.16371 -0.02153 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01280 0.05514 0.000001000.00000 70 D24 0.00340 0.04911 0.000001000.00000 71 D25 -0.00340 -0.04911 0.000001000.00000 72 D26 -0.01620 0.00603 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01280 -0.05514 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00603 0.000001000.00000 77 D31 0.05516 0.07827 0.000001000.00000 78 D32 0.05399 0.06266 0.000001000.00000 79 D33 0.16488 0.03714 0.000001000.00000 80 D34 0.16371 0.02153 0.000001000.00000 81 D35 -0.00575 -0.05700 0.000001000.00000 82 D36 -0.00691 -0.07261 0.000001000.00000 83 D37 0.05608 0.02233 0.000001000.00000 84 D38 0.16551 0.07438 0.000001000.00000 85 D39 -0.00499 -0.08949 0.000001000.00000 86 D40 0.05448 0.03778 0.000001000.00000 87 D41 0.16392 0.08983 0.000001000.00000 88 D42 -0.00659 -0.07404 0.000001000.00000 RFO step: Lambda0=1.358056663D-06 Lambda=-8.06414504D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156328 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00008 0.00000 -0.00041 -0.00041 2.61037 R2 4.04663 -0.00014 0.00000 -0.00176 -0.00176 4.04487 R3 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03002 R4 2.02934 0.00000 0.00000 0.00006 0.00006 2.02939 R5 2.60976 -0.00028 0.00000 0.00049 0.00049 2.61025 R6 2.03418 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R7 4.05187 0.00035 0.00000 -0.00602 -0.00602 4.04585 R8 2.02988 0.00000 0.00000 0.00016 0.00016 2.03004 R9 2.02932 -0.00001 0.00000 0.00005 0.00005 2.02938 R10 2.60976 -0.00028 0.00000 0.00049 0.00049 2.61025 R11 2.02932 -0.00001 0.00000 0.00005 0.00005 2.02938 R12 2.02988 0.00000 0.00000 0.00016 0.00016 2.03004 R13 2.61078 0.00008 0.00000 -0.00041 -0.00041 2.61037 R14 2.03418 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R15 2.02934 0.00000 0.00000 0.00006 0.00006 2.02939 R16 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03002 A1 1.80274 0.00009 0.00000 0.00144 0.00144 1.80418 A2 2.07459 -0.00002 0.00000 0.00014 0.00014 2.07473 A3 2.08885 -0.00006 0.00000 -0.00065 -0.00065 2.08820 A4 1.59526 -0.00002 0.00000 -0.00038 -0.00038 1.59488 A5 1.76196 0.00011 0.00000 0.00106 0.00106 1.76302 A6 2.00260 -0.00002 0.00000 -0.00060 -0.00060 2.00200 A7 2.12350 0.00010 0.00000 -0.00010 -0.00010 2.12340 A8 2.05074 -0.00007 0.00000 -0.00024 -0.00024 2.05050 A9 2.05085 -0.00007 0.00000 -0.00025 -0.00025 2.05060 A10 1.80180 0.00002 0.00000 0.00220 0.00219 1.80400 A11 2.07565 -0.00003 0.00000 -0.00137 -0.00137 2.07428 A12 2.08925 -0.00004 0.00000 -0.00058 -0.00059 2.08866 A13 1.59379 -0.00005 0.00000 0.00053 0.00053 1.59433 A14 1.76088 0.00015 0.00000 0.00313 0.00313 1.76401 A15 2.00290 0.00000 0.00000 -0.00108 -0.00109 2.00182 A16 1.80180 0.00002 0.00000 0.00220 0.00219 1.80400 A17 1.76088 0.00015 0.00000 0.00313 0.00313 1.76401 A18 1.59379 -0.00005 0.00000 0.00053 0.00053 1.59433 A19 2.08925 -0.00004 0.00000 -0.00058 -0.00059 2.08866 A20 2.07565 -0.00003 0.00000 -0.00137 -0.00137 2.07428 A21 2.00290 0.00000 0.00000 -0.00108 -0.00109 2.00182 A22 2.12350 0.00010 0.00000 -0.00010 -0.00010 2.12340 A23 2.05085 -0.00007 0.00000 -0.00025 -0.00025 2.05060 A24 2.05074 -0.00007 0.00000 -0.00024 -0.00024 2.05050 A25 1.80274 0.00009 0.00000 0.00144 0.00144 1.80418 A26 1.76196 0.00011 0.00000 0.00106 0.00106 1.76302 A27 1.59526 -0.00002 0.00000 -0.00038 -0.00038 1.59488 A28 2.08885 -0.00006 0.00000 -0.00065 -0.00065 2.08820 A29 2.07459 -0.00002 0.00000 0.00014 0.00014 2.07473 A30 2.00260 -0.00002 0.00000 -0.00060 -0.00060 2.00200 D1 -1.13503 0.00016 0.00000 0.00393 0.00393 -1.13110 D2 1.63791 0.00002 0.00000 0.00210 0.00210 1.64001 D3 0.59534 0.00018 0.00000 0.00438 0.00438 0.59972 D4 -2.91491 0.00005 0.00000 0.00255 0.00255 -2.91236 D5 -3.07340 -0.00001 0.00000 0.00191 0.00191 -3.07149 D6 -0.30045 -0.00015 0.00000 0.00008 0.00008 -0.30038 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16998 -0.00001 0.00000 -0.00030 -0.00030 -2.17028 D9 2.09666 -0.00001 0.00000 0.00028 0.00028 2.09694 D10 -2.09666 0.00001 0.00000 -0.00028 -0.00028 -2.09694 D11 2.01655 -0.00001 0.00000 -0.00058 -0.00058 2.01597 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16998 0.00001 0.00000 0.00030 0.00030 2.17028 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01655 0.00001 0.00000 0.00058 0.00058 -2.01597 D16 1.13456 -0.00019 0.00000 -0.00354 -0.00355 1.13101 D17 -0.59386 -0.00014 0.00000 -0.00504 -0.00504 -0.59890 D18 3.07110 0.00000 0.00000 0.00162 0.00162 3.07271 D19 -1.63836 -0.00005 0.00000 -0.00172 -0.00172 -1.64008 D20 2.91641 0.00000 0.00000 -0.00321 -0.00321 2.91320 D21 0.29818 0.00014 0.00000 0.00345 0.00344 0.30162 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16960 0.00003 0.00000 0.00153 0.00153 2.17113 D24 -2.09719 0.00004 0.00000 0.00091 0.00091 -2.09627 D25 2.09719 -0.00004 0.00000 -0.00091 -0.00091 2.09627 D26 -2.01640 -0.00001 0.00000 0.00062 0.00062 -2.01578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16960 -0.00003 0.00000 -0.00153 -0.00153 -2.17113 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01640 0.00001 0.00000 -0.00062 -0.00062 2.01578 D31 -1.13456 0.00019 0.00000 0.00354 0.00355 -1.13101 D32 1.63836 0.00005 0.00000 0.00172 0.00172 1.64008 D33 -3.07110 0.00000 0.00000 -0.00162 -0.00162 -3.07271 D34 -0.29818 -0.00014 0.00000 -0.00345 -0.00344 -0.30162 D35 0.59386 0.00014 0.00000 0.00504 0.00504 0.59890 D36 -2.91641 0.00000 0.00000 0.00321 0.00321 -2.91320 D37 1.13503 -0.00016 0.00000 -0.00393 -0.00393 1.13110 D38 3.07340 0.00001 0.00000 -0.00191 -0.00191 3.07149 D39 -0.59534 -0.00018 0.00000 -0.00438 -0.00438 -0.59972 D40 -1.63791 -0.00002 0.00000 -0.00210 -0.00210 -1.64001 D41 0.30045 0.00015 0.00000 -0.00008 -0.00008 0.30038 D42 2.91491 -0.00005 0.00000 -0.00255 -0.00255 2.91236 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.007683 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-3.353257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523647 0.224709 -2.739854 2 6 0 0.798461 -0.743796 -1.794022 3 6 0 0.908847 -0.435981 -0.452005 4 6 0 -1.061525 0.219815 0.068882 5 6 0 -1.759445 0.107548 -1.117815 6 6 0 -1.446248 0.880347 -2.219093 7 1 0 0.918185 1.213915 -2.599142 8 1 0 0.380740 -0.059836 -3.765472 9 1 0 0.584243 -1.766335 -2.053289 10 1 0 1.326526 0.512878 -0.170532 11 1 0 1.060125 -1.222691 0.263162 12 1 0 -1.289792 -0.440572 0.884385 13 1 0 -0.690365 1.184157 0.362653 14 1 0 -2.303396 -0.805246 -1.289914 15 1 0 -1.966791 0.721489 -3.144879 16 1 0 -1.099317 1.885397 -2.065796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381348 0.000000 3 C 2.412289 1.381284 0.000000 4 C 3.225180 2.803303 2.140971 0.000000 5 C 2.803078 2.779375 2.803303 1.381284 0.000000 6 C 2.140453 2.803078 3.225180 2.412289 1.381348 7 H 1.074238 2.120184 2.707847 3.467829 3.253933 8 H 1.073909 2.128122 3.376306 4.106166 3.408591 9 H 2.106964 1.076427 2.106969 3.340202 3.143154 10 H 2.707226 2.119859 1.074252 2.417849 3.253437 11 H 3.376518 2.128336 1.073900 2.572930 3.409781 12 H 4.106856 3.409781 2.572930 1.073900 2.128336 13 H 3.466975 3.253437 2.417849 1.074252 2.119859 14 H 3.339956 3.143154 3.340202 2.106969 1.076427 15 H 2.571598 3.408591 4.106166 3.376306 2.128122 16 H 2.417902 3.253933 3.467829 2.707847 2.120184 6 7 8 9 10 6 C 0.000000 7 H 2.417902 0.000000 8 H 2.571598 1.808760 0.000000 9 H 3.339956 3.048173 2.425926 0.000000 10 H 3.466975 2.560535 3.761131 3.048044 0.000000 11 H 4.106856 3.761645 4.247785 2.426511 1.808662 12 H 3.376518 4.443810 4.955482 3.728214 2.977756 13 H 2.707226 3.370541 4.442544 4.020796 2.191518 14 H 2.106964 4.021153 3.726742 3.137657 4.020796 15 H 1.073909 2.977146 2.550786 3.726742 4.442544 16 H 1.074238 2.192183 2.977146 4.021153 3.370541 11 12 13 14 15 11 H 0.000000 12 H 2.553378 0.000000 13 H 2.977756 1.808662 0.000000 14 H 3.728214 2.426511 3.048044 0.000000 15 H 4.955482 4.247785 3.761131 2.425926 0.000000 16 H 4.443810 3.761645 2.560535 3.048173 1.808760 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692076 1.003795 1.070227 2 6 0 0.371792 0.182668 1.389688 3 6 0 0.371792 -1.161228 1.070486 4 6 0 0.371792 -1.161228 -1.070486 5 6 0 0.371792 0.182668 -1.389688 6 6 0 -0.692076 1.003795 -1.070227 7 1 0 -1.686448 0.598156 1.096091 8 1 0 -0.631135 2.056161 1.275393 9 1 0 1.324383 0.650828 1.568828 10 1 0 -0.557269 -1.699951 1.095759 11 1 0 1.241429 -1.756605 1.276689 12 1 0 1.241429 -1.756605 -1.276689 13 1 0 -0.557269 -1.699951 -1.095759 14 1 0 1.324383 0.650828 -1.568828 15 1 0 -0.631135 2.056161 -1.275393 16 1 0 -1.686448 0.598156 -1.096091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359899 3.7574262 2.3801538 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307370366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974049 0.000000 0.000000 -0.226336 Ang= -26.16 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602801487 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000232334 0.000006470 -0.000083646 2 6 0.000300971 -0.000039432 -0.000001705 3 6 -0.000035646 -0.000001908 0.000053617 4 6 0.000047672 -0.000029639 0.000031591 5 6 -0.000231859 0.000137909 0.000139154 6 6 0.000127422 -0.000113267 -0.000178751 7 1 0.000014391 -0.000022345 -0.000000232 8 1 0.000088709 0.000008297 -0.000027451 9 1 -0.000109785 0.000082018 0.000045706 10 1 0.000009749 -0.000024183 0.000008552 11 1 0.000009668 -0.000024135 -0.000006928 12 1 -0.000023419 -0.000013123 0.000001819 13 1 -0.000016570 -0.000015424 0.000015509 14 1 0.000142897 -0.000002082 -0.000021093 15 1 -0.000069176 0.000060846 0.000014287 16 1 -0.000022689 -0.000010004 0.000009570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300971 RMS 0.000088753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120253 RMS 0.000038799 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20743 0.00583 0.01401 0.01520 0.01786 Eigenvalues --- 0.01982 0.03869 0.04073 0.05260 0.06188 Eigenvalues --- 0.06241 0.06275 0.06420 0.06594 0.07258 Eigenvalues --- 0.07577 0.07851 0.08241 0.08281 0.08682 Eigenvalues --- 0.09740 0.10051 0.12170 0.14983 0.15005 Eigenvalues --- 0.15901 0.19247 0.22252 0.34417 0.34435 Eigenvalues --- 0.34435 0.34438 0.34439 0.34439 0.34490 Eigenvalues --- 0.34516 0.34598 0.35768 0.38515 0.40364 Eigenvalues --- 0.40709 0.457281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59425 -0.57819 -0.17840 -0.17840 0.17555 R13 A1 A25 D41 D6 1 0.17555 0.11901 0.11901 0.10154 -0.10154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 0.17555 0.00004 -0.20743 2 R2 -0.58310 -0.57819 0.00000 0.00583 3 R3 0.00301 -0.00198 0.00000 0.01401 4 R4 0.00409 -0.00384 -0.00009 0.01520 5 R5 -0.05305 -0.17840 0.00005 0.01786 6 R6 0.00000 0.02029 0.00000 0.01982 7 R7 0.58307 0.59425 -0.00006 0.03869 