Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4864. 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 14-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\DielsAlder\QST3_1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(qst3,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=203,38=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=1,11=1,18=20,27=203/3(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=1,11=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.50314 -0.50979 C 0. 0.72473 0.57487 C 0. -0.72473 0.57487 C 0. -1.50314 -0.50979 H 0. 1.10625 -1.53316 H 0. 2.59848 -0.43788 H 0. 1.18336 1.58052 H 0. -1.18336 1.58052 H 0. -1.10625 -1.53316 H 0. -2.59848 -0.43788 C 0.34202 0.03499 -4.79447 C -0.33326 -1.13998 -4.79447 H -0.19115 0.9627 -4.79447 H 1.41202 0.03499 -4.79447 H -1.40326 -1.13998 -4.79447 H 0.1999 -2.06769 -4.79447 Add virtual bond connecting atoms C12 and H9 Dist= 6.20D+00. Add virtual bond connecting atoms H13 and H5 Dist= 6.18D+00. Add virtual bond connecting atoms H16 and H9 Dist= 6.44D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01304 -0.49046 0.56503 C -2.65129 0.48931 1.57093 C -1.96655 1.56804 2.04031 C -0.44372 1.70286 1.83545 H -2.39528 -1.4771 0.72421 H -2.26292 -0.16155 -0.42202 H -3.65714 0.32454 1.89651 H -2.49311 2.33197 2.57327 H 0.04412 1.28091 2.68918 H -0.17828 2.73517 1.74171 C -0.48002 -0.50546 0.70101 C 0.01773 0.93805 0.58207 H -0.07157 -1.1103 -0.08144 H -0.18124 -0.90426 1.64789 H -0.38439 1.37725 -0.30692 H 1.08643 0.96535 0.53693 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42924 1.41287 0.49302 C 1.29429 0.69618 -0.29111 C 1.29323 -0.69825 -0.29005 C 0.42672 -1.41241 0.49499 H 0.1252 1.04575 1.45185 H 0.35894 2.47872 0.37842 H 1.82978 1.20411 -1.07199 H 1.82821 -1.20812 -1.06998 H 0.12229 -1.04267 1.45269 H 0.35489 -2.47841 0.38276 C -1.53012 0.68857 -0.22852 C -1.52947 -0.68734 -0.23217 H -1.42545 1.22642 -1.14848 H -2.03717 1.21893 0.55544 H -1.42189 -1.21975 -1.15498 H -2.03807 -1.2227 0.54736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3351 1.5424 estimate D2E/DX2 ! ! R2 R(1,5) 1.0708 1.0976 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.0743 1.0977 1.07 estimate D2E/DX2 ! ! R4 R(1,11) 2.21 4.5421 1.5391 estimate D2E/DX2 ! ! R5 R(2,3) 1.3944 1.4495 1.3612 estimate D2E/DX2 ! ! R6 R(2,7) 1.0745 1.1053 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3701 1.3351 1.5424 estimate D2E/DX2 ! ! R8 R(3,8) 1.0745 1.1053 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.0708 1.0976 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.0743 1.0977 1.07 estimate D2E/DX2 ! ! R11 R(4,12) 2.2093 4.3129 1.5391 estimate D2E/DX2 ! ! R12 R(5,13) 3.033 3.2701 2.4866 estimate D2E/DX2 ! ! R13 R(9,12) 2.3861 3.2785 2.135 estimate D2E/DX2 ! ! R14 R(9,16) 2.3493 3.406 2.4121 estimate D2E/DX2 ! ! R15 R(11,12) 1.3759 1.3552 1.5315 estimate D2E/DX2 ! ! R16 R(11,13) 1.0708 1.07 1.07 estimate D2E/DX2 ! ! R17 R(11,14) 1.0738 1.07 1.07 estimate D2E/DX2 ! ! R18 R(12,15) 1.0708 1.07 1.07 estimate D2E/DX2 ! ! R19 R(12,16) 1.0738 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.8276 123.1366 109.9311 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.953 121.909 108.0407 estimate D2E/DX2 ! ! A3 A(2,1,11) 101.6246 125.3051 111.1446 estimate D2E/DX2 ! ! A4 A(5,1,6) 114.6518 114.9544 109.7095 estimate D2E/DX2 ! ! A5 A(5,1,11) 85.8858 4.8842 109.493 estimate D2E/DX2 ! ! A6 A(6,1,11) 103.4331 112.6024 108.4878 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4815 125.6653 121.3404 estimate D2E/DX2 ! ! A8 A(1,2,7) 118.9054 119.8193 119.3141 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2714 114.5154 119.3407 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4773 125.6653 121.3404 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.2682 114.5154 119.3407 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.9128 119.8193 119.3141 estimate D2E/DX2 ! ! A13 A(3,4,9) 120.8175 123.1366 108.0407 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.9767 121.909 109.9311 estimate D2E/DX2 ! ! A15 A(3,4,12) 101.5561 139.2899 111.1446 estimate D2E/DX2 ! ! A16 A(9,4,10) 114.6487 114.9544 109.7095 estimate D2E/DX2 ! ! A17 A(9,4,12) 85.9473 16.9274 108.4878 estimate D2E/DX2 ! ! A18 A(10,4,12) 103.4184 98.575 109.493 estimate D2E/DX2 ! ! A19 A(1,5,13) 49.9859 161.0345 58.7988 estimate D2E/DX2 ! ! A20 A(4,9,12) 67.4604 157.4785 43.1328 estimate D2E/DX2 ! ! A21 A(4,9,16) 83.7029 142.2483 62.3981 estimate D2E/DX2 ! ! A22 A(1,11,12) 109.158 104.0474 107.919 estimate D2E/DX2 ! ! A23 A(1,11,13) 91.674 71.4722 108.7311 estimate D2E/DX2 ! ! A24 A(1,11,14) 91.0553 94.3184 111.0969 estimate D2E/DX2 ! ! A25 A(12,11,13) 119.9978 120.2269 110.6053 estimate D2E/DX2 ! ! A26 A(12,11,14) 119.7411 119.8865 109.224 estimate D2E/DX2 ! ! A27 A(13,11,14) 115.1721 119.8865 109.2587 estimate D2E/DX2 ! ! A28 A(4,12,11) 109.1308 91.9772 107.919 estimate D2E/DX2 ! ! A29 A(4,12,15) 91.8062 94.4316 111.0969 estimate D2E/DX2 ! ! A30 A(4,12,16) 90.9637 83.5978 108.7311 estimate D2E/DX2 ! ! A31 A(9,12,11) 98.4746 86.5847 94.5156 estimate D2E/DX2 ! ! A32 A(9,12,15) 117.7067 95.8342 139.3507 estimate D2E/DX2 ! ! A33 A(11,12,15) 119.9695 119.8865 109.224 estimate D2E/DX2 ! ! A34 A(11,12,16) 119.7643 120.2269 110.6053 estimate D2E/DX2 ! ! A35 A(15,12,16) 115.1722 119.8865 109.2587 estimate D2E/DX2 ! ! A36 A(5,13,11) 44.2303 90.5118 59.3184 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 33.4008 0.0 148.1243 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -160.0542 180.0 -32.6774 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -171.843 180.0 -92.1801 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -5.2979 0.0 87.0182 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -58.7465 -5.2941 26.7371 estimate D2E/DX2 ! ! D6 D(11,1,2,7) 107.7986 174.7059 -154.0646 estimate D2E/DX2 ! ! D7 D(2,1,5,13) -107.044 169.6385 -147.8569 estimate D2E/DX2 ! ! D8 D(6,1,5,13) 96.9452 -10.3615 93.4691 estimate D2E/DX2 ! ! D9 D(2,1,11,12) 50.2945 35.3416 -53.7655 estimate D2E/DX2 ! ! D10 D(2,1,11,13) -72.3659 152.9521 -173.7788 estimate D2E/DX2 ! ! D11 D(2,1,11,14) 172.4118 -86.9346 65.948 estimate D2E/DX2 ! ! D12 D(5,1,11,12) -70.3522 -29.8138 -175.4087 estimate D2E/DX2 ! ! D13 D(5,1,11,13) 166.9874 87.7967 64.5779 estimate D2E/DX2 ! ! D14 D(5,1,11,14) 51.7652 -152.09 -55.6952 estimate D2E/DX2 ! ! D15 D(6,1,11,12) 175.2693 -149.5253 64.8831 estimate D2E/DX2 ! ! D16 D(6,1,11,13) 52.6089 -31.9148 -55.1303 estimate D2E/DX2 ! ! D17 D(6,1,11,14) -62.6133 88.1985 -175.4035 estimate D2E/DX2 ! ! D18 D(1,2,3,4) 0.0182 0.0 -13.2219 estimate D2E/DX2 ! ! D19 D(1,2,3,8) 166.6466 180.0 167.58 estimate D2E/DX2 ! ! D20 D(7,2,3,4) -166.6093 180.0 167.58 estimate D2E/DX2 ! ! D21 D(7,2,3,8) 0.0192 0.0 -11.6181 estimate D2E/DX2 ! ! D22 D(2,3,4,9) -33.3378 0.0 -92.1801 estimate D2E/DX2 ! ! D23 D(2,3,4,10) 171.8792 180.0 148.1243 estimate D2E/DX2 ! ! D24 D(2,3,4,12) 58.8387 -6.8038 26.7371 estimate D2E/DX2 ! ! D25 D(8,3,4,9) 160.1175 180.0 87.0182 estimate D2E/DX2 ! ! D26 D(8,3,4,10) 5.3345 0.0 -32.6774 estimate D2E/DX2 ! ! D27 D(8,3,4,12) -107.706 173.1962 -154.0646 estimate D2E/DX2 ! ! D28 D(3,4,9,12) 101.0451 -164.6102 120.592 estimate D2E/DX2 ! ! D29 D(3,4,9,16) 122.3616 174.4989 143.4807 estimate D2E/DX2 ! ! D30 D(10,4,9,12) -102.912 15.3898 -119.5727 estimate D2E/DX2 ! ! D31 D(10,4,9,16) -81.5955 -5.5011 -96.684 estimate D2E/DX2 ! ! D32 D(3,4,12,11) -50.7957 35.3499 -53.7655 estimate D2E/DX2 ! ! D33 D(3,4,12,15) 71.8839 -84.8323 65.948 estimate D2E/DX2 ! ! D34 D(3,4,12,16) -172.8931 155.5495 -173.7788 estimate D2E/DX2 ! ! D35 D(9,4,12,11) 69.85 15.4295 64.8831 estimate D2E/DX2 ! ! D36 D(9,4,12,15) -167.4704 -104.7527 -175.4035 estimate D2E/DX2 ! ! D37 D(9,4,12,16) -52.2474 135.629 -55.1303 estimate D2E/DX2 ! ! D38 D(10,4,12,11) -175.7609 -150.4874 -175.4087 estimate D2E/DX2 ! ! D39 D(10,4,12,15) -53.0814 89.3304 -55.6952 estimate D2E/DX2 ! ! D40 D(10,4,12,16) 62.1416 -30.2878 64.5779 estimate D2E/DX2 ! ! D41 D(1,5,13,11) 162.1701 159.8314 42.7217 estimate D2E/DX2 ! ! D42 D(4,9,12,11) -116.2674 -164.5518 -120.2079 estimate D2E/DX2 ! ! D43 D(4,9,12,15) 14.1771 75.7341 6.5906 estimate D2E/DX2 ! ! D44 D(1,11,12,4) 0.2807 -19.7513 68.8817 estimate D2E/DX2 ! ! D45 D(1,11,12,15) -103.5195 76.5073 -52.0084 estimate D2E/DX2 ! ! D46 D(1,11,12,16) 102.924 -103.4927 -172.2929 estimate D2E/DX2 ! ! D47 D(13,11,12,4) 103.9473 -96.2586 -172.2929 estimate D2E/DX2 ! ! D48 D(13,11,12,9) 129.0904 -94.7698 -146.7172 estimate D2E/DX2 ! ! D49 D(13,11,12,15) 0.1471 0.0 66.8169 estimate D2E/DX2 ! ! D50 D(13,11,12,16) -153.4093 180.0 -53.4676 estimate D2E/DX2 ! ! D51 D(14,11,12,4) -102.4841 83.7414 -52.0084 estimate D2E/DX2 ! ! D52 D(14,11,12,9) -77.3409 85.2302 -26.4327 estimate D2E/DX2 ! ! D53 D(14,11,12,15) 153.7157 180.0 -172.8986 estimate D2E/DX2 ! ! D54 D(14,11,12,16) 0.1593 0.0 66.8169 estimate D2E/DX2 ! ! D55 D(12,11,13,5) -119.8533 94.1608 -143.5452 estimate D2E/DX2 ! ! D56 D(14,11,13,5) 85.427 -85.8392 96.1911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.429236 1.412869 0.493017 2 6 0 1.294289 0.696182 -0.291114 3 6 0 1.293226 -0.698254 -0.290054 4 6 0 0.426718 -1.412405 0.494994 5 1 0 0.125203 1.045747 1.451848 6 1 0 0.358936 2.478717 0.378415 7 1 0 1.829783 1.204106 -1.071986 8 1 0 1.828209 -1.208116 -1.069979 9 1 0 0.122289 -1.042671 1.452692 10 1 0 0.354886 -2.478411 0.382764 11 6 0 -1.530121 0.688572 -0.228520 12 6 0 -1.529469 -0.687342 -0.232172 13 1 0 -1.425447 1.226418 -1.148482 14 1 0 -2.037172 1.218926 0.555437 15 1 0 -1.421891 -1.219745 -1.154977 16 1 0 -2.038071 -1.222704 0.547363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369970 0.000000 3 C 2.411746 1.394437 0.000000 4 C 2.825276 2.411801 1.370091 0.000000 5 H 1.070781 2.127645 2.727644 2.654994 0.000000 6 H 1.074294 2.121458 3.378297 3.893458 1.805628 7 H 2.110533 1.074477 2.125626 3.357104 3.049657 8 H 3.357029 2.125571 1.074453 2.110699 3.786785 9 H 2.654217 2.727279 2.127647 1.070778 2.088420 10 H 3.893552 3.378554 2.121821 1.074302 3.689903 11 C 2.210046 2.825114 3.146166 2.960878 2.385646 12 C 2.961977 3.145031 2.823309 2.209333 2.928730 13 H 2.483774 2.900551 3.439832 3.618690 3.032964 14 H 2.474809 3.476858 3.934715 3.605317 2.347213 15 H 3.615690 3.434337 2.896878 2.485332 3.784375 16 H 3.610651 3.935707 3.474745 2.472633 3.262471 6 7 8 9 10 6 H 0.000000 7 H 2.427280 0.000000 8 H 4.224849 2.412223 0.000000 9 H 3.689207 3.786495 3.049820 0.000000 10 H 4.957132 4.225228 2.427919 1.805601 0.000000 11 C 2.672363 3.502309 3.947640 2.924745 3.735867 12 C 3.736686 3.945559 3.499590 2.386070 2.671492 13 H 2.661520 3.256205 4.064406 3.782903 4.386349 14 H 2.712885 4.195482 4.844964 3.253177 4.407046 15 H 4.381924 4.056516 3.251232 3.035751 2.665675 16 H 4.413015 4.844790 4.190958 2.349295 2.707422 11 12 13 14 15 11 C 0.000000 12 C 1.375919 0.000000 13 H 1.070778 2.124364 0.000000 14 H 1.073762 2.124135 1.810415 0.000000 15 H 2.124079 1.070792 2.446174 3.041579 0.000000 16 H 2.124378 1.073761 3.041282 2.441644 1.810428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429236 1.412869 0.493017 2 6 0 1.294289 0.696182 -0.291114 3 6 0 1.293226 -0.698254 -0.290054 4 6 0 0.426718 -1.412405 0.494994 5 1 0 0.125203 1.045747 1.451848 6 1 0 0.358935 2.478717 0.378415 7 1 0 1.829783 1.204107 -1.071986 8 1 0 1.828209 -1.208115 -1.069979 9 1 0 0.122289 -1.042671 1.452692 10 1 0 0.354887 -2.478411 0.382764 11 6 0 -1.530121 0.688572 -0.228520 12 6 0 -1.529469 -0.687342 -0.232172 13 1 0 -1.425447 1.226418 -1.148482 14 1 0 -2.037172 1.218925 0.555437 15 1 0 -1.421891 -1.219745 -1.154977 16 1 0 -2.038071 -1.222705 0.547363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449128 3.6240229 2.3543711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5488391459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4724156. 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) = -231.603207993 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -11.17188 -11.17140 -11.16237 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09750 -1.01488 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71239 -0.67578 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56500 -0.51451 -0.50040 -0.48111 Alpha occ. eigenvalues -- -0.47755 -0.30291 -0.30087 Alpha virt. eigenvalues -- 0.14238 0.17296 0.26624 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32850 0.33399 0.33550 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44668 0.49573 0.53393 Alpha virt. eigenvalues -- 0.60226 0.66366 0.83945 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97468 1.00371 1.00717 1.02727 1.06610 Alpha virt. eigenvalues -- 1.08577 1.08634 1.10664 1.12705 1.18701 Alpha virt. eigenvalues -- 1.20792 1.30189 1.31992 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37298 1.38085 1.39955 1.42613 1.44077 Alpha virt. eigenvalues -- 1.47233 1.52599 1.57265 1.63121 1.67548 Alpha virt. eigenvalues -- 1.78615 1.88035 1.92902 2.21314 2.29878 Alpha virt. eigenvalues -- 2.77280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307885 0.464881 -0.101932 -0.029654 0.400307 0.391045 2 C 0.464881 5.237692 0.426706 -0.101906 -0.053644 -0.046124 3 C -0.101932 0.426706 5.237740 0.464872 0.000359 0.003348 4 C -0.029654 -0.101906 0.464872 5.308047 -0.000045 0.000194 5 H 0.400307 -0.053644 0.000359 -0.000045 0.464838 -0.024176 6 H 0.391045 -0.046124 0.003348 0.000194 -0.024176 0.470363 7 H -0.039014 0.406094 -0.038930 0.002419 0.001904 -0.002549 8 H 0.002421 -0.038925 0.406082 -0.038998 0.000042 -0.000044 9 H -0.000042 0.000360 -0.053647 0.400312 0.004258 -0.000035 10 H 0.000194 0.003346 -0.046077 0.391006 -0.000035 -0.000001 11 C 0.057074 -0.028608 -0.023463 -0.016185 -0.018120 -0.005126 12 C -0.016105 -0.023523 -0.028760 0.057122 -0.004648 0.000406 13 H -0.010081 -0.003439 0.000711 0.000844 0.000586 -0.000225 14 H -0.010720 0.000496 0.000116 0.001087 -0.001605 -0.000033 15 H 0.000837 0.000723 -0.003433 -0.010048 0.000012 -0.000011 16 H 0.001090 0.000116 0.000486 -0.010810 0.000157 -0.000009 7 8 9 10 11 12 1 C -0.039014 0.002421 -0.000042 0.000194 0.057074 -0.016105 2 C 0.406094 -0.038925 0.000360 0.003346 -0.028608 -0.023523 3 C -0.038930 0.406082 -0.053647 -0.046077 -0.023463 -0.028760 4 C 0.002419 -0.038998 0.400312 0.391006 -0.016185 0.057122 5 H 0.001904 0.000042 0.004258 -0.000035 -0.018120 -0.004648 6 H -0.002549 -0.000044 -0.000035 -0.000001 -0.005126 0.000406 7 H 0.451214 -0.001635 0.000042 -0.000044 0.000680 -0.000030 8 H -0.001635 0.451188 0.001904 -0.002543 -0.000029 0.000678 9 H 0.000042 0.001904 0.464895 -0.024178 -0.004692 -0.018145 10 H -0.000044 -0.002543 -0.024178 0.470294 0.000408 -0.005137 11 C 0.000680 -0.000029 -0.004692 0.000408 5.343494 0.439545 12 C -0.000030 0.000678 -0.018145 -0.005137 0.439545 5.343464 13 H 0.000067 0.000006 0.000012 -0.000011 0.396657 -0.046111 14 H -0.000006 0.000000 0.000163 -0.000009 0.392391 -0.049537 15 H 0.000006 0.000068 0.000594 -0.000221 -0.046149 0.396583 16 H 0.000001 -0.000007 -0.001615 -0.000035 -0.049466 0.392415 13 14 15 16 1 C -0.010081 -0.010720 0.000837 0.001090 2 C -0.003439 0.000496 0.000723 0.000116 3 C 0.000711 0.000116 -0.003433 0.000486 4 C 0.000844 0.001087 -0.010048 -0.010810 5 H 0.000586 -0.001605 0.000012 0.000157 6 H -0.000225 -0.000033 -0.000011 -0.000009 7 H 0.000067 -0.000006 0.000006 0.000001 8 H 0.000006 0.000000 0.000068 -0.000007 9 H 0.000012 0.000163 0.000594 -0.001615 10 H -0.000011 -0.000009 -0.000221 -0.000035 11 C 0.396657 0.392391 -0.046149 -0.049466 12 C -0.046111 -0.049537 0.396583 0.392415 13 H 0.461629 -0.024581 -0.002514 0.002158 14 H -0.024581 0.478718 0.002168 -0.002413 15 H -0.002514 0.002168 0.461772 -0.024561 16 H 0.002158 -0.002413 -0.024561 0.478441 Mulliken charges: 1 1 C -0.418187 2 C -0.244247 3 C -0.244178 4 C -0.418258 5 H 0.229810 6 H 0.212976 7 H 0.219782 8 H 0.219791 9 H 0.229816 10 H 0.213041 11 C -0.438411 12 C -0.438219 13 H 0.224293 14 H 0.213765 15 H 0.224173 16 H 0.214052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024599 2 C -0.024465 3 C -0.024386 4 C 0.024599 11 C -0.000353 12 C 0.000006 Electronic spatial extent (au): = 597.2701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5719 Y= -0.0016 Z= 0.0645 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4417 YY= -35.8779 ZZ= -37.4480 XY= 0.0050 XZ= -3.1320 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8525 YY= 2.7113 ZZ= 1.1412 XY= 0.0050 XZ= -3.1320 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5910 YYY= -0.0035 ZZZ= 0.4244 XYY= -1.5862 XXY= -0.0149 XXZ= -2.4884 XZZ= -1.1406 YZZ= 0.0062 YYZ= -1.1560 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1963 YYYY= -301.8989 ZZZZ= -99.5462 XXXY= 0.0351 XXXZ= -20.6227 YYYX= 0.0228 YYYZ= -0.0439 ZZZX= -4.3685 ZZZY= 0.0252 XXYY= -119.2030 XXZZ= -80.2060 YYZZ= -69.6731 XXYZ= -0.0059 YYXZ= -5.4947 ZZXY= -0.0075 N-N= 2.275488391459D+02 E-N=-9.933978550756D+02 KE= 2.311839247688D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039774 0.000006944 0.000064573 2 6 -0.000033826 0.000030215 -0.000030546 3 6 -0.000033889 -0.000087321 0.000045381 4 6 0.000066997 0.000065760 -0.000055641 5 1 -0.000015668 -0.000020916 -0.000003054 6 1 -0.000012082 -0.000001492 0.000009601 7 1 0.000008375 -0.000014924 -0.000002797 8 1 0.000013724 -0.000013934 -0.000002589 9 1 -0.000021998 0.000005817 0.000004792 10 1 0.000022789 0.000012328 -0.000022013 11 6 0.000005926 -0.000064510 -0.000001244 12 6 0.000012227 0.000092721 0.000029474 13 1 -0.000002491 -0.000025097 -0.000017599 14 1 -0.000026700 0.000013328 -0.000022129 15 1 -0.000033806 -0.000009874 -0.000002356 16 1 0.000010647 0.000010955 0.000006144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092721 RMS 0.000033074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101987 RMS 0.000016459 Search for a saddle point. Step number 1 out of a maximum of 100 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 --- 0.01338 0.01948 0.02368 0.02560 0.02605 Eigenvalues --- 0.02996 0.03414 0.03714 0.03970 0.04433 Eigenvalues --- 0.04559 0.04907 0.05061 0.05633 0.05862 Eigenvalues --- 0.06714 0.06824 0.06927 0.07855 0.08276 Eigenvalues --- 0.08633 0.09210 0.10148 0.13012 0.13387 Eigenvalues --- 0.15676 0.15706 0.18366 0.29292 0.32892 Eigenvalues --- 0.34612 0.36669 0.36672 0.36691 0.36692 Eigenvalues --- 0.36759 0.36998 0.37130 0.41238 0.46022 Eigenvalues --- 0.48320 0.505631000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: D43 D39 D36 D40 D37 1 0.32888 0.30041 0.29212 0.28583 0.27754 D33 D38 D34 D35 D42 1 0.24393 0.23500 0.22935 0.22671 0.19612 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01040 -0.01040 0.00006 0.05633 2 R2 -0.01847 0.01847 0.00001 0.01948 3 R3 -0.00354 0.00354 0.00000 0.02368 4 R4 -0.34973 0.34973 0.00000 0.02560 5 R5 -0.05311 0.05311 0.00000 0.02605 6 R6 -0.00447 0.00447 0.00000 0.02996 7 R7 0.00927 -0.00927 0.00000 0.03414 8 R8 -0.00447 0.00447 -0.00001 0.03714 9 R9 -0.03579 0.03579 0.00000 0.03970 10 R10 -0.00354 0.00354 0.00000 0.04433 11 R11 -0.37283 0.37283 -0.00001 0.04559 12 R12 -0.11079 0.11079 -0.00001 0.04907 13 R13 -0.12107 0.12107 0.00000 0.05061 14 R14 -0.13032 0.13032 0.00001 0.01338 15 R15 0.06815 -0.06815 -0.00001 0.05862 16 R16 -0.00794 0.00794 0.00000 0.06714 17 R17 -0.00013 0.00013 0.00000 0.06824 18 R18 -0.00003 0.00003 0.00001 0.06927 19 R19 -0.00153 0.00153 0.00001 0.07855 20 A1 0.00898 -0.00898 -0.00001 0.08276 21 A2 -0.05920 0.05920 0.00000 0.08633 22 A3 -0.02700 0.02700 0.00000 0.09210 23 A4 0.01207 -0.01207 0.00000 0.10148 24 A5 0.11865 -0.11865 0.00002 0.13012 25 A6 0.01421 -0.01421 -0.00001 0.13387 26 A7 0.04361 -0.04361 -0.00001 0.15676 27 A8 -0.02614 0.02614 0.00000 0.15706 28 A9 -0.01418 0.01418 0.00002 0.18366 29 A10 0.04217 -0.04217 -0.00001 0.29292 30 A11 -0.01838 0.01838 0.00001 0.32892 31 A12 -0.02121 0.02121 0.00000 0.34612 32 A13 0.01059 -0.01059 0.00000 0.36669 33 A14 -0.00039 0.00039 0.00001 0.36672 34 A15 -0.07470 0.07470 -0.00001 0.36691 35 A16 -0.04286 0.04286 0.00000 0.36692 36 A17 0.12095 -0.12095 0.00000 0.36759 37 A18 0.03929 -0.03929 0.00001 0.36998 38 A19 -0.12881 0.12881 0.00000 0.37130 39 A20 -0.12982 0.12982 0.00002 0.41238 40 A21 -0.08924 0.08924 -0.00004 0.46022 41 A22 0.02000 -0.02000 -0.00002 0.48320 42 A23 -0.01255 0.01255 -0.00004 0.50563 43 A24 0.07609 -0.07609 0.000001000.00000 44 A25 -0.09272 0.09272 0.000001000.00000 45 A26 -0.10443 0.10443 0.000001000.00000 46 A27 0.17488 -0.17488 0.000001000.00000 47 A28 0.05961 -0.05961 0.000001000.00000 48 A29 -0.04748 0.04748 0.000001000.00000 49 A30 0.02019 -0.02019 0.000001000.00000 50 A31 0.04591 -0.04591 0.000001000.00000 51 A32 -0.03599 0.03599 0.000001000.00000 52 A33 -0.00764 0.00764 0.000001000.00000 53 A34 -0.09181 0.09181 0.000001000.00000 54 A35 0.09094 -0.09094 0.000001000.00000 55 A36 0.00201 -0.00201 0.000001000.00000 56 D1 0.18771 -0.18771 0.000001000.00000 57 D2 0.20183 -0.20183 0.000001000.00000 58 D3 0.09056 -0.09056 0.000001000.00000 59 D4 0.10468 -0.10468 0.000001000.00000 60 D5 0.06120 -0.06120 0.000001000.00000 61 D6 0.07531 -0.07531 0.000001000.00000 62 D7 -0.07745 0.07745 0.000001000.00000 63 D8 0.03188 -0.03188 0.000001000.00000 64 D9 -0.12548 0.12548 0.000001000.00000 65 D10 -0.02420 0.02420 0.000001000.00000 66 D11 -0.20195 0.20195 0.000001000.00000 67 D12 -0.15693 0.15693 0.000001000.00000 68 D13 -0.05565 0.05565 0.000001000.00000 69 D14 -0.23340 0.23340 0.000001000.00000 70 D15 -0.19700 0.19700 0.000001000.00000 71 D16 -0.09572 0.09572 0.000001000.00000 72 D17 -0.27347 0.27347 0.000001000.00000 73 D18 -0.02411 0.02411 0.000001000.00000 74 D19 -0.01455 0.01455 0.000001000.00000 75 D20 -0.03652 0.03652 0.000001000.00000 76 D21 -0.02696 0.02696 0.000001000.00000 77 D22 -0.11243 0.11243 0.000001000.00000 78 D23 -0.01626 0.01626 0.000001000.00000 79 D24 -0.01170 0.01170 0.000001000.00000 80 D25 -0.12248 0.12248 0.000001000.00000 81 D26 -0.02632 0.02632 0.000001000.00000 82 D27 -0.02176 0.02176 0.000001000.00000 83 D28 -0.01473 0.01473 0.000001000.00000 84 D29 -0.02001 0.02001 0.000001000.00000 85 D30 -0.09683 0.09683 0.000001000.00000 86 D31 -0.10211 0.10211 0.000001000.00000 87 D32 -0.04186 0.04186 0.000001000.00000 88 D33 -0.05522 0.05522 0.000001000.00000 89 D34 0.03510 -0.03510 0.000001000.00000 90 D35 -0.01027 0.01027 0.000001000.00000 91 D36 -0.02363 0.02363 0.000001000.00000 92 D37 0.06669 -0.06669 0.000001000.00000 93 D38 -0.02536 0.02536 0.000001000.00000 94 D39 -0.03872 0.03872 0.000001000.00000 95 D40 0.05160 -0.05160 0.000001000.00000 96 D41 -0.09372 0.09372 0.000001000.00000 97 D42 -0.03568 0.03568 0.000001000.00000 98 D43 -0.03126 0.03126 0.000001000.00000 99 D44 0.09175 -0.09175 0.000001000.00000 100 D45 0.11479 -0.11479 0.000001000.00000 101 D46 0.11214 -0.11214 0.000001000.00000 102 D47 0.04338 -0.04338 0.000001000.00000 103 D48 0.05314 -0.05314 0.000001000.00000 104 D49 0.06642 -0.06642 0.000001000.00000 105 D50 0.06377 -0.06377 0.000001000.00000 106 D51 0.03407 -0.03407 0.000001000.00000 107 D52 0.04383 -0.04383 0.000001000.00000 108 D53 0.05711 -0.05711 0.000001000.00000 109 D54 0.05446 -0.05446 0.000001000.00000 110 D55 -0.01915 0.01915 0.000001000.00000 111 D56 0.05669 -0.05669 0.000001000.00000 RFO step: Lambda0=5.632824705D-02 Lambda=-3.90578236D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04142330 RMS(Int)= 0.00114813 Iteration 2 RMS(Cart)= 0.00094203 RMS(Int)= 0.00041768 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00041768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58887 0.00002 0.00000 0.00445 0.00474 2.59361 R2 2.02348 0.00000 0.00000 -0.00790 -0.00721 2.01627 R3 2.03012 0.00000 0.00000 -0.00151 -0.00151 2.02861 R4 4.17638 0.00001 0.00000 -0.14961 -0.14912 4.02726 R5 2.63510 0.00001 0.00000 -0.02272 -0.02300 2.61210 R6 2.03047 0.00000 0.00000 -0.00191 -0.00191 2.02855 R7 2.58910 -0.00010 0.00000 0.00397 0.00336 2.59246 R8 2.03042 0.00002 0.00000 -0.00191 -0.00191 2.02851 R9 2.02348 0.00002 0.00000 -0.01531 -0.01518 2.00830 R10 2.03014 -0.00001 0.00000 -0.00151 -0.00151 2.02862 R11 4.17504 0.00002 0.00000 -0.15949 -0.15893 4.01610 R12 5.73147 0.00001 0.00000 -0.04740 -0.04824 5.68323 R13 4.50902 -0.00001 0.00000 -0.05179 -0.05236 4.45666 R14 4.43952 0.00000 0.00000 -0.05575 -0.05543 4.38410 R15 2.60011 -0.00009 0.00000 0.02915 0.02942 2.62953 R16 2.02348 -0.00001 0.00000 -0.00340 -0.00277 2.02071 R17 2.02912 0.00000 0.00000 -0.00006 -0.00006 2.02906 R18 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R19 2.02911 -0.00001 0.00000 -0.00066 -0.00084 2.02828 A1 2.10884 0.00001 0.00000 0.00384 0.00402 2.11286 A2 2.09357 0.00000 0.00000 -0.02533 -0.02579 2.06778 A3 1.77368 0.00000 0.00000 -0.01155 -0.01252 1.76117 A4 2.00105 0.00000 0.00000 0.00516 0.00455 2.00560 A5 1.49899 -0.00001 0.00000 0.05076 0.05098 1.54997 A6 1.80525 -0.00001 0.00000 0.00608 0.00630 1.81155 A7 2.12025 0.00000 0.00000 0.01866 0.01922 2.13947 A8 2.07529 0.00002 0.00000 -0.01118 -0.01144 2.06385 A9 2.06423 -0.00001 0.00000 -0.00607 -0.00642 2.05780 A10 2.12018 -0.00002 0.00000 0.01804 0.01769 2.13787 A11 2.06417 0.00002 0.00000 -0.00786 -0.00771 2.05646 A12 2.07542 0.00001 0.00000 -0.00907 -0.00892 2.06650 A13 2.10866 0.00001 0.00000 0.00453 0.00479 2.11346 A14 2.09399 -0.00003 0.00000 -0.00017 -0.00005 2.09394 A15 1.77249 0.00002 0.00000 -0.03195 -0.03243 1.74005 A16 2.00100 0.00001 0.00000 -0.01833 -0.01931 1.98169 A17 1.50006 -0.00002 0.00000 0.05174 0.05210 1.55216 A18 1.80499 0.00001 0.00000 0.01681 0.01722 1.82221 A19 0.87242 0.00001 0.00000 -0.05510 -0.05504 0.81738 A20 1.17741 0.00001 0.00000 -0.05554 -0.05536 1.12205 A21 1.46089 0.00001 0.00000 -0.03818 -0.03813 1.42276 A22 1.90517 -0.00001 0.00000 0.00856 0.00887 1.91403 A23 1.60001 0.00002 0.00000 -0.00537 -0.00566 1.59436 A24 1.58921 0.00000 0.00000 0.03255 0.03287 1.62209 A25 2.09436 0.00000 0.00000 -0.03966 -0.03957 2.05479 A26 2.08988 0.00000 0.00000 -0.04467 -0.04509 2.04478 A27 2.01013 0.00000 0.00000 0.07481 0.07458 2.08471 A28 1.90469 0.00001 0.00000 0.02550 0.02585 1.93054 A29 1.60232 0.00000 0.00000 -0.02031 -0.01984 1.58248 A30 1.58762 0.00001 0.00000 0.00864 0.00855 1.59617 A31 1.71871 0.00000 0.00000 0.01964 0.02007 1.73878 A32 2.05437 0.00000 0.00000 -0.01540 -0.01546 2.03891 A33 2.09386 0.00000 0.00000 -0.00327 -0.00331 2.09055 A34 2.09028 -0.00001 0.00000 -0.03928 -0.03923 2.05105 A35 2.01013 0.00000 0.00000 0.03890 0.03892 2.04905 A36 0.77196 -0.00002 0.00000 0.00086 0.00133 0.77330 D1 0.58295 -0.00002 0.00000 0.08030 0.08061 0.66356 D2 -2.79347 -0.00001 0.00000 0.08634 0.08639 -2.70709 D3 -2.99923 0.00000 0.00000 0.03874 0.03915 -2.96008 D4 -0.09247 0.00001 0.00000 0.04478 0.04492 -0.04754 D5 -1.02532 -0.00001 0.00000 0.02618 0.02666 -0.99866 D6 1.88144 0.00000 0.00000 0.03222 0.03244 1.91388 D7 -1.86827 0.00001 0.00000 -0.03313 -0.03355 -1.90182 D8 1.69201 -0.00001 0.00000 0.01364 0.01376 1.70578 D9 0.87780 0.00001 0.00000 -0.05368 -0.05295 0.82485 D10 -1.26302 0.00001 0.00000 -0.01035 -0.00964 -1.27266 D11 3.00915 0.00001 0.00000 -0.08639 -0.08563 2.92352 D12 -1.22788 0.00000 0.00000 -0.06713 -0.06667 -1.29454 D13 2.91448 0.00000 0.00000 -0.02381 -0.02336 2.89112 D14 0.90347 0.00001 0.00000 -0.09984 -0.09935 0.80412 D15 3.05903 0.00001 0.00000 -0.08428 -0.08426 2.97477 D16 0.91820 0.00001 0.00000 -0.04095 -0.04095 0.87725 D17 -1.09281 0.00001 0.00000 -0.11699 -0.11694 -1.20975 D18 0.00032 0.00000 0.00000 -0.01031 -0.01029 -0.00998 D19 2.90853 0.00001 0.00000 -0.00623 -0.00633 2.90221 D20 -2.90788 -0.00001 0.00000 -0.01562 -0.01538 -2.92327 D21 0.00033 0.00000 0.00000 -0.01153 -0.01142 -0.01108 D22 -0.58185 0.00000 0.00000 -0.04809 -0.04832 -0.63018 D23 2.99986 0.00001 0.00000 -0.00696 -0.00684 2.99302 D24 1.02693 0.00000 0.00000 -0.00501 -0.00524 1.02169 D25 2.79458 -0.00001 0.00000 -0.05240 -0.05250 2.74208 D26 0.09310 0.00000 0.00000 -0.01126 -0.01101 0.08209 D27 -1.87982 -0.00001 0.00000 -0.00931 -0.00941 -1.88924 D28 1.76357 0.00002 0.00000 -0.00630 -0.00619 1.75738 D29 2.13561 0.00001 0.00000 -0.00856 -0.00835 2.12727 D30 -1.79615 0.00000 0.00000 -0.04142 -0.04108 -1.83723 D31 -1.42411 0.00000 0.00000 -0.04368 -0.04324 -1.46735 D32 -0.88655 -0.00001 0.00000 -0.01791 -0.01753 -0.90408 D33 1.25461 -0.00001 0.00000 -0.02362 -0.02331 1.23130 D34 -3.01755 -0.00001 0.00000 0.01502 0.01526 -3.00230 D35 1.21911 0.00000 0.00000 -0.00439 -0.00460 1.21451 D36 -2.92291 0.00000 0.00000 -0.01011 -0.01038 -2.93329 D37 -0.91189 0.00000 0.00000 0.02853 0.02819 -0.88370 D38 -3.06761 0.00001 0.00000 -0.01085 -0.01036 -3.07797 D39 -0.92644 0.00001 0.00000 -0.01656 -0.01614 -0.94258 D40 1.08458 0.00001 0.00000 0.02207 0.02242 1.10700 D41 2.83040 0.00000 0.00000 -0.04009 -0.04061 2.78979 D42 -2.02925 -0.00001 0.00000 -0.01526 -0.01559 -2.04484 D43 0.24744 0.00000 0.00000 -0.01337 -0.01360 0.23384 D44 0.00490 -0.00002 0.00000 0.03925 0.03989 0.04479 D45 -1.80676 -0.00003 0.00000 0.04911 0.04908 -1.75768 D46 1.79636 -0.00001 0.00000 0.04797 0.04770 1.84406 D47 1.81422 -0.00001 0.00000 0.01856 0.01922 1.83344 D48 2.25305 0.00000 0.00000 0.02273 0.02298 2.27604 D49 0.00257 -0.00001 0.00000 0.02841 0.02841 0.03098 D50 -2.67750 0.00000 0.00000 0.02728 0.02703 -2.65047 D51 -1.78868 -0.00001 0.00000 0.01457 0.01565 -1.77304 D52 -1.34985 -0.00001 0.00000 0.01875 0.01941 -1.33045 D53 2.68285 -0.00002 0.00000 0.02443 0.02484 2.70768 D54 0.00278 0.00000 0.00000 0.02330 0.02345 0.02623 D55 -2.09183 0.00000 0.00000 -0.00819 -0.00873 -2.10056 D56 1.49098 0.00001 0.00000 0.02425 0.02587 1.51685 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.188524 0.001800 NO RMS Displacement 0.041482 0.001200 NO Predicted change in Energy= 5.195377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394954 1.430979 0.479622 2 6 0 1.254769 0.686276 -0.288385 3 6 0 1.247001 -0.695966 -0.287018 4 6 0 0.386108 -1.427289 0.491480 5 1 0 0.131229 1.123123 1.466578 6 1 0 0.338874 2.488814 0.305755 7 1 0 1.805201 1.184786 -1.063523 8 1 0 1.783544 -1.200843 -1.067720 9 1 0 0.113229 -1.099413 1.464855 10 1 0 0.318440 -2.490878 0.362622 11 6 0 -1.488351 0.703344 -0.202607 12 6 0 -1.469259 -0.687645 -0.234569 13 1 0 -1.381815 1.223878 -1.130577 14 1 0 -2.022541 1.167727 0.604789 15 1 0 -1.322128 -1.196258 -1.165293 16 1 0 -2.008649 -1.208745 0.533237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372480 0.000000 3 C 2.416117 1.382265 0.000000 4 C 2.858307 2.414523 1.371871 0.000000 5 H 1.066963 2.129102 2.762088 2.742331 0.000000 6 H 1.073493 2.107370 3.364357 3.920789 1.804367 7 H 2.104924 1.073464 2.109923 3.354817 3.034369 8 H 3.353943 2.109071 1.073440 2.105994 3.814922 9 H 2.730007 2.750572 2.125386 1.062744 2.222609 10 H 3.924348 3.375623 2.122726 1.073501 3.783486 11 C 2.131133 2.744513 3.073653 2.921463 2.363353 12 C 2.911001 3.051374 2.716779 2.125231 2.955393 13 H 2.406770 2.819553 3.362747 3.575655 3.007436 14 H 2.435005 3.430790 3.867633 3.542392 2.320215 15 H 3.543514 3.309577 2.760812 2.390887 3.797173 16 H 3.570480 3.862132 3.396324 2.405071 3.299669 6 7 8 9 10 6 H 0.000000 7 H 2.392807 0.000000 8 H 4.193694 2.385731 0.000000 9 H 3.777538 3.804343 3.035486 0.000000 10 H 4.980058 4.213651 2.420041 1.786954 0.000000 11 C 2.604820 3.438087 3.883251 2.931794 3.713088 12 C 3.694751 3.862027 3.396799 2.358360 2.608477 13 H 2.573691 3.187961 3.987821 3.790660 4.349703 14 H 2.722310 4.175544 4.784736 3.231277 4.350199 15 H 4.301472 3.931910 3.107208 2.997884 2.588827 16 H 4.385722 4.777456 4.116291 2.319964 2.662389 11 12 13 14 15 11 C 0.000000 12 C 1.391486 0.000000 13 H 1.069314 2.112911 0.000000 14 H 1.073733 2.110225 1.850724 0.000000 15 H 2.136090 1.070786 2.421120 3.035160 0.000000 16 H 2.113826 1.073319 3.013113 2.377590 1.832067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359056 1.439709 0.482389 2 6 0 1.246633 0.717055 -0.275027 3 6 0 1.274068 -0.664936 -0.273151 4 6 0 0.422895 -1.417855 0.495383 5 1 0 0.091549 1.125363 1.466277 6 1 0 0.278114 2.495748 0.307409 7 1 0 1.793359 1.229327 -1.043789 8 1 0 1.832541 -1.156080 -1.047206 9 1 0 0.130201 -1.096910 1.465306 10 1 0 0.383883 -2.482840 0.366193 11 6 0 -1.496857 0.664231 -0.221846 12 6 0 -1.441954 -0.725823 -0.252974 13 1 0 -1.392596 1.187188 -1.148711 14 1 0 -2.052264 1.114959 0.578947 15 1 0 -1.270861 -1.230645 -1.181664 16 1 0 -1.976980 -1.260398 0.508597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069275 3.8506826 2.4292142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.6371903705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000028 0.005934 -0.012116 Ang= -1.55 deg. 