8 R8 -0.00301 -0.00286 0.00000 0.04073 9 R9 -0.00409 -0.00706 0.00000 0.05260 10 R10 -0.05305 -0.17840 -0.00002 0.06188 11 R11 -0.00409 -0.00706 -0.00004 0.06241 12 R12 -0.00301 -0.00286 0.00000 0.06275 13 R13 0.05304 0.17555 0.00000 0.06420 14 R14 0.00000 0.02029 0.00000 0.06594 15 R15 0.00409 -0.00384 0.00000 0.07258 16 R16 0.00301 -0.00198 -0.00004 0.07577 17 A1 0.10998 0.11901 0.00000 0.07851 18 A2 -0.01429 -0.01742 0.00002 0.08241 19 A3 -0.04437 -0.04682 0.00000 0.08281 20 A4 -0.00003 0.04884 0.00000 0.08682 21 A5 0.04287 -0.01029 -0.00001 0.09740 22 A6 -0.02086 -0.01660 0.00002 0.10051 23 A7 -0.00001 -0.02853 0.00017 0.12170 24 A8 -0.00682 0.00878 0.00000 0.14983 25 A9 0.00683 0.00964 -0.00002 0.15005 26 A10 -0.10996 -0.07960 0.00000 0.15901 27 A11 0.01425 -0.01653 0.00000 0.19247 28 A12 0.04446 0.05652 0.00020 0.22252 29 A13 -0.00003 -0.05883 0.00000 0.34417 30 A14 -0.04282 0.05193 0.00000 0.34435 31 A15 0.02087 0.00204 0.00000 0.34435 32 A16 -0.10996 -0.07960 -0.00001 0.34438 33 A17 -0.04282 0.05193 0.00000 0.34439 34 A18 -0.00003 -0.05883 0.00000 0.34439 35 A19 0.04446 0.05652 -0.00002 0.34490 36 A20 0.01425 -0.01653 -0.00003 0.34516 37 A21 0.02087 0.00204 0.00000 0.34598 38 A22 -0.00001 -0.02853 -0.00013 0.35768 39 A23 0.00683 0.00964 0.00000 0.38515 40 A24 -0.00682 0.00878 -0.00002 0.40364 41 A25 0.10998 0.11901 0.00000 0.40709 42 A26 0.04287 -0.01029 0.00015 0.45728 43 A27 -0.00003 0.04884 0.000001000.00000 44 A28 -0.04437 -0.04682 0.000001000.00000 45 A29 -0.01429 -0.01742 0.000001000.00000 46 A30 -0.02086 -0.01660 0.000001000.00000 47 D1 -0.05553 -0.02471 0.000001000.00000 48 D2 -0.05416 -0.05301 0.000001000.00000 49 D3 0.00537 0.09864 0.000001000.00000 50 D4 0.00674 0.07034 0.000001000.00000 51 D5 -0.16505 -0.07324 0.000001000.00000 52 D6 -0.16369 -0.10154 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01293 0.00855 0.000001000.00000 55 D9 0.00335 0.01572 0.000001000.00000 56 D10 -0.00335 -0.01572 0.000001000.00000 57 D11 -0.01628 -0.00717 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01293 -0.00855 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01628 0.00717 0.000001000.00000 62 D16 -0.05556 -0.07560 0.000001000.00000 63 D17 0.00533 0.04718 0.000001000.00000 64 D18 -0.16509 -0.04000 0.000001000.00000 65 D19 -0.05417 -0.04713 0.000001000.00000 66 D20 0.00672 0.07565 0.000001000.00000 67 D21 -0.16369 -0.01153 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01298 0.05242 0.000001000.00000 70 D24 0.00331 0.04730 0.000001000.00000 71 D25 -0.00331 -0.04730 0.000001000.00000 72 D26 -0.01629 0.00512 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01298 -0.05242 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01629 -0.00512 0.000001000.00000 77 D31 0.05556 0.07560 0.000001000.00000 78 D32 0.05417 0.04713 0.000001000.00000 79 D33 0.16509 0.04000 0.000001000.00000 80 D34 0.16369 0.01153 0.000001000.00000 81 D35 -0.00533 -0.04718 0.000001000.00000 82 D36 -0.00672 -0.07565 0.000001000.00000 83 D37 0.05553 0.02471 0.000001000.00000 84 D38 0.16505 0.07324 0.000001000.00000 85 D39 -0.00537 -0.09864 0.000001000.00000 86 D40 0.05416 0.05301 0.000001000.00000 87 D41 0.16369 0.10154 0.000001000.00000 88 D42 -0.00674 -0.07034 0.000001000.00000 RFO step: Lambda0=9.623317046D-09 Lambda=-1.33793159D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045010 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 8.11D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00010 0.00000 0.00031 0.00031 2.61068 R2 4.04487 0.00001 0.00000 -0.00102 -0.00102 4.04385 R3 2.03002 -0.00002 0.00000 -0.00004 -0.00004 2.02998 R4 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R5 2.61025 0.00005 0.00000 0.00041 0.00041 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04585 0.00004 0.00000 -0.00196 -0.00196 4.04389 R8 2.03004 -0.00002 0.00000 0.00000 0.00000 2.03004 R9 2.02938 0.00001 0.00000 0.00007 0.00007 2.02944 R10 2.61025 0.00005 0.00000 0.00041 0.00041 2.61066 R11 2.02938 0.00001 0.00000 0.00007 0.00007 2.02944 R12 2.03004 -0.00002 0.00000 0.00000 0.00000 2.03004 R13 2.61037 0.00010 0.00000 0.00031 0.00031 2.61068 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R16 2.03002 -0.00002 0.00000 -0.00004 -0.00004 2.02998 A1 1.80418 -0.00001 0.00000 0.00024 0.00024 1.80441 A2 2.07473 -0.00002 0.00000 -0.00022 -0.00022 2.07451 A3 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A4 1.59488 0.00002 0.00000 0.00032 0.00032 1.59520 A5 1.76302 0.00006 0.00000 0.00040 0.00040 1.76342 A6 2.00200 -0.00001 0.00000 -0.00028 -0.00028 2.00171 A7 2.12340 0.00012 0.00000 0.00016 0.00016 2.12356 A8 2.05050 -0.00007 0.00000 -0.00042 -0.00043 2.05008 A9 2.05060 -0.00007 0.00000 -0.00043 -0.00043 2.05018 A10 1.80400 -0.00001 0.00000 0.00041 0.00041 1.80441 A11 2.07428 0.00001 0.00000 -0.00016 -0.00016 2.07412 A12 2.08866 -0.00002 0.00000 -0.00024 -0.00024 2.08842 A13 1.59433 0.00001 0.00000 0.00065 0.00065 1.59498 A14 1.76401 0.00002 0.00000 0.00038 0.00038 1.76439 A15 2.00182 0.00000 0.00000 -0.00034 -0.00034 2.00148 A16 1.80400 -0.00001 0.00000 0.00041 0.00041 1.80441 A17 1.76401 0.00002 0.00000 0.00038 0.00038 1.76439 A18 1.59433 0.00001 0.00000 0.00065 0.00065 1.59498 A19 2.08866 -0.00002 0.00000 -0.00024 -0.00024 2.08842 A20 2.07428 0.00001 0.00000 -0.00016 -0.00016 2.07412 A21 2.00182 0.00000 0.00000 -0.00034 -0.00034 2.00148 A22 2.12340 0.00012 0.00000 0.00016 0.00016 2.12356 A23 2.05060 -0.00007 0.00000 -0.00043 -0.00043 2.05018 A24 2.05050 -0.00007 0.00000 -0.00042 -0.00043 2.05008 A25 1.80418 -0.00001 0.00000 0.00024 0.00024 1.80441 A26 1.76302 0.00006 0.00000 0.00040 0.00040 1.76342 A27 1.59488 0.00002 0.00000 0.00032 0.00032 1.59520 A28 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A29 2.07473 -0.00002 0.00000 -0.00022 -0.00022 2.07451 A30 2.00200 -0.00001 0.00000 -0.00028 -0.00028 2.00171 D1 -1.13110 0.00004 0.00000 0.00081 0.00081 -1.13029 D2 1.64001 -0.00003 0.00000 -0.00138 -0.00138 1.63862 D3 0.59972 0.00004 0.00000 0.00126 0.00126 0.60097 D4 -2.91236 -0.00002 0.00000 -0.00094 -0.00094 -2.91330 D5 -3.07149 -0.00002 0.00000 0.00014 0.00014 -3.07134 D6 -0.30038 -0.00008 0.00000 -0.00205 -0.00205 -0.30243 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17028 -0.00002 0.00000 -0.00027 -0.00027 -2.17055 D9 2.09694 -0.00002 0.00000 -0.00010 -0.00010 2.09683 D10 -2.09694 0.00002 0.00000 0.00010 0.00010 -2.09683 D11 2.01597 0.00000 0.00000 -0.00017 -0.00017 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17028 0.00002 0.00000 0.00027 0.00027 2.17055 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01597 0.00000 0.00000 0.00017 0.00017 -2.01580 D16 1.13101 -0.00004 0.00000 -0.00072 -0.00072 1.13029 D17 -0.59890 -0.00004 0.00000 -0.00169 -0.00169 -0.60059 D18 3.07271 -0.00003 0.00000 -0.00007 -0.00007 3.07265 D19 -1.64008 0.00003 0.00000 0.00147 0.00147 -1.63861 D20 2.91320 0.00002 0.00000 0.00050 0.00050 2.91370 D21 0.30162 0.00003 0.00000 0.00213 0.00213 0.30375 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17113 -0.00002 0.00000 0.00006 0.00006 2.17119 D24 -2.09627 -0.00002 0.00000 -0.00009 -0.00009 -2.09637 D25 2.09627 0.00002 0.00000 0.00009 0.00009 2.09637 D26 -2.01578 0.00000 0.00000 0.00015 0.00015 -2.01563 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17113 0.00002 0.00000 -0.00006 -0.00006 -2.17119 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01578 0.00000 0.00000 -0.00015 -0.00015 2.01563 D31 -1.13101 0.00004 0.00000 0.00072 0.00072 -1.13029 D32 1.64008 -0.00003 0.00000 -0.00147 -0.00147 1.63861 D33 -3.07271 0.00003 0.00000 0.00007 0.00007 -3.07265 D34 -0.30162 -0.00003 0.00000 -0.00213 -0.00213 -0.30375 D35 0.59890 0.00004 0.00000 0.00169 0.00169 0.60059 D36 -2.91320 -0.00002 0.00000 -0.00050 -0.00050 -2.91370 D37 1.13110 -0.00004 0.00000 -0.00081 -0.00081 1.13029 D38 3.07149 0.00002 0.00000 -0.00014 -0.00014 3.07134 D39 -0.59972 -0.00004 0.00000 -0.00126 -0.00126 -0.60097 D40 -1.64001 0.00003 0.00000 0.00138 0.00138 -1.63862 D41 0.30038 0.00008 0.00000 0.00205 0.00205 0.30243 D42 2.91236 0.00002 0.00000 0.00094 0.00094 2.91330 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-6.641377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523338 0.224802 -2.740029 2 6 0 0.798626 -0.743604 -1.793993 3 6 0 0.908407 -0.435859 -0.451686 4 6 0 -1.061009 0.219619 0.068949 5 6 0 -1.759437 0.107793 -1.117744 6 6 0 -1.446059 0.880274 -2.219400 7 1 0 0.918147 1.213916 -2.599588 8 1 0 0.380838 -0.059871 -3.765694 9 1 0 0.583193 -1.765927 -2.052947 10 1 0 1.326770 0.512660 -0.170080 11 1 0 1.060002 -1.222770 0.263247 12 1 0 -1.289713 -0.440718 0.884417 13 1 0 -0.690456 1.184050 0.363193 14 1 0 -2.302285 -0.805558 -1.290144 15 1 0 -1.966978 0.721549 -3.145026 16 1 0 -1.099490 1.885443 -2.066207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.412730 1.381502 0.000000 4 C 3.224986 2.802960 2.139932 0.000000 5 C 2.802955 2.779545 2.802960 1.381502 0.000000 6 C 2.139912 2.802955 3.224986 2.412730 1.381513 7 H 1.074218 2.120178 2.708383 3.467964 3.254048 8 H 1.073934 2.128296 3.376737 4.106278 3.408890 9 H 2.106815 1.076390 2.106866 3.338897 3.142188 10 H 2.707952 2.119959 1.074252 2.417539 3.253715 11 H 3.376853 2.128416 1.073936 2.572339 3.409806 12 H 4.106906 3.409806 2.572339 1.073936 2.128416 13 H 3.467483 3.253715 2.417539 1.074252 2.119959 14 H 3.338855 3.142188 3.338897 2.106866 1.076390 15 H 2.571469 3.408890 4.106278 3.376737 2.128296 16 H 2.417712 3.254048 3.467964 2.708383 2.120178 6 7 8 9 10 6 C 0.000000 7 H 2.417712 0.000000 8 H 2.571469 1.808601 0.000000 9 H 3.338855 3.048029 2.425918 0.000000 10 H 3.467483 2.561492 3.761784 3.047960 0.000000 11 H 4.106906 3.762099 4.248054 2.426339 1.808495 12 H 3.376853 4.444182 4.955736 3.727206 2.977730 13 H 2.707952 3.371434 4.443278 4.020234 2.191882 14 H 2.106815 4.020461 3.726063 3.135309 4.020234 15 H 1.073934 2.977227 2.551096 3.726063 4.443278 16 H 1.074218 2.192329 2.977227 4.020461 3.371434 11 12 13 14 15 11 H 0.000000 12 H 2.553159 0.000000 13 H 2.977730 1.808495 0.000000 14 H 3.727206 2.426339 3.047960 0.000000 15 H 4.955736 4.248054 3.761784 2.425918 0.000000 16 H 4.444182 3.762099 2.561492 3.048029 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691872 1.004197 1.069956 2 6 0 0.371658 0.182493 1.389773 3 6 0 0.371658 -1.161483 1.069966 4 6 0 0.371658 -1.161483 -1.069966 5 6 0 0.371658 0.182493 -1.389773 6 6 0 -0.691872 1.004197 -1.069956 7 1 0 -1.686376 0.598957 1.096164 8 1 0 -0.630700 2.056492 1.275548 9 1 0 1.324524 0.650488 1.567654 10 1 0 -0.557338 -1.700286 1.095941 11 1 0 1.241223 -1.756888 1.276579 12 1 0 1.241223 -1.756888 -1.276579 13 1 0 -0.557338 -1.700286 -1.095941 14 1 0 1.324524 0.650488 -1.567654 15 1 0 -0.630700 2.056492 -1.275548 16 1 0 -1.686376 0.598957 -1.096164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348955 3.7587355 2.3802460 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300872686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000113 Ang= 0.01 deg. Initial guess 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") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602802282 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000047931 -0.000095033 0.000036557 2 6 0.000079934 0.000058919 -0.000022333 3 6 0.000009803 0.000013838 -0.000038949 4 6 -0.000016443 0.000022573 -0.000032011 5 6 -0.000032254 0.000096259 0.000007325 6 6 -0.000003947 -0.000109672 0.000024929 7 1 0.000004939 0.000012794 0.000012039 8 1 0.000050588 -0.000011404 -0.000000941 9 1 -0.000035950 0.000028389 0.000019369 10 1 0.000001453 -0.000000149 0.000004912 11 1 -0.000024156 -0.000020226 -0.000020879 12 1 -0.000003990 -0.000026938 -0.000026210 13 1 0.000001107 -0.000000034 0.000005004 14 1 0.000049628 -0.000000094 -0.000003254 15 1 -0.000041958 0.000019398 0.000023524 16 1 0.000009177 0.000011383 0.000010919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109672 RMS 0.000036390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089933 RMS 0.000022125 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20492 0.00583 0.01401 0.01504 0.01819 Eigenvalues --- 0.01983 0.04045 0.04074 0.05261 0.06089 Eigenvalues --- 0.06192 0.06273 0.06422 0.06597 0.07253 Eigenvalues --- 0.07544 0.07850 0.08226 0.08280 0.08682 Eigenvalues --- 0.09751 0.10092 0.11305 0.14974 0.14994 Eigenvalues --- 0.15906 0.19252 0.22116 0.34417 0.34435 Eigenvalues --- 0.34435 0.34439 0.34439 0.34439 0.34495 Eigenvalues --- 0.34531 0.34598 0.35687 0.38514 0.40358 Eigenvalues --- 0.40710 0.461641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60655 -0.57113 -0.17762 -0.17762 0.17709 R13 A1 A25 D39 D3 1 0.17709 0.11886 0.11886 -0.09588 0.09588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05303 0.17709 -0.00004 -0.20492 2 R2 -0.58318 -0.57113 0.00000 0.00583 3 R3 0.00300 -0.00211 0.00000 0.01401 4 R4 0.00408 -0.00377 -0.00004 0.01504 5 R5 -0.05304 -0.17762 0.00000 0.01819 6 R6 0.00000 0.02078 0.00000 0.01983 7 R7 0.58305 0.60655 -0.00004 0.04045 8 R8 -0.00301 -0.00258 0.00000 0.04074 9 R9 -0.00409 -0.00696 0.00000 0.05261 10 R10 -0.05304 -0.17762 -0.00001 0.06089 11 R11 -0.00409 -0.00696 -0.00002 0.06192 12 R12 -0.00301 -0.00258 0.00000 0.06273 13 R13 0.05303 0.17709 0.00000 0.06422 14 R14 0.00000 0.02078 0.00000 0.06597 15 R15 0.00408 -0.00377 0.00000 0.07253 16 R16 0.00300 -0.00211 -0.00001 0.07544 17 A1 0.11001 0.11886 0.00000 0.07850 18 A2 -0.01435 -0.01604 0.00000 0.08226 19 A3 -0.04444 -0.04657 0.00000 0.08280 20 A4 -0.00006 0.04678 0.00000 0.08682 21 A5 0.04288 -0.01285 0.00000 0.09751 22 A6 -0.02091 -0.01596 -0.00002 0.10092 23 A7 -0.00001 -0.02705 0.00010 0.11305 24 A8 -0.00680 0.00935 0.00000 0.14974 25 A9 0.00680 0.00983 0.00000 0.14994 26 A10 -0.10992 -0.08066 0.00000 0.15906 27 A11 0.01436 -0.01607 0.00000 0.19252 28 A12 0.04454 0.05652 0.00007 0.22116 29 A13 -0.00006 -0.05697 0.00000 0.34417 30 A14 -0.04286 0.05198 0.00000 0.34435 31 A15 0.02093 0.00132 0.00000 0.34435 32 A16 -0.10992 -0.08066 0.00001 0.34439 33 A17 -0.04286 0.05198 0.00000 0.34439 34 A18 -0.00006 -0.05697 0.00000 0.34439 35 A19 0.04454 0.05652 0.00001 0.34495 36 A20 0.01436 -0.01607 0.00001 0.34531 37 A21 0.02093 0.00132 0.00000 0.34598 38 A22 -0.00001 -0.02705 -0.00005 0.35687 39 A23 0.00680 0.00983 0.00000 0.38514 40 A24 -0.00680 0.00935 0.00001 0.40358 41 A25 0.11001 0.11886 0.00000 0.40710 42 A26 0.04288 -0.01285 -0.00015 0.46164 43 A27 -0.00006 0.04678 0.000001000.00000 44 A28 -0.04444 -0.04657 0.000001000.00000 45 A29 -0.01435 -0.01604 0.000001000.00000 46 A30 -0.02091 -0.01596 0.000001000.00000 47 D1 -0.05543 -0.02536 0.000001000.00000 48 D2 -0.05409 -0.04665 0.000001000.00000 49 D3 0.00542 0.09588 0.000001000.00000 50 D4 0.00676 0.07459 0.000001000.00000 51 D5 -0.16498 -0.07072 0.000001000.00000 52 D6 -0.16364 -0.09202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01297 0.00935 0.000001000.00000 55 D9 0.00335 0.01661 0.000001000.00000 56 D10 -0.00335 -0.01661 0.000001000.00000 57 D11 -0.01631 -0.00726 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01297 -0.00935 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 0.00726 0.000001000.00000 62 D16 -0.05559 -0.07536 0.000001000.00000 63 D17 0.00527 0.04573 0.000001000.00000 64 D18 -0.16509 -0.04039 0.000001000.00000 65 D19 -0.05417 -0.05397 0.000001000.00000 66 D20 0.00669 0.06713 0.000001000.00000 67 D21 -0.16367 -0.01900 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01300 0.05202 0.000001000.00000 70 D24 0.00331 0.04660 0.000001000.00000 71 D25 -0.00331 -0.04660 0.000001000.00000 72 D26 -0.01631 0.00542 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01300 -0.05202 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01631 -0.00542 0.000001000.00000 77 D31 0.05559 0.07536 0.000001000.00000 78 D32 0.05417 0.05397 0.000001000.00000 79 D33 0.16509 0.04039 0.000001000.00000 80 D34 0.16367 0.01900 0.000001000.00000 81 D35 -0.00527 -0.04573 0.000001000.00000 82 D36 -0.00669 -0.06713 0.000001000.00000 83 D37 0.05543 0.02536 0.000001000.00000 84 D38 0.16498 0.07072 0.000001000.00000 85 D39 -0.00542 -0.09588 0.000001000.00000 86 D40 0.05409 0.04665 0.000001000.00000 87 D41 0.16364 0.09202 0.000001000.00000 88 D42 -0.00676 -0.07459 0.000001000.00000 RFO step: Lambda0=6.038040665D-09 Lambda=-3.00818198D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022393 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.66D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 -0.00009 0.00000 -0.00012 -0.00012 2.61056 R2 4.04385 0.00004 0.00000 -0.00050 -0.00050 4.04335 R3 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61066 -0.00006 0.00000 -0.00014 -0.00014 2.61052 R6 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03406 R7 4.04389 0.00000 0.00000 -0.00045 -0.00045 4.04343 R8 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R10 2.61066 -0.00006 0.00000 -0.00014 -0.00014 2.61052 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R12 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R13 2.61068 -0.00009 0.00000 -0.00012 -0.00012 2.61056 R14 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03406 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 A1 1.80441 0.00000 0.00000 0.00012 0.00012 1.80454 A2 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A3 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08809 A4 1.59520 0.00000 0.00000 0.00004 0.00004 1.59524 A5 1.76342 0.00004 0.00000 0.00042 0.00042 1.76384 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12356 0.00003 0.00000 0.00008 0.00008 2.12364 A8 2.05008 -0.00002 0.00000 -0.00014 -0.00014 2.04993 A9 2.05018 -0.00002 0.00000 -0.00021 -0.00021 2.04997 A10 1.80441 0.00000 0.00000 0.00012 0.00012 1.80452 A11 2.07412 0.00001 0.00000 0.00009 0.00009 2.07421 A12 2.08842 -0.00002 0.00000 -0.00024 -0.00024 2.08818 A13 1.59498 0.00000 0.00000 0.00020 0.00020 1.59518 A14 1.76439 0.00000 0.00000 -0.00006 -0.00006 1.76433 A15 2.00148 0.00001 0.00000 0.00003 0.00003 2.00151 A16 1.80441 0.00000 0.00000 0.00012 0.00012 1.80452 A17 1.76439 0.00000 0.00000 -0.00006 -0.00006 1.76433 A18 1.59498 0.00000 0.00000 0.00020 0.00020 1.59518 A19 2.08842 -0.00002 0.00000 -0.00024 -0.00024 2.08818 A20 2.07412 0.00001 0.00000 0.00009 0.00009 2.07421 A21 2.00148 0.00001 0.00000 0.00003 0.00003 2.00151 A22 2.12356 0.00003 0.00000 0.00008 0.00008 2.12364 A23 2.05018 -0.00002 0.00000 -0.00021 -0.00021 2.04997 A24 2.05008 -0.00002 0.00000 -0.00014 -0.00014 2.04993 A25 1.80441 0.00000 0.00000 0.00012 0.00012 1.80454 A26 1.76342 0.00004 0.00000 0.00042 0.00042 1.76384 A27 1.59520 0.00000 0.00000 0.00004 0.00004 1.59524 A28 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08809 A29 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13029 0.00002 0.00000 0.00029 0.00029 -1.13000 D2 1.63862 -0.00001 0.00000 -0.00057 -0.00057 1.63805 D3 0.60097 0.00001 0.00000 0.00038 0.00038 0.60135 D4 -2.91330 -0.00001 0.00000 -0.00049 -0.00049 -2.91378 D5 -3.07134 -0.00002 0.00000 -0.00026 -0.00026 -3.07161 D6 -0.30243 -0.00004 0.00000 -0.00112 -0.00112 -0.30355 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17055 0.00000 0.00000 -0.00009 -0.00009 -2.17065 D9 2.09683 -0.00001 0.00000 -0.00009 -0.00009 2.09674 D10 -2.09683 0.00001 0.00000 0.00009 0.00009 -2.09674 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17055 0.00000 0.00000 0.00009 0.00009 2.17065 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 1.13029 -0.00001 0.00000 -0.00030 -0.00030 1.12999 D17 -0.60059 -0.00001 0.00000 -0.00064 -0.00064 -0.60123 D18 3.07265 -0.00002 0.00000 -0.00041 -0.00041 3.07224 D19 -1.63861 0.00001 0.00000 0.00055 0.00055 -1.63805 D20 2.91370 0.00001 0.00000 0.00021 0.00021 2.91391 D21 0.30375 0.00000 0.00000 0.00044 0.00044 0.30419 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17119 -0.00002 0.00000 -0.00025 -0.00025 2.17095 D24 -2.09637 -0.00001 0.00000 -0.00017 -0.00017 -2.09654 D25 2.09637 0.00001 0.00000 0.00017 0.00017 2.09654 D26 -2.01563 -0.00001 0.00000 -0.00007 -0.00007 -2.