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 canonical form, NReq=4724308. 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) = -231.603037232 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019775972 -0.001353737 -0.000694745 2 6 0.013508059 -0.012774576 -0.007278228 3 6 0.014894594 0.011627662 -0.006423506 4 6 -0.020190003 0.001535080 -0.000961039 5 1 0.000824275 -0.001133103 0.004553909 6 1 -0.000300129 0.001343805 0.002308504 7 1 0.000216206 0.000095959 -0.001480190 8 1 0.001136341 -0.000532828 -0.000665764 9 1 0.000921155 0.003631811 0.007881662 10 1 0.000533435 -0.000884350 -0.001313462 11 6 0.016936491 0.002956101 0.004603296 12 6 0.013282501 -0.010753851 0.008464646 13 1 -0.007008085 0.005255193 0.001433580 14 1 -0.003498768 0.004941328 -0.005910531 15 1 -0.007712365 -0.000333003 -0.000132409 16 1 -0.003767736 -0.003621493 -0.004385725 ------------------------------------------------------------------- Cartesian Forces: Max 0.020190003 RMS 0.007432240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015668850 RMS 0.003078050 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.00133 0.01337 0.01786 0.02351 0.02520 Eigenvalues --- 0.02555 0.02977 0.03233 0.03779 0.03983 Eigenvalues --- 0.04443 0.04665 0.04878 0.05393 0.05664 Eigenvalues --- 0.06517 0.06685 0.07033 0.07653 0.08077 Eigenvalues --- 0.08540 0.09388 0.10069 0.13251 0.13501 Eigenvalues --- 0.15708 0.15730 0.18344 0.28627 0.32436 Eigenvalues --- 0.34595 0.36668 0.36672 0.36691 0.36692 Eigenvalues --- 0.36758 0.36973 0.37129 0.40319 0.46026 Eigenvalues --- 0.48181 0.488041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D17 D14 D11 1 0.36172 0.34806 0.28864 0.24155 0.21061 D2 D1 D15 A27 D12 1 -0.21006 -0.19545 0.19136 -0.16682 0.14427 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03072 -0.03072 -0.00076 -0.00133 2 R2 -0.03577 0.03577 -0.00054 0.01337 3 R3 -0.00341 0.00341 0.00165 0.01786 4 R4 -0.34806 0.34806 0.00079 0.02351 5 R5 -0.04719 0.04719 0.00142 0.02520 6 R6 -0.00430 0.00430 -0.00018 0.02555 7 R7 -0.00166 0.00166 0.00039 0.02977 8 R8 -0.00430 0.00430 0.00199 0.03233 9 R9 -0.04555 0.04555 -0.00094 0.03779 10 R10 -0.00342 0.00342 -0.00200 0.03983 11 R11 -0.36172 0.36172 0.00271 0.04443 12 R12 -0.09724 0.09724 0.00102 0.04665 13 R13 -0.12258 0.12258 0.00029 0.04878 14 R14 -0.11865 0.11865 -0.00377 0.05393 15 R15 0.06361 -0.06361 -0.00018 0.05664 16 R16 -0.02508 0.02508 0.00162 0.06517 17 R17 -0.00021 0.00021 0.00019 0.06685 18 R18 -0.00004 0.00004 0.00214 0.07033 19 R19 -0.00345 0.00345 0.00076 0.07653 20 A1 0.00841 -0.00841 -0.00461 0.08077 21 A2 -0.06531 0.06531 0.00046 0.08540 22 A3 -0.02724 0.02724 -0.00208 0.09388 23 A4 0.01473 -0.01473 0.00023 0.10069 24 A5 0.11680 -0.11680 0.00385 0.13251 25 A6 0.01360 -0.01360 0.00006 0.13501 26 A7 0.05816 -0.05816 -0.00016 0.15708 27 A8 -0.03494 0.03494 -0.00021 0.15730 28 A9 -0.01975 0.01975 -0.00028 0.18344 29 A10 0.02431 -0.02431 0.00187 0.28627 30 A11 -0.01021 0.01021 0.00445 0.32436 31 A12 -0.01017 0.01017 0.00005 0.34595 32 A13 -0.00715 0.00715 0.00092 0.36668 33 A14 0.00944 -0.00944 0.00042 0.36672 34 A15 -0.06731 0.06731 0.00061 0.36691 35 A16 -0.04138 0.04138 0.00018 0.36692 36 A17 0.12165 -0.12165 -0.00031 0.36758 37 A18 0.03775 -0.03775 0.00147 0.36973 38 A19 -0.11034 0.11034 -0.00043 0.37129 39 A20 -0.12523 0.12523 -0.00297 0.40319 40 A21 -0.08838 0.08838 0.00026 0.46026 41 A22 0.01046 -0.01046 -0.00710 0.48181 42 A23 0.02430 -0.02430 0.00950 0.48804 43 A24 0.05229 -0.05229 0.000001000.00000 44 A25 -0.08050 0.08050 0.000001000.00000 45 A26 -0.11257 0.11257 0.000001000.00000 46 A27 0.16682 -0.16682 0.000001000.00000 47 A28 0.07501 -0.07501 0.000001000.00000 48 A29 0.02376 -0.02376 0.000001000.00000 49 A30 0.01989 -0.01989 0.000001000.00000 50 A31 0.05936 -0.05936 0.000001000.00000 51 A32 0.02881 -0.02881 0.000001000.00000 52 A33 -0.02647 0.02647 0.000001000.00000 53 A34 -0.09256 0.09256 0.000001000.00000 54 A35 0.07194 -0.07194 0.000001000.00000 55 A36 -0.01837 0.01837 0.000001000.00000 56 D1 0.19545 -0.19545 0.000001000.00000 57 D2 0.21006 -0.21006 0.000001000.00000 58 D3 0.10071 -0.10071 0.000001000.00000 59 D4 0.11532 -0.11532 0.000001000.00000 60 D5 0.07091 -0.07091 0.000001000.00000 61 D6 0.08552 -0.08552 0.000001000.00000 62 D7 -0.08654 0.08654 0.000001000.00000 63 D8 0.02579 -0.02579 0.000001000.00000 64 D9 -0.11332 0.11332 0.000001000.00000 65 D10 -0.03860 0.03860 0.000001000.00000 66 D11 -0.21061 0.21061 0.000001000.00000 67 D12 -0.14427 0.14427 0.000001000.00000 68 D13 -0.06955 0.06955 0.000001000.00000 69 D14 -0.24155 0.24155 0.000001000.00000 70 D15 -0.19136 0.19136 0.000001000.00000 71 D16 -0.11664 0.11664 0.000001000.00000 72 D17 -0.28864 0.28864 0.000001000.00000 73 D18 -0.03891 0.03891 0.000001000.00000 74 D19 -0.02063 0.02063 0.000001000.00000 75 D20 -0.05154 0.05154 0.000001000.00000 76 D21 -0.03326 0.03326 0.000001000.00000 77 D22 -0.11859 0.11859 0.000001000.00000 78 D23 -0.01374 0.01374 0.000001000.00000 79 D24 -0.01727 0.01727 0.000001000.00000 80 D25 -0.13701 0.13701 0.000001000.00000 81 D26 -0.03215 0.03215 0.000001000.00000 82 D27 -0.03568 0.03568 0.000001000.00000 83 D28 -0.00531 0.00531 0.000001000.00000 84 D29 -0.00870 0.00870 0.000001000.00000 85 D30 -0.09155 0.09155 0.000001000.00000 86 D31 -0.09493 0.09493 0.000001000.00000 87 D32 -0.02708 0.02708 0.000001000.00000 88 D33 -0.02648 0.02648 0.000001000.00000 89 D34 0.04686 -0.04686 0.000001000.00000 90 D35 -0.01694 0.01694 0.000001000.00000 91 D36 -0.01634 0.01634 0.000001000.00000 92 D37 0.05700 -0.05700 0.000001000.00000 93 D38 -0.02307 0.02307 0.000001000.00000 94 D39 -0.02247 0.02247 0.000001000.00000 95 D40 0.05087 -0.05087 0.000001000.00000 96 D41 -0.11992 0.11992 0.000001000.00000 97 D42 -0.04765 0.04765 0.000001000.00000 98 D43 -0.01501 0.01501 0.000001000.00000 99 D44 0.07019 -0.07019 0.000001000.00000 100 D45 0.00319 -0.00319 0.000001000.00000 101 D46 0.09451 -0.09451 0.000001000.00000 102 D47 0.06766 -0.06766 0.000001000.00000 103 D48 0.07281 -0.07281 0.000001000.00000 104 D49 0.00067 -0.00067 0.000001000.00000 105 D50 0.09198 -0.09198 0.000001000.00000 106 D51 0.05549 -0.05549 0.000001000.00000 107 D52 0.06064 -0.06064 0.000001000.00000 108 D53 -0.01151 0.01151 0.000001000.00000 109 D54 0.07981 -0.07981 0.000001000.00000 110 D55 -0.04321 0.04321 0.000001000.00000 111 D56 0.04758 -0.04758 0.000001000.00000 RFO step: Lambda0=3.456978915D-04 Lambda=-1.85575214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04800927 RMS(Int)= 0.00178974 Iteration 2 RMS(Cart)= 0.00149357 RMS(Int)= 0.00047458 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00047458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59361 0.01567 0.00000 0.00380 0.00424 2.59785 R2 2.01627 0.00432 0.00000 0.02153 0.02220 2.03847 R3 2.02861 0.00097 0.00000 0.00295 0.00295 2.03156 R4 4.02726 -0.00579 0.00000 0.08996 0.09066 4.11792 R5 2.61210 -0.00885 0.00000 0.00911 0.00899 2.62109 R6 2.02855 0.00122 0.00000 0.00373 0.00373 2.03228 R7 2.59246 0.01519 0.00000 0.01931 0.01876 2.61122 R8 2.02851 0.00130 0.00000 0.00385 0.00385 2.03235 R9 2.00830 0.00673 0.00000 0.02943 0.02962 2.03792 R10 2.02862 0.00100 0.00000 0.00301 0.00301 2.03163 R11 4.01610 -0.00359 0.00000 0.10922 0.10970 4.12581 R12 5.68323 -0.00054 0.00000 0.02671 0.02594 5.70917 R13 4.45666 -0.00189 0.00000 0.01901 0.01772 4.47437 R14 4.38410 0.00090 0.00000 0.06383 0.06445 4.44855 R15 2.62953 0.00811 0.00000 -0.01759 -0.01747 2.61206 R16 2.02071 0.00029 0.00000 0.01126 0.01187 2.03258 R17 2.02906 -0.00057 0.00000 -0.00080 -0.00080 2.02826 R18 2.02349 -0.00079 0.00000 -0.00121 -0.00121 2.02228 R19 2.02828 -0.00037 0.00000 0.00269 0.00262 2.03090 A1 2.11286 -0.00086 0.00000 -0.01452 -0.01369 2.09917 A2 2.06778 -0.00090 0.00000 0.03467 0.03421 2.10199 A3 1.76117 0.00395 0.00000 0.03001 0.02878 1.78995 A4 2.00560 0.00048 0.00000 -0.01388 -0.01438 1.99123 A5 1.54997 -0.00057 0.00000 -0.04451 -0.04393 1.50604 A6 1.81155 -0.00077 0.00000 -0.00667 -0.00732 1.80423 A7 2.13947 -0.00272 0.00000 -0.04495 -0.04411 2.09536 A8 2.06385 0.00174 0.00000 0.02607 0.02553 2.08938 A9 2.05780 0.00090 0.00000 0.01654 0.01613 2.07394 A10 2.13787 -0.00272 0.00000 -0.02653 -0.02674 2.11113 A11 2.05646 0.00112 0.00000 0.01090 0.01082 2.06728 A12 2.06650 0.00152 0.00000 0.01199 0.01211 2.07861 A13 2.11346 0.00008 0.00000 0.00160 0.00215 2.11560 A14 2.09394 -0.00232 0.00000 -0.01347 -0.01326 2.08068 A15 1.74005 0.00380 0.00000 0.04981 0.04974 1.78979 A16 1.98169 0.00109 0.00000 0.01923 0.01829 1.99997 A17 1.55216 -0.00088 0.00000 -0.05044 -0.05013 1.50204 A18 1.82221 -0.00040 0.00000 -0.01867 -0.01829 1.80393 A19 0.81738 -0.00058 0.00000 0.03602 0.03597 0.85335 A20 1.12205 -0.00101 0.00000 0.04567 0.04582 1.16787 A21 1.42276 -0.00139 0.00000 0.02647 0.02636 1.44912 A22 1.91403 -0.00096 0.00000 -0.00823 -0.00783 1.90621 A23 1.59436 0.00095 0.00000 -0.00180 -0.00216 1.59219 A24 1.62209 0.00102 0.00000 -0.00806 -0.00832 1.61377 A25 2.05479 0.00262 0.00000 0.04715 0.04737 2.10216 A26 2.04478 0.00055 0.00000 0.05985 0.05975 2.10453 A27 2.08471 -0.00395 0.00000 -0.10744 -0.10752 1.97719 A28 1.93054 -0.00141 0.00000 -0.03998 -0.03973 1.89081 A29 1.58248 0.00222 0.00000 -0.00575 -0.00517 1.57731 A30 1.59617 0.00198 0.00000 0.01001 0.01015 1.60632 A31 1.73878 -0.00245 0.00000 -0.03664 -0.03635 1.70243 A32 2.03891 0.00403 0.00000 -0.00130 -0.00116 2.03775 A33 2.09055 0.00036 0.00000 0.00969 0.00904 2.09960 A34 2.05105 0.00039 0.00000 0.05113 0.05149 2.10254 A35 2.04905 -0.00214 0.00000 -0.04866 -0.04883 2.00022 A36 0.77330 -0.00206 0.00000 -0.00640 -0.00565 0.76764 D1 0.66356 0.00134 0.00000 -0.07926 -0.07906 0.58450 D2 -2.70709 0.00107 0.00000 -0.08867 -0.08878 -2.79586 D3 -2.96008 -0.00151 0.00000 -0.06804 -0.06805 -3.02814 D4 -0.04754 -0.00179 0.00000 -0.07744 -0.07777 -0.12531 D5 -0.99866 -0.00021 0.00000 -0.04120 -0.04091 -1.03957 D6 1.91388 -0.00049 0.00000 -0.05061 -0.05062 1.86325 D7 -1.90182 -0.00451 0.00000 0.01791 0.01754 -1.88428 D8 1.70578 -0.00141 0.00000 -0.00559 -0.00551 1.70026 D9 0.82485 0.00191 0.00000 0.06976 0.07045 0.89530 D10 -1.27266 -0.00113 0.00000 0.02119 0.02174 -1.25093 D11 2.92352 0.00271 0.00000 0.12952 0.13005 3.05357 D12 -1.29454 0.00254 0.00000 0.09129 0.09184 -1.20271 D13 2.89112 -0.00049 0.00000 0.04272 0.04313 2.93425 D14 0.80412 0.00334 0.00000 0.15106 0.15144 0.95557 D15 2.97477 0.00227 0.00000 0.11792 0.11795 3.09271 D16 0.87725 -0.00076 0.00000 0.06935 0.06924 0.94648 D17 -1.20975 0.00307 0.00000 0.17769 0.17755 -1.03220 D18 -0.00998 0.00009 0.00000 0.02687 0.02636 0.01639 D19 2.90221 -0.00007 0.00000 0.01024 0.00977 2.91197 D20 -2.92327 0.00026 0.00000 0.03502 0.03473 -2.88853 D21 -0.01108 0.00010 0.00000 0.01840 0.01814 0.00705 D22 -0.63018 -0.00171 0.00000 0.02960 0.02908 -0.60110 D23 2.99302 0.00078 0.00000 0.00686 0.00683 2.99985 D24 1.02169 -0.00038 0.00000 0.00084 0.00061 1.02229 D25 2.74208 -0.00150 0.00000 0.04649 0.04599 2.78807 D26 0.08209 0.00099 0.00000 0.02375 0.02373 0.10583 D27 -1.88924 -0.00018 0.00000 0.01773 0.01751 -1.87172 D28 1.75738 0.00392 0.00000 0.02773 0.02795 1.78533 D29 2.12727 0.00439 0.00000 0.03577 0.03559 2.16285 D30 -1.83723 0.00072 0.00000 0.04106 0.04138 -1.79585 D31 -1.46735 0.00118 0.00000 0.04909 0.04902 -1.41832 D32 -0.90408 -0.00099 0.00000 0.00793 0.00822 -0.89586 D33 1.23130 0.00006 0.00000 0.00590 0.00655 1.23785 D34 -3.00230 -0.00196 0.00000 -0.04273 -0.04227 -3.04457 D35 1.21451 -0.00076 0.00000 0.00414 0.00361 1.21812 D36 -2.93329 0.00028 0.00000 0.00210 0.00193 -2.93136 D37 -0.88370 -0.00173 0.00000 -0.04652 -0.04688 -0.93059 D38 -3.07797 0.00009 0.00000 0.00855 0.00874 -3.06923 D39 -0.94258 0.00113 0.00000 0.00651 0.00706 -0.93553 D40 1.10700 -0.00088 0.00000 -0.04211 -0.04176 1.06525 D41 2.78979 -0.00117 0.00000 0.06514 0.06476 2.85456 D42 -2.04484 -0.00033 0.00000 0.02020 0.01977 -2.02507 D43 0.23384 0.00080 0.00000 0.00223 0.00205 0.23589 D44 0.04479 -0.00057 0.00000 -0.03775 -0.03687 0.00791 D45 -1.75768 -0.00261 0.00000 -0.00848 -0.00818 -1.76586 D46 1.84406 0.00121 0.00000 -0.02431 -0.02467 1.81939 D47 1.83344 0.00128 0.00000 -0.02230 -0.02146 1.81198 D48 2.27604 0.00273 0.00000 -0.02004 -0.01941 2.25663 D49 0.03098 -0.00076 0.00000 0.00696 0.00723 0.03821 D50 -2.65047 0.00305 0.00000 -0.00886 -0.00926 -2.65973 D51 -1.77304 -0.00150 0.00000 -0.05254 -0.05166 -1.82470 D52 -1.33045 -0.00005 0.00000 -0.05027 -0.04960 -1.38005 D53 2.70768 -0.00354 0.00000 -0.02327 -0.02297 2.68471 D54 0.02623 0.00027 0.00000 -0.03910 -0.03945 -0.01322 D55 -2.10056 -0.00089 0.00000 0.01849 0.01846 -2.08210 D56 1.51685 0.00067 0.00000 0.00248 0.00414 1.52099 Item Value Threshold Converged? Maximum Force 0.015669 0.000450 NO RMS Force 0.003078 0.000300 NO Maximum Displacement 0.226673 0.001800 NO RMS Displacement 0.048059 0.001200 NO Predicted change in Energy= 1.121958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420965 1.393556 0.485338 2 6 0 1.298522 0.697074 -0.311325 3 6 0 1.298799 -0.689876 -0.297195 4 6 0 0.412165 -1.392831 0.495962 5 1 0 0.134234 1.003173 1.449186 6 1 0 0.342406 2.462639 0.403898 7 1 0 1.824585 1.207743 -1.098115 8 1 0 1.832521 -1.209984 -1.072615 9 1 0 0.106566 -1.018287 1.459970 10 1 0 0.345323 -2.460513 0.389132 11 6 0 -1.517899 0.690592 -0.218339 12 6 0 -1.526345 -0.691613 -0.223201 13 1 0 -1.408659 1.238187 -1.137640 14 1 0 -2.043558 1.237198 0.541198 15 1 0 -1.389128 -1.229133 -1.138327 16 1 0 -2.049894 -1.236035 0.541319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374724 0.000000 3 C 2.392413 1.387021 0.000000 4 C 2.786422 2.409366 1.381798 0.000000 5 H 1.078710 2.132759 2.696752 2.593592 0.000000 6 H 1.075055 2.131414 3.368170 3.857201 1.807209 7 H 2.124147 1.075437 2.125766 3.361399 3.063965 8 H 3.346361 2.121694 1.075476 2.123977 3.760548 9 H 2.620256 2.738743 2.148699 1.078418 2.021678 10 H 3.856011 3.371881 2.124928 1.075093 3.628414 11 C 2.179109 2.817963 3.137785 2.928486 2.368098 12 C 2.939724 3.148983 2.826113 2.183283 2.902878 13 H 2.450657 2.881740 3.428425 3.592536 3.021161 14 H 2.470110 3.491136 3.948147 3.598566 2.371073 15 H 3.576482 3.408470 2.867621 2.437695 3.741530 16 H 3.608743 3.959267 3.495016 2.467464 3.257098 6 7 8 9 10 6 H 0.000000 7 H 2.455130 0.000000 8 H 4.229503 2.417875 0.000000 9 H 3.645238 3.801395 3.070775 0.000000 10 H 4.923175 4.225662 2.431519 1.812102 0.000000 11 C 2.643495 3.494803 3.945541 2.894111 3.710806 12 C 3.719515 3.949907 3.503169 2.367737 2.647092 13 H 2.634739 3.233628 4.062390 3.759675 4.368966 14 H 2.685774 4.201279 4.859741 3.248751 4.404877 15 H 4.359570 4.033353 3.222376 3.005446 2.618729 16 H 4.407059 4.865324 4.204594 2.354071 2.694359 11 12 13 14 15 11 C 0.000000 12 C 1.382240 0.000000 13 H 1.075596 2.138733 0.000000 14 H 1.073309 2.138253 1.794880 0.000000 15 H 2.132676 1.070146 2.467398 3.054811 0.000000 16 H 2.138222 1.074704 3.058081 2.473241 1.804957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433468 1.385211 0.497211 2 6 0 1.310916 0.680078 -0.291928 3 6 0 1.292615 -0.706795 -0.283186 4 6 0 0.387554 -1.400833 0.496905 5 1 0 0.130378 0.995088 1.456146 6 1 0 0.370062 2.455542 0.419020 7 1 0 1.852835 1.186628 -1.070578 8 1 0 1.828376 -1.231069 -1.054383 9 1 0 0.075752 -1.025851 1.458754 10 1 0 0.307791 -2.467123 0.385159 11 6 0 -1.506235 0.710766 -0.231618 12 6 0 -1.532973 -0.671177 -0.241948 13 1 0 -1.379040 1.260283 -1.147456 14 1 0 -2.033397 1.261487 0.523894 15 1 0 -1.392260 -1.207059 -1.157504 16 1 0 -2.072567 -1.211426 0.514331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5015829 3.6382909 2.3777176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.0235480018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.001339 -0.001618 0.018745 Ang= -2.16 deg. 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 canonical form, NReq=4724212. 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) = -231.602819832 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008813532 0.001132142 0.005377147 2 6 -0.000849557 -0.002054549 0.000091803 3 6 -0.003282150 -0.001893488 0.000514524 4 6 -0.003701842 0.002204416 0.000024729 5 1 0.003334513 0.003015536 -0.004343881 6 1 0.000289864 -0.000517935 -0.000931167 7 1 0.000116759 0.000149184 0.001726465 8 1 -0.000266491 -0.000526579 0.001378666 9 1 0.004109005 -0.002518148 -0.004487435 10 1 -0.000042028 0.000294965 0.000878055 11 6 0.005521967 0.008695308 -0.003343971 12 6 0.009334487 -0.004835706 0.001879148 13 1 -0.001054974 -0.004311687 0.001030360 14 1 -0.000950034 -0.002325074 0.002138078 15 1 -0.003098056 0.001507451 -0.001846801 16 1 -0.000647932 0.001984164 -0.000085720 ------------------------------------------------------------------- Cartesian Forces: Max 0.009334487 RMS 0.003286401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005618026 RMS 0.001456855 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.01521 0.00044 0.01508 0.02179 0.02412 Eigenvalues --- 0.02568 0.02863 0.03063 0.03611 0.03734 Eigenvalues --- 0.04201 0.04564 0.04924 0.05263 0.05871 Eigenvalues --- 0.06561 0.06791 0.07128 0.07822 0.07961 Eigenvalues --- 0.08632 0.09157 0.09997 0.13081 0.13337 Eigenvalues --- 0.15634 0.15679 0.18322 0.28988 0.32674 Eigenvalues --- 0.34509 0.36670 0.36672 0.36689 0.36692 Eigenvalues --- 0.36758 0.37024 0.37129 0.40427 0.45854 Eigenvalues --- 0.47531 0.483711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D17 D14 D51 1 0.41436 0.29103 -0.26545 -0.23835 0.20960 D52 D41 D11 D16 D15 1 0.19158 -0.18469 -0.18315 -0.17795 -0.17456 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03097 -0.03097 -0.00854 0.00044 2 R2 -0.03496 0.03496 -0.00088 -0.01521 3 R3 -0.00361 0.00361 0.00040 0.01508 4 R4 -0.36612 0.36612 -0.00027 0.02179 5 R5 -0.04602 0.04602 0.00014 0.02412 6 R6 -0.00457 0.00457 -0.00005 0.02568 7 R7 -0.00187 0.00187 -0.00005 0.02863 8 R8 -0.00457 0.00457 0.00027 0.03063 9 R9 -0.04975 0.04975 0.00036 0.03611 10 R10 -0.00362 0.00362 0.00032 0.03734 11 R11 -0.37754 0.37754 -0.00042 0.04201 12 R12 -0.09237 0.09237 0.00000 0.04564 13 R13 -0.12122 0.12122 -0.00027 0.04924 14 R14 -0.13171 0.13171 0.00007 0.05263 15 R15 0.06188 -0.06188 0.00111 0.05871 16 R16 -0.02444 0.02444 0.00081 0.06561 17 R17 -0.00013 0.00013 0.00005 0.06791 18 R18 -0.00001 0.00001 0.00093 0.07128 19 R19 -0.00233 0.00233 0.00022 0.07822 20 A1 0.01153 -0.01153 0.00099 0.07961 21 A2 -0.06509 0.06509 -0.00052 0.08632 22 A3 -0.03276 0.03276 -0.00039 0.09157 23 A4 0.01506 -0.01506 -0.00203 0.09997 24 A5 0.12214 -0.12214 -0.00138 0.13081 25 A6 0.01498 -0.01498 0.00029 0.13337 26 A7 0.05627 -0.05627 -0.00033 0.15634 27 A8 -0.03454 0.03454 0.00062 0.15679 28 A9 -0.01823 0.01823 0.00109 0.18322 29 A10 0.02386 -0.02386 -0.00263 0.28988 30 A11 -0.00982 0.00982 -0.00325 0.32674 31 A12 -0.01004 0.01004 -0.00029 0.34509 32 A13 -0.00786 0.00786 -0.00056 0.36670 33 A14 0.01169 -0.01169 -0.00042 0.36672 34 A15 -0.07439 0.07439 -0.00020 0.36689 35 A16 -0.04108 0.04108 -0.00009 0.36692 36 A17 0.12514 -0.12514 0.00041 0.36758 37 A18 0.03880 -0.03880 -0.00118 0.37024 38 A19 -0.12069 0.12069 0.00018 0.37129 39 A20 -0.13090 0.13090 -0.00020 0.40427 40 A21 -0.09057 0.09057 -0.00215 0.45854 41 A22 0.00549 -0.00549 -0.00084 0.47531 42 A23 0.02073 -0.02073 0.00142 0.48371 43 A24 0.05245 -0.05245 0.000001000.00000 44 A25 -0.08230 0.08230 0.000001000.00000 45 A26 -0.11641 0.11641 0.000001000.00000 46 A27 0.17822 -0.17822 0.000001000.00000 47 A28 0.07740 -0.07740 0.000001000.00000 48 A29 0.01977 -0.01977 0.000001000.00000 49 A30 0.01757 -0.01757 0.000001000.00000 50 A31 0.06214 -0.06214 0.000001000.00000 51 A32 0.02679 -0.02679 0.000001000.00000 52 A33 -0.02441 0.02441 0.000001000.00000 53 A34 -0.09694 0.09694 0.000001000.00000 54 A35 0.07811 -0.07811 0.000001000.00000 55 A36 -0.01943 0.01943 0.000001000.00000 56 D1 0.18647 -0.18647 0.000001000.00000 57 D2 0.20070 -0.20070 0.000001000.00000 58 D3 0.09648 -0.09648 0.000001000.00000 59 D4 0.11070 -0.11070 0.000001000.00000 60 D5 0.05829 -0.05829 0.000001000.00000 61 D6 0.07251 -0.07251 0.000001000.00000 62 D7 -0.07332 0.07332 0.000001000.00000 63 D8 0.03184 -0.03184 0.000001000.00000 64 D9 -0.10417 0.10417 0.000001000.00000 65 D10 -0.02487 0.02487 0.000001000.00000 66 D11 -0.20677 0.20677 0.000001000.00000 67 D12 -0.14108 0.14108 0.000001000.00000 68 D13 -0.06178 0.06178 0.000001000.00000 69 D14 -0.24368 0.24368 0.000001000.00000 70 D15 -0.18533 0.18533 0.000001000.00000 71 D16 -0.10603 0.10603 0.000001000.00000 72 D17 -0.28793 0.28793 0.000001000.00000 73 D18 -0.03715 0.03715 0.000001000.00000 74 D19 -0.02023 0.02023 0.000001000.00000 75 D20 -0.04891 0.04891 0.000001000.00000 76 D21 -0.03200 0.03200 0.000001000.00000 77 D22 -0.11313 0.11313 0.000001000.00000 78 D23 -0.00991 0.00991 0.000001000.00000 79 D24 -0.01139 0.01139 0.000001000.00000 80 D25 -0.13023 0.13023 0.000001000.00000 81 D26 -0.02701 0.02701 0.000001000.00000 82 D27 -0.02849 0.02849 0.000001000.00000 83 D28 -0.01185 0.01185 0.000001000.00000 84 D29 -0.01563 0.01563 0.000001000.00000 85 D30 -0.09807 0.09807 0.000001000.00000 86 D31 -0.10185 0.10185 0.000001000.00000 87 D32 -0.02800 0.02800 0.000001000.00000 88 D33 -0.02964 0.02964 0.000001000.00000 89 D34 0.04979 -0.04979 0.000001000.00000 90 D35 -0.01274 0.01274 0.000001000.00000 91 D36 -0.01438 0.01438 0.000001000.00000 92 D37 0.06504 -0.06504 0.000001000.00000 93 D38 -0.02504 0.02504 0.000001000.00000 94 D39 -0.02667 0.02667 0.000001000.00000 95 D40 0.05275 -0.05275 0.000001000.00000 96 D41 -0.10446 0.10446 0.000001000.00000 97 D42 -0.04528 0.04528 0.000001000.00000 98 D43 -0.01298 0.01298 0.000001000.00000 99 D44 0.05939 -0.05939 0.000001000.00000 100 D45 -0.00551 0.00551 0.000001000.00000 101 D46 0.08758 -0.08758 0.000001000.00000 102 D47 0.04835 -0.04835 0.000001000.00000 103 D48 0.05541 -0.05541 0.000001000.00000 104 D49 -0.01655 0.01655 0.000001000.00000 105 D50 0.07654 -0.07654 0.000001000.00000 106 D51 0.04922 -0.04922 0.000001000.00000 107 D52 0.05629 -0.05629 0.000001000.00000 108 D53 -0.01568 0.01568 0.000001000.00000 109 D54 0.07741 -0.07741 0.000001000.00000 110 D55 -0.03139 0.03139 0.000001000.00000 111 D56 0.04016 -0.04016 0.000001000.00000 RFO step: Lambda0=8.764307909D-03 Lambda=-1.52612747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.05566801 RMS(Int)= 0.00576775 Iteration 2 RMS(Cart)= 0.00464347 RMS(Int)= 0.00072909 Iteration 3 RMS(Cart)= 0.00004275 RMS(Int)= 0.00072765 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59785 0.00148 0.00000 0.01010 0.01085 2.60870 R2 2.03847 -0.00539 0.00000 0.01619 0.01734 2.05581 R3 2.03156 -0.00047 0.00000 0.00227 0.00227 2.03383 R4 4.11792 -0.00392 0.00000 0.03418 0.03508 4.15300 R5 2.62109 0.00201 0.00000 0.00786 0.00772 2.62881 R6 2.03228 -0.00114 0.00000 -0.00005 -0.00005 2.03223 R7 2.61122 -0.00457 0.00000 0.02517 0.02430 2.63552 R8 2.03235 -0.00087 0.00000 0.00150 0.00150 2.03386 R9 2.03792 -0.00562 0.00000 0.02130 0.02128 2.05920 R10 2.03163 -0.00038 0.00000 0.00290 0.00290 2.03453 R11 4.12581 -0.00271 0.00000 0.09406 0.09418 4.21999 R12 5.70917 -0.00101 0.00000 0.00908 0.00798 5.71714 R13 4.47437 -0.00095 0.00000 0.00638 0.00545 4.47983 R14 4.44855 0.00008 0.00000 0.11279 0.11314 4.56169 R15 2.61206 0.00175 0.00000 -0.00432 -0.00413 2.60792 R16 2.03258 -0.00246 0.00000 0.01363 0.01479 2.04737 R17 2.02826 0.00079 0.00000 0.00261 0.00261 2.03087 R18 2.02228 0.00042 0.00000 -0.00014 -0.00014 2.02215 R19 2.03090 -0.00038 0.00000 0.00216 0.00222 2.03312 A1 2.09917 -0.00065 0.00000 -0.03640 -0.03540 2.06377 A2 2.10199 0.00098 0.00000 0.06222 0.06149 2.16349 A3 1.78995 -0.00252 0.00000 0.02330 0.02147 1.81142 A4 1.99123 -0.00045 0.00000 -0.02607 -0.02637 1.96485 A5 1.50604 0.00250 0.00000 -0.03597 -0.03491 1.47113 A6 1.80423 0.00038 0.00000 -0.00254 -0.00409 1.80014 A7 2.09536 0.00216 0.00000 -0.04861 -0.04739 2.04797 A8 2.08938 -0.00165 0.00000 0.02368 0.02277 2.11215 A9 2.07394 -0.00056 0.00000 0.01953 0.01884 2.09277 A10 2.11113 0.00034 0.00000 -0.02500 -0.02542 2.08571 A11 2.06728 0.00065 0.00000 0.01946 0.01928 2.08656 A12 2.07861 -0.00100 0.00000 -0.00044 -0.00024 2.07837 A13 2.11560 -0.00093 0.00000 -0.00985 -0.00932 2.10629 A14 2.08068 0.00120 0.00000 -0.00655 -0.00629 2.07439 A15 1.78979 -0.00151 0.00000 0.05415 0.05402 1.84381 A16 1.99997 -0.00051 0.00000 0.02021 0.01935 2.01933 A17 1.50204 0.00195 0.00000 -0.04575 -0.04540 1.45664 A18 1.80393 0.00004 0.00000 -0.02082 -0.02049 1.78344 A19 0.85335 -0.00083 0.00000 0.02140 0.02220 0.87554 A20 1.16787 -0.00072 0.00000 0.04275 0.04284 1.21071 A21 1.44912 -0.00048 0.00000 0.02270 0.02252 1.47164 A22 1.90621 0.00020 0.00000 0.00835 0.00770 1.91391 A23 1.59219 0.00228 0.00000 0.00339 0.00301 1.59520 A24 1.61377 -0.00087 0.00000 0.00504 0.00343 1.61720 A25 2.10216 -0.00198 0.00000 0.03466 0.03497 2.13713 A26 2.10453 -0.00039 0.00000 0.08021 0.07950 2.18403 A27 1.97719 0.00179 0.00000 -0.13402 -0.13370 1.84349 A28 1.89081 0.00145 0.00000 -0.05292 -0.05273 1.83808 A29 1.57731 0.00120 0.00000 -0.03029 -0.02987 1.54743 A30 1.60632 -0.00003 0.00000 0.03707 0.03726 1.64357 A31 1.70243 0.00175 0.00000 -0.04349 -0.04343 1.65900 A32 2.03775 0.00006 0.00000 -0.02701 -0.02705 2.01071 A33 2.09960 -0.00103 0.00000 0.00741 0.00526 2.10486 A34 2.10254 -0.00092 0.00000 0.06276 0.06361 2.16615 A35 2.00022 0.00091 0.00000 -0.05398 -0.05379 1.94643 A36 0.76764 -0.00062 0.00000 -0.01820 -0.01600 0.75164 D1 0.58450 0.00152 0.00000 -0.08631 -0.08581 0.49869 D2 -2.79586 0.00123 0.00000 -0.10948 -0.10928 -2.90514 D3 -3.02814 0.00112 0.00000 -0.09377 -0.09422 -3.12236 D4 -0.12531 0.00083 0.00000 -0.11694 -0.11769 -0.24301 D5 -1.03957 0.00022 0.00000 -0.04830 -0.04806 -1.08762 D6 1.86325 -0.00007 0.00000 -0.07148 -0.07153 1.79173 D7 -1.88428 0.00170 0.00000 0.04347 0.04317 -1.84111 D8 1.70026 0.00170 0.00000 0.02755 0.02748 1.72774 D9 0.89530 -0.00103 0.00000 0.09617 0.09734 0.99264 D10 -1.25093 0.00010 0.00000 0.05488 0.05570 -1.19522 D11 3.05357 -0.00179 0.00000 0.18874 0.18934 -3.04027 D12 -1.20271 -0.00078 0.00000 0.14015 0.14072 -1.06199 D13 2.93425 0.00035 0.00000 0.09887 0.09908 3.03333 D14 0.95557 -0.00154 0.00000 0.23272 0.23272 1.18828 D15 3.09271 -0.00091 0.00000 0.17537 0.17557 -3.01490 D16 0.94648 0.00022 0.00000 0.13408 0.13394 1.08042 D17 -1.03220 -0.00166 0.00000 0.26794 0.26757 -0.76463 D18 0.01639 -0.00049 0.00000 0.03240 0.03184 0.04823 D19 2.91197 -0.00067 0.00000 0.00486 0.00415 2.91612 D20 -2.88853 -0.00005 0.00000 0.05470 0.05437 -2.83416 D21 0.00705 -0.00023 0.00000 0.02716 0.02668 0.03373 D22 -0.60110 -0.00131 0.00000 0.01532 0.01506 -0.58603 D23 2.99985 -0.00058 0.00000 0.00067 0.00074 3.00059 D24 1.02229 -0.00014 0.00000 -0.00844 -0.00894 1.01335 D25 2.78807 -0.00135 0.00000 0.04032 0.03990 2.82797 D26 0.10583 -0.00062 0.00000 0.02567 0.02557 0.13140 D27 -1.87172 -0.00018 0.00000 0.01656 0.01589 -1.85583 D28 1.78533 -0.00064 0.00000 0.03511 0.03561 1.82095 D29 2.16285 -0.00082 0.00000 0.04046 0.04008 2.20294 D30 -1.79585 -0.00091 0.00000 0.04297 0.04348 -1.75236 D31 -1.41832 -0.00109 0.00000 0.04832 0.04795 -1.37037 D32 -0.89586 0.00038 0.00000 0.03090 0.03083 -0.86503 D33 1.23785 0.00006 0.00000 0.01541 0.01655 1.25440 D34 -3.04457 0.00102 0.00000 -0.03903 -0.03847 -3.08304 D35 1.21812 -0.00023 0.00000 0.01372 0.01269 1.23081 D36 -2.93136 -0.00055 0.00000 -0.00177 -0.00159 -2.93294 D37 -0.93059 0.00041 0.00000 -0.05621 -0.05661 -0.98719 D38 -3.06923 -0.00031 0.00000 0.02334 0.02307 -3.04616 D39 -0.93553 -0.00063 0.00000 0.00784 0.00879 -0.92673 D40 1.06525 0.00033 0.00000 -0.04659 -0.04623 1.01902 D41 2.85456 0.00028 0.00000 0.13740 0.13758 2.99214 D42 -2.02507 -0.00068 0.00000 0.03446 0.03364 -1.99143 D43 0.23589 -0.00061 0.00000 -0.00522 -0.00497 0.23092 D44 0.00791 -0.00100 0.00000 -0.05957 -0.05822 -0.05031 D45 -1.76586 -0.00299 0.00000 0.00994 0.01054 -1.75532 D46 1.81939 -0.00050 0.00000 -0.01882 -0.01871 1.80068 D47 1.81198 0.00102 0.00000 -0.03230 -0.03070 1.78128 D48 2.25663 -0.00006 0.00000 -0.02983 -0.02841 2.22822 D49 0.03821 -0.00097 0.00000 0.03721 0.03807 0.07628 D50 -2.65973 0.00152 0.00000 0.00845 0.00881 -2.65091 D51 -1.82470 0.00016 0.00000 -0.11353 -0.11333 -1.93802 D52 -1.38005 -0.00092 0.00000 -0.11107 -0.11104 -1.49108 D53 2.68471 -0.00183 0.00000 -0.04402 -0.04456 2.64015 D54 -0.01322 0.00067 0.00000 -0.07278 -0.07381 -0.08703 D55 -2.08210 -0.00081 0.00000 0.02578 0.02748 -2.05462 D56 1.52099 0.00047 0.00000 0.04834 0.04819 1.56918 Item Value Threshold Converged? Maximum Force 0.005618 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.272412 0.001800 NO RMS Displacement 0.058205 0.001200 NO Predicted change in Energy= 9.405686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437658 1.355447 0.494139 2 6 0 1.333791 0.714526 -0.337637 3 6 0 1.348358 -0.676243 -0.310638 4 6 0 0.435826 -1.357141 0.494804 5 1 0 0.146375 0.859019 1.417293 6 1 0 0.324608 2.424474 0.546385 7 1 0 1.817328 1.240309 -1.141534 8 1 0 1.871799 -1.216650 -1.080269 9 1 0 0.111759 -0.936247 1.446240 10 1 0 0.366280 -2.428184 0.410214 11 6 0 -1.524308 0.680376 -0.230244 12 6 0 -1.583740 -0.697903 -0.193372 13 1 0 -1.402646 1.232455 -1.154479 14 1 0 -2.052307 1.340205 0.433684 15 1 0 -1.440408 -1.273318 -1.084108 16 1 0 -2.109771 -1.259234 0.558767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380466 0.000000 3 C 2.367447 1.391108 0.000000 4 C 2.712588 2.406471 1.394659 0.000000 5 H 1.087889 2.123822 2.605291 2.417878 0.000000 6 H 1.076258 2.173447 3.375945 3.783602 1.800250 7 H 2.142935 1.075409 2.140909 3.366437 3.079783 8 H 3.339342 2.137848 1.076272 2.136027 3.677405 9 H 2.502912 2.720410 2.164117 1.089680 1.795833 10 H 3.785234 3.372237 2.133870 1.076626 3.445035 11 C 2.197672 2.860320 3.177906 2.918782 2.353183 12 C 2.962257 3.244650 2.934522 2.233120 2.830467 13 H 2.473820 2.902339 3.453002 3.578564 3.025381 14 H 2.490746 3.528750 4.023010 3.670179 2.456264 15 H 3.595608 3.493554 2.954990 2.453617 3.649897 16 H 3.651045 4.069077 3.613088 2.548282 3.211581 6 7 8 9 10 6 H 0.000000 7 H 2.545492 0.000000 8 H 4.277569 2.458327 0.000000 9 H 3.485612 3.787207 3.091863 0.000000 10 H 4.854747 4.239257 2.440479 1.834123 0.000000 11 C 2.657729 3.508633 3.981807 2.846188 3.694272 12 C 3.733400 4.027771 3.605056 2.370623 2.675960 13 H 2.701343 3.220010 4.089696 3.709506 4.356333 14 H 2.614970 4.179159 4.922212 3.300104 4.477819 15 H 4.409927 4.115150 3.312693 2.987557 2.613586 16 H 4.415435 4.955890 4.305944 2.413944 2.742141 11 12 13 14 15 11 C 0.000000 12 C 1.380052 0.000000 13 H 1.083422 2.163979 0.000000 14 H 1.074690 2.183263 1.719282 0.000000 15 H 2.133786 1.070073 2.507045 3.083604 0.000000 16 H 2.174257 1.075879 3.105439 2.603081 1.774059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470476 1.332529 0.517080 2 6 0 1.357025 0.667104 -0.305674 3 6 0 1.321275 -0.723472 -0.291501 4 6 0 0.371408 -1.378136 0.492235 5 1 0 0.145987 0.838812 1.430564 6 1 0 0.394946 2.404433 0.577480 7 1 0 1.872647 1.182187 -1.096451 8 1 0 1.837974 -1.275584 -1.057371 9 1 0 0.046562 -0.954230 1.442067 10 1 0 0.264962 -2.445196 0.396445 11 6 0 -1.501871 0.734909 -0.246112 12 6 0 -1.611281 -0.640608 -0.223180 13 1 0 -1.344858 1.290355 -1.162971 14 1 0 -2.017054 1.407455 0.415120 15 1 0 -1.473594 -1.212957 -1.116777 16 1 0 -2.169762 -1.189230 0.514809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6016725 3.4808536 2.3415092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 226.9189265637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.002128 0.000111 0.010356 Ang= -1.21 deg. 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 canonical form, NReq=4724198. 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) = -231.593225074 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004233299 -0.000371528 0.011833454 2 6 -0.013674508 0.005297004 0.006683790 3 6 -0.020548748 -0.012521570 0.005085319 4 6 0.008631330 0.002579858 -0.000143179 5 1 0.006081945 0.010920249 -0.009300048 6 1 0.002171500 -0.001321458 -0.007156627 7 1 0.002450527 0.000478296 0.004355555 8 1 -0.000150258 0.000495100 0.002351128 9 1 0.006696577 -0.010864421 -0.012200773 10 1 0.000089384 0.001680753 0.002470625 11 6 -0.003832612 0.019045822 -0.013350412 12 6 0.011250060 -0.001267974 -0.003842629 13 1 0.004676420 -0.015364841 -0.000699713 14 1 -0.000391157 -0.011488689 0.013462954 15 1 -0.000749130 0.004314286 -0.004510840 16 1 0.001531970 0.008389112 0.004961395 ------------------------------------------------------------------- Cartesian Forces: Max 0.020548748 RMS 0.008117976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020029502 RMS 0.004574286 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01378 0.00261 0.01445 0.02160 0.02429 Eigenvalues --- 0.02586 0.02826 0.03116 0.03472 0.03586 Eigenvalues --- 0.04054 0.04439 0.04989 0.05215 0.05943 Eigenvalues --- 0.06668 0.06943 0.07123 0.07957 0.08137 Eigenvalues --- 0.08659 0.08895 0.09997 0.12781 0.13144 Eigenvalues --- 0.15511 0.15584 0.18245 0.29343 0.32853 Eigenvalues --- 0.34325 0.36670 0.36672 0.36688 0.36692 Eigenvalues --- 0.36758 0.37088 0.37129 0.40693 0.45656 Eigenvalues --- 0.47682 0.483951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 D17 R11 D14 D51 1 0.39623 -0.26993 0.26148 -0.23639 0.23322 D52 D41 D11 D16 D15 1 0.21205 -0.18825 -0.18100 -0.17862 -0.17007 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03052 -0.03052 -0.02206 0.00261 2 R2 -0.02995 0.02995 0.00508 -0.01378 3 R3 -0.00377 0.00377 0.00282 0.01445 4 R4 -0.38775 0.38775 -0.00194 0.02160 5 R5 -0.04521 0.04521 0.00099 0.02429 6 R6 -0.00476 0.00476 -0.00013 0.02586 7 R7 -0.00190 0.00190 -0.00092 0.02826 8 R8 -0.00478 0.00478 0.00105 0.03116 9 R9 -0.05388 0.05388 0.00225 0.03472 10 R10 -0.00378 0.00378 0.00158 0.03586 11 R11 -0.39141 0.39141 -0.00290 0.04054 12 R12 -0.08572 0.08572 -0.00156 0.04439 13 R13 -0.12020 0.12020 0.00127 0.04989 14 R14 -0.14573 0.14573 0.00157 0.05215 15 R15 0.06050 -0.06050 -0.00306 0.05943 16 R16 -0.02340 0.02340 -0.00340 0.06668 17 R17 -0.00009 0.00009 -0.00270 0.06943 18 R18 0.00000 0.00000 -0.00121 0.07123 19 R19 -0.00049 0.00049 0.00268 0.07957 20 A1 0.01533 -0.01533 0.00466 0.08137 21 A2 -0.06459 0.06459 -0.00052 0.08659 22 A3 -0.03768 0.03768 -0.00144 0.08895 23 A4 0.01408 -0.01408 -0.00509 0.09997 24 A5 0.12670 -0.12670 -0.00514 0.12781 25 A6 0.01755 -0.01755 0.00189 0.13144 26 A7 0.05193 -0.05193 -0.00027 0.15511 27 A8 -0.03315 0.03315 -0.00006 0.15584 28 A9 -0.01529 0.01529 0.00240 0.18245 29 A10 0.02219 -0.02219 -0.00684 0.29343 30 A11 -0.00913 0.00913 -0.00919 0.32853 31 A12 -0.00904 0.00904 -0.00072 0.34325 32 A13 -0.00930 0.00930 -0.00079 0.36670 33 A14 0.01368 -0.01368 -0.00124 0.36672 34 A15 -0.08027 0.08027 -0.00109 0.36688 35 A16 -0.04076 0.04076 -0.00031 0.36692 36 A17 0.12817 -0.12817 0.00081 0.36758 37 A18 0.03953 -0.03953 -0.00342 0.37088 38 A19 -0.13200 0.13200 0.00053 0.37129 39 A20 -0.13605 0.13605 0.00319 0.40693 40 A21 -0.09257 0.09257 -0.00382 0.45656 41 A22 0.00072 -0.00072 -0.00949 0.47682 42 A23 0.01877 -0.01877 0.00332 0.48395 43 A24 0.05432 -0.05432 0.000001000.00000 44 A25 -0.08236 0.08236 0.000001000.00000 45 A26 -0.12255 0.12255 0.000001000.00000 46 A27 0.18803 -0.18803 0.000001000.00000 47 A28 0.07835 -0.07835 0.000001000.00000 48 A29 0.01680 -0.01680 0.000001000.00000 49 A30 0.01447 -0.01447 0.000001000.00000 50 A31 0.06442 -0.06442 0.000001000.00000 51 A32 0.02566 -0.02566 0.000001000.00000 52 A33 -0.02011 0.02011 0.000001000.00000 53 A34 -0.10148 0.10148 0.000001000.00000 54 A35 0.08382 -0.08382 0.000001000.00000 55 A36 -0.02399 0.02399 0.000001000.00000 56 D1 0.17485 -0.17485 0.000001000.00000 57 D2 0.18778 -0.18778 0.000001000.00000 58 D3 0.09274 -0.09274 0.000001000.00000 59 D4 0.10567 -0.10567 0.000001000.00000 60 D5 0.04397 -0.04397 0.000001000.00000 61 D6 0.05690 -0.05690 0.000001000.00000 62 D7 -0.05486 0.05486 0.000001000.00000 63 D8 0.03951 -0.03951 0.000001000.00000 64 D9 -0.09144 0.09144 0.000001000.00000 65 D10 -0.00967 0.00967 0.000001000.00000 66 D11 -0.20117 0.20117 0.000001000.00000 67 D12 -0.13509 0.13509 0.000001000.00000 68 D13 -0.05332 0.05332 0.000001000.00000 69 D14 -0.24481 0.24481 0.000001000.00000 70 D15 -0.17609 0.17609 0.000001000.00000 71 D16 -0.09432 0.09432 0.000001000.00000 72 D17 -0.28581 0.28581 0.000001000.00000 73 D18 -0.03564 0.03564 0.000001000.00000 74 D19 -0.02052 0.02052 0.000001000.00000 75 D20 -0.04546 0.04546 0.000001000.00000 76 D21 -0.03033 0.03033 0.000001000.00000 77 D22 -0.10789 0.10789 0.000001000.00000 78 D23 -0.00581 0.00581 0.000001000.00000 79 D24 -0.00513 0.00513 0.000001000.00000 80 D25 -0.12289 0.12289 0.000001000.00000 81 D26 -0.02082 0.02082 0.000001000.00000 82 D27 -0.02013 0.02013 0.000001000.00000 83 D28 -0.01896 0.01896 0.000001000.00000 84 D29 -0.02234 0.02234 0.000001000.00000 85 D30 -0.10505 0.10505 0.000001000.00000 86 D31 -0.10843 0.10843 0.000001000.00000 87 D32 -0.02816 0.02816 0.000001000.00000 88 D33 -0.03308 0.03308 0.000001000.00000 89 D34 0.05218 -0.05218 0.000001000.00000 90 D35 -0.00724 0.00724 0.000001000.00000 91 D36 -0.01216 0.01216 0.000001000.00000 92 D37 0.07310 -0.07310 0.000001000.00000 93 D38 -0.02630 0.02630 0.000001000.00000 94 D39 -0.03122 0.03122 0.000001000.00000 95 D40 0.05404 -0.05404 0.000001000.00000 96 D41 -0.08435 0.08435 0.000001000.00000 97 D42 -0.04096 0.04096 0.000001000.00000 98 D43 -0.01057 0.01057 0.000001000.00000 99 D44 0.04527 -0.04527 0.000001000.00000 100 D45 -0.01764 0.01764 0.000001000.00000 101 D46 0.07677 -0.07677 0.000001000.00000 102 D47 0.02582 -0.02582 0.000001000.00000 103 D48 0.03468 -0.03468 0.000001000.00000 104 D49 -0.03709 0.03709 0.000001000.00000 105 D50 0.05732 -0.05732 0.000001000.00000 106 D51 0.04486 -0.04486 0.000001000.00000 107 D52 0.05373 -0.05373 0.000001000.00000 108 D53 -0.01805 0.01805 0.000001000.00000 109 D54 0.07637 -0.07637 0.000001000.00000 110 D55 -0.01817 0.01817 0.000001000.00000 111 D56 0.03920 -0.03920 0.000001000.00000 RFO step: Lambda0=2.340351510D-02 Lambda=-1.57500178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.02832915 RMS(Int)= 0.00050271 Iteration 2 RMS(Cart)= 0.00038052 RMS(Int)= 0.00021483 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60870 -0.00966 0.00000 -0.02586 -0.02587 2.58283 R2 2.05581 -0.01369 0.00000 0.00306 0.00333 2.05914 R3 2.03383 -0.00189 0.00000 0.00021 0.00021 2.03404 R4 4.15300 -0.00366 0.00000 0.18717 0.18735 4.34035 R5 2.62881 0.01100 0.00000 0.02660 0.02647 2.65528 R6 2.03223 -0.00192 0.00000 0.00131 0.00131 2.03354 R7 2.63552 -0.02003 0.00000 -0.01978 -0.01988 2.61564 R8 2.03386 -0.00200 0.00000 0.00069 0.00069 2.03455 R9 2.05920 -0.01510 0.00000 0.01031 0.01044 2.06963 R10 2.03453 -0.00187 0.00000 -0.00007 -0.00007 2.03446 R11 4.21999 -0.00287 0.00000 0.16605 0.16630 4.38628 R12 5.71714 -0.00142 0.00000 0.04236 0.04198 5.75912 R13 4.47983 0.00070 0.00000 0.06515 0.06485 4.54468 R14 4.56169 -0.00142 0.00000 0.01904 0.01920 4.58089 R15 2.60792 -0.00425 0.00000 -0.03509 -0.03497 2.57295 R16 2.04737 -0.00545 0.00000 0.00281 0.00311 2.05048 R17 2.03087 0.00146 0.00000 -0.00051 -0.00051 2.03036 R18 2.02215 0.00133 0.00000 0.00069 0.00069 2.02284 R19 2.03312 0.00028 0.00000 -0.00093 -0.00103 2.03208 A1 2.06377 0.00002 0.00000 0.00908 0.00860 2.07237 A2 2.16349 0.00147 0.00000 0.00721 0.00691 2.17040 A3 1.81142 -0.00796 0.00000 -0.00045 -0.00060 1.81083 A4 1.96485 -0.00100 0.00000 0.00643 0.00573 1.97058 A5 1.47113 0.00498 0.00000 -0.04975 -0.04948 1.42164 A6 1.80014 0.00269 0.00000 -0.00458 -0.00439 1.79575 A7 2.04797 0.00687 0.00000 -0.00033 -0.00036 2.04761 A8 2.11215 -0.00389 0.00000 0.00288 0.00290 2.11505 A9 2.09277 -0.00307 0.00000 -0.00160 -0.00163 2.09114 A10 2.08571 0.00295 0.00000 0.00160 0.00148 2.08718 A11 2.08656 -0.00148 0.00000 -0.00345 -0.00342 2.08314 A12 2.07837 -0.00141 0.00000 0.00325 0.00330 2.08167 A13 2.10629 -0.00185 0.00000 0.00574 0.00549 2.11178 A14 2.07439 0.00442 0.00000 0.00202 0.00181 2.07620 A15 1.84381 -0.00660 0.00000 0.00824 0.00808 1.85189 A16 2.01933 -0.00212 0.00000 0.01145 0.01075 2.03008 A17 1.45664 0.00445 0.00000 -0.04473 -0.04451 1.41213 A18 1.78344 0.00072 0.00000 -0.00906 -0.00879 1.77465 A19 0.87554 -0.00074 0.00000 0.05840 0.05847 0.93401 A20 1.21071 -0.00087 0.00000 0.05226 0.05235 1.26306 A21 1.47164 0.00034 0.00000 0.04086 0.04091 1.51255 A22 1.91391 0.00126 0.00000 -0.00422 -0.00397 1.90994 A23 1.59520 0.00426 0.00000 -0.00989 -0.00971 1.58549 A24 1.61720 -0.00210 0.00000 -0.03448 -0.03439 1.58281 A25 2.13713 -0.00788 0.00000 0.01946 0.01925 2.15638 A26 2.18403 -0.00231 0.00000 0.02430 0.02388 2.20791 A27 1.84349 0.00938 0.00000 -0.02233 -0.02294 1.82055 A28 1.83808 0.00503 0.00000 -0.01190 -0.01172 1.82636 A29 1.54743 0.00044 0.00000 0.00736 0.00754 1.55497 A30 1.64357 -0.00179 0.00000 -0.02823 -0.02815 1.61543 A31 1.65900 0.00661 0.00000 -0.00700 -0.00675 1.65225 A32 2.01071 -0.00292 0.00000 -0.00078 -0.00091 2.00980 A33 2.10486 -0.00331 0.00000 0.00501 0.00492 2.10978 A34 2.16615 -0.00256 0.00000 0.01996 0.01952 2.18567 A35 1.94643 0.00457 0.00000 -0.01295 -0.01305 1.93338 A36 0.75164 -0.00003 0.00000 0.01859 0.01873 0.77037 D1 0.49869 0.00357 0.00000 -0.06029 -0.06013 0.43856 D2 -2.90514 0.00279 0.00000 -0.05655 -0.05650 -2.96165 D3 -3.12236 0.00451 0.00000 -0.00231 -0.00209 -3.12445 D4 -0.24301 0.00373 0.00000 0.00144 0.00154 -0.24147 D5 -1.08762 0.00207 0.00000 -0.00449 -0.00433 -1.09196 D6 1.79173 0.00130 0.00000 -0.00074 -0.00070 1.79102 D7 -1.84111 0.00703 0.00000 0.02759 0.02778 -1.81333 D8 1.72774 0.00556 0.00000 -0.02418 -0.02412 1.70362 D9 0.99264 -0.00422 0.00000 0.01000 0.01017 1.00281 D10 -1.19522 0.00215 0.00000 -0.00569 -0.00545 -1.20067 D11 -3.04027 -0.00741 0.00000 0.01855 0.01883 -3.02144 D12 -1.06199 -0.00523 0.00000 0.01183 0.01176 -1.05023 D13 3.03333 0.00114 0.00000 -0.00386 -0.00386 3.02947 D14 1.18828 -0.00842 0.00000 0.02039 0.02041 1.20870 D15 -3.01490 -0.00522 0.00000 0.01568 0.01553 -2.99937 D16 1.08042 0.00114 0.00000 -0.00001 -0.00009 1.08033 D17 -0.76463 -0.00841 0.00000 0.02423 0.02419 -0.74044 D18 0.04823 -0.00143 0.00000 0.00202 0.00204 0.05027 D19 2.91612 -0.00140 0.00000 0.00828 0.00820 2.92432 D20 -2.83416 -0.00051 0.00000 -0.00238 -0.00224 -2.83640 D21 0.03373 -0.00048 0.00000 0.00388 0.00391 0.03765 D22 -0.58603 -0.00155 0.00000 0.05573 0.05557 -0.53047 D23 3.00059 -0.00218 0.00000 0.00431 0.00431 3.00490 D24 1.01335 -0.00073 0.00000 0.00870 0.00858 1.02194 D25 2.82797 -0.00156 0.00000 0.05055 0.05047 2.87844 D26 0.13140 -0.00219 0.00000 -0.00086 -0.00078 0.13062 D27 -1.85583 -0.00074 0.00000 0.00353 0.00349 -1.85234 D28 1.82095 -0.00514 0.00000 -0.01631 -0.01643 1.80452 D29 2.20294 -0.00584 0.00000 -0.01761 -0.01754 2.18540 D30 -1.75236 -0.00294 0.00000 0.03133 0.03141 -1.72095 D31 -1.37037 -0.00364 0.00000 0.03003 0.03030 -1.34007 D32 -0.86503 0.00244 0.00000 0.00688 0.00692 -0.85811 D33 1.25440 -0.00019 0.00000 0.01272 0.01268 1.26708 D34 -3.08304 0.00442 0.00000 0.00014 -0.00002 -3.08306 D35 1.23081 0.00146 0.00000 0.00158 0.00159 1.23240 D36 -2.93294 -0.00117 0.00000 0.00742 0.00735 -2.92560 D37 -0.98719 0.00344 0.00000 -0.00516 -0.00536 -0.99255 D38 -3.04616 0.00010 0.00000 0.00527 0.00553 -3.04063 D39 -0.92673 -0.00253 0.00000 0.01110 0.01129 -0.91544 D40 1.01902 0.00208 0.00000 -0.00147 -0.00142 1.01760 D41 2.99214 0.00151 0.00000 0.00003 -0.00001 2.99212 D42 -1.99143 -0.00062 0.00000 0.00715 0.00705 -1.98438 D43 0.23092 -0.00162 0.00000 0.00819 0.00809 0.23901 D44 -0.05031 -0.00191 0.00000 -0.00687 -0.00679 -0.05711 D45 -1.75532 -0.00446 0.00000 -0.01006 -0.01022 -1.76554 D46 1.80068 -0.00153 0.00000 -0.04330 -0.04362 1.75706 D47 1.78128 0.00033 0.00000 -0.01243 -0.01218 1.76910 D48 2.22822 -0.00249 0.00000 -0.01949 -0.01951 2.20871 D49 0.07628 -0.00222 0.00000 -0.01562 -0.01560 0.06067 D50 -2.65091 0.00071 0.00000 -0.04886 -0.04900 -2.69992 D51 -1.93802 0.00128 0.00000 0.02908 0.02953 -1.90849 D52 -1.49108 -0.00153 0.00000 0.02203 0.02220 -1.46889 D53 2.64015 -0.00126 0.00000 0.02589 0.02610 2.66626 D54 -0.08703 0.00166 0.00000 -0.00735 -0.00730 -0.09433 D55 -2.05462 -0.00115 0.00000 0.00577 0.00565 -2.04897 D56 1.56918 0.00031 0.00000 -0.03978 -0.03908 1.53011 Item Value Threshold Converged? Maximum Force 0.020030 0.000450 NO RMS Force 0.004574 0.000300 NO Maximum Displacement 0.130565 0.001800 NO RMS Displacement 0.028422 0.001200 NO Predicted change in Energy= 2.892136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480447 1.358911 0.503703 2 6 0 1.360685 0.724751 -0.327615 3 6 0 1.373288 -0.680089 -0.302857 4 6 0 0.471628 -1.357578 0.499550 5 1 0 0.145420 0.843572 1.403436 6 1 0 0.365304 2.427324 0.565407 7 1 0 1.843315 1.250004 -1.133329 8 1 0 1.897687 -1.216887 -1.074866 9 1 0 0.108226 -0.918545 1.434782 10 1 0 0.402580 -2.428751 0.416679 11 6 0 -1.576289 0.664443 -0.246571 12 6 0 -1.639279 -0.694927 -0.202279 13 1 0 -1.450043 1.229351 -1.164349 14 1 0 -2.065561 1.349059 0.421480 15 1 0 -1.509499 -1.280135 -1.089143 16 1 0 -2.127302 -1.268614 0.565219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366774 0.000000 3 C 2.367536 1.405115 0.000000 4 C 2.716506 2.410543 1.384138 0.000000 5 H 1.089649 2.118378 2.596274 2.401766 0.000000 6 H 1.076369 2.164954 3.380226 3.786967 1.805246 7 H 2.132873 1.076103 2.153107 3.368575 3.079482 8 H 3.336943 2.148653 1.076635 2.128902 3.668502 9 H 2.488425 2.715717 2.162552 1.095203 1.762788 10 H 3.789462 3.378833 2.125518 1.076590 3.427523 11 C 2.296814 2.938710 3.242057 2.973084 2.391419 12 C 3.034782 3.321292 3.014282 2.321121 2.851394 13 H 2.554599 2.975725 3.515584 3.626787 3.047597 14 H 2.547354 3.562312 4.058053 3.710702 2.471476 15 H 3.669007 3.582939 3.047747 2.540632 3.669037 16 H 3.702435 4.115423 3.654319 2.601282 3.213907 6 7 8 9 10 6 H 0.000000 7 H 2.540925 0.000000 8 H 4.280066 2.468182 0.000000 9 H 3.466516 3.782635 3.096693 0.000000 10 H 4.858494 4.243993 2.434886 1.844966 0.000000 11 C 2.745330 3.580909 4.036580 2.858389 3.731443 12 C 3.788950 4.096104 3.680214 2.404943 2.749262 13 H 2.778970 3.293569 4.147214 3.714450 4.394721 14 H 2.663170 4.207916 4.952824 3.300630 4.512603 15 H 4.471876 4.200586 3.407803 3.019599 2.691257 16 H 4.457918 4.999430 4.346618 2.424103 2.787164 11 12 13 14 15 11 C 0.000000 12 C 1.361549 0.000000 13 H 1.085070 2.159684 0.000000 14 H 1.074420 2.179144 1.705299 0.000000 15 H 2.120324 1.070438 2.511317 3.082831 0.000000 16 H 2.167793 1.075331 3.112863 2.622343 1.765991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531976 1.329704 0.518523 2 6 0 1.383855 0.662686 -0.316617 3 6 0 1.331655 -0.741401 -0.303832 4 6 0 0.397998 -1.383359 0.491161 5 1 0 0.171610 0.822774 1.413226 6 1 0 0.466056 2.401729 0.589142 7 1 0 1.891921 1.171919 -1.116959 8 1 0 1.832431 -1.295261 -1.079465 9 1 0 0.053188 -0.935956 1.429460 10 1 0 0.279841 -2.449472 0.399024 11 6 0 -1.552946 0.737148 -0.241301 12 6 0 -1.678607 -0.618199 -0.208730 13 1 0 -1.398816 1.303369 -1.153997 14 1 0 -2.011597 1.437923 0.431701 15 1 0 -1.574012 -1.201255 -1.100326 16 1 0 -2.194209 -1.175242 0.552975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951422 3.3100299 2.2632995 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 225.0721388572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000121 -0.006751 0.004789 Ang= 0.95 deg. 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 canonical form, NReq=4724105. 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) = -231.592869433 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010976404 0.003646829 0.014771524 2 6 -0.018964336 0.013060176 0.009040830 3 6 -0.026930592 -0.021841552 0.009048568 4 6 0.025836944 0.001868139 0.001670072 5 1 0.004885243 0.012411488 -0.012243994 6 1 0.001198294 -0.001583588 -0.007806815 7 1 0.002270618 -0.000020702 0.004732789 8 1 -0.000580613 0.000608877 0.002490633 9 1 0.005927444 -0.013373459 -0.017519779 10 1 -0.000986595 0.001942092 0.002537945 11 6 -0.018326785 0.014149039 -0.017602918 12 6 -0.003153853 0.005972215 -0.008786571 13 1 0.008662803 -0.017581951 -0.000737544 14 1 0.001788200 -0.012486146 0.017066748 15 1 0.004471655 0.003949310 -0.003775465 16 1 0.002925167 0.009279235 0.007113977 ------------------------------------------------------------------- Cartesian Forces: Max 0.026930592 RMS 0.011068151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027486760 RMS 0.005785915 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.04552 0.00724 0.01728 0.02291 0.02468 Eigenvalues --- 0.02591 0.02839 0.03127 0.03490 0.03555 Eigenvalues --- 0.04143 0.04465 0.04982 0.05227 0.06207 Eigenvalues --- 0.06723 0.07153 0.07196 0.08080 0.08487 Eigenvalues --- 0.08867 0.09111 0.10038 0.12986 0.13189 Eigenvalues --- 0.15530 0.15599 0.18337 0.30020 0.33347 Eigenvalues --- 0.34456 0.36671 0.36676 0.36691 0.36693 Eigenvalues --- 0.36759 0.37093 0.37130 0.40992 0.45817 Eigenvalues --- 0.47961 0.484791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 A19 A20 1 0.56929 0.48651 0.18025 0.16979 0.15918 D50 D1 D22 A5 D2 1 -0.15870 -0.15467 0.14594 -0.14082 -0.13993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03093 -0.09529 0.01452 -0.04552 2 R2 -0.02906 -0.01098 -0.00439 0.00724 3 R3 -0.00386 -0.00109 0.00591 0.01728 4 R4 -0.39959 0.56929 -0.00430 0.02291 5 R5 -0.04384 0.11336 0.00358 0.02468 6 R6 -0.00490 -0.00037 -0.00012 0.02591 7 R7 -0.00183 -0.09391 -0.00276 0.02839 8 R8 -0.00490 -0.00054 0.00238 0.03127 9 R9 -0.05563 0.00123 0.00151 0.03490 10 R10 -0.00386 -0.00148 -0.00440 0.03555 11 R11 -0.40107 0.48651 0.00567 0.04143 12 R12 -0.08352 0.09280 -0.00641 0.04465 13 R13 -0.12082 0.18025 -0.00341 0.04982 14 R14 -0.15395 0.04528 0.00461 0.05227 15 R15 0.05829 -0.11433 0.00640 0.06207 16 R16 -0.02289 0.00068 -0.00406 0.06723 17 R17 -0.00003 0.00052 -0.00819 0.07153 18 R18 0.00000 0.00278 -0.00667 0.07196 19 R19 0.00037 -0.00228 0.00528 0.08080 20 A1 0.01998 0.01893 0.01032 0.08487 21 A2 -0.06306 0.02481 0.00499 0.08867 22 A3 -0.04210 -0.01748 0.01507 0.09111 23 A4 0.01356 0.01564 -0.01270 0.10038 24 A5 0.12954 -0.14082 -0.01211 0.12986 25 A6 0.01793 -0.00400 0.01247 0.13189 26 A7 0.05161 0.02536 -0.00149 0.15530 27 A8 -0.03329 -0.00224 -0.00025 0.15599 28 A9 -0.01522 -0.01907 0.00661 0.18337 29 A10 0.02136 0.02620 -0.01577 0.30020 30 A11 -0.00872 -0.01738 -0.02521 0.33347 31 A12 -0.00904 -0.00534 -0.00345 0.34456 32 A13 -0.00890 0.01173 -0.00060 0.36671 33 A14 0.01664 0.01559 -0.00314 0.36676 34 A15 -0.08303 0.01298 -0.00222 0.36691 35 A16 -0.03972 0.02058 -0.00250 0.36693 36 A17 0.12891 -0.12911 0.00222 0.36759 37 A18 0.03925 -0.01373 -0.00953 0.37093 38 A19 -0.13828 0.16979 0.00226 0.37130 39 A20 -0.13914 0.15918 0.01306 0.40992 40 A21 -0.09381 0.13221 0.00967 0.45817 41 A22 -0.00248 0.00625 -0.02599 0.47961 42 A23 0.01543 -0.04885 0.01597 0.48479 43 A24 0.05442 -0.09235 0.000001000.00000 44 A25 -0.08155 0.01362 0.000001000.00000 45 A26 -0.12277 0.05016 0.000001000.00000 46 A27 0.19272 -0.00646 0.000001000.00000 47 A28 0.07840 -0.01961 0.000001000.00000 48 A29 0.01408 -0.01453 0.000001000.00000 49 A30 0.01346 -0.08058 0.000001000.00000 50 A31 0.06508 -0.00017 0.000001000.00000 51 A32 0.02503 -0.04465 0.000001000.00000 52 A33 -0.02042 0.00296 0.000001000.00000 53 A34 -0.10082 0.04400 0.000001000.00000 54 A35 0.08758 -0.00788 0.000001000.00000 55 A36 -0.02406 0.07784 0.000001000.00000 56 D1 0.16879 -0.15467 0.000001000.00000 57 D2 0.18034 -0.13993 0.000001000.00000 58 D3 0.08812 0.01986 0.000001000.00000 59 D4 0.09966 0.03460 0.000001000.00000 60 D5 0.03650 0.01418 0.000001000.00000 61 D6 0.04804 0.02891 0.000001000.00000 62 D7 -0.04654 0.10003 0.000001000.00000 63 D8 0.04362 -0.05747 0.000001000.00000 64 D9 -0.08450 -0.01810 0.000001000.00000 65 D10 -0.00135 -0.01286 0.000001000.00000 66 D11 -0.19536 -0.00393 0.000001000.00000 67 D12 -0.13244 -0.01051 0.000001000.00000 68 D13 -0.04929 -0.00527 0.000001000.00000 69 D14 -0.24329 0.00367 0.000001000.00000 70 D15 -0.16927 -0.00060 0.000001000.00000 71 D16 -0.08612 0.00463 0.000001000.00000 72 D17 -0.28013 0.01357 0.000001000.00000 73 D18 -0.03503 0.01426 0.000001000.00000 74 D19 -0.02133 0.02807 0.000001000.00000 75 D20 -0.04342 -0.00275 0.000001000.00000 76 D21 -0.02973 0.01106 0.000001000.00000 77 D22 -0.10483 0.14594 0.000001000.00000 78 D23 -0.00363 0.00280 0.000001000.00000 79 D24 -0.00217 0.00210 0.000001000.00000 80 D25 -0.11856 0.13400 0.000001000.00000 81 D26 -0.01736 -0.00915 0.000001000.00000 82 D27 -0.01590 -0.00985 0.000001000.00000 83 D28 -0.02199 -0.05993 0.000001000.00000 84 D29 -0.02693 -0.06619 0.000001000.00000 85 D30 -0.10873 0.07861 0.000001000.00000 86 D31 -0.11366 0.07235 0.000001000.00000 87 D32 -0.02766 0.03251 0.000001000.00000 88 D33 -0.03356 0.02847 0.000001000.00000 89 D34 0.05469 0.01998 0.000001000.00000 90 D35 -0.00426 0.01334 0.000001000.00000 91 D36 -0.01016 0.00931 0.000001000.00000 92 D37 0.07810 0.00081 0.000001000.00000 93 D38 -0.02832 0.01573 0.000001000.00000 94 D39 -0.03421 0.01170 0.000001000.00000 95 D40 0.05404 0.00320 0.000001000.00000 96 D41 -0.07627 0.00970 0.000001000.00000 97 D42 -0.03798 0.02234 0.000001000.00000 98 D43 -0.00836 0.00517 0.000001000.00000 99 D44 0.03942 -0.00572 0.000001000.00000 100 D45 -0.02079 0.02346 0.000001000.00000 101 D46 0.07427 -0.10665 0.000001000.00000 102 D47 0.01392 -0.05778 0.000001000.00000 103 D48 0.02528 -0.08366 0.000001000.00000 104 D49 -0.04629 -0.02859 0.000001000.00000 105 D50 0.04877 -0.15870 0.000001000.00000 106 D51 0.03814 0.08650 0.000001000.00000 107 D52 0.04950 0.06061 0.000001000.00000 108 D53 -0.02207 0.11569 0.000001000.00000 109 D54 0.07299 -0.01443 0.000001000.00000 110 D55 -0.01013 0.02813 0.000001000.00000 111 D56 0.03629 -0.10360 0.000001000.00000 RFO step: Lambda0=4.236640819D-03 Lambda=-1.92118331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.04535986 RMS(Int)= 0.00154049 Iteration 2 RMS(Cart)= 0.00109988 RMS(Int)= 0.00048339 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00048339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58283 -0.01452 0.00000 0.00107 0.00109 2.58392 R2 2.05914 -0.01660 0.00000 -0.03040 -0.02986 2.02928 R3 2.03404 -0.00215 0.00000 -0.00367 -0.00367 2.03037 R4 4.34035 0.00395 0.00000 -0.13804 -0.13711 4.20324 R5 2.65528 0.01888 0.00000 -0.00330 -0.00347 2.65181 R6 2.03354 -0.00254 0.00000 -0.00373 -0.00373 2.02981 R7 2.61564 -0.02749 0.00000 -0.02140 -0.02159 2.59405 R8 2.03455 -0.00237 0.00000 -0.00404 -0.00404 2.03051 R9 2.06963 -0.01888 0.00000 -0.03809 -0.03772 2.03191 R10 2.03446 -0.00206 0.00000 -0.00374 -0.00374 2.03072 R11 4.38628 0.00326 0.00000 -0.13011 -0.12976 4.25653 R12 5.75912 -0.00075 0.00000 -0.02226 -0.02303 5.73609 R13 4.54468 0.00269 0.00000 -0.02436 -0.02603 4.51865 R14 4.58089 -0.00097 0.00000 -0.05285 -0.05192 4.52897 R15 2.57295 -0.00784 0.00000 0.01402 0.01420 2.58715 R16 2.05048 -0.00623 0.00000 -0.01841 -0.01784 2.03264 R17 2.03036 0.00184 0.00000 0.00138 0.00138 2.03174 R18 2.02284 0.00151 0.00000 0.00162 0.00162 2.02446 R19 2.03208 0.00051 0.00000 -0.00132 -0.00143 2.03065 A1 2.07237 -0.00030 0.00000 0.00768 0.00843 2.08080 A2 2.17040 0.00253 0.00000 -0.02450 -0.02462 2.14578 A3 1.81083 -0.00926 0.00000 -0.03328 -0.03392 1.77691 A4 1.97058 -0.00101 0.00000 0.00939 0.00849 1.97907 A5 1.42164 0.00371 0.00000 0.04952 0.05005 1.47170 A6 1.79575 0.00305 0.00000 0.01614 0.01542 1.81117 A7 2.04761 0.00794 0.00000 0.04191 0.04221 2.08982 A8 2.11505 -0.00411 0.00000 -0.02484 -0.02508 2.08996 A9 2.09114 -0.00389 0.00000 -0.01595 -0.01603 2.07512 A10 2.08718 0.00401 0.00000 0.02042 0.02046 2.10765 A11 2.08314 -0.00180 0.00000 -0.00938 -0.00958 2.07357 A12 2.08167 -0.00217 0.00000 -0.00760 -0.00757 2.07410 A13 2.11178 -0.00195 0.00000 -0.01092 -0.01004 2.10174 A14 2.07620 0.00514 0.00000 0.01999 0.01996 2.09615 A15 1.85189 -0.00698 0.00000 -0.04907 -0.04923 1.80266 A16 2.03008 -0.00214 0.00000 -0.01757 -0.01869 2.01139 A17 1.41213 0.00279 0.00000 0.05242 0.05276 1.46489 A18 1.77465 0.00078 0.00000 0.01763 0.01825 1.79291 A19 0.93401 0.00140 0.00000 -0.04467 -0.04489 0.88912 A20 1.26306 0.00188 0.00000 -0.05008 -0.04994 1.21312 A21 1.51255 0.00303 0.00000 -0.02765 -0.02781 1.48474 A22 1.90994 0.00205 0.00000 0.00575 0.00643 1.91637 A23 1.58549 0.00320 0.00000 0.01762 0.01767 1.60317 A24 1.58281 -0.00321 0.00000 0.01034 0.00941 1.59222 A25 2.15638 -0.00902 0.00000 -0.05718 -0.05719 2.09918 A26 2.20791 -0.00211 0.00000 -0.05418 -0.05406 2.15385 A27 1.82055 0.01109 0.00000 0.10588 0.10554 1.92609 A28 1.82636 0.00542 0.00000 0.04033 0.04096 1.86732 A29 1.55497 -0.00139 0.00000 0.01476 0.01537 1.57034 A30 1.61543 -0.00286 0.00000 0.00218 0.00263 1.61806 A31 1.65225 0.00761 0.00000 0.04276 0.04328 1.69552 A32 2.00980 -0.00579 0.00000 0.01227 0.01242 2.02222 A33 2.10978 -0.00342 0.00000 -0.02096 -0.02187 2.08791 A34 2.18567 -0.00227 0.00000 -0.04407 -0.04451 2.14116 A35 1.93338 0.00532 0.00000 0.04684 0.04633 1.97971 A36 0.77037 0.00188 0.00000 -0.01279 -0.01253 0.75784 D1 0.43856 0.00225 0.00000 0.06941 0.06958 0.50814 D2 -2.96165 0.00149 0.00000 0.07226 0.07220 -2.88944 D3 -3.12445 0.00550 0.00000 0.05067 0.05055 -3.07390 D4 -0.24147 0.00474 0.00000 0.05351 0.05318 -0.18829 D5 -1.09196 0.00300 0.00000 0.02810 0.02816 -1.06380 D6 1.79102 0.00224 0.00000 0.03094 0.03079 1.82181 D7 -1.81333 0.00939 0.00000 0.00773 0.00746 -1.80587 D8 1.70362 0.00568 0.00000 0.03237 0.03254 1.73616 D9 1.00281 -0.00572 0.00000 -0.04095 -0.04074 0.96208 D10 -1.20067 0.00217 0.00000 0.01223 0.01227 -1.18840 D11 -3.02144 -0.00892 0.00000 -0.09415 -0.09406 -3.11550 D12 -1.05023 -0.00653 0.00000 -0.06003 -0.05961 -1.10984 D13 3.02947 0.00136 0.00000 -0.00686 -0.00660 3.02287 D14 1.20870 -0.00973 0.00000 -0.11323 -0.11293 1.09577 D15 -2.99937 -0.00597 0.00000 -0.07778 -0.07802 -3.07738 D16 1.08033 0.00192 0.00000 -0.02461 -0.02501 1.05533 D17 -0.74044 -0.00917 0.00000 -0.13099 -0.13134 -0.87178 D18 0.05027 -0.00094 0.00000 -0.02580 -0.02621 0.02406 D19 2.92432 -0.00111 0.00000 -0.01255 -0.01303 2.91129 D20 -2.83640 -0.00012 0.00000 -0.02706 -0.02731 -2.86372 D21 0.03765 -0.00029 0.00000 -0.01381 -0.01414 0.02351 D22 -0.53047 -0.00001 0.00000 -0.03397 -0.03464 -0.56511 D23 3.00490 -0.00260 0.00000 -0.00564 -0.00584 2.99905 D24 1.02194 -0.00137 0.00000 -0.00336 -0.00356 1.01838 D25 2.87844 0.00011 0.00000 -0.04692 -0.04751 2.83093 D26 0.13062 -0.00249 0.00000 -0.01859 -0.01872 0.11190 D27 -1.85234 -0.00125 0.00000 -0.01632 -0.01643 -1.86877 D28 1.80452 -0.00649 0.00000 -0.02664 -0.02669 1.77783 D29 2.18540 -0.00739 0.00000 -0.03441 -0.03483 2.15057 D30 -1.72095 -0.00239 0.00000 -0.04621 -0.04590 -1.76685 D31 -1.34007 -0.00329 0.00000 -0.05398 -0.05404 -1.39411 D32 -0.85811 0.00323 0.00000 0.01072 0.01070 -0.84741 D33 1.26708 0.00002 0.00000 -0.00099 -0.00059 1.26649 D34 -3.08306 0.00529 0.00000 0.04651 0.04653 -3.03652 D35 1.23240 0.00201 0.00000 0.01293 0.01239 1.24479 D36 -2.92560 -0.00120 0.00000 0.00122 0.00110 -2.92449 D37 -0.99255 0.00407 0.00000 0.04872 0.04823 -0.94432 D38 -3.04063 0.00018 0.00000 0.00157 0.00171 -3.03892 D39 -0.91544 -0.00303 0.00000 -0.01014 -0.00957 -0.92502 D40 1.01760 0.00224 0.00000 0.03736 0.03755 1.05516 D41 2.99212 0.00203 0.00000 -0.01300 -0.01297 2.97915 D42 -1.98438 -0.00020 0.00000 -0.00569 -0.00644 -1.99082 D43 0.23901 -0.00200 0.00000 0.00281 0.00271 0.24173 D44 -0.05711 -0.00191 0.00000 0.00277 0.00282 -0.05428 D45 -1.76554 -0.00250 0.00000 -0.03371 -0.03364 -1.79918 D46 1.75706 -0.00235 0.00000 0.01798 0.01698 1.77404 D47 1.76910 -0.00096 0.00000 -0.00033 0.00008 1.76918 D48 2.20871 -0.00470 0.00000 0.00126 0.00155 2.21027 D49 0.06067 -0.00155 0.00000 -0.03681 -0.03639 0.02429 D50 -2.69992 -0.00140 0.00000 0.01488 0.01424 -2.68568 D51 -1.90849 0.00193 0.00000 0.01501 0.01549 -1.89300 D52 -1.46889 -0.00181 0.00000 0.01660 0.01697 -1.45192 D53 2.66626 0.00134 0.00000 -0.02148 -0.02097 2.64529 D54 -0.09433 0.00149 0.00000 0.03021 0.02965 -0.06468 D55 -2.04897 -0.00085 0.00000 -0.00616 -0.00645 -2.05541 D56 1.53011 -0.00107 0.00000 0.01315 0.01488 1.54498 Item Value Threshold Converged? Maximum Force 0.027487 0.000450 NO RMS Force 0.005786 0.000300 NO Maximum Displacement 0.183957 0.001800 NO RMS Displacement 0.045412 0.001200 NO Predicted change in Energy=-8.295575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442859 1.389769 0.506341 2 6 0 1.310247 0.714110 -0.306537 3 6 0 1.320718 -0.689111 -0.299888 4 6 0 0.449942 -1.393925 0.493413 5 1 0 0.134047 0.940917 1.431714 6 1 0 0.348556 2.460023 0.498979 7 1 0 1.805213 1.233069 -1.106192 8 1 0 1.842641 -1.206701 -1.083623 9 1 0 0.134645 -0.997309 1.441797 10 1 0 0.375049 -2.461428 0.395349 11 6 0 -1.528110 0.679370 -0.240617 12 6 0 -1.572328 -0.688488 -0.203971 13 1 0 -1.397685 1.192819 -1.176744 14 1 0 -2.046507 1.307412 0.461366 15 1 0 -1.453843 -1.246699 -1.110635 16 1 0 -2.084838 -1.231941 0.568494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367350 0.000000 3 C 2.396326 1.403276 0.000000 4 C 2.783733 2.413267 1.372713 0.000000 5 H 1.073848 2.111020 2.657748 2.536077 0.000000 6 H 1.074426 2.149864 3.391214 3.855285 1.795464 7 H 2.116796 1.074131 2.140009 3.361041 3.052723 8 H 3.350974 2.139351 1.074498 2.112275 3.722698 9 H 2.582289 2.714345 2.129605 1.075243 1.938253 10 H 3.853392 3.383974 2.125736 1.074611 3.564840 11 C 2.224260 2.839335 3.161024 2.958047 2.372312 12 C 2.980717 3.207341 2.894636 2.252457 2.870913 13 H 2.501833 2.884323 3.420563 3.590877 3.035409 14 H 2.491134 3.494206 3.987958 3.678383 2.414686 15 H 3.628093 3.483036 2.943876 2.493801 3.710876 16 H 3.642318 4.009912 3.556201 2.541060 3.223339 6 7 8 9 10 6 H 0.000000 7 H 2.490751 0.000000 8 H 4.264010 2.440161 0.000000 9 H 3.589960 3.775928 3.055952 0.000000 10 H 4.922613 4.236662 2.432185 1.815623 0.000000 11 C 2.690651 3.488101 3.953465 2.899401 3.727074 12 C 3.754604 3.989256 3.564316 2.391167 2.700885 13 H 2.731888 3.203928 4.033123 3.741852 4.355179 14 H 2.658243 4.159148 4.881929 3.321206 4.480228 15 H 4.424849 4.095206 3.296837 3.016687 2.662405 16 H 4.422311 4.900341 4.260894 2.396626 2.755478 11 12 13 14 15 11 C 0.000000 12 C 1.369063 0.000000 13 H 1.075627 2.125112 0.000000 14 H 1.075152 2.156649 1.765646 0.000000 15 H 2.114755 1.071298 2.441060 3.057110 0.000000 16 H 2.148887 1.074574 3.065533 2.541900 1.793836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469426 1.376471 0.511087 2 6 0 1.322869 0.683180 -0.301703 3 6 0 1.300787 -0.719919 -0.299076 4 6 0 0.411997 -1.406590 0.490148 5 1 0 0.148062 0.932286 1.434437 6 1 0 0.399980 2.448641 0.506591 7 1 0 1.831658 1.192780 -1.098697 8 1 0 1.812455 -1.247256 -1.083077 9 1 0 0.103698 -1.005454 1.438930 10 1 0 0.312609 -2.471787 0.388830 11 6 0 -1.515681 0.714090 -0.242529 12 6 0 -1.591689 -0.652472 -0.209932 13 1 0 -1.371133 1.227023 -1.176863 14 1 0 -2.021065 1.351998 0.460047 15 1 0 -1.483996 -1.210714 -1.117922 16 1 0 -2.118520 -1.186076 0.559760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4960428 3.5292684 2.3338182 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 226.9500048913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.001791 0.001536 -0.010948 Ang= 1.28 deg. 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 canonical form, NReq=4724140. 