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17119 0.00002 0.00000 0.00025 0.00025 -2.17095 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01563 0.00001 0.00000 0.00007 0.00007 2.01570 D31 -1.13029 0.00001 0.00000 0.00030 0.00030 -1.12999 D32 1.63861 -0.00001 0.00000 -0.00055 -0.00055 1.63805 D33 -3.07265 0.00002 0.00000 0.00041 0.00041 -3.07224 D34 -0.30375 0.00000 0.00000 -0.00044 -0.00044 -0.30419 D35 0.60059 0.00001 0.00000 0.00064 0.00064 0.60123 D36 -2.91370 -0.00001 0.00000 -0.00021 -0.00021 -2.91391 D37 1.13029 -0.00002 0.00000 -0.00029 -0.00029 1.13000 D38 3.07134 0.00002 0.00000 0.00026 0.00026 3.07161 D39 -0.60097 -0.00001 0.00000 -0.00038 -0.00038 -0.60135 D40 -1.63862 0.00001 0.00000 0.00057 0.00057 -1.63805 D41 0.30243 0.00004 0.00000 0.00112 0.00112 0.30355 D42 2.91330 0.00001 0.00000 0.00049 0.00049 2.91378 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.473869D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3674 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5482 3.3674 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3853 60.904 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8604 121.6374 113.0377 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6456 121.88 112.9114 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.398 112.077 112.9205 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0367 98.0668 111.4211 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6897 116.4819 106.655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6709 125.2742 125.2742 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4608 118.9981 115.7236 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4664 115.7236 118.9981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3849 100.0 60.904 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8383 113.0377 121.6374 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6577 112.9114 121.88 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3855 112.9205 112.077 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0922 111.4211 98.0668 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6762 106.655 116.4819 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3849 100.0 60.904 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0922 111.4211 98.0668 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3855 112.9205 112.077 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6577 112.9114 121.88 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8383 113.0377 121.6374 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6762 106.655 116.4819 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6709 125.2742 125.2742 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4664 115.7236 118.9981 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4608 118.9981 115.7236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3853 60.904 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0367 98.0668 111.4211 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.398 112.077 112.9205 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6456 121.88 112.9114 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8604 121.6374 113.0377 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6897 116.4819 106.655 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.761 -98.6403 -118.6917 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8862 80.5896 60.5607 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4333 0.7032 1.6209 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.9195 179.9331 -179.1267 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -175.9751 -179.6074 122.8095 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.3279 -0.3775 -57.9381 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3634 -122.1125 -119.5922 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1397 114.966 120.3974 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1397 -114.966 -120.3974 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.4969 122.9215 120.0103 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3634 122.1125 119.5922 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.4969 -122.9215 -120.0103 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7608 118.6917 98.6403 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4111 -1.6209 -0.7032 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.0496 -122.8095 179.6074 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8852 -60.5607 -80.5896 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9428 179.1267 -179.9331 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.4036 57.9381 0.3775 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.4001 119.5922 122.1125 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.113 -120.3974 -114.966 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.113 120.3974 114.966 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4869 -120.0103 -122.9215 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.4001 -119.5922 -122.1125 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4869 120.0103 122.9215 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7608 -118.6917 -98.6403 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8852 60.5607 80.5896 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.0496 122.8095 -179.6074 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.4036 -57.9381 -0.3775 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4111 1.6209 0.7032 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.9428 -179.1267 179.9331 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.761 98.6403 118.6917 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 175.9751 179.6074 -122.8095 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4333 -0.7032 -1.6209 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8862 -80.5896 -60.5607 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.3279 0.3775 57.9381 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9195 -179.9331 179.1267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523338 0.224802 -2.740029 2 6 0 0.798626 -0.743604 -1.793993 3 6 0 0.908407 -0.435859 -0.451686 4 6 0 -1.061009 0.219619 0.068949 5 6 0 -1.759437 0.107793 -1.117744 6 6 0 -1.446059 0.880274 -2.219400 7 1 0 0.918147 1.213916 -2.599588 8 1 0 0.380838 -0.059871 -3.765694 9 1 0 0.583193 -1.765927 -2.052947 10 1 0 1.326770 0.512660 -0.170080 11 1 0 1.060002 -1.222770 0.263247 12 1 0 -1.289713 -0.440718 0.884417 13 1 0 -0.690456 1.184050 0.363193 14 1 0 -2.302285 -0.805558 -1.290144 15 1 0 -1.966978 0.721549 -3.145026 16 1 0 -1.099490 1.885443 -2.066207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.412730 1.381502 0.000000 4 C 3.224986 2.802960 2.139932 0.000000 5 C 2.802955 2.779545 2.802960 1.381502 0.000000 6 C 2.139912 2.802955 3.224986 2.412730 1.381513 7 H 1.074218 2.120178 2.708383 3.467964 3.254048 8 H 1.073934 2.128296 3.376737 4.106278 3.408890 9 H 2.106815 1.076390 2.106866 3.338897 3.142188 10 H 2.707952 2.119959 1.074252 2.417539 3.253715 11 H 3.376853 2.128416 1.073936 2.572339 3.409806 12 H 4.106906 3.409806 2.572339 1.073936 2.128416 13 H 3.467483 3.253715 2.417539 1.074252 2.119959 14 H 3.338855 3.142188 3.338897 2.106866 1.076390 15 H 2.571469 3.408890 4.106278 3.376737 2.128296 16 H 2.417712 3.254048 3.467964 2.708383 2.120178 6 7 8 9 10 6 C 0.000000 7 H 2.417712 0.000000 8 H 2.571469 1.808601 0.000000 9 H 3.338855 3.048029 2.425918 0.000000 10 H 3.467483 2.561492 3.761784 3.047960 0.000000 11 H 4.106906 3.762099 4.248054 2.426339 1.808495 12 H 3.376853 4.444182 4.955736 3.727206 2.977730 13 H 2.707952 3.371434 4.443278 4.020234 2.191882 14 H 2.106815 4.020461 3.726063 3.135309 4.020234 15 H 1.073934 2.977227 2.551096 3.726063 4.443278 16 H 1.074218 2.192329 2.977227 4.020461 3.371434 11 12 13 14 15 11 H 0.000000 12 H 2.553159 0.000000 13 H 2.977730 1.808495 0.000000 14 H 3.727206 2.426339 3.047960 0.000000 15 H 4.955736 4.248054 3.761784 2.425918 0.000000 16 H 4.444182 3.762099 2.561492 3.048029 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691872 1.004197 1.069956 2 6 0 0.371658 0.182493 1.389773 3 6 0 0.371658 -1.161483 1.069966 4 6 0 0.371658 -1.161483 -1.069966 5 6 0 0.371658 0.182493 -1.389773 6 6 0 -0.691872 1.004197 -1.069956 7 1 0 -1.686376 0.598957 1.096164 8 1 0 -0.630700 2.056492 1.275548 9 1 0 1.324524 0.650488 1.567654 10 1 0 -0.557338 -1.700286 1.095941 11 1 0 1.241223 -1.756888 1.276579 12 1 0 1.241223 -1.756888 -1.276579 13 1 0 -0.557338 -1.700286 -1.095941 14 1 0 1.324524 0.650488 -1.567654 15 1 0 -0.630700 2.056492 -1.275548 16 1 0 -1.686376 0.598957 -1.096164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348955 3.7587355 2.3802460 ********************************************************************** 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") 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') (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 -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29210 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63301 0.84105 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00491 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25683 1.25790 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40838 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47399 1.61233 1.78582 Alpha virt. eigenvalues -- 1.84860 1.86662 1.97383 2.11083 2.63444 Alpha virt. eigenvalues -- 2.69594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342195 0.439282 -0.105835 -0.020013 -0.033002 0.081091 2 C 0.439282 5.281985 0.439209 -0.032995 -0.086038 -0.033002 3 C -0.105835 0.439209 5.342095 0.081208 -0.032995 -0.020013 4 C -0.020013 -0.032995 0.081208 5.342095 0.439209 -0.105835 5 C -0.033002 -0.086038 -0.032995 0.439209 5.281985 0.439282 6 C 0.081091 -0.033002 -0.020013 -0.105835 0.439282 5.342195 7 H 0.395202 -0.054284 0.000912 0.000331 -0.000076 -0.016280 8 H 0.392446 -0.044216 0.003246 0.000120 0.000419 -0.009505 9 H -0.043435 0.407741 -0.043426 0.000471 -0.000295 0.000475 10 H 0.000912 -0.054338 0.395198 -0.016301 -0.000075 0.000333 11 H 0.003245 -0.044186 0.392448 -0.009488 0.000416 0.000121 12 H 0.000121 0.000416 -0.009488 0.392448 -0.044186 0.003245 13 H 0.000333 -0.000075 -0.016301 0.395198 -0.054338 0.000912 14 H 0.000475 -0.000295 0.000471 -0.043426 0.407741 -0.043435 15 H -0.009505 0.000419 0.000120 0.003246 -0.044216 0.392446 16 H -0.016280 -0.000076 0.000331 0.000912 -0.054284 0.395202 7 8 9 10 11 12 1 C 0.395202 0.392446 -0.043435 0.000912 0.003245 0.000121 2 C -0.054284 -0.044216 0.407741 -0.054338 -0.044186 0.000416 3 C 0.000912 0.003246 -0.043426 0.395198 0.392448 -0.009488 4 C 0.000331 0.000120 0.000471 -0.016301 -0.009488 0.392448 5 C -0.000076 0.000419 -0.000295 -0.000075 0.000416 -0.044186 6 C -0.016280 -0.009505 0.000475 0.000333 0.000121 0.003245 7 H 0.477362 -0.023482 0.002371 0.001744 -0.000029 -0.000004 8 H -0.023482 0.468325 -0.002365 -0.000029 -0.000059 -0.000001 9 H 0.002371 -0.002365 0.469659 0.002373 -0.002365 -0.000007 10 H 0.001744 -0.000029 0.002373 0.477491 -0.023494 0.000227 11 H -0.000029 -0.000059 -0.002365 -0.023494 0.468323 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468323 13 H -0.000069 -0.000004 -0.000006 -0.001578 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002365 15 H 0.000226 -0.000082 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000226 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000475 -0.009505 -0.016280 2 C -0.000075 -0.000295 0.000419 -0.000076 3 C -0.016301 0.000471 0.000120 0.000331 4 C 0.395198 -0.043426 0.003246 0.000912 5 C -0.054338 0.407741 -0.044216 -0.054284 6 C 0.000912 -0.043435 0.392446 0.395202 7 H -0.000069 -0.000006 0.000226 -0.001577 8 H -0.000004 -0.000007 -0.000082 0.000226 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001578 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023494 -0.002365 -0.000059 -0.000029 13 H 0.477491 0.002373 -0.000029 0.001744 14 H 0.002373 0.469659 -0.002365 0.002371 15 H -0.000029 -0.002365 0.468325 -0.023482 16 H 0.001744 0.002371 -0.023482 0.477362 Mulliken charges: 1 1 C -0.427231 2 C -0.219547 3 C -0.427180 4 C -0.427180 5 C -0.219547 6 C -0.427231 7 H 0.217659 8 H 0.214966 9 H 0.208781 10 H 0.217617 11 H 0.214934 12 H 0.214934 13 H 0.217617 14 H 0.208781 15 H 0.214966 16 H 0.217659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010765 3 C 0.005371 4 C 0.005371 5 C -0.010765 6 C 0.005394 Electronic spatial extent (au): = 587.7952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7973 ZZ= -44.8224 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8331 YY= 3.0960 ZZ= -5.9291 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2843 YYY= 1.3944 ZZZ= 0.0000 XYY= 0.2881 XXY= -1.3867 XXZ= 0.0000 XZZ= 2.0267 YZZ= 0.9848 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5738 YYYY= -267.2362 ZZZZ= -435.1664 XXXY= 44.7606 XXXZ= 0.0000 YYYX= 41.7282 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2787 XXZZ= -83.8515 YYZZ= -108.6158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0156 N-N= 2.288300872686D+02 E-N=-9.960053879058D+02 KE= 2.312129326999D+02 Symmetry A' KE= 1.154362619077D+02 Symmetry A" KE= 1.157766707923D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP63|FTS|RHF|3-21G|C6H10|AM1410|27-Nov-201 3|0||# opt=qst2 freq hf/3-21g geom=connectivity||app new||0,1|C,0.5233 375797,0.2248024407,-2.7400286001|C,0.7986255549,-0.7436035078,-1.7939 926482|C,0.9084073596,-0.4358589484,-0.4516855105|C,-1.0610086525,0.21 96187563,0.0689485425|C,-1.7594373253,0.1077926293,-1.1177441375|C,-1. 