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) = -231.600915046 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003646377 -0.000176617 0.007231963 2 6 -0.006482720 0.001761356 0.002053568 3 6 -0.009749519 -0.004425081 0.001152682 4 6 0.009252156 0.000644568 0.001252342 5 1 0.000975331 0.003150764 -0.001448685 6 1 0.000975327 -0.000537648 -0.005405695 7 1 0.002293670 0.000074943 0.001756156 8 1 0.000448688 0.000645689 0.000237895 9 1 0.000422768 -0.003757503 -0.003584849 10 1 0.000153794 0.000534807 0.000468175 11 6 -0.010173146 0.008372009 -0.008961144 12 6 -0.000397090 0.000586300 -0.004485722 13 1 0.003647947 -0.005590316 0.000041241 14 1 0.001794417 -0.006834375 0.007103494 15 1 0.001306603 0.001156421 -0.000665969 16 1 0.001885396 0.004394682 0.003254549 ------------------------------------------------------------------- Cartesian Forces: Max 0.010173146 RMS 0.004220661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007877694 RMS 0.001720779 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04569 0.00710 0.01703 0.02121 0.02426 Eigenvalues --- 0.02574 0.02872 0.03119 0.03487 0.03638 Eigenvalues --- 0.04189 0.04518 0.04893 0.05158 0.05759 Eigenvalues --- 0.06831 0.06930 0.07131 0.07913 0.08583 Eigenvalues --- 0.08769 0.09314 0.10517 0.13136 0.13350 Eigenvalues --- 0.15578 0.15694 0.18318 0.29510 0.33213 Eigenvalues --- 0.34507 0.36671 0.36682 0.36689 0.36692 Eigenvalues --- 0.36767 0.37127 0.37183 0.40685 0.45941 Eigenvalues --- 0.47709 0.485051000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D50 A19 1 0.56212 0.48042 0.19078 -0.16444 0.16414 D1 D22 A20 D2 A5 1 -0.16040 0.15723 0.15319 -0.13703 -0.13551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02945 -0.09693 0.00519 -0.04569 2 R2 -0.03021 -0.00782 -0.00320 0.00710 3 R3 -0.00370 -0.00152 0.00490 0.01703 4 R4 -0.38364 0.56212 -0.00387 0.02121 5 R5 -0.04599 0.10564 0.00146 0.02426 6 R6 -0.00469 0.00119 -0.00033 0.02574 7 R7 -0.00157 -0.09822 -0.00135 0.02872 8 R8 -0.00469 0.00039 0.00081 0.03119 9 R9 -0.05276 0.00235 0.00353 0.03487 10 R10 -0.00371 -0.00208 0.00143 0.03638 11 R11 -0.38844 0.48042 0.00367 0.04189 12 R12 -0.08690 0.11449 0.00256 0.04518 13 R13 -0.12334 0.19078 -0.00144 0.04893 14 R14 -0.14185 0.03795 -0.00272 0.05158 15 R15 0.06123 -0.11601 -0.00199 0.05759 16 R16 -0.02366 -0.00288 -0.00017 0.06831 17 R17 -0.00012 -0.00191 -0.00228 0.06930 18 R18 -0.00003 0.00204 -0.00158 0.07131 19 R19 -0.00100 -0.00296 -0.00070 0.07913 20 A1 0.01849 0.02775 0.00268 0.08583 21 A2 -0.06467 0.01241 0.00169 0.08769 22 A3 -0.03554 -0.01938 0.00401 0.09314 23 A4 0.01306 0.02454 -0.00327 0.10517 24 A5 0.12540 -0.13551 0.00064 0.13136 25 A6 0.01443 -0.00657 -0.00461 0.13350 26 A7 0.05327 0.02518 -0.00035 0.15578 27 A8 -0.03393 0.00094 0.00025 0.15694 28 A9 -0.01592 -0.02019 0.00193 0.18318 29 A10 0.02269 0.02266 -0.00401 0.29510 30 A11 -0.00968 -0.02108 -0.00581 0.33213 31 A12 -0.00918 0.00398 -0.00058 0.34507 32 A13 -0.00675 0.01489 0.00008 0.36671 33 A14 0.01390 0.01639 -0.00017 0.36682 34 A15 -0.07769 0.00690 -0.00086 0.36689 35 A16 -0.04146 0.02097 -0.00031 0.36692 36 A17 0.12745 -0.12597 0.00009 0.36767 37 A18 0.03925 -0.01500 -0.00018 0.37127 38 A19 -0.12977 0.16414 -0.00133 0.37183 39 A20 -0.13489 0.15319 0.00187 0.40685 40 A21 -0.09267 0.13014 -0.00306 0.45941 41 A22 0.00196 -0.00677 -0.00758 0.47709 42 A23 0.02069 -0.04533 0.00246 0.48505 43 A24 0.05231 -0.09013 0.000001000.00000 44 A25 -0.08238 0.01725 0.000001000.00000 45 A26 -0.12043 0.03981 0.000001000.00000 46 A27 0.18534 0.00862 0.000001000.00000 47 A28 0.07931 -0.01838 0.000001000.00000 48 A29 0.01746 -0.01255 0.000001000.00000 49 A30 0.01609 -0.08363 0.000001000.00000 50 A31 0.06507 0.00089 0.000001000.00000 51 A32 0.02593 -0.04041 0.000001000.00000 52 A33 -0.02312 0.00581 0.000001000.00000 53 A34 -0.10011 0.03883 0.000001000.00000 54 A35 0.08224 0.00126 0.000001000.00000 55 A36 -0.02498 0.07402 0.000001000.00000 56 D1 0.17711 -0.16040 0.000001000.00000 57 D2 0.18999 -0.13703 0.000001000.00000 58 D3 0.09177 0.02018 0.000001000.00000 59 D4 0.10465 0.04356 0.000001000.00000 60 D5 0.04705 0.00247 0.000001000.00000 61 D6 0.05993 0.02584 0.000001000.00000 62 D7 -0.05966 0.10113 0.000001000.00000 63 D8 0.03712 -0.05997 0.000001000.00000 64 D9 -0.09481 -0.00862 0.000001000.00000 65 D10 -0.01426 -0.00523 0.000001000.00000 66 D11 -0.20275 -0.00845 0.000001000.00000 67 D12 -0.13672 -0.01202 0.000001000.00000 68 D13 -0.05617 -0.00863 0.000001000.00000 69 D14 -0.24466 -0.01185 0.000001000.00000 70 D15 -0.17820 -0.00696 0.000001000.00000 71 D16 -0.09765 -0.00356 0.000001000.00000 72 D17 -0.28614 -0.00678 0.000001000.00000 73 D18 -0.03784 0.00667 0.000001000.00000 74 D19 -0.02214 0.03200 0.000001000.00000 75 D20 -0.04785 -0.01953 0.000001000.00000 76 D21 -0.03216 0.00581 0.000001000.00000 77 D22 -0.11049 0.15723 0.000001000.00000 78 D23 -0.00738 0.01013 0.000001000.00000 79 D24 -0.00697 0.01566 0.000001000.00000 80 D25 -0.12612 0.13547 0.000001000.00000 81 D26 -0.02301 -0.01163 0.000001000.00000 82 D27 -0.02260 -0.00610 0.000001000.00000 83 D28 -0.01657 -0.06454 0.000001000.00000 84 D29 -0.02178 -0.07490 0.000001000.00000 85 D30 -0.10259 0.07479 0.000001000.00000 86 D31 -0.10779 0.06443 0.000001000.00000 87 D32 -0.02783 0.02693 0.000001000.00000 88 D33 -0.03156 0.02524 0.000001000.00000 89 D34 0.05201 0.02418 0.000001000.00000 90 D35 -0.00885 0.01571 0.000001000.00000 91 D36 -0.01259 0.01402 0.000001000.00000 92 D37 0.07098 0.01296 0.000001000.00000 93 D38 -0.02645 0.01226 0.000001000.00000 94 D39 -0.03018 0.01057 0.000001000.00000 95 D40 0.05339 0.00951 0.000001000.00000 96 D41 -0.08821 0.00611 0.000001000.00000 97 D42 -0.04269 0.02472 0.000001000.00000 98 D43 -0.01097 0.01084 0.000001000.00000 99 D44 0.04756 -0.00899 0.000001000.00000 100 D45 -0.01434 0.01556 0.000001000.00000 101 D46 0.07866 -0.11115 0.000001000.00000 102 D47 0.03216 -0.06227 0.000001000.00000 103 D48 0.04163 -0.08542 0.000001000.00000 104 D49 -0.02973 -0.03772 0.000001000.00000 105 D50 0.06326 -0.16444 0.000001000.00000 106 D51 0.04375 0.09322 0.000001000.00000 107 D52 0.05321 0.07007 0.000001000.00000 108 D53 -0.01815 0.11777 0.000001000.00000 109 D54 0.07484 -0.00895 0.000001000.00000 110 D55 -0.02226 0.03526 0.000001000.00000 111 D56 0.04096 -0.11009 0.000001000.00000 RFO step: Lambda0=5.829783584D-04 Lambda=-4.70326917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03175941 RMS(Int)= 0.00132285 Iteration 2 RMS(Cart)= 0.00109097 RMS(Int)= 0.00047061 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00047061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58392 -0.00391 0.00000 0.00290 0.00292 2.58684 R2 2.02928 -0.00310 0.00000 -0.00141 -0.00104 2.02824 R3 2.03037 -0.00058 0.00000 -0.00097 -0.00097 2.02940 R4 4.20324 0.00152 0.00000 -0.06366 -0.06279 4.14046 R5 2.65181 0.00263 0.00000 -0.02502 -0.02520 2.62660 R6 2.02981 -0.00021 0.00000 0.00179 0.00179 2.03160 R7 2.59405 -0.00788 0.00000 -0.00946 -0.00966 2.58439 R8 2.03051 -0.00027 0.00000 0.00085 0.00085 2.03135 R9 2.03191 -0.00408 0.00000 -0.00733 -0.00701 2.02491 R10 2.03072 -0.00058 0.00000 -0.00131 -0.00131 2.02941 R11 4.25653 0.00124 0.00000 -0.08978 -0.09024 4.16629 R12 5.73609 0.00060 0.00000 0.01673 0.01632 5.75241 R13 4.51865 0.00127 0.00000 -0.00857 -0.00926 4.50939 R14 4.52897 -0.00060 0.00000 -0.07174 -0.07128 4.45769 R15 2.58715 -0.00256 0.00000 0.01248 0.01266 2.59981 R16 2.03264 -0.00253 0.00000 -0.01170 -0.01134 2.02130 R17 2.03174 -0.00022 0.00000 -0.00488 -0.00488 2.02686 R18 2.02446 0.00011 0.00000 -0.00173 -0.00173 2.02273 R19 2.03065 -0.00012 0.00000 -0.00292 -0.00288 2.02777 A1 2.08080 0.00061 0.00000 0.02714 0.02705 2.10785 A2 2.14578 -0.00052 0.00000 -0.05733 -0.05775 2.08803 A3 1.77691 -0.00245 0.00000 -0.01307 -0.01359 1.76332 A4 1.97907 0.00039 0.00000 0.02861 0.02889 2.00796 A5 1.47170 0.00115 0.00000 0.03983 0.03993 1.51163 A6 1.81117 0.00059 0.00000 -0.00532 -0.00699 1.80418 A7 2.08982 0.00226 0.00000 0.01469 0.01480 2.10462 A8 2.08996 -0.00073 0.00000 -0.00123 -0.00160 2.08836 A9 2.07512 -0.00139 0.00000 -0.00576 -0.00602 2.06910 A10 2.10765 0.00094 0.00000 -0.00033 -0.00047 2.10718 A11 2.07357 -0.00116 0.00000 -0.00801 -0.00831 2.06526 A12 2.07410 0.00040 0.00000 0.01616 0.01603 2.09013 A13 2.10174 -0.00023 0.00000 0.01074 0.01149 2.11323 A14 2.09615 0.00135 0.00000 -0.00258 -0.00268 2.09348 A15 1.80266 -0.00214 0.00000 -0.03661 -0.03711 1.76555 A16 2.01139 -0.00072 0.00000 -0.01301 -0.01363 1.99776 A17 1.46489 0.00083 0.00000 0.03904 0.03926 1.50415 A18 1.79291 0.00024 0.00000 0.01362 0.01381 1.80672 A19 0.88912 0.00028 0.00000 -0.03313 -0.03269 0.85642 A20 1.21312 0.00026 0.00000 -0.04026 -0.04026 1.17286 A21 1.48474 0.00082 0.00000 -0.02227 -0.02249 1.46225 A22 1.91637 -0.00037 0.00000 -0.02262 -0.02269 1.89368 A23 1.60317 0.00106 0.00000 0.00873 0.00871 1.61188 A24 1.59222 -0.00056 0.00000 0.00519 0.00277 1.59499 A25 2.09918 -0.00237 0.00000 -0.01121 -0.01144 2.08774 A26 2.15385 -0.00164 0.00000 -0.06765 -0.06810 2.08575 A27 1.92609 0.00438 0.00000 0.09270 0.09318 2.01927 A28 1.86732 0.00170 0.00000 0.03274 0.03299 1.90031 A29 1.57034 -0.00053 0.00000 0.01817 0.01784 1.58818 A30 1.61806 -0.00081 0.00000 -0.01521 -0.01496 1.60310 A31 1.69552 0.00221 0.00000 0.02513 0.02526 1.72078 A32 2.02222 -0.00158 0.00000 0.01840 0.01783 2.04005 A33 2.08791 -0.00074 0.00000 0.00492 0.00410 2.09201 A34 2.14116 -0.00145 0.00000 -0.05462 -0.05446 2.08670 A35 1.97971 0.00214 0.00000 0.03786 0.03787 2.01758 A36 0.75784 0.00036 0.00000 -0.00190 -0.00135 0.75650 D1 0.50814 0.00037 0.00000 0.05168 0.05171 0.55985 D2 -2.88944 0.00077 0.00000 0.08504 0.08526 -2.80419 D3 -3.07390 0.00178 0.00000 0.05519 0.05423 -3.01966 D4 -0.18829 0.00217 0.00000 0.08855 0.08778 -0.10051 D5 -1.06380 0.00028 0.00000 0.00690 0.00688 -1.05692 D6 1.82181 0.00067 0.00000 0.04025 0.04042 1.86223 D7 -1.80587 0.00235 0.00000 -0.02714 -0.02818 -1.83404 D8 1.73616 0.00131 0.00000 -0.00933 -0.00962 1.72654 D9 0.96208 -0.00117 0.00000 -0.02182 -0.02174 0.94033 D10 -1.18840 0.00105 0.00000 -0.00725 -0.00698 -1.19538 D11 -3.11550 -0.00335 0.00000 -0.10057 -0.10080 3.06688 D12 -1.10984 -0.00201 0.00000 -0.05685 -0.05651 -1.16635 D13 3.02287 0.00021 0.00000 -0.04229 -0.04176 2.98112 D14 1.09577 -0.00419 0.00000 -0.13561 -0.13557 0.96019 D15 -3.07738 -0.00266 0.00000 -0.09526 -0.09525 3.11056 D16 1.05533 -0.00044 0.00000 -0.08070 -0.08049 0.97484 D17 -0.87178 -0.00484 0.00000 -0.17402 -0.17430 -1.04608 D18 0.02406 -0.00084 0.00000 -0.03166 -0.03166 -0.00760 D19 2.91129 0.00004 0.00000 0.00569 0.00541 2.91670 D20 -2.86372 -0.00132 0.00000 -0.06537 -0.06544 -2.92916 D21 0.02351 -0.00044 0.00000 -0.02801 -0.02837 -0.00486 D22 -0.56511 0.00066 0.00000 0.00068 0.00075 -0.56436 D23 2.99905 -0.00026 0.00000 0.01695 0.01694 3.01600 D24 1.01838 0.00033 0.00000 0.02795 0.02772 1.04609 D25 2.83093 0.00000 0.00000 -0.03322 -0.03333 2.79760 D26 0.11190 -0.00092 0.00000 -0.01696 -0.01713 0.09477 D27 -1.86877 -0.00034 0.00000 -0.00596 -0.00636 -1.87513 D28 1.77783 -0.00201 0.00000 -0.01975 -0.01971 1.75813 D29 2.15057 -0.00255 0.00000 -0.02625 -0.02666 2.12391 D30 -1.76685 -0.00066 0.00000 -0.03319 -0.03294 -1.79979 D31 -1.39411 -0.00121 0.00000 -0.03970 -0.03989 -1.43401 D32 -0.84741 0.00064 0.00000 -0.02854 -0.02885 -0.87626 D33 1.26649 -0.00003 0.00000 -0.01081 -0.01067 1.25582 D34 -3.03652 0.00207 0.00000 0.02772 0.02768 -3.00885 D35 1.24479 0.00055 0.00000 -0.00973 -0.01021 1.23458 D36 -2.92449 -0.00012 0.00000 0.00799 0.00797 -2.91653 D37 -0.94432 0.00198 0.00000 0.04653 0.04632 -0.89800 D38 -3.03892 -0.00002 0.00000 -0.01546 -0.01555 -3.05446 D39 -0.92502 -0.00069 0.00000 0.00227 0.00263 -0.92239 D40 1.05516 0.00141 0.00000 0.04081 0.04098 1.09614 D41 2.97915 0.00033 0.00000 -0.06047 -0.06062 2.91853 D42 -1.99082 -0.00013 0.00000 -0.02271 -0.02322 -2.01405 D43 0.24173 -0.00032 0.00000 0.01114 0.01114 0.25287 D44 -0.05428 -0.00071 0.00000 0.01859 0.01895 -0.03533 D45 -1.79918 -0.00084 0.00000 -0.02629 -0.02625 -1.82543 D46 1.77404 -0.00119 0.00000 -0.00306 -0.00321 1.77083 D47 1.76918 -0.00086 0.00000 0.00809 0.00868 1.77787 D48 2.21027 -0.00168 0.00000 0.00918 0.00962 2.21988 D49 0.02429 -0.00098 0.00000 -0.03679 -0.03652 -0.01223 D50 -2.68568 -0.00133 0.00000 -0.01356 -0.01348 -2.69916 D51 -1.89300 0.00123 0.00000 0.06695 0.06644 -1.82656 D52 -1.45192 0.00041 0.00000 0.06804 0.06737 -1.38454 D53 2.64529 0.00111 0.00000 0.02207 0.02124 2.66652 D54 -0.06468 0.00076 0.00000 0.04530 0.04428 -0.02040 D55 -2.05541 0.00068 0.00000 0.00299 0.00340 -2.05201 D56 1.54498 0.00022 0.00000 -0.00869 -0.00955 1.53543 Item Value Threshold Converged? Maximum Force 0.007878 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.139363 0.001800 NO RMS Displacement 0.031936 0.001200 NO Predicted change in Energy=-2.481142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418997 1.387631 0.510597 2 6 0 1.280092 0.697985 -0.299823 3 6 0 1.282357 -0.691921 -0.309257 4 6 0 0.431785 -1.397676 0.496201 5 1 0 0.119372 0.987397 1.460337 6 1 0 0.350058 2.455924 0.425231 7 1 0 1.810851 1.217951 -1.076819 8 1 0 1.812015 -1.195847 -1.097313 9 1 0 0.137889 -1.020818 1.455259 10 1 0 0.361132 -2.464662 0.396942 11 6 0 -1.516218 0.692872 -0.246294 12 6 0 -1.526585 -0.682615 -0.220869 13 1 0 -1.385221 1.203422 -1.177036 14 1 0 -2.039195 1.239211 0.514241 15 1 0 -1.415066 -1.233378 -1.131879 16 1 0 -2.041659 -1.193587 0.569726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368896 0.000000 3 C 2.396265 1.389939 0.000000 4 C 2.785373 2.396888 1.367599 0.000000 5 H 1.073298 2.128190 2.702611 2.591473 0.000000 6 H 1.073914 2.116841 3.364161 3.855120 1.811417 7 H 2.118003 1.075078 2.125104 3.349287 3.058008 8 H 3.346674 2.122623 1.074947 2.117795 3.764726 9 H 2.602313 2.709100 2.128732 1.071536 2.008306 10 H 3.854403 3.366349 2.118958 1.073920 3.620216 11 C 2.191035 2.796827 3.123082 2.952356 2.382118 12 C 2.933641 3.128854 2.810348 2.204703 2.885233 13 H 2.477345 2.851116 3.385460 3.587052 3.044043 14 H 2.462671 3.460244 3.929393 3.613757 2.370214 15 H 3.595998 3.418531 2.871580 2.467488 3.742448 16 H 3.566652 3.920228 3.474675 2.482938 3.196863 6 7 8 9 10 6 H 0.000000 7 H 2.433649 0.000000 8 H 4.217925 2.413886 0.000000 9 H 3.632314 3.771247 3.057606 0.000000 10 H 4.920680 4.223185 2.438801 1.804040 0.000000 11 C 2.653730 3.469131 3.920284 2.927129 3.729372 12 C 3.713443 3.934880 3.489672 2.386265 2.668494 13 H 2.673427 3.197675 3.998145 3.767769 4.356834 14 H 2.682693 4.165906 4.833056 3.276116 4.415202 15 H 4.376209 4.051985 3.227484 3.024919 2.647307 16 H 4.365790 4.834093 4.198788 2.358908 2.723764 11 12 13 14 15 11 C 0.000000 12 C 1.375761 0.000000 13 H 1.069627 2.119287 0.000000 14 H 1.072569 2.120512 1.813665 0.000000 15 H 2.122482 1.070381 2.437402 3.035283 0.000000 16 H 2.121486 1.073049 3.037720 2.433432 1.813742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397784 1.392795 0.514424 2 6 0 1.271053 0.717498 -0.295051 3 6 0 1.295055 -0.672192 -0.305831 4 6 0 0.454121 -1.391956 0.497348 5 1 0 0.102687 0.986978 1.463213 6 1 0 0.312318 2.459965 0.429968 7 1 0 1.795063 1.246471 -1.070547 8 1 0 1.833984 -1.166993 -1.093383 9 1 0 0.152593 -1.020696 1.456220 10 1 0 0.400335 -2.459816 0.396921 11 6 0 -1.524930 0.668641 -0.246761 12 6 0 -1.513849 -0.706865 -0.222691 13 1 0 -1.400200 1.182107 -1.176760 14 1 0 -2.057791 1.205981 0.513325 15 1 0 -1.392046 -1.254906 -1.134025 16 1 0 -2.022342 -1.226613 0.566442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4922913 3.6516971 2.3932983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.4542906315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.000181 0.001155 -0.018799 Ang= 2.16 deg. 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 canonical form, NReq=4724212. 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) = -231.602858926 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003253937 0.003472240 -0.000071040 2 6 0.003007089 -0.000414271 -0.000402049 3 6 0.003812986 0.000881222 -0.001112359 4 6 -0.004175152 -0.004491641 0.000263007 5 1 0.001157326 0.002216790 -0.001551347 6 1 -0.000559233 0.000399095 0.000842464 7 1 -0.000807602 0.000501127 0.000811785 8 1 -0.000767516 -0.000958646 0.000856781 9 1 0.000953729 -0.000571012 -0.000585338 10 1 -0.000215742 -0.000404413 -0.000107514 11 6 0.001969085 0.000866573 0.001192909 12 6 0.002012188 -0.002538955 0.000207016 13 1 -0.000942894 0.001218931 -0.000356605 14 1 -0.000480383 0.001200088 0.000121239 15 1 -0.001129433 -0.000500814 0.000053707 16 1 -0.000580511 -0.000876313 -0.000162658 ------------------------------------------------------------------- Cartesian Forces: Max 0.004491641 RMS 0.001614635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005015160 RMS 0.001068514 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04969 0.00414 0.01566 0.02307 0.02486 Eigenvalues --- 0.02550 0.03022 0.03056 0.03698 0.03742 Eigenvalues --- 0.04296 0.04597 0.04921 0.05386 0.05571 Eigenvalues --- 0.06729 0.06762 0.07149 0.07769 0.08516 Eigenvalues --- 0.08592 0.09311 0.10292 0.13205 0.13328 Eigenvalues --- 0.15681 0.15845 0.18270 0.29101 0.32992 Eigenvalues --- 0.34622 0.36671 0.36684 0.36692 0.36694 Eigenvalues --- 0.36766 0.37124 0.37149 0.40427 0.45872 Eigenvalues --- 0.48109 0.485691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D1 A19 1 0.55658 0.48126 0.18984 -0.16872 0.16689 D22 D50 A20 D2 A5 1 0.15999 -0.15559 0.15411 -0.15070 -0.14216 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00911 -0.10107 -0.00158 -0.04969 2 R2 -0.01562 -0.00684 -0.00036 0.00414 3 R3 -0.00355 -0.00241 0.00117 0.01566 4 R4 -0.35340 0.55658 0.00023 0.02307 5 R5 -0.05401 0.10201 0.00009 0.02486 6 R6 -0.00452 0.00212 0.00012 0.02550 7 R7 0.01039 -0.09842 0.00080 0.03022 8 R8 -0.00452 0.00071 -0.00028 0.03056 9 R9 -0.03596 0.00271 -0.00074 0.03698 10 R10 -0.00355 -0.00315 -0.00022 0.03742 11 R11 -0.37516 0.48126 -0.00004 0.04296 12 R12 -0.10927 0.10926 -0.00014 0.04597 13 R13 -0.12253 0.18984 0.00068 0.04921 14 R14 -0.13114 0.03797 0.00221 0.05386 15 R15 0.06857 -0.12390 0.00049 0.05571 16 R16 -0.00712 -0.00255 -0.00016 0.06729 17 R17 -0.00008 -0.00145 0.00089 0.06762 18 R18 -0.00001 0.00310 0.00088 0.07149 19 R19 -0.00152 -0.00259 0.00090 0.07769 20 A1 0.00989 0.02990 0.00141 0.08516 21 A2 -0.05952 0.01584 0.00159 0.08592 22 A3 -0.02545 -0.01492 0.00007 0.09311 23 A4 0.01169 0.02081 -0.00201 0.10292 24 A5 0.11821 -0.14216 0.00205 0.13205 25 A6 0.01134 -0.00406 -0.00248 0.13328 26 A7 0.04231 0.02211 -0.00032 0.15681 27 A8 -0.02589 0.00263 -0.00254 0.15845 28 A9 -0.01329 -0.02076 0.00000 0.18270 29 A10 0.04312 0.02113 -0.00100 0.29101 30 A11 -0.01880 -0.02260 -0.00121 0.32992 31 A12 -0.02187 0.00580 0.00044 0.34622 32 A13 0.01223 0.01499 0.00016 0.36671 33 A14 -0.00064 0.01487 -0.00067 0.36684 34 A15 -0.07559 0.01181 0.00026 0.36692 35 A16 -0.04381 0.02497 0.00049 0.36694 36 A17 0.12150 -0.12936 0.00084 0.36766 37 A18 0.03934 -0.01852 -0.00127 0.37124 38 A19 -0.13045 0.16689 -0.00219 0.37149 39 A20 -0.13028 0.15411 0.00172 0.40427 40 A21 -0.09006 0.12851 -0.00006 0.45872 41 A22 0.02036 -0.00433 0.00374 0.48109 42 A23 -0.01171 -0.04530 0.00777 0.48569 43 A24 0.07395 -0.09122 0.000001000.00000 44 A25 -0.09368 0.01941 0.000001000.00000 45 A26 -0.10524 0.04438 0.000001000.00000 46 A27 0.17604 -0.00312 0.000001000.00000 47 A28 0.06111 -0.02436 0.000001000.00000 48 A29 -0.04950 -0.00548 0.000001000.00000 49 A30 0.02031 -0.08441 0.000001000.00000 50 A31 0.04729 -0.00536 0.000001000.00000 51 A32 -0.03805 -0.03066 0.000001000.00000 52 A33 -0.00647 0.00387 0.000001000.00000 53 A34 -0.09335 0.04641 0.000001000.00000 54 A35 0.09187 -0.00143 0.000001000.00000 55 A36 -0.00065 0.07022 0.000001000.00000 56 D1 0.18488 -0.16872 0.000001000.00000 57 D2 0.19937 -0.15070 0.000001000.00000 58 D3 0.08828 0.01043 0.000001000.00000 59 D4 0.10278 0.02845 0.000001000.00000 60 D5 0.05801 0.00210 0.000001000.00000 61 D6 0.07250 0.02012 0.000001000.00000 62 D7 -0.07594 0.10609 0.000001000.00000 63 D8 0.03345 -0.06400 0.000001000.00000 64 D9 -0.12450 -0.01055 0.000001000.00000 65 D10 -0.02310 -0.01138 0.000001000.00000 66 D11 -0.20318 -0.00090 0.000001000.00000 67 D12 -0.15603 -0.01311 0.000001000.00000 68 D13 -0.05463 -0.01394 0.000001000.00000 69 D14 -0.23471 -0.00347 0.000001000.00000 70 D15 -0.19631 -0.00099 0.000001000.00000 71 D16 -0.09491 -0.00182 0.000001000.00000 72 D17 -0.27499 0.00865 0.000001000.00000 73 D18 -0.02473 0.00730 0.000001000.00000 74 D19 -0.01492 0.03045 0.000001000.00000 75 D20 -0.03738 -0.01338 0.000001000.00000 76 D21 -0.02758 0.00977 0.000001000.00000 77 D22 -0.11127 0.15999 0.000001000.00000 78 D23 -0.01537 0.00897 0.000001000.00000 79 D24 -0.01036 0.01680 0.000001000.00000 80 D25 -0.12175 0.13997 0.000001000.00000 81 D26 -0.02585 -0.01104 0.000001000.00000 82 D27 -0.02084 -0.00322 0.000001000.00000 83 D28 -0.01476 -0.06323 0.000001000.00000 84 D29 -0.02073 -0.07329 0.000001000.00000 85 D30 -0.09647 0.07783 0.000001000.00000 86 D31 -0.10243 0.06778 0.000001000.00000 87 D32 -0.04284 0.02375 0.000001000.00000 88 D33 -0.05598 0.01993 0.000001000.00000 89 D34 0.03451 0.01531 0.000001000.00000 90 D35 -0.01034 0.01494 0.000001000.00000 91 D36 -0.02349 0.01112 0.000001000.00000 92 D37 0.06700 0.00651 0.000001000.00000 93 D38 -0.02566 0.00977 0.000001000.00000 94 D39 -0.03881 0.00595 0.000001000.00000 95 D40 0.05168 0.00133 0.000001000.00000 96 D41 -0.08902 0.00547 0.000001000.00000 97 D42 -0.03658 0.02684 0.000001000.00000 98 D43 -0.03127 0.00856 0.000001000.00000 99 D44 0.08794 -0.00658 0.000001000.00000 100 D45 0.11222 0.01460 0.000001000.00000 101 D46 0.10843 -0.10556 0.000001000.00000 102 D47 0.04147 -0.05661 0.000001000.00000 103 D48 0.05143 -0.07789 0.000001000.00000 104 D49 0.06575 -0.03543 0.000001000.00000 105 D50 0.06196 -0.15559 0.000001000.00000 106 D51 0.03224 0.08864 0.000001000.00000 107 D52 0.04220 0.06735 0.000001000.00000 108 D53 0.05651 0.10981 0.000001000.00000 109 D54 0.05272 -0.01035 0.000001000.00000 110 D55 -0.01937 0.02991 0.000001000.00000 111 D56 0.05843 -0.12194 0.000001000.00000 RFO step: Lambda0=4.991778207D-05 Lambda=-6.88804258D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661813 RMS(Int)= 0.00016476 Iteration 2 RMS(Cart)= 0.00015460 RMS(Int)= 0.00007929 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58684 0.00358 0.00000 0.00215 0.00217 2.58901 R2 2.02824 -0.00233 0.00000 -0.00563 -0.00555 2.02269 R3 2.02940 0.00037 0.00000 0.00089 0.00089 2.03029 R4 4.14046 0.00033 0.00000 0.03478 0.03476 4.17522 R5 2.62660 0.00444 0.00000 0.01241 0.01242 2.63902 R6 2.03160 -0.00074 0.00000 -0.00159 -0.00159 2.03002 R7 2.58439 0.00405 0.00000 0.00407 0.00407 2.58846 R8 2.03135 -0.00056 0.00000 -0.00116 -0.00116 2.03020 R9 2.02491 -0.00083 0.00000 -0.00139 -0.00141 2.02350 R10 2.02941 0.00043 0.00000 0.00097 0.00097 2.03039 R11 4.16629 -0.00011 0.00000 0.01780 0.01781 4.18410 R12 5.75241 -0.00035 0.00000 -0.00168 -0.00172 5.75068 R13 4.50939 -0.00013 0.00000 0.00674 0.00671 4.51609 R14 4.45769 -0.00014 0.00000 -0.00739 -0.00736 4.45033 R15 2.59981 0.00502 0.00000 0.00225 0.00224 2.60205 R16 2.02130 0.00110 0.00000 0.00216 0.00223 2.02353 R17 2.02686 0.00093 0.00000 0.00219 0.00219 2.02905 R18 2.02273 0.00009 0.00000 0.00041 0.00041 2.02314 R19 2.02777 0.00065 0.00000 0.00120 0.00121 2.02898 A1 2.10785 -0.00074 0.00000 -0.00381 -0.00370 2.10415 A2 2.08803 0.00121 0.00000 0.00884 0.00886 2.09689 A3 1.76332 -0.00056 0.00000 0.00486 0.00466 1.76797 A4 2.00796 -0.00061 0.00000 -0.00546 -0.00557 2.00239 A5 1.51163 0.00028 0.00000 -0.00775 -0.00767 1.50396 A6 1.80418 0.00044 0.00000 0.00178 0.00177 1.80595 A7 2.10462 0.00105 0.00000 0.01355 0.01341 2.11803 A8 2.08836 -0.00147 0.00000 -0.01208 -0.01203 2.07633 A9 2.06910 0.00026 0.00000 -0.00320 -0.00316 2.06594 A10 2.10718 0.00088 0.00000 0.01363 0.01347 2.12065 A11 2.06526 0.00078 0.00000 -0.00086 -0.00083 2.06443 A12 2.09013 -0.00183 0.00000 -0.01503 -0.01496 2.07517 A13 2.11323 -0.00085 0.00000 -0.00586 -0.00589 2.10735 A14 2.09348 0.00073 0.00000 0.00205 0.00206 2.09554 A15 1.76555 -0.00036 0.00000 0.00690 0.00686 1.77241 A16 1.99776 0.00002 0.00000 0.00247 0.00247 2.00023 A17 1.50415 0.00016 0.00000 -0.00463 -0.00465 1.49951 A18 1.80672 0.00031 0.00000 -0.00025 -0.00020 1.80652 A19 0.85642 -0.00002 0.00000 0.01062 0.01072 0.86714 A20 1.17286 0.00003 0.00000 0.00587 0.00590 1.17876 A21 1.46225 -0.00002 0.00000 0.00542 0.00544 1.46769 A22 1.89368 0.00119 0.00000 0.01096 0.01080 1.90448 A23 1.61188 -0.00018 0.00000 -0.00666 -0.00659 1.60529 A24 1.59499 -0.00054 0.00000 -0.00644 -0.00648 1.58852 A25 2.08774 -0.00073 0.00000 -0.00022 -0.00010 2.08764 A26 2.08575 0.00079 0.00000 0.00697 0.00701 2.09276 A27 2.01927 -0.00031 0.00000 -0.00661 -0.00675 2.01252 A28 1.90031 0.00073 0.00000 0.00387 0.00369 1.90400 A29 1.58818 0.00017 0.00000 0.00483 0.00492 1.59310 A30 1.60310 -0.00036 0.00000 -0.00743 -0.00740 1.59570 A31 1.72078 0.00087 0.00000 0.00597 0.00580 1.72658 A32 2.04005 -0.00002 0.00000 0.00262 0.00268 2.04274 A33 2.09201 -0.00044 0.00000 0.00091 0.00089 2.09290 A34 2.08670 0.00062 0.00000 0.00462 0.00467 2.09137 A35 2.01758 -0.00047 0.00000 -0.00670 -0.00670 2.01087 A36 0.75650 0.00042 0.00000 0.00961 0.00972 0.76622 D1 0.55985 0.00130 0.00000 0.01740 0.01748 0.57733 D2 -2.80419 0.00051 0.00000 0.00798 0.00797 -2.79622 D3 -3.01966 0.00078 0.00000 0.01497 0.01507 -3.00460 D4 -0.10051 -0.00001 0.00000 0.00554 0.00556 -0.09495 D5 -1.05692 0.00147 0.00000 0.02450 0.02458 -1.03235 D6 1.86223 0.00068 0.00000 0.01507 0.01507 1.87730 D7 -1.83404 0.00036 0.00000 -0.01375 -0.01355 -1.84760 D8 1.72654 0.00042 0.00000 -0.01481 -0.01468 1.71186 D9 0.94033 -0.00155 0.00000 -0.03461 -0.03458 0.90575 D10 -1.19538 -0.00099 0.00000 -0.03441 -0.03448 -1.22986 D11 3.06688 -0.00063 0.00000 -0.02711 -0.02711 3.03977 D12 -1.16635 -0.00082 0.00000 -0.02946 -0.02954 -1.19589 D13 2.98112 -0.00026 0.00000 -0.02927 -0.02943 2.95168 D14 0.96019 0.00010 0.00000 -0.02197 -0.02206 0.93813 D15 3.11056 -0.00028 0.00000 -0.02210 -0.02209 3.08847 D16 0.97484 0.00028 0.00000 -0.02191 -0.02198 0.95286 D17 -1.04608 0.00064 0.00000 -0.01461 -0.01461 -1.06069 D18 -0.00760 0.00020 0.00000 0.00444 0.00437 -0.00323 D19 2.91670 -0.00094 0.00000 -0.00924 -0.00940 2.90730 D20 -2.92916 0.00120 0.00000 0.01490 0.01495 -2.91421 D21 -0.00486 0.00007 0.00000 0.00122 0.00118 -0.00368 D22 -0.56436 -0.00115 0.00000 -0.01611 -0.01616 -0.58052 D23 3.01600 -0.00090 0.00000 -0.01317 -0.01323 3.00277 D24 1.04609 -0.00137 0.00000 -0.01869 -0.01883 1.02726 D25 2.79760 -0.00032 0.00000 -0.00405 -0.00408 2.79352 D26 0.09477 -0.00008 0.00000 -0.00111 -0.00115 0.09362 D27 -1.87513 -0.00054 0.00000 -0.00663 -0.00675 -1.88188 D28 1.75813 -0.00036 0.00000 0.00501 0.00497 1.76310 D29 2.12391 -0.00010 0.00000 0.00515 0.00511 2.12902 D30 -1.79979 -0.00041 0.00000 0.00227 0.00224 -1.79755 D31 -1.43401 -0.00015 0.00000 0.00241 0.00238 -1.43163 D32 -0.87626 0.00117 0.00000 0.01136 0.01140 -0.86486 D33 1.25582 0.00093 0.00000 0.01526 0.01532 1.27113 D34 -3.00885 0.00045 0.00000 0.00851 0.00854 -3.00030 D35 1.23458 0.00031 0.00000 0.00478 0.00477 1.23935 D36 -2.91653 0.00008 0.00000 0.00868 0.00868 -2.90784 D37 -0.89800 -0.00040 0.00000 0.00193 0.00191 -0.89609 D38 -3.05446 0.00038 0.00000 0.00623 0.00622 -3.04825 D39 -0.92239 0.00015 0.00000 0.01013 0.01014 -0.91225 D40 1.09614 -0.00033 0.00000 0.00338 0.00336 1.09950 D41 2.91853 -0.00030 0.00000 -0.03854 -0.03839 2.88014 D42 -2.01405 -0.00002 0.00000 0.00263 0.00270 -2.01134 D43 0.25287 0.00008 0.00000 0.01012 0.01014 0.26301 D44 -0.03533 0.00016 0.00000 0.01280 0.01282 -0.02251 D45 -1.82543 -0.00032 0.00000 0.00376 0.00378 -1.82165 D46 1.77083 0.00051 0.00000 0.00835 0.00831 1.77914 D47 1.77787 0.00038 0.00000 0.01171 0.01176 1.78963 D48 2.21988 0.00032 0.00000 0.01175 0.01178 2.23166 D49 -0.01223 -0.00011 0.00000 0.00266 0.00272 -0.00951 D50 -2.69916 0.00073 0.00000 0.00726 0.00725 -2.69191 D51 -1.82656 -0.00032 0.00000 0.01033 0.01040 -1.81617 D52 -1.38454 -0.00038 0.00000 0.01037 0.01042 -1.37413 D53 2.66652 -0.00080 0.00000 0.00129 0.00135 2.66788 D54 -0.02040 0.00003 0.00000 0.00589 0.00588 -0.01451 D55 -2.05201 -0.00110 0.00000 -0.02249 -0.02224 -2.07426 D56 1.53543 -0.00071 0.00000 -0.02458 -0.02438 1.51105 Item Value Threshold Converged? Maximum Force 0.005015 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.080831 0.001800 NO RMS Displacement 0.016557 0.001200 NO Predicted change in Energy=-3.260750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426753 1.410646 0.501216 2 6 0 1.291530 0.701282 -0.289972 3 6 0 1.291775 -0.695216 -0.295910 4 6 0 0.431355 -1.414494 0.490561 5 1 0 0.125262 1.030171 1.455164 6 1 0 0.354524 2.477784 0.399733 7 1 0 1.825959 1.215115 -1.067371 8 1 0 1.823987 -1.200841 -1.080311 9 1 0 0.132331 -1.048537 1.451421 10 1 0 0.360980 -2.480497 0.376138 11 6 0 -1.526584 0.689854 -0.238049 12 6 0 -1.534497 -0.686983 -0.222549 13 1 0 -1.407691 1.207875 -1.167644 14 1 0 -2.040537 1.236839 0.529772 15 1 0 -1.430848 -1.231843 -1.138281 16 1 0 -2.043694 -1.209263 0.565328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370043 0.000000 3 C 2.412121 1.396510 0.000000 4 C 2.825164 2.413637 1.369752 0.000000 5 H 1.070361 2.124582 2.721024 2.645853 0.000000 6 H 1.074384 2.123590 3.380871 3.894096 1.806123 7 H 2.111036 1.074238 2.128349 3.359601 3.047910 8 H 3.357582 2.127491 1.074333 2.110145 3.780438 9 H 2.652763 2.727280 2.126572 1.070790 2.078723 10 H 3.893708 3.381323 2.122559 1.074433 3.680306 11 C 2.209429 2.818616 3.140846 2.965245 2.389850 12 C 2.961483 3.149326 2.827236 2.214130 2.918585 13 H 2.488251 2.883183 3.415962 3.606737 3.043131 14 H 2.473568 3.472963 3.939402 3.625101 2.364265 15 H 3.622344 3.444988 2.900040 2.480783 3.776790 16 H 3.601546 3.937695 3.483005 2.484668 3.242105 6 7 8 9 10 6 H 0.000000 7 H 2.431429 0.000000 8 H 4.228727 2.415992 0.000000 9 H 3.686510 3.786397 3.048698 0.000000 10 H 4.958341 4.229353 2.428817 1.805276 0.000000 11 C 2.672457 3.493310 3.938332 2.937399 3.740488 12 C 3.737831 3.952767 3.504172 2.389814 2.677303 13 H 2.678571 3.235212 4.031536 3.784516 4.372133 14 H 2.700587 4.183434 4.844502 3.285382 4.428258 15 H 4.394812 4.074239 3.255499 3.030459 2.657677 16 H 4.401498 4.849487 4.203232 2.355011 2.726589 11 12 13 14 15 11 C 0.000000 12 C 1.376947 0.000000 13 H 1.070807 2.121266 0.000000 14 H 1.073727 2.126770 1.811782 0.000000 15 H 2.124265 1.070599 2.440004 3.041137 0.000000 16 H 2.125902 1.073688 3.041421 2.446362 1.810628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429178 1.409727 0.500479 2 6 0 1.292827 0.698749 -0.290493 3 6 0 1.291143 -0.697750 -0.295689 4 6 0 0.429879 -1.415422 0.491325 5 1 0 0.127342 1.030176 1.454685 6 1 0 0.358403 2.476910 0.398442 7 1 0 1.827818 1.211431 -1.068265 8 1 0 1.822510 -1.204526 -1.079921 9 1 0 0.131541 -1.048542 1.452046 10 1 0 0.358011 -2.481387 0.377482 11 6 0 -1.525290 0.691239 -0.238037 12 6 0 -1.535101 -0.685577 -0.221804 13 1 0 -1.405857 1.208601 -1.167930 14 1 0 -2.038343 1.239341 0.529589 15 1 0 -1.432375 -1.231066 -1.137265 16 1 0 -2.044870 -1.206735 0.566446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4393035 3.6229117 2.3546874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.4915025210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000954 -0.000674 0.008453 Ang= 0.98 deg. 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 canonical form, NReq=4724156. 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) = -231.603178722 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566802 -0.000405181 -0.000331364 2 6 -0.000163624 -0.001146164 0.000427471 3 6 0.000115959 0.001067983 0.000032320 4 6 0.000332239 0.000229703 0.000277828 5 1 -0.000552648 0.000244301 0.000313934 6 1 0.000063361 -0.000159199 -0.000182123 7 1 0.000014372 -0.000102663 -0.000218829 8 1 0.000098667 0.000055925 -0.000117090 9 1 -0.000292617 -0.000003126 -0.000044910 10 1 0.000002941 0.000174675 -0.000229909 11 6 -0.000357638 -0.001796111 -0.000420034 12 6 -0.000000284 0.001471154 0.000001340 13 1 -0.000145821 0.000520716 0.000264090 14 1 0.000273679 -0.000051420 0.000145249 15 1 -0.000036212 -0.000090771 -0.000040927 16 1 0.000080825 -0.000009823 0.000122956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796111 RMS 0.000467366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485961 RMS 0.000218812 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00203 0.01137 0.02327 0.02525 Eigenvalues --- 0.02554 0.03013 0.03051 0.03684 0.03730 Eigenvalues --- 0.04279 0.04585 0.04880 0.05367 0.05488 Eigenvalues --- 0.06735 0.06764 0.07116 0.07806 0.08439 Eigenvalues --- 0.08585 0.09233 0.10311 0.13236 0.13614 Eigenvalues --- 0.15654 0.15913 0.18326 0.29239 0.33051 Eigenvalues --- 0.34645 0.36671 0.36688 0.36692 0.36697 Eigenvalues --- 0.36768 0.37127 0.37155 0.40534 0.46023 Eigenvalues --- 0.48071 0.490651000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 A19 D1 1 0.55470 0.47791 0.19101 0.16981 -0.16461 D22 D50 A20 D2 A5 1 0.15576 -0.15389 0.15201 -0.15122 -0.14385 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00928 -0.10384 0.00041 -0.05278 2 R2 -0.01680 -0.00477 -0.00045 0.00203 3 R3 -0.00356 -0.00340 0.00030 0.01137 4 R4 -0.35281 0.55470 0.00010 0.02327 5 R5 -0.05400 0.09356 -0.00013 0.02525 6 R6 -0.00450 0.00291 -0.00011 0.02554 7 R7 0.00931 -0.09848 0.00004 0.03013 8 R8 -0.00450 0.00097 -0.00009 0.03051 9 R9 -0.03647 0.00318 -0.00005 0.03684 10 R10 -0.00356 -0.00433 -0.00006 0.03730 11 R11 -0.37436 0.47791 0.00003 0.04279 12 R12 -0.10994 0.10650 0.00002 0.04585 13 R13 -0.12217 0.19101 0.00011 0.04880 14 R14 -0.13126 0.02662 0.00004 0.05367 15 R15 0.06849 -0.13213 -0.00014 0.05488 16 R16 -0.00741 -0.00190 0.00004 0.06735 17 R17 -0.00012 -0.00149 0.00001 0.06764 18 R18 -0.00002 0.00405 -0.00005 0.07116 19 R19 -0.00145 -0.00223 0.00001 0.07806 20 A1 0.00978 0.03495 -0.00011 0.08439 21 A2 -0.05945 0.01286 0.00003 0.08585 22 A3 -0.02625 -0.01358 -0.00012 0.09233 23 A4 0.01166 0.01903 0.00001 0.10311 24 A5 0.11877 -0.14385 0.00000 0.13236 25 A6 0.01291 -0.00426 0.00036 0.13614 26 A7 0.04254 0.02600 -0.00003 0.15654 27 A8 -0.02581 0.00001 0.00029 0.15913 28 A9 -0.01355 -0.02270 0.00027 0.18326 29 A10 0.04228 0.02276 0.00024 0.29239 30 A11 -0.01853 -0.02450 0.00012 0.33051 31 A12 -0.02122 0.00584 0.00005 0.34645 32 A13 0.01133 0.01635 -0.00001 0.36671 33 A14 -0.00052 0.01236 0.00004 0.36688 34 A15 -0.07480 0.01091 -0.00003 0.36692 35 A16 -0.04355 0.02670 -0.00021 0.36697 36 A17 0.12121 -0.12713 -0.00005 0.36768 37 A18 0.03932 -0.01972 0.00015 0.37127 38 A19 -0.13023 0.16981 0.00018 0.37155 39 A20 -0.13004 0.15201 -0.00042 0.40534 40 A21 -0.08975 0.12721 0.00012 0.46023 41 A22 0.02010 -0.00551 0.00024 0.48071 42 A23 -0.01198 -0.04304 -0.00201 0.49065 43 A24 0.07511 -0.09629 0.000001000.00000 44 A25 -0.09320 0.02451 0.000001000.00000 45 A26 -0.10526 0.04400 0.000001000.00000 46 A27 0.17602 -0.00651 0.000001000.00000 47 A28 0.06058 -0.02242 0.000001000.00000 48 A29 -0.04901 0.00567 0.000001000.00000 49 A30 0.02009 -0.08974 0.000001000.00000 50 A31 0.04695 -0.00356 0.000001000.00000 51 A32 -0.03740 -0.02025 0.000001000.00000 52 A33 -0.00717 0.00374 0.000001000.00000 53 A34 -0.09268 0.04505 0.000001000.00000 54 A35 0.09184 -0.00311 0.000001000.00000 55 A36 0.00029 0.06933 0.000001000.00000 56 D1 0.18600 -0.16461 0.000001000.00000 57 D2 0.19988 -0.15122 0.000001000.00000 58 D3 0.08934 0.01491 0.000001000.00000 59 D4 0.10323 0.02830 0.000001000.00000 60 D5 0.05909 0.00583 0.000001000.00000 61 D6 0.07298 0.01922 0.000001000.00000 62 D7 -0.07575 0.09823 0.000001000.00000 63 D8 0.03304 -0.07036 0.000001000.00000 64 D9 -0.12448 -0.01837 0.000001000.00000 65 D10 -0.02295 -0.02504 0.000001000.00000 66 D11 -0.20226 -0.01249 0.000001000.00000 67 D12 -0.15627 -0.02583 0.000001000.00000 68 D13 -0.05474 -0.03250 0.000001000.00000 69 D14 -0.23405 -0.01995 0.000001000.00000 70 D15 -0.19638 -0.01176 0.000001000.00000 71 D16 -0.09485 -0.01844 0.000001000.00000 72 D17 -0.27416 -0.00589 0.000001000.00000 73 D18 -0.02453 0.00475 0.000001000.00000 74 D19 -0.01503 0.02565 0.000001000.00000 75 D20 -0.03670 -0.01144 0.000001000.00000 76 D21 -0.02720 0.00946 0.000001000.00000 77 D22 -0.11207 0.15576 0.000001000.00000 78 D23 -0.01576 0.00438 0.000001000.00000 79 D24 -0.01091 0.01535 0.000001000.00000 80 D25 -0.12204 0.13861 0.000001000.00000 81 D26 -0.02573 -0.01276 0.000001000.00000 82 D27 -0.02088 -0.00180 0.000001000.00000 83 D28 -0.01484 -0.06186 0.000001000.00000 84 D29 -0.02103 -0.07178 0.000001000.00000 85 D30 -0.09682 0.07849 0.000001000.00000 86 D31 -0.10301 0.06857 0.000001000.00000 87 D32 -0.04240 0.02277 0.000001000.00000 88 D33 -0.05607 0.02373 0.000001000.00000 89 D34 0.03473 0.01756 0.000001000.00000 90 D35 -0.01000 0.01507 0.000001000.00000 91 D36 -0.02366 0.01602 0.000001000.00000 92 D37 0.06713 0.00986 0.000001000.00000 93 D38 -0.02558 0.01254 0.000001000.00000 94 D39 -0.03925 0.01349 0.000001000.00000 95 D40 0.05155 0.00733 0.000001000.00000 96 D41 -0.09043 -0.01582 0.000001000.00000 97 D42 -0.03613 0.02627 0.000001000.00000 98 D43 -0.03160 0.01530 0.000001000.00000 99 D44 0.08917 -0.00309 0.000001000.00000 100 D45 0.11344 0.00302 0.000001000.00000 101 D46 0.10951 -0.10844 0.000001000.00000 102 D47 0.04134 -0.04853 0.000001000.00000 103 D48 0.05157 -0.06991 0.000001000.00000 104 D49 0.06560 -0.04242 0.000001000.00000 105 D50 0.06167 -0.15389 0.000001000.00000 106 D51 0.03286 0.09975 0.000001000.00000 107 D52 0.04309 0.07836 0.000001000.00000 108 D53 0.05712 0.10586 0.000001000.00000 109 D54 0.05319 -0.00561 0.000001000.00000 110 D55 -0.01893 0.02049 0.000001000.00000 111 D56 0.05746 -0.13376 0.000001000.00000 RFO step: Lambda0=3.234212894D-06 Lambda=-1.16785804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01670519 RMS(Int)= 0.00023531 Iteration 2 RMS(Cart)= 0.00021401 RMS(Int)= 0.00011748 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 -0.00022 0.00000 0.00022 0.00026 2.58926 R2 2.02269 0.00036 0.00000 0.00217 0.00247 2.02516 R3 2.03029 -0.00015 0.00000 -0.00050 -0.00050 2.02979 R4 4.17522 0.00006 0.00000 -0.00062 -0.00065 4.17456 R5 2.63902 -0.00149 0.00000 -0.00955 -0.00953 2.62949 R6 2.03002 0.00012 0.00000 0.00070 0.00070 2.03071 R7 2.58846 -0.00012 0.00000 0.00008 0.00005 2.58851 R8 2.03020 0.00011 0.00000 0.00072 0.00072 2.03091 R9 2.02350 0.00007 0.00000 0.00002 0.00000 2.02350 R10 2.03039 -0.00015 0.00000 -0.00058 -0.00058 2.02981 R11 4.18410 0.00018 0.00000 -0.01598 -0.01595 4.16815 R12 5.75068 -0.00003 0.00000 -0.02629 -0.02652 5.72416 R13 4.51609 -0.00002 0.00000 -0.01085 -0.01086 4.50523 R14 4.45033 -0.00008 0.00000 -0.02397 -0.02393 4.42640 R15 2.60205 -0.00141 0.00000 -0.00477 -0.00479 2.59727 R16 2.02353 0.00001 0.00000 -0.00023 0.00005 2.02359 R17 2.02905 -0.00005 0.00000 -0.00028 -0.00028 2.02877 R18 2.02314 0.00008 0.00000 0.00046 0.00046 2.02359 R19 2.02898 0.00003 0.00000 0.00014 0.00015 2.02913 A1 2.10415 0.00011 0.00000 0.00931 0.00942 2.11357 A2 2.09689 -0.00012 0.00000 -0.00799 -0.00796 2.08894 A3 1.76797 0.00018 0.00000 0.00984 0.00965 1.77762 A4 2.00239 0.00002 0.00000 -0.00128 -0.00144 2.00094 A5 1.50396 -0.00018 0.00000 -0.00527 -0.00510 1.49886 A6 1.80595 -0.00003 0.00000 -0.00386 -0.00382 1.80214 A7 2.11803 0.00005 0.00000 0.00444 0.00443 2.12247 A8 2.07633 0.00013 0.00000 -0.00087 -0.00085 2.07549 A9 2.06594 -0.00017 0.00000 -0.00388 -0.00391 2.06203 A10 2.12065 -0.00018 0.00000 -0.00100 -0.00108 2.11957 A11 2.06443 -0.00003 0.00000 -0.00015 -0.00012 2.06430 A12 2.07517 0.00022 0.00000 0.00021 0.00023 2.07540 A13 2.10735 0.00008 0.00000 0.00381 0.00379 2.11114 A14 2.09554 -0.00015 0.00000 -0.00671 -0.00668 2.08886 A15 1.77241 0.00015 0.00000 0.00394 0.00388 1.77629 A16 2.00023 0.00007 0.00000 0.00161 0.00160 2.00183 A17 1.49951 -0.00011 0.00000 0.00184 0.00182 1.50132 A18 1.80652 -0.00004 0.00000 -0.00167 -0.00163 1.80488 A19 0.86714 0.00011 0.00000 0.00548 0.00592 0.87306 A20 1.17876 0.00009 0.00000 -0.00311 -0.00309 1.17567 A21 1.46769 0.00010 0.00000 -0.00594 -0.00596 1.46172 A22 1.90448 -0.00014 0.00000 -0.00057 -0.00082 1.90366 A23 1.60529 0.00000 0.00000 -0.00814 -0.00787 1.59742 A24 1.58852 -0.00001 0.00000 -0.00046 -0.00049 1.58803 A25 2.08764 0.00013 0.00000 0.01367 0.01376 2.10140 A26 2.09276 0.00001 0.00000 -0.00811 -0.00809 2.08467 A27 2.01252 -0.00008 0.00000 -0.00178 -0.00193 2.01059 A28 1.90400 -0.00002 0.00000 0.00325 0.00307 1.90707 A29 1.59310 0.00002 0.00000 0.01040 0.01045 1.60355 A30 1.59570 -0.00002 0.00000 -0.01031 -0.01032 1.58538 A31 1.72658 -0.00002 0.00000 -0.00519 -0.00534 1.72124 A32 2.04274 0.00003 0.00000 0.01249 0.01252 2.05526 A33 2.09290 0.00001 0.00000 0.00505 0.00501 2.09791 A34 2.09137 0.00000 0.00000 -0.00580 -0.00578 2.08560 A35 2.01087 0.00000 0.00000 -0.00082 -0.00080 2.01008 A36 0.76622 -0.00006 0.00000 0.00858 0.00895 0.77517 D1 0.57733 -0.00011 0.00000 0.01245 0.01268 0.59001 D2 -2.79622 -0.00013 0.00000 0.01040 0.01055 -2.78567 D3 -3.00460 -0.00006 0.00000 0.01219 0.01234 -2.99226 D4 -0.09495 -0.00009 0.00000 0.01014 0.01021 -0.08475 D5 -1.03235 -0.00003 0.00000 0.01072 0.01075 -1.02160 D6 1.87730 -0.00006 0.00000 0.00866 0.00862 1.88591 D7 -1.84760 -0.00019 0.00000 -0.03459 -0.03443 -1.88203 D8 1.71186 -0.00020 0.00000 -0.03255 -0.03237 1.67950 D9 0.90575 0.00000 0.00000 -0.03672 -0.03663 0.86912 D10 -1.22986 -0.00010 0.00000 -0.04794 -0.04802 -1.27788 D11 3.03977 -0.00002 0.00000 -0.04584 -0.04580 2.99397 D12 -1.19589 -0.00008 0.00000 -0.04559 -0.04564 -1.24153 D13 2.95168 -0.00019 0.00000 -0.05682 -0.05702 2.89466 D14 0.93813 -0.00011 0.00000 -0.05472 -0.05481 0.88332 D15 3.08847 -0.00007 0.00000 -0.04290 -0.04286 3.04560 D16 0.95286 -0.00017 0.00000 -0.05413 -0.05425 0.89861 D17 -1.06069 -0.00009 0.00000 -0.05203 -0.05204 -1.11273 D18 -0.00323 -0.00003 0.00000 0.00589 0.00595 0.00272 D19 2.90730 0.00000 0.00000 0.00121 0.00119 2.90849 D20 -2.91421 -0.00004 0.00000 0.00755 0.00768 -2.90653 D21 -0.00368 -0.00001 0.00000 0.00288 0.00292 -0.00076 D22 -0.58052 0.00002 0.00000 -0.01066 -0.01071 -0.59123 D23 3.00277 -0.00001 0.00000 -0.00766 -0.00774 2.99503 D24 1.02726 0.00000 0.00000 -0.00525 -0.00533 1.02193 D25 2.79352 0.00002 0.00000 -0.00591 -0.00588 2.78764 D26 0.09362 -0.00001 0.00000 -0.00291 -0.00291 0.09071 D27 -1.88188 0.00000 0.00000 -0.00050 -0.00050 -1.88238 D28 1.76310 0.00011 0.00000 0.00584 0.00578 1.76888 D29 2.12902 0.00011 0.00000 0.01098 0.01093 2.13995 D30 -1.79755 0.00009 0.00000 0.00095 0.00092 -1.79663 D31 -1.43163 0.00008 0.00000 0.00609 0.00607 -1.42556 D32 -0.86486 -0.00005 0.00000 -0.02315 -0.02316 -0.88802 D33 1.27113 -0.00003 0.00000 -0.01246 -0.01241 1.25872 D34 -3.00030 -0.00003 0.00000 -0.01326 -0.01326 -3.01356 D35 1.23935 0.00002 0.00000 -0.01875 -0.01877 1.22058 D36 -2.90784 0.00004 0.00000 -0.00806 -0.00803 -2.91587 D37 -0.89609 0.00003 0.00000 -0.00886 -0.00887 -0.90496 D38 -3.04825 0.00007 0.00000 -0.01673 -0.01675 -3.06499 D39 -0.91225 0.00009 0.00000 -0.00603 -0.00601 -0.91826 D40 1.09950 0.00008 0.00000 -0.00684 -0.00685 1.09265 D41 2.88014 -0.00026 0.00000 -0.07663 -0.07636 2.80378 D42 -2.01134 0.00002 0.00000 -0.01780 -0.01772 -2.02906 D43 0.26301 0.00004 0.00000 -0.00746 -0.00746 0.25555 D44 -0.02251 0.00000 0.00000 0.03263 0.03257 0.01006 D45 -1.82165 -0.00002 0.00000 0.01495 0.01486 -1.80680 D46 1.77914 -0.00004 0.00000 0.01904 0.01890 1.79804 D47 1.78963 -0.00004 0.00000 0.02883 0.02896 1.81859 D48 2.23166 -0.00002 0.00000 0.02659 0.02663 2.25829 D49 -0.00951 -0.00005 0.00000 0.01115 0.01125 0.00174 D50 -2.69191 -0.00007 0.00000 0.01524 0.01529 -2.67661 D51 -1.81617 0.00010 0.00000 0.03752 0.03763 -1.77854 D52 -1.37413 0.00012 0.00000 0.03528 0.03530 -1.33883 D53 2.66788 0.00009 0.00000 0.01984 0.01991 2.68779 D54 -0.01451 0.00007 0.00000 0.02393 0.02396 0.00944 D55 -2.07426 0.00001 0.00000 -0.02605 -0.02573 -2.09999 D56 1.51105 -0.00014 0.00000 -0.03248 -0.03224 1.47882 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.066830 0.001800 NO RMS Displacement 0.016684 0.001200 NO Predicted change in Energy=-5.841191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427345 1.412797 0.489774 2 6 0 1.295334 0.693824 -0.289367 3 6 0 1.295818 -0.697641 -0.287316 4 6 0 0.424912 -1.411323 0.492734 5 1 0 0.121091 1.054836 1.452345 6 1 0 0.356880 2.477261 0.364528 7 1 0 1.834957 1.199769 -1.068858 8 1 0 1.834598 -1.207712 -1.064846 9 1 0 0.119178 -1.046927 1.452071 10 1 0 0.355127 -2.476607 0.374212 11 6 0 -1.532492 0.687668 -0.226659 12 6 0 -1.527552 -0.686718 -0.233840 13 1 0 -1.432504 1.234722 -1.141766 14 1 0 -2.035847 1.209458 0.565137 15 1 0 -1.421877 -1.220205 -1.156295 16 1 0 -2.034365 -1.221314 0.547393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370179 0.000000 3 C 2.410822 1.391467 0.000000 4 C 2.824122 2.408518 1.369779 0.000000 5 H 1.071667 2.131370 2.734516 2.663663 0.000000 6 H 1.074121 2.118708 3.374390 3.891292 1.806166 7 H 2.110945 1.074607 2.121708 3.353296 3.052017 8 H 3.356229 2.123207 1.074713 2.110622 3.793610 9 H 2.659177 2.728765 2.128837 1.070788 2.101763 10 H 3.891791 3.372826 2.118310 1.074127 3.699761 11 C 2.209083 2.828528 3.149936 2.958837 2.384995 12 C 2.958581 3.142876 2.823898 2.205692 2.931596 13 H 2.480458 2.908653 3.450776 3.622587 3.029098 14 H 2.472719 3.477474 3.932390 3.595702 2.337398 15 H 3.614120 3.434866 2.900701 2.483234 3.789665 16 H 3.605811 3.931261 3.472908 2.467212 3.262788 6 7 8 9 10 6 H 0.000000 7 H 2.423075 0.000000 8 H 4.219690 2.407484 0.000000 9 H 3.695829 3.787694 3.050145 0.000000 10 H 4.953878 4.217593 2.422770 1.805945 0.000000 11 C 2.668684 3.508740 3.953772 2.924887 3.733201 12 C 3.730938 3.944941 3.502293 2.384065 2.667942 13 H 2.648532 3.268461 4.079872 3.787035 4.389508 14 H 2.715274 4.201566 4.845606 3.243772 4.397759 15 H 4.375858 4.058434 3.257782 3.034543 2.660591 16 H 4.408055 4.842062 4.191464 2.342349 2.704704 11 12 13 14 15 11 C 0.000000 12 C 1.374413 0.000000 13 H 1.070835 2.127274 0.000000 14 H 1.073579 2.119484 1.810574 0.000000 15 H 2.125191 1.070840 2.454993 3.040320 0.000000 16 H 2.120199 1.073767 3.040988 2.430837 1.810441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420151 1.415146 0.489675 2 6 0 1.292113 0.700229 -0.288764 3 6 0 1.299460 -0.691216 -0.286291 4 6 0 0.431648 -1.408951 0.493488 5 1 0 0.115129 1.055967 1.452183 6 1 0 0.344507 2.479212 0.364067 7 1 0 1.829670 1.208597 -1.068107 8 1 0 1.841184 -1.198855 -1.063366 9 1 0 0.123583 -1.045780 1.452544 10 1 0 0.367186 -2.474602 0.375250 11 6 0 -1.535683 0.680142 -0.227633 12 6 0 -1.523960 -0.694205 -0.234396 13 1 0 -1.437883 1.227409 -1.142850 14 1 0 -2.042049 1.199680 0.563723 15 1 0 -1.415138 -1.227440 -1.156630 16 1 0 -2.028566 -1.231060 0.546716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4547430 3.6240702 2.3542424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.6364122164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000399 0.000764 -0.002991 Ang= 0.36 deg. 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 canonical form, NReq=4724156. 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) = -231.603170501 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568673 0.000451814 0.000260396 2 6 0.000509571 0.001699326 -0.000244341 3 6 0.000036028 -0.001268121 -0.000378560 4 6 -0.000384644 -0.000961180 0.000154693 5 1 0.000423940 -0.000168111 -0.000703135 6 1 -0.000012448 0.000271390 0.000431663 7 1 -0.000228815 0.000264911 0.000062543 8 1 -0.000136019 0.000011693 0.000133504 9 1 0.000066594 0.000190893 -0.000059327 10 1 -0.000228103 -0.000267207 0.000393815 11 6 0.000982805 0.001898771 0.000586147 12 6 0.000214190 -0.002007671 0.000068139 13 1 -0.000164720 -0.000493127 -0.000179989 14 1 -0.000303300 0.000454147 -0.000219222 15 1 -0.000103449 0.000209990 -0.000103064 16 1 -0.000102958 -0.000287519 -0.000203262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007671 RMS 0.000611424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236444 RMS 0.000343096 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05018 0.00281 0.01322 0.02309 0.02498 Eigenvalues --- 0.02556 0.03031 0.03055 0.03714 0.03754 Eigenvalues --- 0.04210 0.04538 0.04855 0.05278 0.05415 Eigenvalues --- 0.06641 0.06751 0.07041 0.07829 0.08367 Eigenvalues --- 0.08588 0.09176 0.10150 0.13330 0.13775 Eigenvalues --- 0.15668 0.15962 0.18376 0.29257 0.33107 Eigenvalues --- 0.34630 0.36671 0.36688 0.36692 0.36700 Eigenvalues --- 0.36770 0.37106 0.37135 0.40654 0.46025 Eigenvalues --- 0.48034 0.495791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D1 A19 1 0.54776 0.46984 0.18834 -0.17670 0.16689 D22 D2 D50 A20 D25 1 0.16492 -0.16336 -0.15737 0.14935 0.14793 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01071 -0.10429 -0.00039 -0.05018 2 R2 -0.01933 -0.00841 0.00024 0.00281 3 R3 -0.00352 -0.00205 -0.00053 0.01322 4 R4 -0.34778 0.54776 0.00004 0.02309 5 R5 -0.05281 0.10269 0.00007 0.02498 6 R6 -0.00446 0.00091 -0.00013 0.02556 7 R7 0.00932 -0.09587 -0.00015 0.03031 8 R8 -0.00447 -0.00141 -0.00009 0.03055 9 R9 -0.03570 -0.00021 -0.00004 0.03714 10 R10 -0.00352 -0.00284 0.00016 0.03754 11 R11 -0.37197 0.46984 0.00020 0.04210 12 R12 -0.11145 0.11204 0.00003 0.04538 13 R13 -0.12099 0.18834 -0.00025 0.04855 14 R14 -0.12911 0.01782 -0.00003 0.05278 15 R15 0.06816 -0.12749 0.00006 0.05415 16 R16 -0.00820 -0.00139 -0.00006 0.06641 17 R17 -0.00013 0.00009 -0.00011 0.06751 18 R18 -0.00003 0.00427 -0.00010 0.07041 19 R19 -0.00158 -0.00102 0.00011 0.07829 20 A1 0.00800 0.03376 0.00008 0.08367 21 A2 -0.05899 0.01856 -0.00008 0.08588 22 A3 -0.02716 -0.02264 0.00006 0.09176 23 A4 0.01260 0.01756 -0.00042 0.10150 24 A5 0.11838 -0.13890 -0.00001 0.13330 25 A6 0.01476 -0.00691 -0.00059 0.13775 26 A7 0.04401 0.02379 0.00024 0.15668 27 A8 -0.02625 -0.00845 -0.00048 0.15962 28 A9 -0.01445 -0.01230 -0.00057 0.18376 29 A10 0.04230 0.02237 -0.00042 0.29257 30 A11 -0.01842 -0.01791 -0.00013 0.33107 31 A12 -0.02125 -0.00047 0.00005 0.34630 32 A13 0.01016 0.01318 -0.00007 0.36671 33 A14 -0.00052 0.01980 0.00006 0.36688 34 A15 -0.07441 0.00053 0.00000 0.36692 35 A16 -0.04271 0.02559 0.00027 0.36700 36 A17 0.12063 -0.12402 0.00015 0.36770 37 A18 0.03909 -0.01888 -0.00038 0.37106 38 A19 -0.12770 0.16689 0.00013 0.37135 39 A20 -0.12946 0.14935 0.00060 0.40654 40 A21 -0.08909 0.12110 0.00041 0.46025 41 A22 0.02034 -0.01044 0.00008 0.48034 42 A23 -0.01271 -0.03804 0.00319 0.49579 43 A24 0.07609 -0.10331 0.000001000.00000 44 A25 -0.09274 0.02924 0.000001000.00000 45 A26 -0.10359 0.05021 0.000001000.00000 46 A27 0.17435 -0.01658 0.000001000.00000 47 A28 0.05927 -0.01661 0.000001000.00000 48 A29 -0.04711 0.01226 0.000001000.00000 49 A30 0.02051 -0.09664 0.000001000.00000 50 A31 0.04559 -0.00114 0.000001000.00000 51 A32 -0.03556 -0.01359 0.000001000.00000 52 A33 -0.00800 0.00321 0.000001000.00000 53 A34 -0.09121 0.04601 0.000001000.00000 54 A35 0.09059 -0.00608 0.000001000.00000 55 A36 0.00291 0.06648 0.000001000.00000 56 D1 0.18871 -0.17670 0.000001000.00000 57 D2 0.20297 -0.16336 0.000001000.00000 58 D3 0.09098 0.01061 0.000001000.00000 59 D4 0.10523 0.02395 0.000001000.00000 60 D5 0.06245 -0.00531 0.000001000.00000 61 D6 0.07671 0.00804 0.000001000.00000 62 D7 -0.07895 0.11442 0.000001000.00000 63 D8 0.03118 -0.06404 0.000001000.00000 64 D9 -0.12644 -0.00812 0.000001000.00000 65 D10 -0.02523 -0.02093 0.000001000.00000 66 D11 -0.20219 0.00075 0.000001000.00000 67 D12 -0.15733 -0.01372 0.000001000.00000 68 D13 -0.05612 -0.02653 0.000001000.00000 69 D14 -0.23308 -0.00485 0.000001000.00000 70 D15 -0.19743 -0.00020 0.000001000.00000 71 D16 -0.09623 -0.01301 0.000001000.00000 72 D17 -0.27319 0.00867 0.000001000.00000 73 D18 -0.02393 0.00464 0.000001000.00000 74 D19 -0.01433 0.02378 0.000001000.00000 75 D20 -0.03647 -0.00905 0.000001000.00000 76 D21 -0.02687 0.01008 0.000001000.00000 77 D22 -0.11271 0.16492 0.000001000.00000 78 D23 -0.01653 0.00701 0.000001000.00000 79 D24 -0.01218 0.02082 0.000001000.00000 80 D25 -0.12282 0.14793 0.000001000.00000 81 D26 -0.02664 -0.00998 0.000001000.00000 82 D27 -0.02229 0.00383 0.000001000.00000 83 D28 -0.01422 -0.07288 0.000001000.00000 84 D29 -0.01972 -0.07965 0.000001000.00000 85 D30 -0.09657 0.07645 0.000001000.00000 86 D31 -0.10207 0.06969 0.000001000.00000 87 D32 -0.04174 0.01815 0.000001000.00000 88 D33 -0.05535 0.02260 0.000001000.00000 89 D34 0.03473 0.01273 0.000001000.00000 90 D35 -0.01030 0.00669 0.000001000.00000 91 D36 -0.02391 0.01114 0.000001000.00000 92 D37 0.06617 0.00128 0.000001000.00000 93 D38 -0.02520 0.00385 0.000001000.00000 94 D39 -0.03881 0.00830 0.000001000.00000 95 D40 0.05127 -0.00156 0.000001000.00000 96 D41 -0.09547 -0.00004 0.000001000.00000 97 D42 -0.03562 0.01638 0.000001000.00000 98 D43 -0.03169 0.01070 0.000001000.00000 99 D44 0.09262 -0.00763 0.000001000.00000 100 D45 0.11540 -0.01331 0.000001000.00000 101 D46 0.11305 -0.11676 0.000001000.00000 102 D47 0.04439 -0.04825 0.000001000.00000 103 D48 0.05416 -0.07095 0.000001000.00000 104 D49 0.06718 -0.05393 0.000001000.00000 105 D50 0.06483 -0.15737 0.000001000.00000 106 D51 0.03425 0.10370 0.000001000.00000 107 D52 0.04402 0.08099 0.000001000.00000 108 D53 0.05704 0.09802 0.000001000.00000 109 D54 0.05469 -0.00543 0.000001000.00000 110 D55 -0.01953 0.02851 0.000001000.00000 111 D56 0.05582 -0.13334 0.000001000.00000 RFO step: Lambda0=3.099464852D-06 Lambda=-7.70720952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722022 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00004269 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58926 0.00019 0.00000 -0.00024 -0.00024 2.58902 R2 2.02516 -0.00060 0.00000 -0.00172 -0.00166 2.02350 R3 2.02979 0.00022 0.00000 0.00036 0.00036 2.03015 R4 4.17456 -0.00002 0.00000 0.00037 0.00036 4.17493 R5 2.62949 0.00224 0.00000 0.00580 0.00580 2.63529 R6 2.03071 -0.00004 0.00000 -0.00024 -0.00024 2.03047 R7 2.58851 0.00082 0.00000 0.00068 0.00067 2.58918 R8 2.03091 -0.00017 0.00000 -0.00045 -0.00045 2.03046 R9 2.02350 -0.00010 0.00000 -0.00011 -0.00011 2.02338 R10 2.02981 0.00024 0.00000 0.00042 0.00042 2.03022 R11 4.16815 -0.00023 0.00000 0.00697 0.00698 4.17513 R12 5.72416 -0.00014 0.00000 0.00980 0.00976 5.73392 R13 4.50523 -0.00001 0.00000 0.00299 0.00299 4.50822 R14 4.42640 0.00000 0.00000 0.01088 0.01088 4.43728 R15 2.59727 0.00214 0.00000 0.00283 0.00283 2.60009 R16 2.02359 0.00003 0.00000 -0.00014 -0.00009 2.02350 R17 2.02877 0.00020 0.00000 0.00040 0.00040 2.02917 R18 2.02359 -0.00003 0.00000 -0.00012 -0.00012 2.02348 R19 2.02913 0.00010 0.00000 0.00007 0.00008 2.02920 A1 2.11357 -0.00008 0.00000 -0.00446 -0.00444 2.10913 A2 2.08894 0.00015 0.00000 0.00462 0.00463 2.09357 A3 1.77762 -0.00022 0.00000 -0.00458 -0.00462 1.77300 A4 2.00094 -0.00009 0.00000 0.00006 0.00003 2.00098 A5 1.49886 0.00012 0.00000 0.00107 0.00110 1.49996 A6 1.80214 0.00013 0.00000 0.00242 0.00243 1.80457 A7 2.12247 -0.00003 0.00000 -0.00225 -0.00225 2.12022 A8 2.07549 -0.00032 0.00000 -0.00028 -0.00028 2.07520 A9 2.06203 0.00032 0.00000 0.00237 0.00237 2.06440 A10 2.11957 0.00028 0.00000 0.00077 0.00075 2.12032 A11 2.06430 -0.00005 0.00000 0.00002 0.00002 2.06432 A12 2.07540 -0.00024 0.00000 -0.00020 -0.00019 2.07521 A13 2.11114 -0.00016 0.00000 -0.00221 -0.00222 2.10891 A14 2.08886 0.00033 0.00000 0.00462 0.00463 2.09349 A15 1.77629 -0.00030 0.00000 -0.00272 -0.00273 1.77356 A16 2.00183 -0.00012 0.00000 -0.00095 -0.00095 2.00088 A17 1.50132 0.00012 0.00000 -0.00171 -0.00172 1.49961 A18 1.80488 0.00002 0.00000 0.00034 0.00035 1.80523 A19 0.87306 -0.00003 0.00000 -0.00185 -0.00177 0.87130 A20 1.17567 -0.00011 0.00000 0.00213 0.00214 1.17781 A21 1.46172 -0.00014 0.00000 0.00212 0.00212 1.46384 A22 1.90366 0.00030 0.00000 0.00119 0.00115 1.90481 A23 1.59742 0.00002 0.00000 0.00337 0.00342 1.60084 A24 1.58803 -0.00008 0.00000 0.00017 0.00015 1.58818 A25 2.10140 -0.00019 0.00000 -0.00647 -0.00646 2.09495 A26 2.08467 0.00013 0.00000 0.00517 0.00517 2.08984 A27 2.01059 -0.00005 0.00000 -0.00077 -0.00080 2.00980 A28 1.90707 0.00002 0.00000 -0.00172 -0.00175 1.90532 A29 1.60355 0.00013 0.00000 -0.00398 -0.00398 1.59956 A30 1.58538 -0.00008 0.00000 0.00414 0.00414 1.58952 A31 1.72124 0.00003 0.00000 0.00092 0.00089 1.72213 A32 2.05526 0.00012 0.00000 -0.00438 -0.00438 2.05088 A33 2.09791 -0.00013 0.00000 -0.00307 -0.00308 2.09483 A34 2.08560 0.00016 0.00000 0.00404 0.00405 2.08965 A35 2.01008 -0.00007 0.00000 -0.00022 -0.00022 2.00986 A36 0.77517 0.00007 0.00000 -0.00428 -0.00421 0.77096 D1 0.59001 0.00012 0.00000 -0.00710 -0.00705 0.58296 D2 -2.78567 0.00004 0.00000 -0.00756 -0.00753 -2.79320 D3 -2.99226 0.00005 0.00000 -0.00646 -0.00643 -2.99868 D4 -0.08475 -0.00002 0.00000 -0.00692 -0.00691 -0.09165 D5 -1.02160 0.00012 0.00000 -0.00452 -0.00452 -1.02612 D6 1.88591 0.00005 0.00000 -0.00499 -0.00500 1.88091 D7 -1.88203 0.00027 0.00000 0.01618 0.01621 -1.86582 D8 1.67950 0.00027 0.00000 0.01441 0.01445 1.69394 D9 0.86912 -0.00001 0.00000 0.01511 0.01513 0.88425 D10 -1.27788 0.00012 0.00000 0.02040 0.02039 -1.25748 D11 2.99397 0.00017 0.00000 0.02106 0.02107 3.01504 D12 -1.24153 0.00005 0.00000 0.01965 0.01964 -1.22189 D13 2.89466 0.00018 0.00000 0.02494 0.02490 2.91956 D14 0.88332 0.00023 0.00000 0.02560 0.02558 0.90890 D15 3.04560 0.00011 0.00000 0.01927 0.01928 3.06488 D16 0.89861 0.00024 0.00000 0.02457 0.02454 0.92315 D17 -1.11273 0.00029 0.00000 0.02522 0.02522 -1.08751 D18 0.00272 0.00001 0.00000 -0.00299 -0.00297 -0.00025 D19 2.90849 -0.00004 0.00000 -0.00016 -0.00017 2.90832 D20 -2.90653 0.00017 0.00000 -0.00218 -0.00216 -2.90869 D21 -0.00076 0.00011 0.00000 0.00064 0.00065 -0.00011 D22 -0.59123 0.00006 0.00000 0.00770 0.00769 -0.58354 D23 2.99503 -0.00005 0.00000 0.00415 0.00413 2.99916 D24 1.02193 -0.00001 0.00000 0.00349 0.00348 1.02541 D25 2.78764 0.00009 0.00000 0.00483 0.00484 2.79248 D26 0.09071 -0.00002 0.00000 0.00128 0.00128 0.09199 D27 -1.88238 0.00002 0.00000 0.00062 0.00063 -1.88176 D28 1.76888 -0.00029 0.00000 -0.00431 -0.00432 1.76456 D29 2.13995 -0.00022 0.00000 -0.00536 -0.00536 2.13459 D30 -1.79663 -0.00008 0.00000 0.00044 0.00043 -1.79620 D31 -1.42556 0.00000 0.00000 -0.00061 -0.00061 -1.42618 D32 -0.88802 0.00014 0.00000 0.00842 0.00842 -0.87960 D33 1.25872 0.00006 0.00000 0.00287 0.00287 1.26159 D34 -3.01356 -0.00001 0.00000 0.00270 0.00270 -3.01087 D35 1.22058 0.00000 0.00000 0.00570 0.00569 1.22627 D36 -2.91587 -0.00009 0.00000 0.00014 0.00015 -2.91572 D37 -0.90496 -0.00016 0.00000 -0.00003 -0.00003 -0.90499 D38 -3.06499 -0.00010 0.00000 0.00433 0.00433 -3.06066 D39 -0.91826 -0.00019 0.00000 -0.00122 -0.00122 -0.91948 D40 1.09265 -0.00025 0.00000 -0.00139 -0.00139 1.09126 D41 2.80378 0.00026 0.00000 0.03325 0.03329 2.83708 D42 -2.02906 -0.00001 0.00000 0.00572 0.00573 -2.02333 D43 0.25555 -0.00008 0.00000 -0.00041 -0.00040 0.25515 D44 0.01006 0.00009 0.00000 -0.01261 -0.01262 -0.00256 D45 -1.80680 -0.00002 0.00000 -0.00484 -0.00486 -1.81165 D46 1.79804 0.00008 0.00000 -0.00663 -0.00665 1.79139 D47 1.81859 0.00021 0.00000 -0.01076 -0.01074 1.80785 D48 2.25829 0.00020 0.00000 -0.01011 -0.01010 2.24820 D49 0.00174 0.00010 0.00000 -0.00299 -0.00297 -0.00124 D50 -2.67661 0.00021 0.00000 -0.00478 -0.00477 -2.68138 D51 -1.77854 -0.00007 0.00000 -0.01607 -0.01606 -1.79459 D52 -1.33883 -0.00009 0.00000 -0.01542 -0.01542 -1.35425 D53 2.68779 -0.00018 0.00000 -0.00830 -0.00829 2.67950 D54 0.00944 -0.00008 0.00000 -0.01009 -0.01008 -0.00064 D55 -2.09999 -0.00018 0.00000 0.01026 0.01032 -2.08967 D56 1.47882 0.00005 0.00000 0.01379 0.01383 1.49265 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.031899 0.001800 NO RMS Displacement 0.007230 0.001200 NO Predicted change in Energy=-3.733760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427759 1.412406 0.494714 2 6 0 1.293773 0.697542 -0.290163 3 6 0 1.293682 -0.696994 -0.291275 4 6 0 0.427776 -1.413158 0.492681 5 1 0 0.123341 1.043804 1.452862 6 1 0 0.356387 2.478339 0.381408 7 1 0 1.829437 1.207216 -1.069780 8 1 0 1.829212 -1.205424 -1.071789 9 1 0 0.124184 -1.046215 1.451663 10 1 0 0.356691 -2.478984 0.377859 11 6 0 -1.529359 0.688441 -0.230863 12 6 0 -1.530133 -0.687467 -0.229366 13 1 0 -1.421919 1.223283 -1.152268 14 1 0 -2.037429 1.222236 0.550135 15 1 0 -1.424430 -1.224323 -1.149790 16 1 0 -2.038367 -1.218811 0.553217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370052 0.000000 3 C 2.411881 1.394536 0.000000 4 C 2.825565 2.412022 1.370135 0.000000 5 H 1.070788 2.127897 2.728019 2.655426 0.000000 6 H 1.074311 2.121542 3.378427 3.893742 1.805606 7 H 2.110555 1.074479 2.125822 3.357424 3.049785 8 H 3.357236 2.125774 1.074475 2.110626 3.787200 9 H 2.655697 2.728110 2.127795 1.070729 2.090019 10 H 3.893793 3.378564 2.121599 1.074348 3.690544 11 C 2.209276 2.823770 3.145257 2.961522 2.385923 12 C 2.960930 3.145853 2.824510 2.209386 2.925947 13 H 2.483874 2.897346 3.435588 3.616359 3.034261 14 H 2.473134 3.475387 3.935444 3.609132 2.348548 15 H 3.617643 3.438190 2.898838 2.482748 3.783357 16 H 3.606731 3.935334 3.476781 2.474529 3.256035 6 7 8 9 10 6 H 0.000000 7 H 2.427257 0.000000 8 H 4.225057 2.412641 0.000000 9 H 3.690778 3.787283 3.049636 0.000000 10 H 4.957324 4.225247 2.427293 1.805530 0.000000 11 C 2.671076 3.500632 3.946376 2.928161 3.736350 12 C 3.735550 3.947510 3.501879 2.385649 2.671771 13 H 2.662649 3.252442 4.058935 3.784377 4.383096 14 H 2.708619 4.192494 4.845109 3.260551 4.411408 15 H 4.384698 4.062811 3.254632 3.032735 2.660879 16 H 4.408320 4.845579 4.195115 2.348109 2.712026 11 12 13 14 15 11 C 0.000000 12 C 1.375910 0.000000 13 H 1.070788 2.124718 0.000000 14 H 1.073792 2.124132 1.810257 0.000000 15 H 2.124642 1.070779 2.447609 3.041572 0.000000 16 H 2.124025 1.073808 3.041794 2.441049 1.810298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427269 1.412562 0.494417 2 6 0 1.293694 0.697690 -0.289999 3 6 0 1.293999 -0.696846 -0.290660 4 6 0 0.428087 -1.413002 0.493297 5 1 0 0.122700 1.044183 1.452603 6 1 0 0.355624 2.478438 0.380748 7 1 0 1.829421 1.207264 -1.069638 8 1 0 1.829880 -1.205376 -1.070868 9 1 0 0.124136 -1.045836 1.452079 10 1 0 0.357334 -2.478885 0.378801 11 6 0 -1.529451 0.687808 -0.231445 12 6 0 -1.529836 -0.688100 -0.229504 13 1 0 -1.421918 1.222383 -1.152995 14 1 0 -2.037880 1.221711 0.549245 15 1 0 -1.423736 -1.225223 -1.149726 16 1 0 -2.038127 -1.219335 0.553115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446488 3.6245782 2.3542661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5478306459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000181 -0.000356 0.002251 Ang= -0.26 deg. 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 canonical form, NReq=4724156. 