4460594546,0.880273829,-2.2193995641|H,0.9181471429,1.2139161595,-2.59 95883498|H,0.3808380635,-0.0598711766,-3.7656941684|H,0.583192822,-1.7 659273997,-2.0529474108|H,1.3267704498,0.5126599897,-0.1700801225|H,1. 0600024553,-1.2227701008,0.2632468873|H,-1.2897129209,-0.4407179432,0. 8844167326|H,-0.6904559052,1.1840503373,0.3631930542|H,-2.3022849077,- 0.8055582813,-1.2901436375|H,-1.9669784455,0.7215489839,-3.1450263068| H,-1.0994900538,1.8854432469,-2.0662065631||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-231.6028023|RMSD=7.402e-009|RMSF=3.639e-005|Dipole=0.022 2162,0.0569029,0.0123971|Quadrupole=-3.4125791,1.4629286,1.9496505,1.8 050961,1.493204,-0.5634462|PG=CS [X(C6H10)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 15:14:37 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" ------- app new ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5233375797,0.2248024407,-2.7400286001 C,0,0.7986255549,-0.7436035078,-1.7939926482 C,0,0.9084073596,-0.4358589484,-0.4516855105 C,0,-1.0610086525,0.2196187563,0.0689485425 C,0,-1.7594373253,0.1077926293,-1.1177441375 C,0,-1.4460594546,0.880273829,-2.2193995641 H,0,0.9181471429,1.2139161595,-2.5995883498 H,0,0.3808380635,-0.0598711766,-3.7656941684 H,0,0.583192822,-1.7659273997,-2.0529474108 H,0,1.3267704498,0.5126599897,-0.1700801225 H,0,1.0600024553,-1.2227701008,0.2632468873 H,0,-1.2897129209,-0.4407179432,0.8844167326 H,0,-0.6904559052,1.1840503373,0.3631930542 H,0,-2.3022849077,-0.8055582813,-1.2901436375 H,0,-1.9669784455,0.7215489839,-3.1450263068 H,0,-1.0994900538,1.8854432469,-2.0662065631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3853 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8604 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6456 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.398 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0367 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6709 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4608 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4664 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3849 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8383 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6577 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3855 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0922 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6762 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3849 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0922 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3855 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6577 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8383 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6762 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6709 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4664 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4608 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3853 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0367 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.398 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6456 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8604 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6897 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.761 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 93.8862 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.4333 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -166.9195 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -175.9751 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -17.3279 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -124.3634 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 120.1397 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.1397 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.4969 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.3634 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.4969 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7608 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -34.4111 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 176.0496 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -93.8852 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 166.9428 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 17.4036 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 124.4001 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -120.113 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 120.113 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -115.4869 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.4001 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 115.4869 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7608 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.8852 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -176.0496 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -17.4036 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 34.4111 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -166.9428 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.761 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 175.9751 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -34.4333 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8862 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 17.3279 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 166.9195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523338 0.224802 -2.740029 2 6 0 0.798626 -0.743604 -1.793993 3 6 0 0.908407 -0.435859 -0.451686 4 6 0 -1.061009 0.219619 0.068949 5 6 0 -1.759437 0.107793 -1.117744 6 6 0 -1.446059 0.880274 -2.219400 7 1 0 0.918147 1.213916 -2.599588 8 1 0 0.380838 -0.059871 -3.765694 9 1 0 0.583193 -1.765927 -2.052947 10 1 0 1.326770 0.512660 -0.170080 11 1 0 1.060002 -1.222770 0.263247 12 1 0 -1.289713 -0.440718 0.884417 13 1 0 -0.690456 1.184050 0.363193 14 1 0 -2.302285 -0.805558 -1.290144 15 1 0 -1.966978 0.721549 -3.145026 16 1 0 -1.099490 1.885443 -2.066207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.412730 1.381502 0.000000 4 C 3.224986 2.802960 2.139932 0.000000 5 C 2.802955 2.779545 2.802960 1.381502 0.000000 6 C 2.139912 2.802955 3.224986 2.412730 1.381513 7 H 1.074218 2.120178 2.708383 3.467964 3.254048 8 H 1.073934 2.128296 3.376737 4.106278 3.408890 9 H 2.106815 1.076390 2.106866 3.338897 3.142188 10 H 2.707952 2.119959 1.074252 2.417539 3.253715 11 H 3.376853 2.128416 1.073936 2.572339 3.409806 12 H 4.106906 3.409806 2.572339 1.073936 2.128416 13 H 3.467483 3.253715 2.417539 1.074252 2.119959 14 H 3.338855 3.142188 3.338897 2.106866 1.076390 15 H 2.571469 3.408890 4.106278 3.376737 2.128296 16 H 2.417712 3.254048 3.467964 2.708383 2.120178 6 7 8 9 10 6 C 0.000000 7 H 2.417712 0.000000 8 H 2.571469 1.808601 0.000000 9 H 3.338855 3.048029 2.425918 0.000000 10 H 3.467483 2.561492 3.761784 3.047960 0.000000 11 H 4.106906 3.762099 4.248054 2.426339 1.808495 12 H 3.376853 4.444182 4.955736 3.727206 2.977730 13 H 2.707952 3.371434 4.443278 4.020234 2.191882 14 H 2.106815 4.020461 3.726063 3.135309 4.020234 15 H 1.073934 2.977227 2.551096 3.726063 4.443278 16 H 1.074218 2.192329 2.977227 4.020461 3.371434 11 12 13 14 15 11 H 0.000000 12 H 2.553159 0.000000 13 H 2.977730 1.808495 0.000000 14 H 3.727206 2.426339 3.047960 0.000000 15 H 4.955736 4.248054 3.761784 2.425918 0.000000 16 H 4.444182 3.762099 2.561492 3.048029 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691872 1.004197 1.069956 2 6 0 0.371658 0.182493 1.389773 3 6 0 0.371658 -1.161483 1.069966 4 6 0 0.371658 -1.161483 -1.069966 5 6 0 0.371658 0.182493 -1.389773 6 6 0 -0.691872 1.004197 -1.069956 7 1 0 -1.686376 0.598957 1.096164 8 1 0 -0.630700 2.056492 1.275548 9 1 0 1.324524 0.650488 1.567654 10 1 0 -0.557338 -1.700286 1.095941 11 1 0 1.241223 -1.756888 1.276579 12 1 0 1.241223 -1.756888 -1.276579 13 1 0 -0.557338 -1.700286 -1.095941 14 1 0 1.324524 0.650488 -1.567654 15 1 0 -0.630700 2.056492 -1.275548 16 1 0 -1.686376 0.598957 -1.096164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348955 3.7587355 2.3802460 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300872686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_app_TS_wed1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602802282 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.62D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-14 6.40D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.44D-03 1.25D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.70D-05 1.24D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.10D-07 1.51D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.25D-09 1.96D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.65D-11 1.33D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.55D-13 1.13D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.96D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 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") 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') (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 -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29210 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63301 0.84105 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00491 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25683 1.25790 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40838 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47399 1.61233 1.78582 Alpha virt. eigenvalues -- 1.84860 1.86662 1.97383 2.11083 2.63444 Alpha virt. eigenvalues -- 2.69594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342195 0.439282 -0.105835 -0.020013 -0.033002 0.081091 2 C 0.439282 5.281985 0.439209 -0.032995 -0.086038 -0.033002 3 C -0.105835 0.439209 5.342095 0.081208 -0.032995 -0.020013 4 C -0.020013 -0.032995 0.081208 5.342095 0.439209 -0.105835 5 C -0.033002 -0.086038 -0.032995 0.439209 5.281985 0.439282 6 C 0.081091 -0.033002 -0.020013 -0.105835 0.439282 5.342195 7 H 0.395202 -0.054284 0.000912 0.000331 -0.000076 -0.016280 8 H 0.392446 -0.044216 0.003246 0.000120 0.000419 -0.009505 9 H -0.043435 0.407741 -0.043426 0.000471 -0.000295 0.000475 10 H 0.000912 -0.054338 0.395198 -0.016301 -0.000075 0.000333 11 H 0.003245 -0.044186 0.392448 -0.009488 0.000416 0.000121 12 H 0.000121 0.000416 -0.009488 0.392448 -0.044186 0.003245 13 H 0.000333 -0.000075 -0.016301 0.395198 -0.054338 0.000912 14 H 0.000475 -0.000295 0.000471 -0.043426 0.407741 -0.043435 15 H -0.009505 0.000419 0.000120 0.003246 -0.044216 0.392446 16 H -0.016280 -0.000076 0.000331 0.000912 -0.054284 0.395202 7 8 9 10 11 12 1 C 0.395202 0.392446 -0.043435 0.000912 0.003245 0.000121 2 C -0.054284 -0.044216 0.407741 -0.054338 -0.044186 0.000416 3 C 0.000912 0.003246 -0.043426 0.395198 0.392448 -0.009488 4 C 0.000331 0.000120 0.000471 -0.016301 -0.009488 0.392448 5 C -0.000076 0.000419 -0.000295 -0.000075 0.000416 -0.044186 6 C -0.016280 -0.009505 0.000475 0.000333 0.000121 0.003245 7 H 0.477362 -0.023482 0.002371 0.001744 -0.000029 -0.000004 8 H -0.023482 0.468325 -0.002365 -0.000029 -0.000059 -0.000001 9 H 0.002371 -0.002365 0.469659 0.002373 -0.002365 -0.000007 10 H 0.001744 -0.000029 0.002373 0.477491 -0.023494 0.000227 11 H -0.000029 -0.000059 -0.002365 -0.023494 0.468323 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468323 13 H -0.000069 -0.000004 -0.000006 -0.001578 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002365 15 H 0.000226 -0.000082 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000226 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000475 -0.009505 -0.016280 2 C -0.000075 -0.000295 0.000419 -0.000076 3 C -0.016301 0.000471 0.000120 0.000331 4 C 0.395198 -0.043426 0.003246 0.000912 5 C -0.054338 0.407741 -0.044216 -0.054284 6 C 0.000912 -0.043435 0.392446 0.395202 7 H -0.000069 -0.000006 0.000226 -0.001577 8 H -0.000004 -0.000007 -0.000082 0.000226 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001578 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023494 -0.002365 -0.000059 -0.000029 13 H 0.477491 0.002373 -0.000029 0.001744 14 H 0.002373 0.469659 -0.002365 0.002371 15 H -0.000029 -0.002365 0.468325 -0.023482 16 H 0.001744 0.002371 -0.023482 0.477362 Mulliken charges: 1 1 C -0.427231 2 C -0.219547 3 C -0.427180 4 C -0.427180 5 C -0.219547 6 C -0.427231 7 H 0.217659 8 H 0.214966 9 H 0.208781 10 H 0.217617 11 H 0.214934 12 H 0.214934 13 H 0.217617 14 H 0.208781 15 H 0.214966 16 H 0.217659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010765 3 C 0.005371 4 C 0.005371 5 C -0.010765 6 C 0.005394 APT charges: 1 1 C 0.064232 2 C -0.168827 3 C 0.064402 4 C 0.064402 5 C -0.168827 6 C 0.064232 7 H 0.003731 8 H 0.004970 9 H 0.022928 10 H 0.003651 11 H 0.004912 12 H 0.004912 13 H 0.003651 14 H 0.022928 15 H 0.004970 16 H 0.003731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072933 2 C -0.145899 3 C 0.072965 4 C 0.072965 5 C -0.145899 6 C 0.072933 Electronic spatial extent (au): = 587.7952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7973 ZZ= -44.8224 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8331 YY= 3.0960 ZZ= -5.9291 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2843 YYY= 1.3944 ZZZ= 0.0000 XYY= 0.2881 XXY= -1.3867 XXZ= 0.0000 XZZ= 2.0267 YZZ= 0.9848 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5738 YYYY= -267.2362 ZZZZ= -435.1664 XXXY= 44.7606 XXXZ= 0.0000 YYYX= 41.7282 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2787 XXZZ= -83.8515 YYZZ= -108.6158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0156 N-N= 2.288300872686D+02 E-N=-9.960053879292D+02 KE= 2.312129327068D+02 Symmetry A' KE= 1.154362619182D+02 Symmetry A" KE= 1.157766707885D+02 Exact polarizability: 54.977 -9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.757 -10.513 68.997 0.000 0.000 59.555 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1865 -1.4905 -0.0008 0.0005 0.0009 4.2016 Low frequencies --- 7.4264 155.3681 382.0737 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4885323 0.9940682 6.2433209 Diagonal vibrational hyperpolarizability: -4.9408411 -10.8057072 0.0000000 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 -- -840.1865 155.3681 382.0737 Red. masses -- 8.4483 2.2247 5.3923 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6133 0.0000 0.0606 Raman Activ -- 27.0377 0.1944 42.0920 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.40 0.12 0.11 0.01 0.00 0.01 0.29 2 6 -0.05 0.11 0.00 0.02 -0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 -0.03 -0.01 0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 0.03 -0.01 0.01 -0.01 -0.29 5 6 -0.05 0.11 0.00 -0.02 0.04 0.00 0.00 0.00 -0.19 6 6 0.05 -0.04 -0.40 -0.12 -0.11 0.01 0.00 0.01 -0.29 7 1 0.05 -0.04 -0.27 0.06 0.27 0.12 0.00 0.00 0.08 8 1 0.02 0.03 0.02 0.31 0.11 -0.05 -0.02 0.01 0.28 9 1 -0.02 0.05 0.00 0.08 -0.17 0.00 -0.03 -0.01 0.36 10 1 0.00 -0.07 0.27 -0.25 0.12 -0.12 0.00 0.00 0.08 11 1 -0.03 0.00 -0.02 -0.28 -0.18 0.05 0.00 -0.02 0.28 12 1 -0.03 0.00 0.02 0.28 0.18 0.05 0.00 -0.02 -0.28 13 1 0.00 -0.07 -0.27 0.25 -0.12 -0.12 0.00 0.00 -0.08 14 1 -0.02 0.05 0.00 -0.08 0.17 0.00 -0.03 -0.01 -0.36 15 1 0.02 0.03 -0.02 -0.31 -0.11 -0.05 -0.02 0.01 -0.28 16 1 0.05 -0.04 0.27 -0.06 -0.27 0.12 0.00 0.00 -0.08 4 5 6 A" A" A' Frequencies -- 395.2650 442.0006 459.3947 Red. masses -- 4.5464 2.1411 2.1543 Frc consts -- 0.4185 0.2464 0.2679 IR Inten -- 0.0000 12.1967 0.0036 Raman Activ -- 21.0860 18.1838 1.7879 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.13 0.21 0.08 0.04 -0.08 0.02 0.06 -0.07 2 6 -0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 -0.05 0.14 3 6 -0.03 0.17 -0.21 0.08 0.04 -0.08 0.07 -0.02 -0.07 4 6 0.03 -0.17 -0.21 -0.08 -0.04 -0.08 0.07 -0.02 0.07 5 6 0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 -0.05 -0.14 6 6 0.11 -0.13 0.21 -0.08 -0.04 -0.08 0.02 0.06 0.07 7 1 -0.11 0.13 0.22 0.05 0.10 -0.24 -0.04 0.21 -0.18 8 1 -0.10 0.12 0.23 0.08 0.04 -0.04 0.13 0.04 0.03 9 1 -0.07 0.15 0.00 -0.06 -0.03 0.54 -0.16 -0.08 0.47 10 1 -0.04 0.17 -0.22 0.11 -0.02 -0.24 0.14 -0.16 -0.18 11 1 -0.04 0.16 -0.23 0.08 0.04 -0.04 0.11 0.08 0.03 12 1 0.04 -0.16 -0.23 -0.08 -0.04 -0.04 0.11 0.08 -0.03 13 1 0.04 -0.17 -0.22 -0.11 0.02 -0.24 0.14 -0.16 0.18 14 1 0.07 -0.15 0.00 0.06 0.03 0.54 -0.16 -0.08 -0.47 15 1 0.10 -0.12 0.23 -0.08 -0.04 -0.04 0.13 0.04 -0.03 16 1 0.11 -0.13 0.22 -0.05 -0.10 -0.24 -0.04 0.21 0.18 7 8 9 A" A' A' Frequencies -- 459.8490 494.2946 858.5483 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7762 0.0417 0.1389 Raman Activ -- 0.6409 8.2082 5.1450 Depolar (P) -- 0.7500 0.1988 0.7302 Depolar (U) -- 0.8571 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 0.02 -0.08 -0.05 0.00 -0.04 0.00 2 6 0.11 0.05 0.03 0.07 0.04 0.10 0.00 0.00 0.13 3 6 -0.06 0.07 -0.01 -0.05 0.07 -0.05 -0.03 0.03 0.00 4 6 0.06 -0.07 -0.01 -0.05 0.07 0.05 -0.03 0.03 0.00 5 6 -0.11 -0.05 0.03 0.07 0.04 -0.10 0.00 0.00 -0.13 6 6 -0.01 0.09 -0.02 0.02 -0.08 0.05 0.00 -0.04 0.00 7 1 0.12 -0.35 -0.09 0.11 -0.30 -0.12 -0.04 0.07 0.22 8 1 -0.27 -0.09 0.03 -0.24 -0.08 0.01 0.13 0.03 -0.37 9 1 0.09 0.04 0.13 0.04 0.02 0.31 0.06 0.03 -0.23 10 1 -0.20 0.30 -0.09 -0.17 0.27 -0.12 0.03 -0.07 0.20 11 1 -0.23 -0.16 0.03 -0.21 -0.14 0.01 0.10 0.08 -0.39 12 1 0.23 0.16 0.03 -0.21 -0.14 -0.01 0.10 0.08 0.39 13 1 0.20 -0.30 -0.09 -0.17 0.27 0.12 0.03 -0.07 -0.20 14 1 -0.09 -0.04 0.13 0.04 0.02 -0.31 0.06 0.03 0.23 15 1 0.27 0.09 0.03 -0.24 -0.08 -0.01 0.13 0.03 0.37 16 1 -0.12 0.35 -0.09 0.11 -0.30 0.12 -0.04 0.07 -0.22 10 11 12 A' A" A' Frequencies -- 865.3493 872.1604 886.0983 Red. masses -- 1.2609 1.4578 1.0880 Frc consts -- 0.5563 0.6533 0.5033 IR Inten -- 15.7761 71.8153 7.4805 Raman Activ -- 1.1292 6.2393 0.6320 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 -0.01 -0.03 -0.03 -0.02 -0.03 0.01 2 6 -0.03 0.06 0.00 0.00 0.00 0.13 -0.01 0.01 0.00 3 6 -0.02 -0.04 0.04 -0.03 0.02 -0.03 0.04 0.00 -0.01 4 6 -0.02 -0.04 -0.04 0.03 -0.02 -0.03 0.04 0.00 0.01 5 6 -0.03 0.06 0.00 0.00 0.00 0.13 -0.01 0.01 0.00 6 6 0.04 -0.01 0.04 0.01 0.03 -0.03 -0.02 -0.03 -0.01 7 1 0.08 -0.09 -0.37 -0.02 0.01 0.12 -0.09 0.15 0.18 8 1 -0.06 0.04 -0.30 0.03 0.03 -0.38 0.21 0.03 -0.37 9 1 -0.03 0.06 -0.01 0.08 0.04 -0.39 -0.04 0.08 0.00 10 1 0.03 -0.12 0.38 -0.01 -0.02 0.12 -0.07 0.17 -0.18 11 1 0.01 0.08 0.28 0.04 0.01 -0.38 -0.15 -0.15 0.37 12 1 0.01 0.08 -0.28 -0.04 -0.01 -0.38 -0.15 -0.15 -0.37 13 1 0.03 -0.12 -0.38 0.01 0.02 0.12 -0.07 0.17 0.18 14 1 -0.03 0.06 0.01 -0.08 -0.04 -0.39 -0.04 0.08 0.00 15 1 -0.06 0.04 0.30 -0.03 -0.03 -0.38 0.21 0.03 0.37 16 1 0.08 -0.09 0.37 0.02 -0.01 0.12 -0.09 0.15 -0.18 13 14 15 A" A" A' Frequencies -- 981.2154 1085.1720 1105.7684 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6410 Raman Activ -- 0.7759 3.8300 7.1591 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0918 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 -0.02 -0.02 -0.01 0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.11 3 6 -0.07 0.00 0.00 0.03 0.00 0.01 -0.05 0.09 0.04 4 6 0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.11 6 6 -0.05 -0.05 0.00 0.02 0.02 -0.01 0.04 -0.10 -0.04 7 1 0.13 -0.16 -0.27 -0.12 0.23 -0.24 -0.02 0.07 -0.09 8 1 -0.22 0.02 0.27 0.20 -0.07 0.25 0.30 -0.08 -0.18 9 1 0.06 -0.13 0.00 -0.09 0.17 0.00 -0.10 -0.05 0.41 10 1 0.05 -0.20 0.27 -0.11 0.23 0.24 0.04 -0.06 -0.09 11 1 0.12 0.18 -0.27 -0.06 -0.20 -0.25 0.12 0.29 -0.18 12 1 -0.12 -0.18 -0.27 0.06 0.20 -0.25 0.12 0.29 0.18 13 1 -0.05 0.20 0.27 0.11 -0.23 0.24 0.04 -0.06 0.09 14 1 -0.06 0.13 0.00 0.09 -0.17 0.00 -0.10 -0.05 -0.41 15 1 0.22 -0.02 0.27 -0.20 0.07 0.25 0.30 -0.08 0.18 16 1 -0.13 0.16 -0.27 0.12 -0.23 -0.24 -0.02 0.07 0.09 16 17 18 A' A" A' Frequencies -- 1119.2482 1131.0217 