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) = -231.603207893 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042082 0.000010043 -0.000011435 2 6 0.000001946 -0.000117190 0.000022801 3 6 -0.000023262 0.000053786 0.000049756 4 6 0.000074240 0.000027168 -0.000018606 5 1 -0.000006051 -0.000044696 -0.000011257 6 1 0.000037532 -0.000002831 0.000028638 7 1 -0.000008554 -0.000034252 -0.000020054 8 1 -0.000008276 0.000027776 -0.000023038 9 1 -0.000033671 0.000065985 0.000032464 10 1 0.000003075 0.000034979 0.000005972 11 6 0.000088381 0.000059611 0.000100395 12 6 0.000045070 -0.000057410 -0.000010156 13 1 -0.000060074 -0.000091140 -0.000049131 14 1 -0.000013824 -0.000014250 -0.000020007 15 1 -0.000067423 0.000081303 -0.000052222 16 1 0.000012972 0.000001117 -0.000024120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117190 RMS 0.000045786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167604 RMS 0.000026962 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05073 0.00183 0.01040 0.02306 0.02491 Eigenvalues --- 0.02559 0.02993 0.03039 0.03690 0.03732 Eigenvalues --- 0.04221 0.04519 0.04830 0.05330 0.05370 Eigenvalues --- 0.06637 0.06761 0.07049 0.07805 0.08226 Eigenvalues --- 0.08589 0.09158 0.10144 0.13273 0.13809 Eigenvalues --- 0.15660 0.16017 0.18327 0.29266 0.33090 Eigenvalues --- 0.34626 0.36671 0.36689 0.36692 0.36702 Eigenvalues --- 0.36771 0.37125 0.37151 0.40631 0.46027 Eigenvalues --- 0.48049 0.497351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D1 A19 1 0.55059 0.47444 0.19768 -0.17330 0.16790 D22 D2 D50 A20 D25 1 0.16418 -0.16087 -0.15457 0.14739 0.14727 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01012 -0.10549 0.00000 -0.05073 2 R2 -0.01824 -0.00758 -0.00001 0.00183 3 R3 -0.00354 -0.00268 0.00007 0.01040 4 R4 -0.35009 0.55059 -0.00001 0.02306 5 R5 -0.05334 0.10114 -0.00002 0.02491 6 R6 -0.00448 0.00153 -0.00001 0.02559 7 R7 0.00928 -0.09734 -0.00001 0.02993 8 R8 -0.00448 -0.00079 0.00003 0.03039 9 R9 -0.03602 0.00281 -0.00001 0.03690 10 R10 -0.00354 -0.00381 -0.00001 0.03732 11 R11 -0.37309 0.47444 -0.00001 0.04221 12 R12 -0.11072 0.11430 -0.00004 0.04519 13 R13 -0.12134 0.19768 -0.00004 0.04830 14 R14 -0.13027 0.02788 0.00000 0.05330 15 R15 0.06828 -0.12715 -0.00001 0.05370 16 R16 -0.00785 -0.00142 0.00002 0.06637 17 R17 -0.00013 -0.00082 -0.00001 0.06761 18 R18 -0.00003 0.00416 0.00001 0.07049 19 R19 -0.00151 -0.00223 -0.00003 0.07805 20 A1 0.00896 0.03185 -0.00001 0.08226 21 A2 -0.05922 0.01771 0.00000 0.08589 22 A3 -0.02685 -0.02193 -0.00005 0.09158 23 A4 0.01214 0.01848 -0.00011 0.10144 24 A5 0.11862 -0.14040 -0.00005 0.13273 25 A6 0.01401 -0.00241 0.00004 0.13809 26 A7 0.04338 0.02390 -0.00001 0.15660 27 A8 -0.02606 -0.00502 0.00006 0.16017 28 A9 -0.01404 -0.01591 0.00000 0.18327 29 A10 0.04224 0.02535 -0.00001 0.29266 30 A11 -0.01844 -0.02289 0.00004 0.33090 31 A12 -0.02123 0.00160 -0.00001 0.34626 32 A13 0.01074 0.01378 0.00000 0.36671 33 A14 -0.00048 0.01789 -0.00002 0.36689 34 A15 -0.07464 0.00011 0.00001 0.36692 35 A16 -0.04299 0.02583 -0.00002 0.36702 36 A17 0.12095 -0.12179 -0.00001 0.36771 37 A18 0.03926 -0.01920 0.00000 0.37125 38 A19 -0.12897 0.16790 0.00000 0.37151 39 A20 -0.12983 0.14739 -0.00011 0.40631 40 A21 -0.08936 0.11843 -0.00005 0.46027 41 A22 0.02018 -0.00556 -0.00002 0.48049 42 A23 -0.01248 -0.03782 -0.00017 0.49735 43 A24 0.07578 -0.09970 0.000001000.00000 44 A25 -0.09290 0.02028 0.000001000.00000 45 A26 -0.10446 0.04940 0.000001000.00000 46 A27 0.17517 -0.00928 0.000001000.00000 47 A28 0.05982 -0.02112 0.000001000.00000 48 A29 -0.04789 0.01602 0.000001000.00000 49 A30 0.02026 -0.09620 0.000001000.00000 50 A31 0.04613 -0.00522 0.000001000.00000 51 A32 -0.03631 -0.00972 0.000001000.00000 52 A33 -0.00758 -0.00054 0.000001000.00000 53 A34 -0.09194 0.04784 0.000001000.00000 54 A35 0.09115 -0.00379 0.000001000.00000 55 A36 0.00178 0.06570 0.000001000.00000 56 D1 0.18746 -0.17330 0.000001000.00000 57 D2 0.20156 -0.16087 0.000001000.00000 58 D3 0.09028 0.00971 0.000001000.00000 59 D4 0.10438 0.02214 0.000001000.00000 60 D5 0.06088 -0.00065 0.000001000.00000 61 D6 0.07498 0.01178 0.000001000.00000 62 D7 -0.07739 0.11388 0.000001000.00000 63 D8 0.03197 -0.05961 0.000001000.00000 64 D9 -0.12545 -0.01401 0.000001000.00000 65 D10 -0.02405 -0.01834 0.000001000.00000 66 D11 -0.20212 -0.00366 0.000001000.00000 67 D12 -0.15684 -0.01814 0.000001000.00000 68 D13 -0.05544 -0.02247 0.000001000.00000 69 D14 -0.23351 -0.00779 0.000001000.00000 70 D15 -0.19694 -0.00489 0.000001000.00000 71 D16 -0.09554 -0.00921 0.000001000.00000 72 D17 -0.27361 0.00547 0.000001000.00000 73 D18 -0.02416 0.00296 0.000001000.00000 74 D19 -0.01463 0.02291 0.000001000.00000 75 D20 -0.03655 -0.01076 0.000001000.00000 76 D21 -0.02702 0.00918 0.000001000.00000 77 D22 -0.11240 0.16418 0.000001000.00000 78 D23 -0.01619 0.00740 0.000001000.00000 79 D24 -0.01157 0.02286 0.000001000.00000 80 D25 -0.12242 0.14727 0.000001000.00000 81 D26 -0.02621 -0.00951 0.000001000.00000 82 D27 -0.02160 0.00594 0.000001000.00000 83 D28 -0.01464 -0.07164 0.000001000.00000 84 D29 -0.02029 -0.07886 0.000001000.00000 85 D30 -0.09678 0.07564 0.000001000.00000 86 D31 -0.10243 0.06841 0.000001000.00000 87 D32 -0.04204 0.01654 0.000001000.00000 88 D33 -0.05558 0.01743 0.000001000.00000 89 D34 0.03485 0.01028 0.000001000.00000 90 D35 -0.01018 0.00666 0.000001000.00000 91 D36 -0.02372 0.00756 0.000001000.00000 92 D37 0.06670 0.00041 0.000001000.00000 93 D38 -0.02542 0.00466 0.000001000.00000 94 D39 -0.03896 0.00555 0.000001000.00000 95 D40 0.05146 -0.00159 0.000001000.00000 96 D41 -0.09319 0.00196 0.000001000.00000 97 D42 -0.03581 0.01838 0.000001000.00000 98 D43 -0.03150 0.00714 0.000001000.00000 99 D44 0.09121 -0.00229 0.000001000.00000 100 D45 0.11460 -0.00783 0.000001000.00000 101 D46 0.11160 -0.11332 0.000001000.00000 102 D47 0.04292 -0.04354 0.000001000.00000 103 D48 0.05287 -0.06689 0.000001000.00000 104 D49 0.06630 -0.04908 0.000001000.00000 105 D50 0.06330 -0.15457 0.000001000.00000 106 D51 0.03372 0.10204 0.000001000.00000 107 D52 0.04368 0.07869 0.000001000.00000 108 D53 0.05711 0.09650 0.000001000.00000 109 D54 0.05411 -0.00899 0.000001000.00000 110 D55 -0.01913 0.02538 0.000001000.00000 111 D56 0.05655 -0.12828 0.000001000.00000 RFO step: Lambda0=3.695814835D-11 Lambda=-9.56305860D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085132 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58902 -0.00001 0.00000 0.00003 0.00003 2.58905 R2 2.02350 0.00000 0.00000 -0.00002 -0.00002 2.02347 R3 2.03015 -0.00001 0.00000 -0.00003 -0.00003 2.03013 R4 4.17493 -0.00002 0.00000 0.00006 0.00006 4.17499 R5 2.63529 -0.00017 0.00000 -0.00025 -0.00025 2.63504 R6 2.03047 -0.00001 0.00000 -0.00003 -0.00003 2.03044 R7 2.58918 -0.00008 0.00000 -0.00020 -0.00020 2.58899 R8 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R9 2.02338 0.00004 0.00000 0.00006 0.00006 2.02345 R10 2.03022 -0.00004 0.00000 -0.00010 -0.00010 2.03012 R11 4.17513 0.00002 0.00000 0.00018 0.00018 4.17531 R12 5.73392 0.00001 0.00000 -0.00001 -0.00001 5.73392 R13 4.50822 0.00000 0.00000 0.00012 0.00012 4.50834 R14 4.43728 0.00000 0.00000 0.00120 0.00120 4.43848 R15 2.60009 -0.00007 0.00000 -0.00010 -0.00010 2.59999 R16 2.02350 -0.00002 0.00000 -0.00003 -0.00003 2.02346 R17 2.02917 -0.00002 0.00000 -0.00003 -0.00003 2.02914 R18 2.02348 0.00000 0.00000 0.00000 0.00000 2.02348 R19 2.02920 -0.00003 0.00000 -0.00007 -0.00007 2.02913 A1 2.10913 0.00000 0.00000 -0.00036 -0.00036 2.10877 A2 2.09357 0.00000 0.00000 0.00017 0.00017 2.09374 A3 1.77300 0.00001 0.00000 0.00010 0.00010 1.77310 A4 2.00098 0.00000 0.00000 0.00003 0.00003 2.00101 A5 1.49996 -0.00001 0.00000 -0.00022 -0.00022 1.49974 A6 1.80457 0.00001 0.00000 0.00043 0.00043 1.80500 A7 2.12022 0.00000 0.00000 -0.00010 -0.00010 2.12012 A8 2.07520 0.00003 0.00000 0.00024 0.00024 2.07545 A9 2.06440 -0.00003 0.00000 -0.00016 -0.00016 2.06424 A10 2.12032 0.00000 0.00000 -0.00029 -0.00029 2.12003 A11 2.06432 -0.00003 0.00000 -0.00001 -0.00001 2.06432 A12 2.07521 0.00003 0.00000 0.00026 0.00026 2.07546 A13 2.10891 0.00001 0.00000 -0.00016 -0.00016 2.10876 A14 2.09349 -0.00002 0.00000 0.00021 0.00021 2.09370 A15 1.77356 0.00002 0.00000 -0.00031 -0.00031 1.77325 A16 2.00088 0.00001 0.00000 0.00011 0.00011 2.00099 A17 1.49961 -0.00001 0.00000 -0.00004 -0.00004 1.49957 A18 1.80523 0.00000 0.00000 -0.00005 -0.00005 1.80518 A19 0.87130 0.00002 0.00000 0.00026 0.00026 0.87156 A20 1.17781 0.00001 0.00000 0.00003 0.00003 1.17785 A21 1.46384 0.00000 0.00000 -0.00082 -0.00082 1.46302 A22 1.90481 -0.00001 0.00000 -0.00001 -0.00001 1.90479 A23 1.60084 0.00004 0.00000 0.00025 0.00025 1.60110 A24 1.58818 0.00000 0.00000 0.00058 0.00058 1.58876 A25 2.09495 -0.00004 0.00000 -0.00079 -0.00079 2.09416 A26 2.08984 0.00001 0.00000 0.00026 0.00026 2.09010 A27 2.00980 0.00002 0.00000 0.00020 0.00020 2.01000 A28 1.90532 -0.00003 0.00000 -0.00028 -0.00028 1.90503 A29 1.59956 0.00006 0.00000 0.00094 0.00094 1.60050 A30 1.58952 0.00000 0.00000 -0.00033 -0.00033 1.58919 A31 1.72213 -0.00003 0.00000 -0.00114 -0.00114 1.72098 A32 2.05088 0.00007 0.00000 0.00123 0.00123 2.05210 A33 2.09483 -0.00003 0.00000 -0.00063 -0.00063 2.09420 A34 2.08965 0.00001 0.00000 0.00034 0.00034 2.08999 A35 2.00986 0.00001 0.00000 0.00017 0.00017 2.01003 A36 0.77096 -0.00004 0.00000 -0.00021 -0.00021 0.77075 D1 0.58296 -0.00002 0.00000 -0.00050 -0.00050 0.58246 D2 -2.79320 -0.00002 0.00000 -0.00057 -0.00057 -2.79377 D3 -2.99868 -0.00003 0.00000 -0.00091 -0.00091 -2.99959 D4 -0.09165 -0.00003 0.00000 -0.00098 -0.00098 -0.09263 D5 -1.02612 -0.00001 0.00000 -0.00022 -0.00022 -1.02634 D6 1.88091 -0.00001 0.00000 -0.00029 -0.00029 1.88062 D7 -1.86582 0.00000 0.00000 0.00001 0.00000 -1.86581 D8 1.69394 0.00002 0.00000 0.00035 0.00035 1.69429 D9 0.88425 -0.00002 0.00000 -0.00127 -0.00127 0.88299 D10 -1.25748 0.00001 0.00000 -0.00051 -0.00051 -1.25800 D11 3.01504 0.00000 0.00000 -0.00074 -0.00074 3.01430 D12 -1.22189 -0.00001 0.00000 -0.00086 -0.00086 -1.22275 D13 2.91956 0.00002 0.00000 -0.00011 -0.00011 2.91945 D14 0.90890 0.00000 0.00000 -0.00034 -0.00034 0.90856 D15 3.06488 -0.00001 0.00000 -0.00086 -0.00086 3.06403 D16 0.92315 0.00002 0.00000 -0.00010 -0.00010 0.92305 D17 -1.08751 0.00000 0.00000 -0.00033 -0.00033 -1.08784 D18 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00005 D19 2.90832 0.00000 0.00000 0.00003 0.00003 2.90835 D20 -2.90869 -0.00001 0.00000 0.00022 0.00022 -2.90846 D21 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D22 -0.58354 0.00001 0.00000 0.00086 0.00086 -0.58268 D23 2.99916 0.00001 0.00000 0.00041 0.00041 2.99957 D24 1.02541 0.00001 0.00000 0.00059 0.00059 1.02600 D25 2.79248 0.00002 0.00000 0.00107 0.00107 2.79355 D26 0.09199 0.00001 0.00000 0.00061 0.00061 0.09261 D27 -1.88176 0.00001 0.00000 0.00080 0.00080 -1.88096 D28 1.76456 0.00001 0.00000 -0.00039 -0.00039 1.76417 D29 2.13459 0.00001 0.00000 0.00025 0.00025 2.13483 D30 -1.79620 0.00001 0.00000 0.00007 0.00007 -1.79613 D31 -1.42618 0.00001 0.00000 0.00071 0.00071 -1.42547 D32 -0.87960 -0.00001 0.00000 -0.00202 -0.00202 -0.88163 D33 1.26159 -0.00003 0.00000 -0.00238 -0.00238 1.25921 D34 -3.01087 -0.00002 0.00000 -0.00219 -0.00219 -3.01306 D35 1.22627 -0.00001 0.00000 -0.00221 -0.00221 1.22407 D36 -2.91572 -0.00002 0.00000 -0.00256 -0.00256 -2.91828 D37 -0.90499 -0.00001 0.00000 -0.00237 -0.00237 -0.90736 D38 -3.06066 0.00000 0.00000 -0.00211 -0.00211 -3.06277 D39 -0.91948 -0.00002 0.00000 -0.00246 -0.00246 -0.92194 D40 1.09126 0.00000 0.00000 -0.00227 -0.00227 1.08898 D41 2.83708 0.00002 0.00000 -0.00015 -0.00015 2.83693 D42 -2.02333 0.00000 0.00000 -0.00179 -0.00179 -2.02512 D43 0.25515 -0.00002 0.00000 -0.00275 -0.00275 0.25240 D44 -0.00256 0.00001 0.00000 0.00178 0.00178 -0.00078 D45 -1.81165 -0.00003 0.00000 0.00110 0.00110 -1.81055 D46 1.79139 -0.00001 0.00000 0.00135 0.00135 1.79274 D47 1.80785 0.00003 0.00000 0.00169 0.00170 1.80955 D48 2.24820 0.00004 0.00000 0.00124 0.00124 2.24944 D49 -0.00124 -0.00001 0.00000 0.00102 0.00102 -0.00022 D50 -2.68138 0.00002 0.00000 0.00126 0.00126 -2.68012 D51 -1.79459 0.00001 0.00000 0.00093 0.00093 -1.79366 D52 -1.35425 0.00001 0.00000 0.00048 0.00048 -1.35377 D53 2.67950 -0.00003 0.00000 0.00026 0.00026 2.67976 D54 -0.00064 -0.00001 0.00000 0.00050 0.00050 -0.00014 D55 -2.08967 0.00000 0.00000 0.00000 0.00000 -2.08966 D56 1.49265 0.00003 0.00000 0.00070 0.00070 1.49335 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003156 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-4.781642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427966 1.412267 0.494534 2 6 0 1.293721 0.697249 -0.290516 3 6 0 1.293651 -0.697154 -0.291146 4 6 0 0.427838 -1.412665 0.493328 5 1 0 0.123845 1.043385 1.452655 6 1 0 0.356936 2.478255 0.381667 7 1 0 1.829070 1.206507 -1.070600 8 1 0 1.828884 -1.205835 -1.071694 9 1 0 0.124005 -1.044619 1.451849 10 1 0 0.356630 -2.478539 0.379529 11 6 0 -1.529537 0.688398 -0.230200 12 6 0 -1.529870 -0.687460 -0.230039 13 1 0 -1.422878 1.223429 -1.151565 14 1 0 -2.037732 1.221502 0.551165 15 1 0 -1.423677 -1.222802 -1.151290 16 1 0 -2.038246 -1.220029 0.551568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370068 0.000000 3 C 2.411714 1.394403 0.000000 4 C 2.824932 2.411618 1.370032 0.000000 5 H 1.070775 2.127690 2.727410 2.654223 0.000000 6 H 1.074297 2.121645 3.378363 3.893167 1.805602 7 H 2.110705 1.074465 2.125594 3.356990 3.049789 8 H 3.357097 2.125645 1.074470 2.110688 3.786619 9 H 2.654267 2.727302 2.127636 1.070763 2.088004 10 H 3.893159 3.378273 2.121590 1.074294 3.689137 11 C 2.209308 2.823916 3.145451 2.961295 2.385725 12 C 2.960909 3.145432 2.824199 2.209480 2.926099 13 H 2.484134 2.897961 3.436349 3.616602 3.034259 14 H 2.473715 3.475895 3.935588 3.608492 2.348792 15 H 3.616753 3.436826 2.898280 2.483732 3.782982 16 H 3.607553 3.935361 3.476364 2.474282 3.257244 6 7 8 9 10 6 H 0.000000 7 H 2.427674 0.000000 8 H 4.225093 2.412342 0.000000 9 H 3.689199 3.786498 3.049733 0.000000 10 H 4.956794 4.224987 2.427624 1.805577 0.000000 11 C 2.671469 3.500707 3.946545 2.926915 3.736158 12 C 3.735769 3.946661 3.501189 2.385710 2.671782 13 H 2.663292 3.253000 4.059761 3.783471 4.383544 14 H 2.709722 4.193150 4.845241 3.258780 4.410525 15 H 4.383875 4.060593 3.253579 3.033710 2.662663 16 H 4.409430 4.845167 4.194029 2.348745 2.710880 11 12 13 14 15 11 C 0.000000 12 C 1.375858 0.000000 13 H 1.070770 2.124183 0.000000 14 H 1.073776 2.124227 1.810342 0.000000 15 H 2.124216 1.070780 2.446231 3.041387 0.000000 16 H 2.124156 1.073772 3.041353 2.441532 1.810367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427018 1.412571 0.494203 2 6 0 1.293365 0.697838 -0.290453 3 6 0 1.294146 -0.696565 -0.290653 4 6 0 0.428613 -1.412361 0.493871 5 1 0 0.122932 1.043799 1.452377 6 1 0 0.355360 2.478480 0.380993 7 1 0 1.828559 1.207182 -1.070589 8 1 0 1.829844 -1.205160 -1.070937 9 1 0 0.124365 -1.044205 1.452217 10 1 0 0.358078 -2.478313 0.380387 11 6 0 -1.529898 0.687283 -0.230696 12 6 0 -1.529393 -0.688574 -0.230110 13 1 0 -1.423383 1.222095 -1.152205 14 1 0 -2.038574 1.220320 0.550403 15 1 0 -1.422690 -1.224135 -1.151174 16 1 0 -2.037599 -1.221212 0.551561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455573 3.6243876 2.3546838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5585741010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000040 -0.000158 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208466 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005992 -0.000005846 -0.000014636 2 6 0.000004718 0.000020884 0.000002394 3 6 -0.000010543 0.000006282 0.000000957 4 6 -0.000012820 -0.000019509 0.000019998 5 1 -0.000010023 -0.000011154 0.000008089 6 1 0.000012988 -0.000003160 -0.000000113 7 1 0.000001845 0.000005923 -0.000003040 8 1 0.000000775 0.000004626 -0.000002531 9 1 -0.000016862 0.000017415 0.000015506 10 1 0.000000928 0.000000601 -0.000001626 11 6 0.000061880 0.000069779 0.000030654 12 6 0.000041845 -0.000082333 -0.000000349 13 1 -0.000033389 -0.000011101 -0.000028010 14 1 0.000000728 -0.000008095 -0.000003896 15 1 -0.000048471 0.000022225 -0.000023383 16 1 0.000012393 -0.000006537 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082333 RMS 0.000023752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049794 RMS 0.000009792 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05085 0.00129 0.01066 0.02298 0.02496 Eigenvalues --- 0.02552 0.02946 0.03032 0.03667 0.03723 Eigenvalues --- 0.04229 0.04503 0.04766 0.05308 0.05328 Eigenvalues --- 0.06621 0.06762 0.07051 0.07791 0.08172 Eigenvalues --- 0.08587 0.09139 0.09980 0.13262 0.13841 Eigenvalues --- 0.15660 0.16059 0.18339 0.29277 0.33105 Eigenvalues --- 0.34621 0.36671 0.36691 0.36693 0.36702 Eigenvalues --- 0.36771 0.37126 0.37154 0.40633 0.46035 Eigenvalues --- 0.48042 0.498851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D1 A19 1 0.55068 0.47501 0.19989 -0.17119 0.16739 D22 D2 D50 A20 D25 1 0.15991 -0.15946 -0.15736 0.14667 0.14381 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01019 -0.10581 -0.00001 -0.05085 2 R2 -0.01826 -0.00758 -0.00001 0.00129 3 R3 -0.00354 -0.00272 -0.00001 0.01066 4 R4 -0.35009 0.55068 0.00000 0.02298 5 R5 -0.05327 0.10080 0.00000 0.02496 6 R6 -0.00448 0.00153 0.00001 0.02552 7 R7 0.00928 -0.09764 -0.00001 0.02946 8 R8 -0.00448 -0.00071 0.00001 0.03032 9 R9 -0.03596 0.00339 0.00000 0.03667 10 R10 -0.00354 -0.00393 0.00000 0.03723 11 R11 -0.37305 0.47501 0.00000 0.04229 12 R12 -0.11069 0.11372 -0.00001 0.04503 13 R13 -0.12126 0.19989 -0.00002 0.04766 14 R14 -0.13034 0.02704 -0.00001 0.05308 15 R15 0.06824 -0.12761 0.00000 0.05328 16 R16 -0.00787 -0.00155 -0.00001 0.06621 17 R17 -0.00013 -0.00087 0.00000 0.06762 18 R18 -0.00003 0.00406 0.00001 0.07051 19 R19 -0.00151 -0.00244 -0.00001 0.07791 20 A1 0.00901 0.03227 -0.00001 0.08172 21 A2 -0.05923 0.01795 0.00000 0.08587 22 A3 -0.02687 -0.02195 -0.00002 0.09139 23 A4 0.01208 0.01790 -0.00005 0.09980 24 A5 0.11863 -0.14001 -0.00002 0.13262 25 A6 0.01403 -0.00283 0.00001 0.13841 26 A7 0.04342 0.02434 0.00001 0.15660 27 A8 -0.02607 -0.00492 0.00000 0.16059 28 A9 -0.01406 -0.01658 0.00003 0.18339 29 A10 0.04221 0.02679 0.00002 0.29277 30 A11 -0.01842 -0.02390 0.00002 0.33105 31 A12 -0.02122 0.00103 0.00000 0.34621 32 A13 0.01071 0.01470 0.00000 0.36671 33 A14 -0.00045 0.01622 0.00000 0.36691 34 A15 -0.07468 0.00160 0.00000 0.36693 35 A16 -0.04296 0.02571 0.00000 0.36702 36 A17 0.12095 -0.12099 -0.00001 0.36771 37 A18 0.03927 -0.01937 0.00000 0.37126 38 A19 -0.12897 0.16739 0.00000 0.37154 39 A20 -0.12984 0.14667 -0.00003 0.40633 40 A21 -0.08933 0.11991 0.00003 0.46035 41 A22 0.02011 -0.00426 -0.00001 0.48042 42 A23 -0.01248 -0.03867 0.00004 0.49885 43 A24 0.07585 -0.10063 0.000001000.00000 44 A25 -0.09287 0.02094 0.000001000.00000 45 A26 -0.10451 0.04933 0.000001000.00000 46 A27 0.17511 -0.00962 0.000001000.00000 47 A28 0.05978 -0.02142 0.000001000.00000 48 A29 -0.04779 0.01396 0.000001000.00000 49 A30 0.02023 -0.09514 0.000001000.00000 50 A31 0.04609 -0.00280 0.000001000.00000 51 A32 -0.03623 -0.01262 0.000001000.00000 52 A33 -0.00759 0.00078 0.000001000.00000 53 A34 -0.09193 0.04735 0.000001000.00000 54 A35 0.09111 -0.00403 0.000001000.00000 55 A36 0.00178 0.06642 0.000001000.00000 56 D1 0.18747 -0.17119 0.000001000.00000 57 D2 0.20157 -0.15946 0.000001000.00000 58 D3 0.09035 0.01165 0.000001000.00000 59 D4 0.10445 0.02339 0.000001000.00000 60 D5 0.06091 0.00087 0.000001000.00000 61 D6 0.07501 0.01260 0.000001000.00000 62 D7 -0.07731 0.11369 0.000001000.00000 63 D8 0.03199 -0.05980 0.000001000.00000 64 D9 -0.12541 -0.01243 0.000001000.00000 65 D10 -0.02403 -0.01746 0.000001000.00000 66 D11 -0.20207 -0.00229 0.000001000.00000 67 D12 -0.15685 -0.01707 0.000001000.00000 68 D13 -0.05547 -0.02210 0.000001000.00000 69 D14 -0.23352 -0.00693 0.000001000.00000 70 D15 -0.19694 -0.00324 0.000001000.00000 71 D16 -0.09556 -0.00826 0.000001000.00000 72 D17 -0.27360 0.00691 0.000001000.00000 73 D18 -0.02416 0.00291 0.000001000.00000 74 D19 -0.01462 0.02209 0.000001000.00000 75 D20 -0.03654 -0.01023 0.000001000.00000 76 D21 -0.02701 0.00895 0.000001000.00000 77 D22 -0.11239 0.15991 0.000001000.00000 78 D23 -0.01620 0.00527 0.000001000.00000 79 D24 -0.01159 0.02066 0.000001000.00000 80 D25 -0.12242 0.14381 0.000001000.00000 81 D26 -0.02623 -0.01082 0.000001000.00000 82 D27 -0.02162 0.00457 0.000001000.00000 83 D28 -0.01470 -0.06936 0.000001000.00000 84 D29 -0.02023 -0.07869 0.000001000.00000 85 D30 -0.09681 0.07548 0.000001000.00000 86 D31 -0.10235 0.06614 0.000001000.00000 87 D32 -0.04199 0.02186 0.000001000.00000 88 D33 -0.05547 0.02322 0.000001000.00000 89 D34 0.03493 0.01571 0.000001000.00000 90 D35 -0.01020 0.01319 0.000001000.00000 91 D36 -0.02368 0.01454 0.000001000.00000 92 D37 0.06672 0.00704 0.000001000.00000 93 D38 -0.02541 0.01125 0.000001000.00000 94 D39 -0.03889 0.01261 0.000001000.00000 95 D40 0.05151 0.00510 0.000001000.00000 96 D41 -0.09323 0.00253 0.000001000.00000 97 D42 -0.03577 0.02412 0.000001000.00000 98 D43 -0.03140 0.01471 0.000001000.00000 99 D44 0.09130 -0.00612 0.000001000.00000 100 D45 0.11460 -0.00952 0.000001000.00000 101 D46 0.11169 -0.11627 0.000001000.00000 102 D47 0.04300 -0.04720 0.000001000.00000 103 D48 0.05290 -0.06930 0.000001000.00000 104 D49 0.06630 -0.05061 0.000001000.00000 105 D50 0.06339 -0.15736 0.000001000.00000 106 D51 0.03381 0.09856 0.000001000.00000 107 D52 0.04372 0.07646 0.000001000.00000 108 D53 0.05711 0.09515 0.000001000.00000 109 D54 0.05420 -0.01160 0.000001000.00000 110 D55 -0.01911 0.02442 0.000001000.00000 111 D56 0.05672 -0.12949 0.000001000.00000 RFO step: Lambda0=3.748981760D-09 Lambda=-2.19077893D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088021 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 -0.00002 0.00000 -0.00014 -0.00014 2.58891 R2 2.02347 0.00001 0.00000 0.00003 0.00003 2.02350 R3 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03012 R4 4.17499 -0.00001 0.00000 0.00056 0.00056 4.17555 R5 2.63504 0.00001 0.00000 0.00017 0.00017 2.63521 R6 2.03044 0.00001 0.00000 0.00004 0.00004 2.03048 R7 2.58899 0.00002 0.00000 0.00004 0.00004 2.58902 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.02345 0.00001 0.00000 0.00004 0.00004 2.02349 R10 2.03012 0.00000 0.00000 0.00001 0.00001 2.03013 R11 4.17531 -0.00001 0.00000 -0.00017 -0.00017 4.17514 R12 5.73392 0.00000 0.00000 -0.00056 -0.00056 5.73335 R13 4.50834 0.00000 0.00000 -0.00024 -0.00024 4.50810 R14 4.43848 -0.00001 0.00000 -0.00037 -0.00036 4.43812 R15 2.59999 0.00005 0.00000 0.00013 0.00012 2.60012 R16 2.02346 0.00001 0.00000 0.00006 0.00006 2.02352 R17 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R18 2.02348 0.00000 0.00000 0.00004 0.00004 2.02352 R19 2.02913 0.00000 0.00000 0.00000 0.00000 2.02913 A1 2.10877 0.00000 0.00000 0.00010 0.00010 2.10887 A2 2.09374 -0.00001 0.00000 -0.00011 -0.00011 2.09362 A3 1.77310 0.00001 0.00000 0.00018 0.00018 1.77328 A4 2.00101 0.00000 0.00000 0.00005 0.00005 2.00106 A5 1.49974 -0.00001 0.00000 -0.00045 -0.00045 1.49929 A6 1.80500 0.00001 0.00000 0.00017 0.00017 1.80517 A7 2.12012 -0.00001 0.00000 -0.00006 -0.00006 2.12006 A8 2.07545 0.00000 0.00000 -0.00005 -0.00005 2.07540 A9 2.06424 0.00001 0.00000 0.00011 0.00011 2.06435 A10 2.12003 0.00001 0.00000 0.00007 0.00007 2.12009 A11 2.06432 -0.00001 0.00000 -0.00005 -0.00005 2.06427 A12 2.07546 0.00000 0.00000 0.00001 0.00001 2.07547 A13 2.10876 0.00000 0.00000 -0.00006 -0.00006 2.10869 A14 2.09370 0.00000 0.00000 0.00016 0.00016 2.09386 A15 1.77325 0.00000 0.00000 -0.00031 -0.00031 1.77294 A16 2.00099 0.00000 0.00000 0.00007 0.00007 2.00106 A17 1.49957 0.00000 0.00000 -0.00005 -0.00005 1.49952 A18 1.80518 0.00000 0.00000 -0.00004 -0.00004 1.80513 A19 0.87156 0.00001 0.00000 0.00054 0.00054 0.87210 A20 1.17785 0.00000 0.00000 0.00002 0.00002 1.17786 A21 1.46302 -0.00001 0.00000 -0.00064 -0.00064 1.46238 A22 1.90479 0.00001 0.00000 0.00012 0.00011 1.90491 A23 1.60110 0.00001 0.00000 -0.00003 -0.00003 1.60107 A24 1.58876 0.00000 0.00000 0.00007 0.00007 1.58884 A25 2.09416 -0.00001 0.00000 0.00003 0.00003 2.09419 A26 2.09010 0.00000 0.00000 -0.00009 -0.00009 2.09002 A27 2.01000 0.00001 0.00000 -0.00002 -0.00002 2.00997 A28 1.90503 -0.00001 0.00000 -0.00014 -0.00014 1.90489 A29 1.60050 0.00003 0.00000 0.00112 0.00112 1.60162 A30 1.58919 -0.00001 0.00000 -0.00076 -0.00076 1.58843 A31 1.72098 -0.00001 0.00000 -0.00092 -0.00092 1.72006 A32 2.05210 0.00004 0.00000 0.00134 0.00134 2.05344 A33 2.09420 -0.00002 0.00000 -0.00025 -0.00025 2.09395 A34 2.08999 0.00001 0.00000 0.00021 0.00021 2.09020 A35 2.01003 0.00000 0.00000 -0.00005 -0.00005 2.00998 A36 0.77075 -0.00001 0.00000 0.00013 0.00013 0.77088 D1 0.58246 0.00000 0.00000 -0.00012 -0.00012 0.58234 D2 -2.79377 0.00000 0.00000 -0.00008 -0.00008 -2.79385 D3 -2.99959 -0.00001 0.00000 0.00000 0.00000 -2.99959 D4 -0.09263 0.00000 0.00000 0.00003 0.00003 -0.09260 D5 -1.02634 0.00000 0.00000 0.00029 0.00029 -1.02605 D6 1.88062 0.00000 0.00000 0.00032 0.00032 1.88095 D7 -1.86581 0.00000 0.00000 -0.00074 -0.00074 -1.86655 D8 1.69429 0.00000 0.00000 -0.00081 -0.00081 1.69349 D9 0.88299 0.00000 0.00000 -0.00175 -0.00175 0.88123 D10 -1.25800 0.00001 0.00000 -0.00180 -0.00180 -1.25980 D11 3.01430 0.00000 0.00000 -0.00179 -0.00179 3.01251 D12 -1.22275 0.00000 0.00000 -0.00177 -0.00177 -1.22453 D13 2.91945 0.00000 0.00000 -0.00183 -0.00183 2.91762 D14 0.90856 0.00000 0.00000 -0.00181 -0.00181 0.90675 D15 3.06403 0.00000 0.00000 -0.00173 -0.00173 3.06230 D16 0.92305 0.00000 0.00000 -0.00178 -0.00178 0.92127 D17 -1.08784 0.00000 0.00000 -0.00176 -0.00176 -1.08960 D18 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00009 D19 2.90835 0.00000 0.00000 0.00028 0.00028 2.90863 D20 -2.90846 0.00000 0.00000 0.00012 0.00012 -2.90834 D21 -0.00006 0.00000 0.00000 0.00026 0.00026 0.00020 D22 -0.58268 0.00001 0.00000 0.00070 0.00070 -0.58199 D23 2.99957 0.00000 0.00000 0.00023 0.00023 2.99979 D24 1.02600 0.00000 0.00000 0.00043 0.00043 1.02643 D25 2.79355 0.00000 0.00000 0.00057 0.00057 2.79411 D26 0.09261 0.00000 0.00000 0.00010 0.00010 0.09271 D27 -1.88096 0.00000 0.00000 0.00030 0.00030 -1.88066 D28 1.76417 0.00000 0.00000 -0.00040 -0.00040 1.76377 D29 2.13483 0.00000 0.00000 0.00021 0.00021 2.13505 D30 -1.79613 0.00000 0.00000 0.00007 0.00007 -1.79606 D31 -1.42547 0.00000 0.00000 0.00068 0.00068 -1.42479 D32 -0.88163 0.00001 0.00000 -0.00184 -0.00184 -0.88346 D33 1.25921 0.00000 0.00000 -0.00167 -0.00167 1.25754 D34 -3.01306 0.00000 0.00000 -0.00171 -0.00171 -3.01477 D35 1.22407 0.00000 0.00000 -0.00192 -0.00192 1.22215 D36 -2.91828 -0.00001 0.00000 -0.00175 -0.00175 -2.92004 D37 -0.90736 0.00000 0.00000 -0.00179 -0.00179 -0.90916 D38 -3.06277 0.00001 0.00000 -0.00186 -0.00186 -3.06463 D39 -0.92194 0.00000 0.00000 -0.00169 -0.00169 -0.92363 D40 1.08898 0.00000 0.00000 -0.00173 -0.00173 1.08725 D41 2.83693 0.00000 0.00000 -0.00242 -0.00242 2.83451 D42 -2.02512 0.00001 0.00000 -0.00160 -0.00160 -2.02672 D43 0.25240 0.00000 0.00000 -0.00182 -0.00182 0.25058 D44 -0.00078 0.00001 0.00000 0.00205 0.00205 0.00127 D45 -1.81055 -0.00002 0.00000 0.00087 0.00087 -1.80968 D46 1.79274 0.00000 0.00000 0.00110 0.00110 1.79384 D47 1.80955 0.00002 0.00000 0.00211 0.00211 1.81166 D48 2.24944 0.00002 0.00000 0.00175 0.00175 2.25119 D49 -0.00022 -0.00001 0.00000 0.00093 0.00093 0.00071 D50 -2.68012 0.00001 0.00000 0.00116 0.00116 -2.67895 D51 -1.79366 0.00001 0.00000 0.00192 0.00193 -1.79173 D52 -1.35377 0.00001 0.00000 0.00156 0.00156 -1.35221 D53 2.67976 -0.00002 0.00000 0.00074 0.00074 2.68050 D54 -0.00014 0.00000 0.00000 0.00098 0.00098 0.00084 D55 -2.08966 -0.00001 0.00000 -0.00103 -0.00103 -2.09069 D56 1.49335 0.00000 0.00000 -0.00083 -0.00083 1.49252 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.076547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428331 1.412488 0.494115 2 6 0 1.293865 0.697137 -0.290747 3 6 0 1.293571 -0.697357 -0.290845 4 6 0 0.427647 -1.412517 0.493863 5 1 0 0.124131 1.044002 1.452382 6 1 0 0.357499 2.478436 0.380807 7 1 0 1.829196 1.206124 -1.071048 8 1 0 1.828859 -1.206375 -1.071132 9 1 0 0.123369 -1.043754 1.451990 10 1 0 0.356356 -2.478457 0.380687 11 6 0 -1.529780 0.688289 -0.229549 12 6 0 -1.529578 -0.687635 -0.230852 13 1 0 -1.424281 1.224386 -1.150462 14 1 0 -2.037541 1.220279 0.552842 15 1 0 -1.423253 -1.221729 -1.152832 16 1 0 -2.037786 -1.221428 0.550029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369994 0.000000 3 C 2.411690 1.394494 0.000000 4 C 2.825004 2.411759 1.370053 0.000000 5 H 1.070792 2.127697 2.727409 2.654311 0.000000 6 H 1.074292 2.121507 3.378315 3.893227 1.805640 7 H 2.110626 1.074484 2.125759 3.357166 3.049792 8 H 3.357070 2.125694 1.074468 2.110711 3.786611 9 H 2.653988 2.727251 2.127637 1.070785 2.087756 10 H 3.893263 3.378482 2.121708 1.074299 3.689197 11 C 2.209605 2.824322 3.145645 2.961119 2.385549 12 C 2.961334 3.145315 2.823803 2.209388 2.926874 13 H 2.484389 2.899210 3.437842 3.617554 3.033960 14 H 2.474049 3.476145 3.935155 3.607249 2.347993 15 H 3.616614 3.436272 2.898124 2.484720 3.783527 16 H 3.608653 3.935441 3.475581 2.473465 3.258880 6 7 8 9 10 6 H 0.000000 7 H 2.427458 0.000000 8 H 4.225028 2.412499 0.000000 9 H 3.688913 3.786492 3.049802 0.000000 10 H 4.956893 4.225272 2.427805 1.805643 0.000000 11 C 2.671888 3.501284 3.946957 2.925824 3.736064 12 C 3.736200 3.946341 3.500609 2.385584 2.671661 13 H 2.663112 3.254497 4.061750 3.783178 4.384761 14 H 2.710863 4.193909 4.845100 3.256354 4.409198 15 H 4.383418 4.059505 3.253174 3.034603 2.664217 16 H 4.410785 4.845044 4.192772 2.348552 2.709376 11 12 13 14 15 11 C 0.000000 12 C 1.375924 0.000000 13 H 1.070800 2.124287 0.000000 14 H 1.073764 2.124226 1.810345 0.000000 15 H 2.124139 1.070799 2.446117 3.041394 0.000000 16 H 2.124342 1.073772 3.041392 2.441709 1.810356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428201 1.412545 0.493821 2 6 0 1.293856 0.697024 -0.290752 3 6 0 1.293612 -0.697470 -0.290491 4 6 0 0.427619 -1.412459 0.494297 5 1 0 0.123898 1.044296 1.452146 6 1 0 0.357344 2.478462 0.380229 7 1 0 1.829262 1.205829 -1.071120 8 1 0 1.829013 -1.206670 -1.070582 9 1 0 0.123212 -1.043460 1.452293 10 1 0 0.356381 -2.478430 0.381388 11 6 0 -1.529797 0.688089 -0.229894 12 6 0 -1.529544 -0.687835 -0.230842 13 1 0 -1.424205 1.223953 -1.150932 14 1 0 -2.037672 1.220262 0.552299 15 1 0 -1.423088 -1.222163 -1.152671 16 1 0 -2.037828 -1.221446 0.550115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452514 3.6242573 2.3545925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5539378444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000029 0.000294 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208511 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019093 0.000019229 0.000017811 2 6 -0.000000563 -0.000059690 -0.000007724 3 6 0.000009376 0.000019719 0.000013359 4 6 0.000002511 0.000039934 -0.000021078 5 1 0.000006013 -0.000005286 -0.000004776 6 1 -0.000005336 0.000001299 0.000007929 7 1 0.000001019 -0.000018283 0.000004988 8 1 -0.000000981 -0.000001009 -0.000002330 9 1 -0.000000236 -0.000005667 0.000006119 10 1 0.000011490 0.000009637 -0.000007426 11 6 0.000010205 -0.000015076 0.000012265 12 6 0.000006366 0.000019823 -0.000011071 13 1 -0.000003678 -0.000025238 -0.000006586 14 1 -0.000007488 0.000000690 -0.000001973 15 1 -0.000016899 0.000004868 -0.000003219 16 1 0.000007292 0.000015049 0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059690 RMS 0.000014915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057392 RMS 0.000009740 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05115 0.00216 0.01008 0.02280 0.02498 Eigenvalues --- 0.02516 0.02860 0.03026 0.03657 0.03724 Eigenvalues --- 0.04242 0.04476 0.04660 0.05257 0.05322 Eigenvalues --- 0.06583 0.06765 0.07045 0.07780 0.08119 Eigenvalues --- 0.08587 0.09095 0.09666 0.13259 0.13891 Eigenvalues --- 0.15663 0.16103 0.18366 0.29299 0.33138 Eigenvalues --- 0.34617 0.36672 0.36691 0.36693 0.36703 Eigenvalues --- 0.36772 0.37127 0.37152 0.40644 0.46049 Eigenvalues --- 0.48042 0.499691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D1 A19 1 0.55047 0.47647 0.20356 -0.17172 0.16651 D2 D50 D22 A20 D25 1 -0.16109 -0.15780 0.15712 0.14576 0.14311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01027 -0.10606 0.00000 -0.05115 2 R2 -0.01834 -0.00751 0.00001 0.00216 3 R3 -0.00354 -0.00275 0.00000 0.01008 4 R4 -0.34996 0.55047 0.00000 0.02280 5 R5 -0.05321 0.10104 0.00000 0.02498 6 R6 -0.00448 0.00148 0.00000 0.02516 7 R7 0.00928 -0.09782 0.00000 0.02860 8 R8 -0.00448 -0.00071 0.00001 0.03026 9 R9 -0.03590 0.00359 0.00000 0.03657 10 R10 -0.00354 -0.00392 0.00000 0.03724 11 R11 -0.37298 0.47647 0.00000 0.04242 12 R12 -0.11072 0.10968 -0.00001 0.04476 13 R13 -0.12117 0.20356 0.00000 0.04660 14 R14 -0.13032 0.03446 0.00001 0.05257 15 R15 0.06820 -0.12836 0.00000 0.05322 16 R16 -0.00790 -0.00158 0.00000 0.06583 17 R17 -0.00013 -0.00083 0.00001 0.06765 18 R18 -0.00003 0.00396 -0.00001 0.07045 19 R19 -0.00152 -0.00243 -0.00001 0.07780 20 A1 0.00903 0.03159 0.00000 0.08119 21 A2 -0.05921 0.01956 0.00000 0.08587 22 A3 -0.02692 -0.02152 -0.00001 0.09095 23 A4 0.01206 0.01677 -0.00002 0.09666 24 A5 0.11863 -0.13984 -0.00001 0.13259 25 A6 0.01409 -0.00331 0.00001 0.13891 26 A7 0.04349 0.02352 -0.00002 0.15663 27 A8 -0.02610 -0.00443 0.00001 0.16103 28 A9 -0.01411 -0.01648 -0.00003 0.18366 29 A10 0.04220 0.02658 -0.00001 0.29299 30 A11 -0.01841 -0.02379 0.00000 0.33138 31 A12 -0.02122 0.00071 -0.00001 0.34617 32 A13 0.01067 0.01490 0.00001 0.36672 33 A14 -0.00042 0.01543 -0.00001 0.36691 34 A15 -0.07468 0.00255 0.00000 0.36693 35 A16 -0.04291 0.02565 0.00000 0.36703 36 A17 0.12095 -0.11976 0.00000 0.36772 37 A18 0.03928 -0.02003 0.00000 0.37127 38 A19 -0.12892 0.16651 0.00000 0.37152 39 A20 -0.12985 0.14576 -0.00002 0.40644 40 A21 -0.08929 0.11833 -0.00004 0.46049 41 A22 0.02008 -0.00349 0.00001 0.48042 42 A23 -0.01251 -0.04158 -0.00007 0.49969 43 A24 0.07594 -0.09973 0.000001000.00000 44 A25 -0.09284 0.02255 0.000001000.00000 45 A26 -0.10448 0.05091 0.000001000.00000 46 A27 0.17502 -0.01250 0.000001000.00000 47 A28 0.05972 -0.02266 0.000001000.00000 48 A29 -0.04768 0.01073 0.000001000.00000 49 A30 0.02023 -0.09372 0.000001000.00000 50 A31 0.04601 -0.00377 0.000001000.00000 51 A32 -0.03614 -0.01606 0.000001000.00000 52 A33 -0.00763 0.00174 0.000001000.00000 53 A34 -0.09189 0.04850 0.000001000.00000 54 A35 0.09105 -0.00482 0.000001000.00000 55 A36 0.00186 0.06861 0.000001000.00000 56 D1 0.18756 -0.17172 0.000001000.00000 57 D2 0.20166 -0.16109 0.000001000.00000 58 D3 0.09043 0.01035 0.000001000.00000 59 D4 0.10453 0.02099 0.000001000.00000 60 D5 0.06101 0.00003 0.000001000.00000 61 D6 0.07511 0.01067 0.000001000.00000 62 D7 -0.07735 0.11312 0.000001000.00000 63 D8 0.03196 -0.06031 0.000001000.00000 64 D9 -0.12543 -0.01234 0.000001000.00000 65 D10 -0.02406 -0.01806 0.000001000.00000 66 D11 -0.20203 0.00006 0.000001000.00000 67 D12 -0.15690 -0.01635 0.000001000.00000 68 D13 -0.05553 -0.02207 0.000001000.00000 69 D14 -0.23349 -0.00394 0.000001000.00000 70 D15 -0.19696 -0.00139 0.000001000.00000 71 D16 -0.09559 -0.00710 0.000001000.00000 72 D17 -0.27356 0.01102 0.000001000.00000 73 D18 -0.02414 0.00438 0.000001000.00000 74 D19 -0.01460 0.02143 0.000001000.00000 75 D20 -0.03653 -0.00771 0.000001000.00000 76 D21 -0.02699 0.00934 0.000001000.00000 77 D22 -0.11240 0.15712 0.000001000.00000 78 D23 -0.01623 0.00406 0.000001000.00000 79 D24 -0.01163 0.01996 0.000001000.00000 80 D25 -0.12243 0.14311 0.000001000.00000 81 D26 -0.02626 -0.00995 0.000001000.00000 82 D27 -0.02167 0.00595 0.000001000.00000 83 D28 -0.01472 -0.06751 0.000001000.00000 84 D29 -0.02016 -0.07700 0.000001000.00000 85 D30 -0.09683 0.07565 0.000001000.00000 86 D31 -0.10227 0.06616 0.000001000.00000 87 D32 -0.04195 0.02131 0.000001000.00000 88 D33 -0.05538 0.02197 0.000001000.00000 89 D34 0.03499 0.01354 0.000001000.00000 90 D35 -0.01022 0.01316 0.000001000.00000 91 D36 -0.02366 0.01382 0.000001000.00000 92 D37 0.06672 0.00539 0.000001000.00000 93 D38 -0.02540 0.01143 0.000001000.00000 94 D39 -0.03884 0.01209 0.000001000.00000 95 D40 0.05154 0.00366 0.000001000.00000 96 D41 -0.09340 0.00307 0.000001000.00000 97 D42 -0.03573 0.02464 0.000001000.00000 98 D43 -0.03135 0.01347 0.000001000.00000 99 D44 0.09146 -0.00570 0.000001000.00000 100 D45 0.11469 -0.00468 0.000001000.00000 101 D46 0.11188 -0.11438 0.000001000.00000 102 D47 0.04310 -0.04913 0.000001000.00000 103 D48 0.05297 -0.07156 0.000001000.00000 104 D49 0.06633 -0.04811 0.000001000.00000 105 D50 0.06352 -0.15780 0.000001000.00000 106 D51 0.03389 0.09657 0.000001000.00000 107 D52 0.04375 0.07413 0.000001000.00000 108 D53 0.05712 0.09759 0.000001000.00000 109 D54 0.05430 -0.01211 0.000001000.00000 110 D55 -0.01908 0.02521 0.000001000.00000 111 D56 0.05677 -0.12971 0.000001000.00000 RFO step: Lambda0=7.799801777D-11 Lambda=-7.74043281D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034519 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58891 0.00003 0.00000 0.00006 0.00006 2.58897 R2 2.02350 -0.00001 0.00000 -0.00001 -0.00001 2.02349 R3 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R4 4.17555 -0.00001 0.00000 -0.00013 -0.00013 4.17542 R5 2.63521 -0.00006 0.00000 -0.00012 -0.00012 2.63509 R6 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R7 2.58902 -0.00003 0.00000 -0.00007 -0.00007 2.58896 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R10 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R11 4.17514 0.00001 0.00000 0.00017 0.00017 4.17531 R12 5.73335 0.00000 0.00000 0.00049 0.00049 5.73384 R13 4.50810 0.00000 0.00000 0.00016 0.00016 4.50826 R14 4.43812 0.00000 0.00000 0.00007 0.00007 4.43819 R15 2.60012 -0.00004 0.00000 -0.00008 -0.00008 2.60004 R16 2.02352 -0.00001 0.00000 -0.00002 -0.00002 2.02349 R17 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R18 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R19 2.02913 -0.00001 0.00000 -0.00002 -0.00002 2.02912 A1 2.10887 0.00000 0.00000 -0.00009 -0.00009 2.10878 A2 2.09362 0.00001 0.00000 0.00007 0.00007 2.09369 A3 1.77328 0.00000 0.00000 -0.00008 -0.00008 1.77320 A4 2.00106 0.00000 0.00000 0.00000 0.00000 2.00106 A5 1.49929 0.00000 0.00000 0.00015 0.00015 1.49944 A6 1.80517 0.00000 0.00000 -0.00002 -0.00002 1.80515 A7 2.12006 0.00001 0.00000 0.00003 0.00003 2.12010 A8 2.07540 0.00001 0.00000 0.00007 0.00007 2.07547 A9 2.06435 -0.00002 0.00000 -0.00009 -0.00009 2.06426 A10 2.12009 -0.00001 0.00000 -0.00005 -0.00005 2.12005 A11 2.06427 0.00000 0.00000 0.00001 0.00001 2.06427 A12 2.07547 0.00000 0.00000 0.00002 0.00002 2.07550 A13 2.10869 0.00001 0.00000 0.00003 0.00003 2.10873 A14 2.09386 -0.00001 0.00000 -0.00010 -0.00010 2.09376 A15 1.77294 0.00001 0.00000 0.00013 0.00013 1.77306 A16 2.00106 0.00000 0.00000 0.00000 0.00000 2.00106 A17 1.49952 0.00000 0.00000 0.00000 0.00000 1.49952 A18 1.80513 0.00000 0.00000 0.00004 0.00004 1.80517 A19 0.87210 0.00000 0.00000 -0.00016 -0.00016 0.87194 A20 1.17786 0.00000 0.00000 0.00001 0.00001 1.17788 A21 1.46238 0.00000 0.00000 0.00026 0.00026 1.46263 A22 1.90491 0.00000 0.00000 -0.00004 -0.00004 1.90487 A23 1.60107 0.00001 0.00000 0.00017 0.00017 1.60123 A24 1.58884 0.00000 0.00000 -0.00003 -0.00003 1.58881 A25 2.09419 -0.00001 0.00000 -0.00018 -0.00018 2.09401 A26 2.09002 0.00001 0.00000 0.00005 0.00005 2.09007 A27 2.00997 0.00000 0.00000 0.00010 0.00010 2.01007 A28 1.90489 0.00000 0.00000 0.00002 0.00002 1.90491 A29 1.60162 0.00001 0.00000 -0.00024 -0.00024 1.60138 A30 1.58843 0.00000 0.00000 0.00023 0.00023 1.58866 A31 1.72006 0.00000 0.00000 0.00031 0.00031 1.72038 A32 2.05344 0.00001 0.00000 -0.00033 -0.00033 2.05311 A33 2.09395 0.00000 0.00000 0.00003 0.00003 2.09398 A34 2.09020 -0.00001 0.00000 -0.00009 -0.00009 2.09011 A35 2.00998 0.00000 0.00000 0.00006 0.00006 2.01004 A36 0.77088 -0.00001 0.00000 -0.00017 -0.00017 0.77070 D1 0.58234 0.00000 0.00000 -0.00001 -0.00001 0.58233 D2 -2.79385 0.00000 0.00000 0.00000 0.00000 -2.79385 D3 -2.99959 0.00000 0.00000 -0.00008 -0.00008 -2.99967 D4 -0.09260 0.00000 0.00000 -0.00006 -0.00006 -0.09266 D5 -1.02605 0.00000 0.00000 -0.00012 -0.00012 -1.02617 D6 1.88095 0.00000 0.00000 -0.00011 -0.00011 1.88084 D7 -1.86655 0.00000 0.00000 0.00040 0.00040 -1.86616 D8 1.69349 0.00000 0.00000 0.00044 0.00044 1.69393 D9 0.88123 -0.00001 0.00000 0.00066 0.00066 0.88190 D10 -1.25980 0.00000 0.00000 0.00080 0.00080 -1.25900 D11 3.01251 0.00000 0.00000 0.00070 0.00070 3.01321 D12 -1.22453 0.00000 0.00000 0.00073 0.00073 -1.22379 D13 2.91762 0.00000 0.00000 0.00087 0.00087 2.91849 D14 0.90675 0.00000 0.00000 0.00076 0.00076 0.90752 D15 3.06230 0.00000 0.00000 0.00070 0.00070 3.06300 D16 0.92127 0.00001 0.00000 0.00083 0.00083 0.92210 D17 -1.08960 0.00000 0.00000 0.00073 0.00073 -1.08887 D18 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00002 D19 2.90863 0.00000 0.00000 -0.00013 -0.00013 2.90849 D20 -2.90834 0.00000 0.00000 -0.00010 -0.00010 -2.90844 D21 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00003 D22 -0.58199 -0.00001 0.00000 -0.00022 -0.00022 -0.58220 D23 2.99979 0.00000 0.00000 -0.00004 -0.00004 2.99976 D24 1.02643 0.00000 0.00000 -0.00013 -0.00013 1.02630 D25 2.79411 0.00000 0.00000 -0.00014 -0.00014 2.79397 D26 0.09271 0.00000 0.00000 0.00004 0.00004 0.09274 D27 -1.88066 0.00000 0.00000 -0.00005 -0.00005 -1.88071 D28 1.76377 0.00001 0.00000 0.00015 0.00015 1.76392 D29 2.13505 0.00001 0.00000 -0.00008 -0.00009 2.13496 D30 -1.79606 0.00000 0.00000 -0.00004 -0.00004 -1.79611 D31 -1.42479 0.00000 0.00000 -0.00028 -0.00028 -1.42507 D32 -0.88346 -0.00001 0.00000 0.00067 0.00067 -0.88280 D33 1.25754 0.00000 0.00000 0.00060 0.00060 1.25814 D34 -3.01477 0.00000 0.00000 0.00066 0.00066 -3.01410 D35 1.22215 0.00000 0.00000 0.00071 0.00071 1.22285 D36 -2.92004 0.00000 0.00000 0.00064 0.00064 -2.91939 D37 -0.90916 0.00001 0.00000 0.00070 0.00070 -0.90845 D38 -3.06463 0.00000 0.00000 0.00071 0.00071 -3.06392 D39 -0.92363 0.00000 0.00000 0.00064 0.00064 -0.92298 D40 1.08725 0.00001 0.00000 0.00070 0.00070 1.08796 D41 2.83451 0.00001 0.00000 0.00114 0.00114 2.83565 D42 -2.02672 0.00000 0.00000 0.00060 0.00060 -2.02612 D43 0.25058 0.00000 0.00000 0.00069 0.00069 0.25127 D44 0.00127 -0.00001 0.00000 -0.00078 -0.00078 0.00049 D45 -1.80968 -0.00001 0.00000 -0.00051 -0.00051 -1.81019 D46 1.79384 -0.00001 0.00000 -0.00052 -0.00052 1.79332 D47 1.81166 0.00000 0.00000 -0.00069 -0.00069 1.81097 D48 2.25119 0.00000 0.00000 -0.00056 -0.00056 2.25063 D49 0.00071 0.00000 0.00000 -0.00042 -0.00042 0.00029 D50 -2.67895 0.00000 0.00000 -0.00043 -0.00043 -2.67939 D51 -1.79173 0.00000 0.00000 -0.00074 -0.00074 -1.79247 D52 -1.35221 0.00000 0.00000 -0.00061 -0.00061 -1.35282 D53 2.68050 -0.00001 0.00000 -0.00047 -0.00047 2.68003 D54 0.00084 0.00000 0.00000 -0.00048 -0.00048 0.00035 D55 -2.09069 0.00000 0.00000 0.00041 0.00041 -2.09028 D56 1.49252 0.00000 0.00000 0.00047 0.00047 1.49299 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-3.865976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3351 1.5424 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0708 1.0976 1.07 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0743 1.0977 1.07 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2096 4.5421 1.5391 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3945 1.4495 1.3612 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0745 1.1053 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3701 1.3351 1.5424 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0745 1.1053 1.07 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0708 1.0976 1.07 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0743 1.0977 1.07 -DE/DX = 0.0 ! ! R11 R(4,12) 2.2094 4.3129 1.5391 -DE/DX = 0.0 ! ! R12 R(5,13) 3.034 3.2701 2.4866 -DE/DX = 0.0 ! ! R13 R(9,12) 2.3856 3.2785 2.135 -DE/DX = 0.0 ! ! R14 R(9,16) 2.3486 3.406 2.4121 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3759 1.3552 1.5315 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8296 123.1366 109.9311 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9558 121.909 108.0407 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.6016 125.3051 111.1446 -DE/DX = 0.0 ! ! A4 A(5,1,6) 114.6523 114.9544 109.7095 -DE/DX = 0.0 ! ! A5 A(5,1,11) 85.9027 4.8842 109.493 -DE/DX = 0.0 ! ! A6 A(6,1,11) 103.4285 112.6024 108.4878 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4707 125.6653 121.3404 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.9116 119.8193 119.3141 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2785 114.5154 119.3407 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.4724 125.6653 121.3404 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.2738 114.5154 119.3407 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9159 119.8193 119.3141 -DE/DX = 0.0 ! ! A13 A(3,4,9) 120.8193 123.1366 108.0407 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.9693 121.909 109.9311 -DE/DX = 0.0 ! ! A15 A(3,4,12) 101.5817 139.2899 111.1446 -DE/DX = 0.0 ! ! A16 A(9,4,10) 114.6525 114.9544 109.7095 -DE/DX = 0.0 ! ! A17 A(9,4,12) 85.9162 16.9274 108.4878 -DE/DX = 0.0 ! ! A18 A(10,4,12) 103.4264 98.575 109.493 -DE/DX = 0.0 ! ! A19 A(1,5,13) 49.9675 161.0345 58.7988 -DE/DX = 0.0 ! ! A20 A(4,9,12) 67.4865 157.4785 43.1328 -DE/DX = 0.0 ! ! A21 A(4,9,16) 83.7879 142.2483 62.3981 -DE/DX = 0.0 ! ! A22 A(1,11,12) 109.1432 104.0474 107.919 -DE/DX = 0.0 ! ! A23 A(1,11,13) 91.7344 71.4722 108.7311 -DE/DX = 0.0 ! ! A24 A(1,11,14) 91.0336 94.3184 111.0969 -DE/DX = 0.0 ! ! A25 A(12,11,13) 119.9883 120.2269 110.6053 -DE/DX = 0.0 ! ! A26 A(12,11,14) 119.7491 119.8865 109.224 -DE/DX = 0.0 ! ! A27 A(13,11,14) 115.163 119.8865 109.2587 -DE/DX = 0.0 ! ! A28 A(4,12,11) 109.142 91.9772 107.919 -DE/DX = 0.0 ! ! A29 A(4,12,15) 91.7661 94.4316 111.0969 -DE/DX = 0.0 ! ! A30 A(4,12,16) 91.0102 83.5978 108.7311 -DE/DX = 0.0 ! ! A31 A(9,12,11) 98.5524 86.5847 94.5156 -DE/DX = 0.0 ! ! A32 A(9,12,15) 117.6535 95.8342 139.3507 -DE/DX = 0.0 ! ! A33 A(11,12,15) 119.9743 119.8865 109.224 -DE/DX = 0.0 ! ! A34 A(11,12,16) 119.7596 120.2269 110.6053 -DE/DX = 0.0 ! ! A35 A(15,12,16) 115.1635 119.8865 109.2587 -DE/DX = 0.0 ! ! A36 A(5,13,11) 44.1679 90.5118 59.3184 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.3658 0.0 148.1243 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -160.0758 180.0 -32.6774 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -171.864 180.0 -92.1801 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -5.3056 0.0 87.0182 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -58.7881 -5.2941 26.7371 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) 107.7702 174.7059 -154.0646 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -106.9457 169.6385 -147.8569 -DE/DX = 0.0 ! ! D8 D(6,1,5,13) 97.0297 -10.3615 93.4691 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 50.491 35.3416 -53.7655 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -72.1813 152.9521 -173.7788 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 172.6044 -86.9346 65.948 -DE/DX = 0.0 ! ! D12 D(5,1,11,12) -70.1602 -29.8138 -175.4087 -DE/DX = 0.0 ! ! D13 D(5,1,11,13) 167.1675 87.7967 64.5779 -DE/DX = 0.0 ! ! D14 D(5,1,11,14) 51.9532 -152.09 -55.6952 -DE/DX = 0.0 ! ! D15 D(6,1,11,12) 175.4571 -149.5253 64.8831 -DE/DX = 0.0 ! ! D16 D(6,1,11,13) 52.7848 -31.9148 -55.1303 -DE/DX = 0.0 ! ! D17 D(6,1,11,14) -62.4295 88.1985 -175.4035 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) 0.0049 0.0 -13.2219 -DE/DX = 0.0 ! ! D19 D(1,2,3,8) 166.6521 180.0 167.58 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) -166.6357 180.0 167.58 -DE/DX = 0.0 ! ! D21 D(7,2,3,8) 0.0115 0.0 -11.6181 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) -33.3454 0.0 -92.1801 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 171.8754 180.0 148.1243 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 58.8101 -6.8038 26.7371 -DE/DX = 0.0 ! ! D25 D(8,3,4,9) 160.0908 180.0 87.0182 -DE/DX = 0.0 ! ! D26 D(8,3,4,10) 5.3116 0.0 -32.6774 -DE/DX = 0.0 ! ! D27 D(8,3,4,12) -107.7537 173.1962 -154.0646 -DE/DX = 0.0 ! ! D28 D(3,4,9,12) 101.0566 -164.6102 120.592 -DE/DX = 0.0 ! ! D29 D(3,4,9,16) 122.3291 174.4989 143.4807 -DE/DX = 0.0 ! ! D30 D(10,4,9,12) -102.9068 15.3898 -119.5727 -DE/DX = 0.0 ! ! D31 D(10,4,9,16) -81.6343 -5.5011 -96.684 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) -50.6188 35.3499 -53.7655 -DE/DX = 0.0 ! ! D33 D(3,4,12,15) 72.0517 -84.8323 65.948 -DE/DX = 0.0 ! ! D34 D(3,4,12,16) -172.7334 155.5495 -173.7788 -DE/DX = 0.0 ! ! D35 D(9,4,12,11) 70.0238 15.4295 64.8831 -DE/DX = 0.0 ! ! D36 D(9,4,12,15) -167.3058 -104.7527 -175.4035 -DE/DX = 0.0 ! ! D37 D(9,4,12,16) -52.0909 135.629 -55.1303 -DE/DX = 0.0 ! ! D38 D(10,4,12,11) -175.5903 -150.4874 -175.4087 -DE/DX = 0.0 ! ! D39 D(10,4,12,15) -52.9198 89.3304 -55.6952 -DE/DX = 0.0 ! ! D40 D(10,4,12,16) 62.2951 -30.2878 64.5779 -DE/DX = 0.0 ! ! D41 D(1,5,13,11) 162.4053 159.8314 42.7217 -DE/DX = 0.0 ! ! D42 D(4,9,12,11) -116.1227 -164.5518 -120.2079 -DE/DX = 0.0 ! ! D43 D(4,9,12,15) 14.3573 75.7341 6.5906 -DE/DX = 0.0 ! ! D44 D(1,11,12,4) 0.0728 -19.7513 68.8817 -DE/DX = 0.0 ! ! D45 D(1,11,12,15) -103.687 76.5073 -52.0084 -DE/DX = 0.0 ! ! D46 D(1,11,12,16) 102.7795 -103.4927 -172.2929 -DE/DX = 0.0 ! ! D47 D(13,11,12,4) 103.8005 -96.2586 -172.2929 -DE/DX = 0.0 ! ! D48 D(13,11,12,9) 128.9836 -94.7698 -146.7172 -DE/DX = 0.0 ! ! D49 D(13,11,12,15) 0.0407 0.0 66.8169 -DE/DX = 0.0 ! ! D50 D(13,11,12,16) -153.4928 180.0 -53.4676 -DE/DX = 0.0 ! ! D51 D(14,11,12,4) -102.6588 83.7414 -52.0084 -DE/DX = 0.0 ! ! D52 D(14,11,12,9) -77.4758 85.2302 -26.4327 -DE/DX = 0.0 ! ! D53 D(14,11,12,15) 153.5814 180.0 -172.8986 -DE/DX = 0.0 ! ! D54 D(14,11,12,16) 0.0479 0.0 66.8169 -DE/DX = 0.0 ! ! D55 D(12,11,13,5) -119.7878 94.1608 -143.5452 -DE/DX = 0.0 ! ! D56 D(14,11,13,5) 85.5148 -85.8392 96.1911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428331 1.412488 0.494115 2 6 0 1.293865 0.697137 -0.290747 3 6 0 1.293571 -0.697357 -0.290845 4 6 0 0.427647 -1.412517 0.493863 5 1 0 0.124131 1.044002 1.452382 6 1 0 0.357499 2.478436 0.380807 7 1 0 1.829196 1.206124 -1.071048 8 1 0 1.828859 -1.206375 -1.071132 9 1 0 0.123369 -1.043754 1.451990 10 1 0 0.356356 -2.478457 0.380687 11 6 0 -1.529780 0.688289 -0.229549 12 6 0 -1.529578 -0.687635 -0.230852 13 1 0 -1.424281 1.224386 -1.150462 14 1 0 -2.037541 1.220279 0.552842 15 1 0 -1.423253 -1.221729 -1.152832 16 1 0 -2.037786 -1.221428 0.550029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369994 0.000000 3 C 2.411690 1.394494 0.000000 4 C 2.825004 2.411759 1.370053 0.000000 5 H 1.070792 2.127697 2.727409 2.654311 0.000000 6 H 1.074292 2.121507 3.378315 3.893227 1.805640 7 H 2.110626 1.074484 2.125759 3.357166 3.049792 8 H 3.357070 2.125694 1.074468 2.110711 3.786611 9 H 2.653988 2.727251 2.127637 1.070785 2.087756 10 H 3.893263 3.378482 2.121708 1.074299 3.689197 11 C 2.209605 2.824322 3.145645 2.961119 2.385549 12 C 2.961334 3.145315 2.823803 2.209388 2.926874 13 H 2.484389 2.899210 3.437842 3.617554 3.033960 14 H 2.474049 3.476145 3.935155 3.607249 2.347993 15 H 3.616614 3.436272 2.898124 2.484720 3.783527 16 H 3.608653 3.935441 3.475581 2.473465 3.258880 6 7 8 9 10 6 H 0.000000 7 H 2.427458 0.000000 8 H 4.225028 2.412499 0.000000 9 H 3.688913 3.786492 3.049802 0.000000 10 H 4.956893 4.225272 2.427805 1.805643 0.000000 11 C 2.671888 3.501284 3.946957 2.925824 3.736064 12 C 3.736200 3.946341 3.500609 2.385584 2.671661 13 H 2.663112 3.254497 4.061750 3.783178 4.384761 14 H 2.710863 4.193909 4.845100 3.256354 4.409198 15 H 4.383418 4.059505 3.253174 3.034603 2.664217 16 H 4.410785 4.845044 4.192772 2.348552 2.709376 11 12 13 14 15 11 C 0.000000 12 C 1.375924 0.000000 13 H 1.070800 2.124287 0.000000 14 H 1.073764 2.124226 1.810345 0.000000 15 H 2.124139 1.070799 2.446117 3.041394 0.000000 16 H 2.124342 1.073772 3.041392 2.441709 1.810356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428201 1.412545 0.493821 2 6 0 1.293856 0.697024 -0.290752 3 6 0 1.293612 -0.697470 -0.290491 4 6 0 0.427619 -1.412459 0.494297 5 1 0 0.123898 1.044296 1.452146 6 1 0 0.357344 2.478462 0.380229 7 1 0 1.829262 1.205829 -1.071120 8 1 0 1.829013 -1.206670 -1.070582 9 1 0 0.123212 -1.043460 1.452293 10 1 0 0.356381 -2.478430 0.381388 11 6 0 -1.529797 0.688089 -0.229894 12 6 0 -1.529544 -0.687835 -0.230842 13 1 0 -1.424205 1.223953 -1.150932 14 1 0 -2.037672 1.220262 0.552299 15 1 0 -1.423088 -1.222163 -1.152671 16 1 0 -2.037828 -1.221446 0.550115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452514 3.6242573 2.3545925 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16237 -11.16213 -11.15596 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01488 -0.97893 -0.84875 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67579 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17294 0.26625 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32851 0.33400 0.33553 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44669 0.49572 0.53394 Alpha virt. eigenvalues -- 0.60225 0.66366 0.83947 0.88185 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00367 1.00718 1.02725 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08635 1.10664 1.12710 1.18704 Alpha virt. eigenvalues -- 1.20794 1.30190 1.31990 1.32445 1.33316 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39957 1.42612 1.44080 Alpha virt. eigenvalues -- 1.47232 1.52604 1.57274 1.63111 1.67556 Alpha virt. eigenvalues -- 1.78619 1.88043 1.92908 2.21315 2.29893 Alpha virt. eigenvalues -- 2.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308000 0.464809 -0.101943 -0.029679 0.400314 0.391037 2 C 0.464809 5.237716 0.426779 -0.101917 -0.053636 -0.046118 3 C -0.101943 0.426779 5.237730 0.464812 0.000359 0.003348 4 C -0.029679 -0.101917 0.464812 5.308045 -0.000047 0.000194 5 H 0.400314 -0.053636 0.000359 -0.000047 0.464844 -0.024171 6 H 0.391037 -0.046118 0.003348 0.000194 -0.024171 0.470338 7 H -0.039003 0.406086 -0.038905 0.002418 0.001903 -0.002547 8 H 0.002420 -0.038910 0.406076 -0.038993 0.000042 -0.000044 9 H -0.000045 0.000360 -0.053652 0.400317 0.004265 -0.000035 10 H 0.000195 0.003346 -0.046089 0.391025 -0.000035 -0.000001 11 C 0.057169 -0.028680 -0.023486 -0.016168 -0.018149 -0.005133 12 C -0.016148 -0.023505 -0.028723 0.057178 -0.004672 0.000407 13 H -0.010073 -0.003438 0.000716 0.000842 0.000590 -0.000223 14 H -0.010755 0.000493 0.000116 0.001089 -0.001609 -0.000034 15 H 0.000841 0.000719 -0.003438 -0.010067 0.000012 -0.000011 16 H 0.001089 0.000116 0.000490 -0.010782 0.000159 -0.000009 7 8 9 10 11 12 1 C -0.039003 0.002420 -0.000045 0.000195 0.057169 -0.016148 2 C 0.406086 -0.038910 0.000360 0.003346 -0.028680 -0.023505 3 C -0.038905 0.406076 -0.053652 -0.046089 -0.023486 -0.028723 4 C 0.002418 -0.038993 0.400317 0.391025 -0.016168 0.057178 5 H 0.001903 0.000042 0.004265 -0.000035 -0.018149 -0.004672 6 H -0.002547 -0.000044 -0.000035 -0.000001 -0.005133 0.000407 7 H 0.451170 -0.001632 0.000042 -0.000044 0.000679 -0.000030 8 H -0.001632 0.451170 0.001903 -0.002544 -0.000029 0.000679 9 H 0.000042 0.001903 0.464870 -0.024170 -0.004683 -0.018159 10 H -0.000044 -0.002544 -0.024170 0.470299 0.000408 -0.005137 11 C 0.000679 -0.000029 -0.004683 0.000408 5.343562 0.439465 12 C -0.000030 0.000679 -0.018159 -0.005137 0.439465 5.343562 13 H 0.000067 0.000006 0.000012 -0.000011 0.396630 -0.046122 14 H -0.000006 0.000001 0.000161 -0.000009 0.392391 -0.049511 15 H 0.000006 0.000068 0.000592 -0.000222 -0.046143 0.396607 16 H 0.000001 -0.000007 -0.001612 -0.000034 -0.049482 0.392401 13 14 15 16 1 C -0.010073 -0.010755 0.000841 0.001089 2 C -0.003438 0.000493 0.000719 0.000116 3 C 0.000716 0.000116 -0.003438 0.000490 4 C 0.000842 0.001089 -0.010067 -0.010782 5 H 0.000590 -0.001609 0.000012 0.000159 6 H -0.000223 -0.000034 -0.000011 -0.000009 7 H 0.000067 -0.000006 0.000006 0.000001 8 H 0.000006 0.000001 0.000068 -0.000007 9 H 0.000012 0.000161 0.000592 -0.001612 10 H -0.000011 -0.000009 -0.000222 -0.000034 11 C 0.396630 0.392391 -0.046143 -0.049482 12 C -0.046122 -0.049511 0.396607 0.392401 13 H 0.461695 -0.024583 -0.002516 0.002161 14 H -0.024583 0.478642 0.002165 -0.002414 15 H -0.002516 0.002165 0.461748 -0.024576 16 H 0.002161 -0.002414 -0.024576 0.478551 Mulliken charges: 1 1 C -0.418227 2 C -0.244223 3 C -0.244192 4 C -0.418267 5 H 0.229830 6 H 0.213000 7 H 0.219795 8 H 0.219795 9 H 0.229835 10 H 0.213024 11 C -0.438350 12 C -0.438294 13 H 0.224247 14 H 0.213864 15 H 0.224216 16 H 0.213947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024603 2 C -0.024428 3 C -0.024398 4 C 0.024592 11 C -0.000238 12 C -0.000131 Electronic spatial extent (au): = 597.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= -0.0004 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4388 YY= -35.8784 ZZ= -37.4494 XY= 0.0013 XZ= -3.1320 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7105 ZZ= 1.1394 XY= 0.0013 XZ= -3.1320 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5936 YYY= -0.0019 ZZZ= 0.4239 XYY= -1.5841 XXY= -0.0039 XXZ= -2.4901 XZZ= -1.1413 YZZ= 0.0023 YYZ= -1.1564 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1438 YYYY= -301.8730 ZZZZ= -99.5539 XXXY= 0.0083 XXXZ= -20.6227 YYYX= 0.0063 YYYZ= -0.0146 ZZZX= -4.3677 ZZZY= 0.0065 XXYY= -119.1860 XXZZ= -80.2032 YYZZ= -69.6710 XXYZ= -0.0028 YYXZ= -5.4952 ZZXY= -0.0022 N-N= 2.275539378444D+02 E-N=-9.934079795958D+02 KE= 2.311838141010D+02 1|1| IMPERIAL COLLEGE-CHWS-113|FTS|RHF|3-21G|C6H10|PB1611|14-Feb-2014| 0||# opt=(qst3,noeigen) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.4283312258,1.4124876577,0.4941152688|C,1.2938648506,0. 697136689,-0.2907473263|C,1.2935711414,-0.6973569374,-0.290844931|C,0. 4276468586,-1.4125166402,0.4938627453|H,0.1241305118,1.0440020756,1.45 23819189|H,0.3574992293,2.4784363142,0.380806594|H,1.8291955149,1.2061 237592,-1.0710482975|H,1.8288592409,-1.2063748676,-1.0711324206|H,0.12 33686018,-1.0437539118,1.4519904732|H,0.3563563159,-2.4784566055,0.380 6873156|C,-1.529780238,0.6882886654,-0.2295491622|C,-1.5295781377,-0.6 876345956,-0.230851902|H,-1.4242807511,1.2243863058,-1.1504622066|H,-2 .0375413465,1.2202785924,0.5528416468|H,-1.4232526505,-1.2217291129,-1 .1528323587|H,-2.0377863672,-1.2214283882,0.5500286423||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6032085|RMSD=6.715e-009|RMSF=1.491e-005|D ipole=-0.225067,-0.0001659,0.0253945|Quadrupole=-2.862905,2.0151916,0. 8477134,0.00172,-2.3281343,-0.0000946|PG=C01 [X(C6H10)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 11:20:32 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4283312258,1.4124876577,0.4941152688 C,0,1.2938648506,0.697136689,-0.2907473263 C,0,1.2935711414,-0.6973569374,-0.290844931 C,0,0.4276468586,-1.4125166402,0.4938627453 H,0,0.1241305118,1.0440020756,1.4523819189 H,0,0.3574992293,2.4784363142,0.380806594 H,0,1.8291955149,1.2061237592,-1.0710482975 H,0,1.8288592409,-1.2063748676,-1.0711324206 H,0,0.1233686018,-1.0437539118,1.4519904732 H,0,0.3563563159,-2.4784566055,0.3806873156 C,0,-1.529780238,0.6882886654,-0.2295491622 C,0,-1.5295781377,-0.6876345956,-0.230851902 H,0,-1.4242807511,1.2243863058,-1.1504622066 H,0,-2.0375413465,1.2202785924,0.5528416468 H,0,-1.4232526505,-1.2217291129,-1.1528323587 H,0,-2.0377863672,-1.2214283882,0.5500286423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3945 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.2094 calculate D2E/DX2 analytically ! ! R12 R(5,13) 3.034 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.3856 calculate D2E/DX2 analytically ! ! R14 R(9,16) 2.3486 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0708 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8296 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9558 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.6016 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.6523 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 85.9027 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 103.4285 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4707 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.9116 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2785 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.4724 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.2738 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.9159 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 120.8193 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.9693 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 101.5817 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 114.6525 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 85.9162 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 103.4264 calculate D2E/DX2 analytically ! ! A19 A(1,5,13) 49.9675 calculate D2E/DX2 analytically ! ! A20 A(4,9,12) 67.4865 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 83.7879 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 109.1432 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 91.7344 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 91.0336 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 119.9883 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 119.7491 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 115.163 calculate D2E/DX2 analytically ! ! A28 A(4,12,11) 109.142 calculate D2E/DX2 analytically ! ! A29 A(4,12,15) 91.7661 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 91.0102 calculate D2E/DX2 analytically ! ! A31 A(9,12,11) 98.5524 calculate D2E/DX2 analytically ! ! A32 A(9,12,15) 117.6535 calculate D2E/DX2 analytically ! ! A33 A(11,12,15) 119.9743 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 119.7596 calculate D2E/DX2 analytically ! ! A35 A(15,12,16) 115.1635 calculate D2E/DX2 analytically ! ! A36 A(5,13,11) 44.1679 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 33.3658 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -160.0758 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -171.864 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -5.3056 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -58.7881 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) 107.7702 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -106.9457 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,13) 97.0297 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 50.491 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -72.1813 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 172.6044 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) -70.1602 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) 167.1675 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,14) 51.9532 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,12) 175.4571 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,13) 52.7848 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,14) -62.4295 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,4) 0.0049 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,8) 166.6521 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,4) -166.6357 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,8) 0.0115 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,9) -33.3454 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 171.8754 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 58.8101 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,9) 160.0908 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,10) 5.3116 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,12) -107.7537 calculate D2E/DX2 analytically ! ! D28 D(3,4,9,12) 101.0566 calculate D2E/DX2 analytically ! ! D29 D(3,4,9,16) 122.3291 calculate D2E/DX2 analytically ! ! D30 D(10,4,9,12) -102.9068 calculate D2E/DX2 analytically ! ! D31 D(10,4,9,16) -81.6343 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,11) -50.6188 calculate D2E/DX2 analytically ! ! D33 D(3,4,12,15) 72.0517 calculate D2E/DX2 analytically ! ! D34 D(3,4,12,16) -172.7334 calculate D2E/DX2 analytically ! ! D35 D(9,4,12,11) 70.0238 calculate D2E/DX2 analytically ! ! D36 D(9,4,12,15) -167.3058 calculate D2E/DX2 analytically ! ! D37 D(9,4,12,16) -52.0909 calculate D2E/DX2 analytically ! ! D38 D(10,4,12,11) -175.5903 calculate D2E/DX2 analytically ! ! D39 D(10,4,12,15) -52.9198 calculate D2E/DX2 analytically ! ! D40 D(10,4,12,16) 62.2951 calculate D2E/DX2 analytically ! ! D41 D(1,5,13,11) 162.4053 calculate D2E/DX2 analytically ! ! D42 D(4,9,12,11) -116.1227 calculate D2E/DX2 analytically ! ! D43 D(4,9,12,15) 14.3573 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,4) 0.0728 calculate D2E/DX2 analytically ! ! D45 D(1,11,12,15) -103.687 calculate D2E/DX2 analytically ! ! D46 D(1,11,12,16) 102.7795 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,4) 103.8005 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,9) 128.9836 calculate D2E/DX2 analytically ! ! D49 D(13,11,12,15) 0.0407 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,16) -153.4928 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,4) -102.6588 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,9) -77.4758 calculate D2E/DX2 analytically ! ! D53 D(14,11,12,15) 153.5814 calculate D2E/DX2 analytically ! ! D54 D(14,11,12,16) 0.0479 calculate D2E/DX2 analytically ! ! D55 D(12,11,13,5) -119.7878 calculate D2E/DX2 analytically ! ! D56 D(14,11,13,5) 85.5148 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 0.428331 1.412488 0.494115 2 6 0 1.293865 0.697137 -0.290747 3 6 0 1.293571 -0.697357 -0.290845 4 6 0 0.427647 -1.412517 0.493863 5 1 0 0.124131 1.044002 1.452382 6 1 0 0.357499 2.478436 0.380807 7 1 0 1.829196 1.206124 -1.071048 8 1 0 1.828859 -1.206375 -1.071132 9 1 0 0.123369 -1.043754 1.451990 10 1 0 0.356356 -2.478457 0.380687 11 6 0 -1.529780 0.688289 -0.229549 12 6 0 -1.529578 -0.687635 -0.230852 13 1 0 -1.424281 1.224386 -1.150462 14 1 0 -2.037541 1.220279 0.552842 15 1 0 -1.423253 -1.221729 -1.152832 16 1 0 -2.037786 -1.221428 0.550029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369994 0.000000 3 C 2.411690 1.394494 0.000000 4 C 2.825004 2.411759 1.370053 0.000000 5 H 1.070792 2.127697 2.727409 2.654311 0.000000 6 H 1.074292 2.121507 3.378315 3.893227 1.805640 7 H 2.110626 1.074484 2.125759 3.357166 3.049792 8 H 3.357070 2.125694 1.074468 2.110711 3.786611 9 H 2.653988 2.727251 2.127637 1.070785 2.087756 10 H 3.893263 3.378482 2.121708 1.074299 3.689197 11 C 2.209605 2.824322 3.145645 2.961119 2.385549 12 C 2.961334 3.145315 2.823803 2.209388 2.926874 13 H 2.484389 2.899210 3.437842 3.617554 3.033960 14 H 2.474049 3.476145 3.935155 3.607249 2.347993 15 H 3.616614 3.436272 2.898124 2.484720 3.783527 16 H 3.608653 3.935441 3.475581 2.473465 3.258880 6 7 8 9 10 6 H 0.000000 7 H 2.427458 0.000000 8 H 4.225028 2.412499 0.000000 9 H 3.688913 3.786492 3.049802 0.000000 10 H 4.956893 4.225272 2.427805 1.805643 0.000000 11 C 2.671888 3.501284 3.946957 2.925824 3.736064 12 C 3.736200 3.946341 3.500609 2.385584 2.671661 13 H 2.663112 3.254497 4.061750 3.783178 4.384761 14 H 2.710863 4.193909 4.845100 3.256354 4.409198 15 H 4.383418 4.059505 3.253174 3.034603 2.664217 16 H 4.410785 4.845044 4.192772 2.348552 2.709376 11 12 13 14 15 11 C 0.000000 12 C 1.375924 0.000000 13 H 1.070800 2.124287 0.000000 14 H 1.073764 2.124226 1.810345 0.000000 15 H 2.124139 1.070799 2.446117 3.041394 0.000000 16 H 2.124342 1.073772 3.041392 2.441709 1.810356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428201 1.412545 0.493821 2 6 0 1.293856 0.697024 -0.290752 3 6 0 1.293612 -0.697470 -0.290491 4 6 0 0.427619 -1.412459 0.494297 5 1 0 0.123898 1.044296 1.452146 6 1 0 0.357344 2.478462 0.380229 7 1 0 1.829262 1.205829 -1.071120 8 1 0 1.829013 -1.206670 -1.070582 9 1 0 0.123212 -1.043460 1.452293 10 1 0 0.356381 -2.478430 0.381388 11 6 0 -1.529797 0.688089 -0.229894 12 6 0 -1.529544 -0.687835 -0.230842 13 1 0 -1.424205 1.223953 -1.150932 14 1 0 -2.037672 1.220262 0.552299 15 1 0 -1.423088 -1.222163 -1.152671 16 1 0 -2.037828 -1.221446 0.550115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452514 3.6242573 2.3545925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5539378444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\QST3_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208511 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0018 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 canonical form, NReq=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.55D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-09 1.33D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-10 2.59D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.26D-12 4.30D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.75D-14 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 32 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= 1.60D+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 canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 7.