1160.6476 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9995 IR Inten -- 0.2039 26.3879 0.1533 Raman Activ -- 0.0001 0.1121 19.3043 Depolar (P) -- 0.7331 0.7500 0.3200 Depolar (U) -- 0.8460 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.05 0.13 0.01 0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 0.03 0.01 0.03 -0.02 -0.01 0.03 3 6 0.04 0.00 0.01 0.07 -0.12 0.01 -0.02 0.06 -0.03 4 6 0.04 0.00 -0.01 -0.07 0.12 0.01 -0.02 0.06 0.03 5 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.02 -0.01 -0.03 6 6 -0.02 -0.03 0.01 0.05 -0.13 0.01 0.03 -0.05 0.03 7 1 -0.12 0.22 -0.25 0.03 -0.08 -0.17 0.00 0.03 0.24 8 1 0.21 -0.08 0.19 -0.38 0.17 -0.05 0.18 -0.14 0.36 9 1 -0.12 0.24 0.00 0.07 0.03 -0.18 0.00 0.00 -0.13 10 1 -0.10 0.23 0.25 -0.05 0.07 -0.17 0.02 -0.02 0.24 11 1 -0.07 -0.22 -0.19 -0.10 -0.40 -0.05 0.00 0.22 0.36 12 1 -0.07 -0.22 0.19 0.10 0.40 -0.05 0.00 0.22 -0.36 13 1 -0.10 0.23 -0.25 0.05 -0.07 -0.17 0.02 -0.02 -0.24 14 1 -0.12 0.24 0.00 -0.07 -0.03 -0.18 0.00 0.00 0.13 15 1 0.21 -0.08 -0.19 0.38 -0.17 -0.05 0.18 -0.14 -0.36 16 1 -0.12 0.22 0.25 -0.03 0.08 -0.17 0.00 0.03 -0.24 19 20 21 A" A' A" Frequencies -- 1162.5420 1188.1522 1198.1548 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0136 1.0458 IR Inten -- 31.5815 0.0000 0.0003 Raman Activ -- 2.9815 5.4077 6.9319 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 -0.02 0.06 0.05 0.02 -0.03 -0.01 0.01 0.00 3 6 0.02 0.03 -0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 -0.03 -0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 0.02 0.06 0.05 0.02 0.03 0.01 -0.01 0.00 6 6 -0.03 0.00 -0.03 -0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.04 -0.01 -0.09 -0.03 0.01 0.38 0.01 -0.02 0.36 8 1 0.01 -0.07 0.35 -0.04 0.04 -0.03 -0.01 -0.06 0.33 9 1 0.05 0.02 -0.46 -0.02 -0.01 0.44 -0.01 0.01 0.00 10 1 0.02 0.03 -0.09 -0.01 -0.03 0.38 0.01 -0.02 -0.36 11 1 -0.05 0.05 0.35 0.00 -0.06 -0.03 0.06 -0.03 -0.33 12 1 0.05 -0.05 0.35 0.00 -0.06 0.03 -0.06 0.03 -0.33 13 1 -0.02 -0.03 -0.09 -0.01 -0.03 -0.38 -0.01 0.02 -0.36 14 1 -0.05 -0.02 -0.46 -0.02 -0.01 -0.44 0.01 -0.01 0.00 15 1 -0.01 0.07 0.35 -0.04 0.04 0.03 0.01 0.06 0.33 16 1 -0.04 0.01 -0.09 -0.03 0.01 -0.38 -0.01 0.02 0.36 22 23 24 A" A' A" Frequencies -- 1218.4647 1396.3257 1403.0663 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6645 2.4275 IR Inten -- 20.4027 3.5299 2.1038 Raman Activ -- 3.2368 7.0405 2.6152 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 0.07 -0.02 -0.02 0.09 0.02 0.03 2 6 0.00 0.00 -0.02 -0.04 0.09 0.00 -0.15 -0.07 -0.04 3 6 -0.01 0.03 0.07 -0.03 -0.06 0.02 0.07 0.06 0.03 4 6 0.01 -0.03 0.07 -0.03 -0.06 -0.02 -0.07 -0.06 0.03 5 6 0.00 0.00 -0.02 -0.04 0.09 0.00 0.15 0.07 -0.04 6 6 -0.02 0.03 0.07 0.07 -0.02 0.02 -0.09 -0.02 0.03 7 1 -0.02 0.06 -0.45 0.13 -0.15 0.23 0.24 -0.34 0.06 8 1 0.11 0.00 -0.13 0.09 -0.05 0.11 -0.06 0.05 -0.15 9 1 0.02 0.01 -0.14 -0.22 0.45 0.00 -0.16 -0.08 -0.04 10 1 0.03 -0.05 -0.45 0.04 -0.20 -0.23 -0.12 0.40 0.06 11 1 0.06 0.09 -0.13 -0.01 -0.10 -0.11 0.00 -0.08 -0.15 12 1 -0.06 -0.09 -0.13 -0.01 -0.10 0.11 0.00 0.08 -0.15 13 1 -0.03 0.05 -0.45 0.04 -0.20 0.23 0.12 -0.40 0.06 14 1 -0.02 -0.01 -0.14 -0.22 0.45 0.00 0.16 0.08 -0.04 15 1 -0.11 0.00 -0.13 0.09 -0.05 -0.11 0.06 -0.05 -0.15 16 1 0.02 -0.06 -0.45 0.13 -0.15 -0.23 -0.24 0.34 0.06 25 26 27 A' A" A' Frequencies -- 1417.6434 1423.3621 1582.9079 Red. masses -- 1.8756 1.3473 1.3356 Frc consts -- 2.2209 1.6082 1.9717 IR Inten -- 0.1047 0.0000 10.4135 Raman Activ -- 9.9330 8.8681 0.0167 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0951 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.01 0.07 -0.01 0.02 -0.02 -0.02 -0.02 2 6 0.14 0.07 0.03 -0.03 0.06 0.00 -0.05 0.10 0.00 3 6 -0.07 -0.05 -0.01 -0.03 -0.06 -0.02 0.03 0.01 0.02 4 6 -0.07 -0.05 0.01 0.03 0.06 -0.02 0.03 0.01 -0.02 5 6 0.14 0.07 -0.03 0.03 -0.06 0.00 -0.05 0.10 0.00 6 6 -0.08 -0.03 0.01 -0.07 0.01 0.02 -0.02 -0.02 0.02 7 1 -0.22 0.32 -0.20 0.13 -0.15 0.02 0.04 -0.15 -0.01 8 1 0.09 -0.05 0.10 0.08 -0.02 -0.01 0.30 -0.06 0.08 9 1 0.15 0.07 0.02 -0.27 0.56 0.00 0.22 -0.44 0.00 10 1 0.12 -0.38 -0.20 0.04 -0.20 -0.02 0.09 -0.12 0.01 11 1 0.02 0.10 0.10 -0.04 -0.07 0.01 -0.13 -0.27 -0.08 12 1 0.02 0.10 -0.10 0.04 0.07 0.01 -0.13 -0.27 0.08 13 1 0.12 -0.38 0.20 -0.04 0.20 -0.02 0.09 -0.12 -0.01 14 1 0.15 0.07 -0.02 0.27 -0.56 0.00 0.22 -0.44 0.00 15 1 0.09 -0.05 -0.10 -0.08 0.02 -0.01 0.30 -0.06 -0.08 16 1 -0.22 0.32 0.20 -0.13 0.15 0.02 0.04 -0.15 0.01 28 29 30 A" A" A' Frequencies -- 1599.6967 1671.4168 1686.9679 Red. masses -- 1.1986 1.2689 1.4799 Frc consts -- 1.8071 2.0886 2.4814 IR Inten -- 0.0000 0.5769 0.7335 Raman Activ -- 9.3489 3.5414 22.3956 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.06 -0.04 0.01 -0.07 0.07 0.01 2 6 0.04 -0.08 0.00 -0.02 -0.01 -0.02 0.05 -0.08 0.01 3 6 -0.02 -0.02 0.00 0.01 0.07 0.01 -0.01 0.05 -0.02 4 6 0.02 0.02 0.00 -0.01 -0.07 0.01 -0.01 0.05 0.02 5 6 -0.04 0.08 0.00 0.02 0.01 -0.02 0.05 -0.08 -0.01 6 6 -0.03 0.00 0.00 -0.06 0.04 0.01 -0.07 0.07 -0.01 7 1 -0.08 0.25 0.05 -0.08 0.31 0.04 0.12 -0.41 -0.11 8 1 -0.36 0.04 -0.03 -0.37 -0.01 -0.03 0.38 0.05 -0.05 9 1 -0.13 0.26 0.00 -0.03 -0.02 0.00 -0.09 0.21 0.00 10 1 -0.15 0.22 -0.05 0.20 -0.26 0.04 0.13 -0.19 0.07 11 1 0.19 0.31 0.03 -0.23 -0.29 -0.03 -0.13 -0.09 0.06 12 1 -0.19 -0.31 0.03 0.23 0.29 -0.03 -0.13 -0.09 -0.06 13 1 0.15 -0.22 -0.05 -0.20 0.26 0.04 0.13 -0.19 -0.07 14 1 0.13 -0.26 0.00 0.03 0.02 0.00 -0.09 0.21 0.00 15 1 0.36 -0.04 -0.03 0.37 0.01 -0.03 0.38 0.05 0.05 16 1 0.08 -0.25 0.05 0.08 -0.31 0.04 0.12 -0.41 0.11 31 32 33 A' A" A" Frequencies -- 1687.1601 1747.3487 3301.9325 Red. masses -- 1.2579 2.8508 1.0713 Frc consts -- 2.1097 5.1283 6.8819 IR Inten -- 7.8049 0.0000 0.4832 Raman Activ -- 11.5742 22.2081 20.8690 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.09 -0.10 0.02 -0.01 0.01 0.00 2 6 -0.01 -0.03 -0.02 -0.10 0.20 0.00 -0.04 -0.02 -0.01 3 6 0.00 0.09 0.00 0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.09 0.00 -0.02 0.13 -0.02 0.00 0.02 0.00 5 6 -0.01 -0.03 0.02 0.10 -0.20 0.00 0.04 0.02 -0.01 6 6 0.04 -0.02 -0.01 -0.09 0.10 0.02 0.01 -0.01 0.00 7 1 -0.06 0.22 0.04 -0.07 0.30 0.01 0.15 0.07 0.00 8 1 -0.28 0.01 -0.03 -0.18 -0.09 0.01 -0.02 -0.24 -0.04 9 1 -0.06 0.04 0.00 0.17 -0.34 0.00 0.48 0.24 0.09 10 1 0.24 -0.32 0.09 -0.20 0.24 -0.02 0.17 0.10 0.00 11 1 -0.27 -0.32 0.00 0.18 0.09 -0.01 -0.22 0.14 -0.05 12 1 -0.27 -0.32 0.00 -0.18 -0.09 -0.01 0.22 -0.14 -0.05 13 1 0.24 -0.32 -0.09 0.20 -0.24 -0.02 -0.17 -0.10 0.00 14 1 -0.06 0.04 0.00 -0.17 0.34 0.00 -0.48 -0.24 0.09 15 1 -0.28 0.01 0.03 0.18 0.09 0.01 0.02 0.24 -0.04 16 1 -0.06 0.22 -0.04 0.07 -0.30 0.01 -0.15 -0.07 0.00 34 35 36 A" A' A" Frequencies -- 3302.9174 3307.1738 3308.9651 Red. masses -- 1.0590 1.0817 1.0750 Frc consts -- 6.8067 6.9704 6.9346 IR Inten -- 0.0134 27.4002 30.9887 Raman Activ -- 26.9809 77.9419 2.0265 Depolar (P) -- 0.7500 0.6981 0.7500 Depolar (U) -- 0.8571 0.8222 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 2 6 0.00 -0.01 0.00 -0.05 -0.02 -0.01 0.03 0.02 0.01 3 6 0.01 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 4 6 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 5 6 0.00 0.01 0.00 -0.05 -0.02 0.01 -0.03 -0.02 0.01 6 6 0.03 -0.01 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 7 1 0.36 0.15 0.00 0.05 0.02 0.00 0.33 0.14 0.00 8 1 -0.03 -0.31 -0.05 -0.01 -0.17 -0.03 -0.02 -0.20 -0.03 9 1 0.02 0.01 0.00 0.58 0.28 0.11 -0.36 -0.18 -0.07 10 1 -0.34 -0.19 0.00 0.05 0.03 0.00 0.30 0.17 0.00 11 1 0.25 -0.16 0.05 -0.15 0.10 -0.03 -0.16 0.11 -0.03 12 1 -0.25 0.16 0.05 -0.15 0.10 0.03 0.16 -0.11 -0.03 13 1 0.34 0.19 0.00 0.05 0.03 0.00 -0.30 -0.17 0.00 14 1 -0.02 -0.01 0.00 0.58 0.28 -0.11 0.36 0.18 -0.07 15 1 0.03 0.31 -0.05 -0.01 -0.17 0.03 0.02 0.20 -0.03 16 1 -0.36 -0.15 0.00 0.05 0.02 0.00 -0.33 -0.14 0.00 37 38 39 A' A' A" Frequencies -- 3317.5486 3324.6681 3379.8059 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9434 1.1408 0.0012 Raman Activ -- 0.3282 361.5669 23.4672 Depolar (P) -- 0.5974 0.0783 0.7500 Depolar (U) -- 0.7480 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.03 -0.02 0.00 -0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 0.00 0.05 -0.01 0.01 4 6 0.00 -0.03 -0.01 0.00 0.03 0.00 -0.05 0.01 0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.02 0.01 0.03 -0.02 0.00 0.02 0.04 -0.01 7 1 -0.33 -0.14 0.00 -0.33 -0.14 0.00 0.28 0.11 0.00 8 1 0.03 0.33 0.06 0.02 0.31 0.06 0.02 0.38 0.07 9 1 0.00 0.00 0.00 0.20 0.10 0.04 0.00 0.00 0.00 10 1 0.32 0.18 0.00 -0.31 -0.17 0.00 -0.27 -0.16 0.00 11 1 -0.28 0.18 -0.06 0.25 -0.17 0.05 -0.32 0.23 -0.07 12 1 -0.28 0.18 0.06 0.25 -0.17 -0.05 0.32 -0.23 -0.07 13 1 0.32 0.18 0.00 -0.31 -0.17 0.00 0.27 0.16 0.00 14 1 0.00 0.00 0.00 0.20 0.10 -0.04 0.00 0.00 0.00 15 1 0.03 0.33 -0.06 0.02 0.31 -0.06 -0.02 -0.38 0.07 16 1 -0.33 -0.14 0.00 -0.33 -0.14 0.00 -0.28 -0.11 0.00 40 41 42 A" A' A' Frequencies -- 3383.9017 3396.8630 3403.6876 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5671 12.5503 40.0699 Raman Activ -- 36.0289 91.9832 97.7843 Depolar (P) -- 0.7500 0.7499 0.6047 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.03 0.04 0.01 0.03 0.04 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 -0.01 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.02 0.04 -0.01 0.03 0.04 -0.01 0.03 0.04 0.00 7 1 0.29 0.11 0.00 -0.31 -0.12 0.00 -0.32 -0.13 0.00 8 1 0.02 0.38 0.07 -0.02 -0.35 -0.07 -0.02 -0.35 -0.06 9 1 0.13 0.07 0.03 0.00 0.00 0.00 -0.11 -0.06 -0.02 10 1 0.25 0.15 0.00 0.30 0.18 0.00 -0.29 -0.17 0.00 11 1 0.30 -0.21 0.07 0.30 -0.21 0.07 -0.28 0.19 -0.06 12 1 -0.30 0.21 0.07 0.30 -0.21 -0.07 -0.28 0.19 0.06 13 1 -0.25 -0.15 0.00 0.30 0.18 0.00 -0.29 -0.17 0.00 14 1 -0.13 -0.07 0.03 0.00 0.00 0.00 -0.11 -0.06 0.02 15 1 -0.02 -0.38 0.07 -0.02 -0.35 0.07 -0.02 -0.35 0.06 16 1 -0.29 -0.11 0.00 -0.31 -0.12 0.00 -0.32 -0.13 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96754 480.14584 758.21626 X 0.00000 -0.44078 0.89762 Y 0.00000 0.89762 0.44078 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53490 3.75874 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.2 (Joules/Mol) 95.30118 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.54 549.72 568.70 635.94 660.97 (Kelvin) 661.62 711.18 1235.26 1245.04 1254.84 1274.90 1411.75 1561.32 1590.95 1610.35 1627.29 1669.91 1672.64 1709.48 1723.88 1753.10 2009.00 2018.70 2039.67 2047.90 2277.45 2301.60 2404.79 2427.17 2427.44 2514.04 4750.74 4752.16 4758.28 4760.86 4773.21 4783.45 4862.78 4868.67 4887.32 4897.14 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257887D-56 -56.588570 -130.299998 Total V=0 0.185182D+14 13.267599 30.549777 Vib (Bot) 0.647559D-69 -69.188721 -159.312918 Vib (Bot) 1 0.130303D+01 0.114955 0.264694 Vib (Bot) 2 0.472535D+00 -0.325566 -0.749644 Vib (Bot) 3 0.452486D+00 -0.344395 -0.792998 Vib (Bot) 4 0.390487D+00 -0.408393 -0.940360 Vib (Bot) 5 0.370429D+00 -0.431295 -0.993093 Vib (Bot) 6 0.369924D+00 -0.431887 -0.994457 Vib (Bot) 7 0.334180D+00 -0.476019 -1.096075 Vib (V=0) 0.464995D+01 0.667449 1.536857 Vib (V=0) 1 0.189567D+01 0.277763 0.639572 Vib (V=0) 2 0.118796D+01 0.074802 0.172238 Vib (V=0) 3 0.117435D+01 0.069796 0.160712 Vib (V=0) 4 0.113441D+01 0.054771 0.126116 Vib (V=0) 5 0.112227D+01 0.050097 0.115352 Vib (V=0) 6 0.112197D+01 0.049980 0.115084 Vib (V=0) 7 0.110140D+01 0.041943 0.096578 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134353 11.822286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047929 -0.000095031 0.000036560 2 6 0.000079936 0.000058923 -0.000022334 3 6 0.000009801 0.000013844 -0.000038948 4 6 -0.000016438 0.000022576 -0.000032012 5 6 -0.000032254 0.000096263 0.000007324 6 6 -0.000003945 -0.000109670 0.000024933 7 1 0.000004937 0.000012791 0.000012039 8 1 0.000050588 -0.000011405 -0.000000943 9 1 -0.000035950 0.000028386 0.000019368 10 1 0.000001452 -0.000000153 0.000004911 11 1 -0.000024155 -0.000020228 -0.000020879 12 1 -0.000003992 -0.000026939 -0.000026209 13 1 0.000001106 -0.000000037 0.000005003 14 1 0.000049625 -0.000000096 -0.000003254 15 1 -0.000041959 0.000019397 0.000023523 16 1 0.000009177 0.000011380 0.000010918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109670 RMS 0.000036390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089935 RMS 0.000022125 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08520 0.08741 0.10157 0.13075 0.13196 Eigenvalues --- 0.14244 0.16300 0.22102 0.38545 0.38608 Eigenvalues --- 0.38960 0.39090 0.39277 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48004 Eigenvalues --- 0.48484 0.57760 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.55525 -0.55503 0.15004 0.15004 -0.15004 R10 D42 D4 D20 D36 1 -0.15004 -0.11754 0.11754 0.11739 -0.11739 Angle between quadratic step and forces= 53.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034878 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 -0.00009 0.00000 -0.00013 -0.00013 2.61055 R2 4.04385 0.00004 0.00000 0.00013 0.00013 4.04398 R3 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R7 4.04389 0.00000 0.00000 0.00010 0.00010 4.04398 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R13 2.61068 -0.00009 0.00000 -0.00013 -0.00013 2.61055 R14 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 A1 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A3 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A4 1.59520 0.00000 0.00000 -0.00007 -0.00007 1.59512 A5 1.76342 0.00004 0.00000 0.00064 0.00064 1.76406 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12356 0.00003 0.00000 0.00023 0.00023 2.12379 A8 2.05008 -0.00002 0.00000 -0.00018 -0.00018 2.04989 A9 2.05018 -0.00002 0.00000 -0.00028 -0.00028 2.04989 A10 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A11 2.07412 0.00001 0.00000 0.00027 0.00027 2.07439 A12 2.08842 -0.00002 0.00000 -0.00032 -0.00032 2.08810 A13 1.59498 0.00000 0.00000 0.00015 0.00015 1.59512 A14 1.76439 0.00000 0.00000 -0.00033 -0.00033 1.76406 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A17 1.76439 0.00000 0.00000 -0.00033 -0.00033 1.76406 A18 1.59498 0.00000 0.00000 0.00015 0.00015 1.59512 A19 2.08842 -0.00002 0.00000 -0.00032 -0.00032 2.08810 A20 2.07412 0.00001 0.00000 0.00027 0.00027 2.07439 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12356 0.00003 0.00000 0.00023 0.00023 2.12379 A23 2.05018 -0.00002 0.00000 -0.00028 -0.00028 2.04989 A24 2.05008 -0.00002 0.00000 -0.00018 -0.00018 2.04989 A25 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.76342 0.00004 0.00000 0.00064 0.00064 1.76406 A27 1.59520 0.00000 0.00000 -0.00007 -0.00007 1.59512 A28 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A29 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13029 0.00002 0.00000 0.00014 0.00014 -1.13015 D2 1.63862 -0.00001 0.00000 -0.00062 -0.00062 1.63801 D3 0.60097 0.00001 0.00000 0.00002 0.00002 0.60100 D4 -2.91330 -0.00001 0.00000 -0.00074 -0.00074 -2.91404 D5 -3.07134 -0.00002 0.00000 -0.00060 -0.00060 -3.07194 D6 -0.30243 -0.00004 0.00000 -0.00136 -0.00136 -0.30379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D9 2.09683 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D10 -2.09683 0.00001 0.00000 0.00015 0.00015 -2.09669 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 1.13029 -0.00001 0.00000 -0.00014 -0.00014 1.13015 D17 -0.60059 -0.00001 0.00000 -0.00041 -0.00041 -0.60100 D18 3.07265 -0.00002 0.00000 -0.00070 -0.00070 3.07194 D19 -1.63861 0.00001 0.00000 0.00060 0.00060 -1.63801 D20 2.91370 0.00001 0.00000 0.00033 0.00033 2.91404 D21 0.30375 0.00000 0.00000 0.00004 0.00004 0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17119 -0.00002 0.00000 -0.00049 -0.00049 2.17070 D24 -2.09637 -0.00001 0.00000 -0.00032 -0.00032 -2.09669 D25 2.09637 0.00001 0.00000 0.00032 0.00032 2.09669 D26 -2.01563 -0.00001 0.00000 -0.00017 -0.00017 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17119 0.00002 0.00000 0.00049 0.00049 -2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01563 0.00001 0.00000 0.00017 0.00017 2.01580 D31 -1.13029 0.00001 0.00000 0.00014 0.00014 -1.13015 D32 1.63861 -0.00001 0.00000 -0.00060 -0.00060 1.63801 D33 -3.07265 0.00002 0.00000 0.00070 0.00070 -3.07194 D34 -0.30375 0.00000 0.00000 -0.00004 -0.00004 -0.30379 D35 0.60059 0.00001 0.00000 0.00041 0.00041 0.60100 D36 -2.91370 -0.00001 0.00000 -0.00033 -0.00033 -2.91404 D37 1.13029 -0.00002 0.00000 -0.00014 -0.00014 1.13015 D38 3.07134 0.00002 0.00000 0.00060 0.00060 3.07194 D39 -0.60097 -0.00001 0.00000 -0.00002 -0.00002 -0.60100 D40 -1.63862 0.00001 0.00000 0.00062 0.00062 -1.63801 D41 0.30243 0.00004 0.00000 0.00136 0.00136 0.30379 D42 2.91330 0.00001 0.00000 0.00074 0.00074 2.91404 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.080679D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3853 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8604 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6456 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.398 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0367 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6709 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4608 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4664 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3849 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8383 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6577 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3855 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0922 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6762 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3849 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0922 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3855 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6577 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8383 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6762 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6709 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4664 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4608 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3853 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0367 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.398 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6456 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8604 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.761 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8862 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4333 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.9195 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -175.9751 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.3279 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3634 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1397 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1397 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.4969 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3634 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.4969 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7608 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4111 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.0496 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8852 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9428 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.4036 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.4001 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.113 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.113 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4869 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.4001 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4869 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7608 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8852 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.0496 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.4036 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4111 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.9428 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.761 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 175.9751 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4333 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8862 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.3279 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP63|Freq|RHF|3-21G|C6H10|AM1410|27-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| app new||0,1|C,0.5233375797,0.2248024407,-2.7400286001|C,0.7986255549, -0.7436035078,-1.7939926482|C,0.9084073596,-0.4358589484,-0.4516855105 |C,-1.0610086525,0.2196187563,0.0689485425|C,-1.7594373253,0.107792629 3,-1.1177441375|C,-1.4460594546,0.880273829,-2.2193995641|H,0.91814714 29,1.2139161595,-2.5995883498|H,0.3808380635,-0.0598711766,-3.76569416 84|H,0.583192822,-1.7659273997,-2.0529474108|H,1.3267704498,0.51265998 97,-0.1700801225|H,1.0600024553,-1.2227701008,0.2632468873|H,-1.289712 9209,-0.4407179432,0.8844167326|H,-0.6904559052,1.1840503373,0.3631930 542|H,-2.3022849077,-0.8055582813,-1.2901436375|H,-1.9669784455,0.7215 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Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 15:14:54 2013.