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.59D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17188 -11.17141 -11.16237 -11.16213 -11.15596 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01488 -0.97893 -0.84875 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67579 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17294 0.26625 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32851 0.33400 0.33553 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44669 0.49572 0.53394 Alpha virt. eigenvalues -- 0.60225 0.66366 0.83947 0.88185 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00367 1.00718 1.02725 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08635 1.10664 1.12710 1.18704 Alpha virt. eigenvalues -- 1.20794 1.30190 1.31990 1.32445 1.33316 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39957 1.42612 1.44080 Alpha virt. eigenvalues -- 1.47232 1.52604 1.57274 1.63111 1.67556 Alpha virt. eigenvalues -- 1.78619 1.88043 1.92908 2.21315 2.29893 Alpha virt. eigenvalues -- 2.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308000 0.464809 -0.101943 -0.029679 0.400314 0.391037 2 C 0.464809 5.237716 0.426779 -0.101917 -0.053636 -0.046118 3 C -0.101943 0.426779 5.237730 0.464812 0.000359 0.003348 4 C -0.029679 -0.101917 0.464812 5.308045 -0.000047 0.000194 5 H 0.400314 -0.053636 0.000359 -0.000047 0.464844 -0.024171 6 H 0.391037 -0.046118 0.003348 0.000194 -0.024171 0.470338 7 H -0.039003 0.406086 -0.038905 0.002418 0.001903 -0.002547 8 H 0.002420 -0.038910 0.406076 -0.038993 0.000042 -0.000044 9 H -0.000045 0.000360 -0.053652 0.400317 0.004265 -0.000035 10 H 0.000195 0.003346 -0.046089 0.391025 -0.000035 -0.000001 11 C 0.057169 -0.028680 -0.023486 -0.016168 -0.018149 -0.005133 12 C -0.016148 -0.023505 -0.028723 0.057178 -0.004672 0.000407 13 H -0.010073 -0.003438 0.000716 0.000842 0.000590 -0.000223 14 H -0.010755 0.000493 0.000116 0.001089 -0.001609 -0.000034 15 H 0.000841 0.000719 -0.003438 -0.010067 0.000012 -0.000011 16 H 0.001089 0.000116 0.000490 -0.010782 0.000159 -0.000009 7 8 9 10 11 12 1 C -0.039003 0.002420 -0.000045 0.000195 0.057169 -0.016148 2 C 0.406086 -0.038910 0.000360 0.003346 -0.028680 -0.023505 3 C -0.038905 0.406076 -0.053652 -0.046089 -0.023486 -0.028723 4 C 0.002418 -0.038993 0.400317 0.391025 -0.016168 0.057178 5 H 0.001903 0.000042 0.004265 -0.000035 -0.018149 -0.004672 6 H -0.002547 -0.000044 -0.000035 -0.000001 -0.005133 0.000407 7 H 0.451170 -0.001632 0.000042 -0.000044 0.000679 -0.000030 8 H -0.001632 0.451170 0.001903 -0.002544 -0.000029 0.000679 9 H 0.000042 0.001903 0.464870 -0.024170 -0.004683 -0.018159 10 H -0.000044 -0.002544 -0.024170 0.470299 0.000408 -0.005137 11 C 0.000679 -0.000029 -0.004683 0.000408 5.343562 0.439465 12 C -0.000030 0.000679 -0.018159 -0.005137 0.439465 5.343562 13 H 0.000067 0.000006 0.000012 -0.000011 0.396630 -0.046122 14 H -0.000006 0.000001 0.000161 -0.000009 0.392391 -0.049511 15 H 0.000006 0.000068 0.000592 -0.000222 -0.046143 0.396607 16 H 0.000001 -0.000007 -0.001612 -0.000034 -0.049482 0.392401 13 14 15 16 1 C -0.010073 -0.010755 0.000841 0.001089 2 C -0.003438 0.000493 0.000719 0.000116 3 C 0.000716 0.000116 -0.003438 0.000490 4 C 0.000842 0.001089 -0.010067 -0.010782 5 H 0.000590 -0.001609 0.000012 0.000159 6 H -0.000223 -0.000034 -0.000011 -0.000009 7 H 0.000067 -0.000006 0.000006 0.000001 8 H 0.000006 0.000001 0.000068 -0.000007 9 H 0.000012 0.000161 0.000592 -0.001612 10 H -0.000011 -0.000009 -0.000222 -0.000034 11 C 0.396630 0.392391 -0.046143 -0.049482 12 C -0.046122 -0.049511 0.396607 0.392401 13 H 0.461695 -0.024583 -0.002516 0.002161 14 H -0.024583 0.478642 0.002165 -0.002414 15 H -0.002516 0.002165 0.461748 -0.024576 16 H 0.002161 -0.002414 -0.024576 0.478551 Mulliken charges: 1 1 C -0.418227 2 C -0.244223 3 C -0.244192 4 C -0.418267 5 H 0.229830 6 H 0.213000 7 H 0.219795 8 H 0.219795 9 H 0.229835 10 H 0.213024 11 C -0.438350 12 C -0.438294 13 H 0.224247 14 H 0.213864 15 H 0.224216 16 H 0.213947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024603 2 C -0.024428 3 C -0.024398 4 C 0.024592 11 C -0.000238 12 C -0.000131 APT charges: 1 1 C 0.065804 2 C -0.109175 3 C -0.109170 4 C 0.065732 5 H 0.012582 6 H 0.016374 7 H 0.029490 8 H 0.029488 9 H 0.012535 10 H 0.016434 11 C -0.048169 12 C -0.047963 13 H 0.009170 14 H 0.023843 15 H 0.009049 16 H 0.023975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094761 2 C -0.079684 3 C -0.079682 4 C 0.094701 11 C -0.015156 12 C -0.014939 Electronic spatial extent (au): = 597.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= -0.0004 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4388 YY= -35.8784 ZZ= -37.4494 XY= 0.0013 XZ= -3.1320 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7105 ZZ= 1.1394 XY= 0.0013 XZ= -3.1320 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5936 YYY= -0.0019 ZZZ= 0.4239 XYY= -1.5841 XXY= -0.0039 XXZ= -2.4901 XZZ= -1.1413 YZZ= 0.0023 YYZ= -1.1564 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1438 YYYY= -301.8730 ZZZZ= -99.5539 XXXY= 0.0083 XXXZ= -20.6227 YYYX= 0.0063 YYYZ= -0.0146 ZZZX= -4.3677 ZZZY= 0.0065 XXYY= -119.1860 XXZZ= -80.2032 YYZZ= -69.6710 XXYZ= -0.0028 YYXZ= -5.4952 ZZXY= -0.0022 N-N= 2.275539378444D+02 E-N=-9.934079795912D+02 KE= 2.311838141062D+02 Exact polarizability: 65.867 -0.001 73.839 -7.845 0.000 45.331 Approx polarizability: 63.464 -0.003 72.915 -9.114 0.002 42.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.4885 -2.5430 -0.0013 -0.0010 -0.0010 3.8695 Low frequencies --- 5.1205 166.6613 284.4082 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8820525 2.3411586 1.2187226 Diagonal vibrational hyperpolarizability: -62.9364180 0.0123425 4.2591154 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 -- -818.4885 166.6612 284.4082 Red. masses -- 7.0066 2.0104 4.4042 Frc consts -- 2.7656 0.0329 0.2099 IR Inten -- 9.3111 0.6928 1.1433 Raman Activ -- 185.8951 0.1521 5.9199 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 4 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 5 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 6 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 7 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 9 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 10 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 11 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 12 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 13 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 14 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 15 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 16 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 4 5 6 A A A Frequencies -- 324.4804 426.9273 476.4846 Red. masses -- 2.7559 2.5598 2.6359 Frc consts -- 0.1710 0.2749 0.3526 IR Inten -- 0.5650 0.2497 2.9919 Raman Activ -- 10.2398 8.2713 7.0820 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 3 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 4 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 5 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 6 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 7 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 9 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 10 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 12 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 13 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 14 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 15 1 -0.27 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 16 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 7 8 9 A A A Frequencies -- 567.5129 668.8599 730.7419 Red. masses -- 2.6459 2.0083 1.1031 Frc consts -- 0.5021 0.5294 0.3470 IR Inten -- 0.5512 0.2287 4.1008 Raman Activ -- 6.5106 1.1974 15.1519 Depolar (P) -- 0.7500 0.7500 0.5991 Depolar (U) -- 0.8571 0.8571 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 5 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 6 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 7 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 10 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 11 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 12 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 13 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 14 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 15 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 16 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 10 11 12 A A A Frequencies -- 789.5856 867.8504 896.4357 Red. masses -- 1.2068 1.2976 1.4426 Frc consts -- 0.4433 0.5758 0.6830 IR Inten -- 45.8209 0.7181 1.1332 Raman Activ -- 9.6587 107.6319 4.5564 Depolar (P) -- 0.6669 0.2147 0.7500 Depolar (U) -- 0.8002 0.3536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 2 6 -0.06 -0.01 -0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 3 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 5 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 6 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 7 1 0.37 0.04 0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 8 1 0.37 -0.04 0.28 -0.04 0.04 -0.07 0.09 -0.01 0.12 9 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.13 -0.18 10 1 0.36 -0.11 0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 11 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 12 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 13 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.01 -0.02 -0.03 14 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 15 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 16 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 13 14 15 A A A Frequencies -- 966.5245 1045.2071 1090.3290 Red. masses -- 1.0262 1.7386 1.2143 Frc consts -- 0.5648 1.1191 0.8505 IR Inten -- 0.4611 16.8273 18.8260 Raman Activ -- 7.3669 11.3228 6.4936 Depolar (P) -- 0.6251 0.0494 0.1019 Depolar (U) -- 0.7693 0.0942 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 6 0.00 0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 5 1 0.04 0.01 0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 6 1 0.06 0.01 0.02 -0.33 0.15 0.42 0.38 0.03 0.18 7 1 -0.02 -0.01 -0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 8 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 0.04 -0.01 0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 10 1 0.06 -0.01 0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 11 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.02 12 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 13 1 -0.09 -0.42 -0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 14 1 0.18 0.43 -0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 15 1 -0.09 0.42 -0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 16 1 0.18 -0.43 -0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 16 17 18 A A A Frequencies -- 1097.9428 1115.9943 1145.9379 Red. masses -- 1.1649 1.1515 1.2006 Frc consts -- 0.8274 0.8449 0.9289 IR Inten -- 15.9685 0.6247 12.5499 Raman Activ -- 1.8860 0.4141 0.8688 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 0.02 2 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 3 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 4 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 5 1 0.30 0.07 0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 6 1 0.27 0.04 0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 7 1 0.03 -0.04 -0.02 0.20 0.02 0.14 0.43 0.09 0.34 8 1 -0.03 -0.04 0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 9 1 -0.30 0.07 -0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 10 1 -0.27 0.04 -0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 11 6 0.05 0.01 0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 12 6 -0.05 0.01 -0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 13 1 -0.12 -0.11 -0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 14 1 -0.44 -0.08 -0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 15 1 0.12 -0.11 0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 16 1 0.44 -0.08 0.21 0.28 0.07 0.16 -0.08 -0.02 -0.04 19 20 21 A A A Frequencies -- 1176.3178 1176.6047 1213.2982 Red. masses -- 1.3092 1.1850 1.4723 Frc consts -- 1.0674 0.9665 1.2770 IR Inten -- 1.4733 58.3962 1.0236 Raman Activ -- 0.7717 1.2760 12.8687 Depolar (P) -- 0.7407 0.5411 0.1319 Depolar (U) -- 0.8510 0.7022 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.04 0.04 -0.01 0.04 -0.07 0.01 0.04 2 6 -0.01 -0.01 -0.02 0.01 0.02 -0.02 0.07 0.08 -0.05 3 6 0.01 -0.02 0.01 0.00 -0.01 -0.03 0.07 -0.08 -0.05 4 6 -0.05 0.02 -0.03 0.06 0.00 0.05 -0.07 -0.01 0.04 5 1 -0.45 -0.08 -0.17 -0.37 0.04 -0.08 -0.17 0.26 0.11 6 1 -0.30 -0.03 -0.13 -0.09 -0.04 -0.16 0.28 0.04 -0.01 7 1 -0.03 -0.01 -0.03 -0.05 0.14 0.02 -0.17 0.46 0.02 8 1 0.02 -0.05 0.04 -0.05 -0.14 0.01 -0.17 -0.46 0.02 9 1 0.32 -0.09 0.14 -0.48 -0.01 -0.13 -0.17 -0.26 0.11 10 1 0.26 -0.02 0.07 -0.17 0.05 -0.18 0.28 -0.04 -0.01 11 6 0.08 0.02 0.03 0.04 -0.01 0.02 -0.02 0.01 -0.01 12 6 -0.07 0.02 -0.03 0.06 0.01 0.03 -0.02 -0.01 -0.01 13 1 -0.30 -0.10 -0.09 -0.27 -0.13 -0.09 0.12 0.06 0.05 14 1 -0.36 -0.12 -0.15 -0.23 -0.09 -0.10 0.14 0.06 0.06 15 1 0.21 -0.05 0.05 -0.34 0.15 -0.11 0.12 -0.06 0.05 16 1 0.27 -0.09 0.11 -0.32 0.12 -0.13 0.14 -0.06 0.06 22 23 24 A A A Frequencies -- 1230.9092 1349.7327 1387.0442 Red. masses -- 1.5183 1.8539 1.5026 Frc consts -- 1.3554 1.9899 1.7033 IR Inten -- 0.4107 0.6851 0.0016 Raman Activ -- 5.5555 41.4044 1.6336 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 2 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 3 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 4 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 5 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 6 1 -0.39 0.13 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 7 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 8 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 9 1 -0.21 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 10 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 11 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 12 6 0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 14 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 15 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.12 16 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 25 26 27 A A A Frequencies -- 1401.3758 1438.6139 1597.4517 Red. masses -- 1.4784 1.5601 1.2300 Frc consts -- 1.7106 1.9024 1.8494 IR Inten -- 0.0238 0.4902 2.9578 Raman Activ -- 4.8431 5.4996 5.3709 Depolar (P) -- 0.7500 0.3033 0.7500 Depolar (U) -- 0.8571 0.4654 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 0.04 0.01 -0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 4 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 5 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 6 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 7 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 8 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 0.21 0.21 -0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 10 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 11 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 12 6 0.03 0.00 -0.08 0.01 -0.09 0.00 0.00 0.00 0.00 13 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 14 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 15 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 16 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1633.1550 1634.0596 1690.4377 Red. masses -- 1.1065 1.8255 1.2487 Frc consts -- 1.7388 2.8719 2.1023 IR Inten -- 2.7743 7.5437 3.6960 Raman Activ -- 4.4667 11.7960 12.2593 Depolar (P) -- 0.7500 0.4575 0.5180 Depolar (U) -- 0.8571 0.6278 0.6825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.02 0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.02 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 5 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 6 1 0.01 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 7 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 8 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 9 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 10 1 -0.01 0.00 0.00 0.26 0.06 -0.33 0.13 0.00 -0.31 11 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 12 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 13 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 0.17 -0.26 -0.18 14 1 0.01 -0.38 0.30 -0.05 0.15 -0.14 0.02 -0.25 0.25 15 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 0.17 0.26 -0.18 16 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 0.02 0.25 0.25 31 32 33 A A A Frequencies -- 1724.7584 1736.3020 3315.6086 Red. masses -- 1.8388 2.0129 1.0595 Frc consts -- 3.2229 3.5754 6.8625 IR Inten -- 2.7576 2.7257 1.9042 Raman Activ -- 16.6150 9.1955 7.4226 Depolar (P) -- 0.7301 0.7500 0.7500 Depolar (U) -- 0.8440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 2 6 -0.04 0.11 0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 3 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 4 6 0.05 0.07 -0.06 -0.08 -0.08 0.09 -0.01 -0.02 0.01 5 1 -0.07 0.38 0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 6 1 -0.10 -0.05 0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 7 1 0.07 -0.12 -0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 8 1 0.08 0.12 -0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 9 1 -0.07 -0.39 0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 10 1 -0.10 0.05 0.26 0.16 -0.07 -0.34 0.02 0.30 0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 13 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 14 1 -0.04 -0.22 0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 15 1 0.11 0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 16 1 -0.04 0.22 0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 34 35 36 A A A Frequencies -- 3319.2143 3323.5166 3331.6874 Red. masses -- 1.0706 1.0626 1.0705 Frc consts -- 6.9496 6.9156 7.0008 IR Inten -- 0.8346 11.0998 32.0890 Raman Activ -- 73.5298 77.0784 8.0273 Depolar (P) -- 0.7500 0.5744 0.7499 Depolar (U) -- 0.8571 0.7297 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 5 1 -0.02 -0.02 0.05 -0.10 -0.12 0.29 -0.11 -0.13 0.31 6 1 -0.01 0.21 -0.03 -0.04 0.53 -0.07 -0.03 0.46 -0.06 7 1 -0.26 -0.24 0.38 -0.13 -0.12 0.19 0.18 0.17 -0.26 8 1 0.26 -0.24 -0.37 -0.13 0.12 0.19 -0.18 0.17 0.26 9 1 0.02 -0.02 -0.04 -0.10 0.13 0.29 0.11 -0.13 -0.31 10 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 11 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 14 1 -0.16 0.17 0.27 0.07 -0.07 -0.11 -0.06 0.07 0.10 15 1 -0.03 0.11 0.20 -0.01 0.04 0.08 -0.01 0.05 0.10 16 1 0.17 0.18 -0.27 0.06 0.07 -0.11 0.07 0.07 -0.11 37 38 39 A A A Frequencies -- 3334.7621 3348.0484 3395.5087 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9805 7.1994 7.5506 IR Inten -- 12.9226 14.2334 0.4511 Raman Activ -- 127.8262 227.5268 57.8699 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 0.02 -0.02 2 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 0.02 0.02 5 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 -0.06 -0.06 0.17 6 1 -0.01 0.13 -0.02 0.01 -0.19 0.02 0.01 -0.14 0.01 7 1 -0.06 -0.06 0.09 -0.31 -0.30 0.46 -0.02 -0.02 0.02 8 1 -0.06 0.06 0.09 -0.32 0.30 0.46 0.02 -0.02 -0.02 9 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 0.06 -0.06 -0.16 10 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 -0.01 -0.14 -0.01 11 6 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 12 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 13 1 0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 0.29 -0.49 14 1 -0.26 0.27 0.41 0.02 -0.02 -0.04 0.16 -0.17 -0.25 15 1 0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 0.29 0.49 16 1 -0.26 -0.27 0.41 0.02 0.03 -0.04 -0.16 -0.17 0.25 40 41 42 A A A Frequencies -- 3408.3008 3408.9474 3425.4737 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6123 7.6129 7.7082 IR Inten -- 12.8747 4.7807 20.2443 Raman Activ -- 14.1987 80.8362 37.7576 Depolar (P) -- 0.7499 0.7160 0.6933 Depolar (U) -- 0.8570 0.8345 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.05 0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.04 0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 5 1 -0.17 -0.20 0.50 -0.17 -0.19 0.49 0.04 0.05 -0.12 6 1 0.03 -0.36 0.03 0.03 -0.36 0.04 -0.01 0.08 -0.01 7 1 -0.04 -0.04 0.06 -0.05 -0.05 0.07 0.01 0.01 -0.01 8 1 0.04 -0.03 -0.05 -0.05 0.05 0.08 0.01 -0.01 -0.01 9 1 0.16 -0.19 -0.48 -0.17 0.20 0.51 0.04 -0.05 -0.12 10 1 -0.03 -0.35 -0.03 0.03 0.38 0.04 -0.01 -0.08 -0.01 11 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.06 12 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 13 1 -0.02 -0.09 0.16 0.02 0.08 -0.13 0.06 0.29 -0.48 14 1 -0.07 0.07 0.10 0.04 -0.04 -0.05 0.18 -0.20 -0.28 15 1 0.02 -0.10 -0.16 0.02 -0.07 -0.12 0.06 -0.29 -0.48 16 1 0.07 0.07 -0.11 0.03 0.04 -0.05 0.18 0.20 -0.28 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 405.99306 497.96166 766.47707 X 0.99975 0.00003 -0.02225 Y -0.00003 1.00000 0.00001 Z 0.02225 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17394 0.11300 Rotational constants (GHZ): 4.44525 3.62426 2.35459 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.4 (Joules/Mol) 95.29956 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.79 409.20 466.85 614.25 685.55 (Kelvin) 816.52 962.34 1051.37 1136.04 1248.64 1289.77 1390.61 1503.82 1568.74 1579.69 1605.66 1648.75 1692.46 1692.87 1745.66 1771.00 1941.96 1995.64 2016.26 2069.84 2298.37 2349.74 2351.04 2432.16 2481.54 2498.15 4770.42 4775.60 4781.79 4793.55 4797.97 4817.09 4885.37 4903.78 4904.71 4928.49 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157557 Thermal correction to Enthalpy= 0.158501 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444707 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.702 74.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.741 9.197 Vibration 1 0.624 1.883 2.473 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285985D-56 -56.543657 -130.196581 Total V=0 0.204797D+14 13.311323 30.650454 Vib (Bot) 0.694373D-69 -69.158407 -159.243118 Vib (Bot) 1 0.121050D+01 0.082965 0.191034 Vib (Bot) 2 0.674425D+00 -0.171066 -0.393895 Vib (Bot) 3 0.577775D+00 -0.238241 -0.548571 Vib (Bot) 4 0.409099D+00 -0.388171 -0.893797 Vib (Bot) 5 0.352058D+00 -0.453386 -1.043960 Vib (Bot) 6 0.271859D+00 -0.565657 -1.302473 Vib (V=0) 0.497247D+01 0.696572 1.603917 Vib (V=0) 1 0.180970D+01 0.257606 0.593161 Vib (V=0) 2 0.133955D+01 0.126960 0.292336 Vib (V=0) 3 0.126408D+01 0.101776 0.234347 Vib (V=0) 4 0.114604D+01 0.059198 0.136309 Vib (V=0) 5 0.111151D+01 0.045913 0.105720 Vib (V=0) 6 0.106913D+01 0.029030 0.066844 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140914D+06 5.148953 11.855903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019086 0.000019227 0.000017808 2 6 -0.000000563 -0.000059687 -0.000007725 3 6 0.000009376 0.000019721 0.000013358 4 6 0.000002515 0.000039932 -0.000021081 5 1 0.000006011 -0.000005286 -0.000004775 6 1 -0.000005337 0.000001299 0.000007930 7 1 0.000001017 -0.000018284 0.000004991 8 1 -0.000000982 -0.000001010 -0.000002330 9 1 -0.000000236 -0.000005666 0.000006121 10 1 0.000011489 0.000009635 -0.000007425 11 6 0.000010204 -0.000015076 0.000012262 12 6 0.000006365 0.000019827 -0.000011070 13 1 -0.000003678 -0.000025238 -0.000006586 14 1 -0.000007488 0.000000689 -0.000001972 15 1 -0.000016897 0.000004868 -0.000003221 16 1 0.000007290 0.000015048 0.000003713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059687 RMS 0.000014914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057391 RMS 0.000009739 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 --- -0.05828 0.00180 0.00774 0.01088 0.01200 Eigenvalues --- 0.01667 0.01833 0.02124 0.02246 0.02323 Eigenvalues --- 0.02436 0.02594 0.02754 0.03308 0.03400 Eigenvalues --- 0.03738 0.04904 0.05253 0.05403 0.05767 Eigenvalues --- 0.06212 0.06606 0.07162 0.08300 0.11248 Eigenvalues --- 0.14453 0.14790 0.19059 0.31227 0.34721 Eigenvalues --- 0.36511 0.37432 0.39325 0.39343 0.39645 Eigenvalues --- 0.39701 0.39762 0.40446 0.40514 0.49577 Eigenvalues --- 0.49985 0.55394 Eigenvectors required to have negative eigenvalues: R4 R11 R13 D50 A20 1 0.54230 0.47998 0.18206 -0.17171 0.15731 D22 D1 D53 A19 D25 1 0.15355 -0.15254 0.15137 0.14581 0.14196 Angle between quadratic step and forces= 80.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055826 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58891 0.00003 0.00000 0.00003 0.00003 2.58895 R2 2.02350 -0.00001 0.00000 -0.00001 -0.00001 2.02349 R3 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R4 4.17555 -0.00001 0.00000 -0.00008 -0.00008 4.17547 R5 2.63521 -0.00006 0.00000 -0.00009 -0.00009 2.63512 R6 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R7 2.58902 -0.00003 0.00000 -0.00008 -0.00008 2.58895 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R10 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R11 4.17514 0.00001 0.00000 0.00033 0.00033 4.17547 R12 5.73335 0.00000 0.00000 0.00088 0.00088 5.73424 R13 4.50810 0.00000 0.00000 -0.00002 -0.00002 4.50808 R14 4.43812 0.00000 0.00000 -0.00073 -0.00072 4.43739 R15 2.60012 -0.00004 0.00000 -0.00008 -0.00008 2.60004 R16 2.02352 -0.00001 0.00000 -0.00001 -0.00001 2.02351 R17 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R18 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R19 2.02913 -0.00001 0.00000 -0.00002 -0.00002 2.02912 A1 2.10887 0.00000 0.00000 -0.00010 -0.00010 2.10878 A2 2.09362 0.00001 0.00000 0.00011 0.00011 2.09373 A3 1.77328 0.00000 0.00000 -0.00012 -0.00012 1.77317 A4 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A5 1.49929 0.00000 0.00000 0.00007 0.00007 1.49935 A6 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A7 2.12006 0.00001 0.00000 0.00002 0.00002 2.12008 A8 2.07540 0.00001 0.00000 0.00007 0.00007 2.07547 A9 2.06435 -0.00002 0.00000 -0.00008 -0.00008 2.06427 A10 2.12009 -0.00001 0.00000 -0.00001 -0.00001 2.12008 A11 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A12 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A13 2.10869 0.00001 0.00000 0.00008 0.00008 2.10878 A14 2.09386 -0.00001 0.00000 -0.00013 -0.00013 2.09373 A15 1.77294 0.00001 0.00000 0.00023 0.00023 1.77317 A16 2.00106 0.00000 0.00000 0.00000 0.00000 2.00107 A17 1.49952 0.00000 0.00000 -0.00017 -0.00017 1.49935 A18 1.80513 0.00000 0.00000 0.00004 0.00004 1.80517 A19 0.87210 0.00000 0.00000 -0.00004 -0.00004 0.87206 A20 1.17786 0.00000 0.00000 0.00017 0.00017 1.17803 A21 1.46238 0.00000 0.00000 0.00060 0.00060 1.46298 A22 1.90491 0.00000 0.00000 -0.00002 -0.00002 1.90489 A23 1.60107 0.00001 0.00000 0.00047 0.00047 1.60154 A24 1.58884 0.00000 0.00000 -0.00030 -0.00030 1.58854 A25 2.09419 -0.00001 0.00000 -0.00022 -0.00022 2.09397 A26 2.09002 0.00001 0.00000 0.00009 0.00009 2.09010 A27 2.00997 0.00000 0.00000 0.00007 0.00007 2.01004 A28 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A29 1.60162 0.00001 0.00000 -0.00009 -0.00009 1.60154 A30 1.58843 0.00000 0.00000 0.00011 0.00011 1.58854 A31 1.72006 0.00000 0.00000 0.00049 0.00049 1.72055 A32 2.05344 0.00001 0.00000 -0.00022 -0.00022 2.05322 A33 2.09395 0.00000 0.00000 0.00003 0.00003 2.09397 A34 2.09020 -0.00001 0.00000 -0.00010 -0.00010 2.09010 A35 2.00998 0.00000 0.00000 0.00006 0.00006 2.01004 A36 0.77088 -0.00001 0.00000 -0.00044 -0.00044 0.77043 D1 0.58234 0.00000 0.00000 -0.00017 -0.00017 0.58217 D2 -2.79385 0.00000 0.00000 -0.00013 -0.00013 -2.79398 D3 -2.99959 0.00000 0.00000 -0.00013 -0.00013 -2.99972 D4 -0.09260 0.00000 0.00000 -0.00009 -0.00009 -0.09269 D5 -1.02605 0.00000 0.00000 -0.00016 -0.00016 -1.02620 D6 1.88095 0.00000 0.00000 -0.00012 -0.00012 1.88083 D7 -1.86655 0.00000 0.00000 0.00066 0.00066 -1.86589 D8 1.69349 0.00000 0.00000 0.00060 0.00060 1.69409 D9 0.88123 -0.00001 0.00000 0.00108 0.00108 0.88231 D10 -1.25980 0.00000 0.00000 0.00112 0.00112 -1.25868 D11 3.01251 0.00000 0.00000 0.00105 0.00105 3.01356 D12 -1.22453 0.00000 0.00000 0.00117 0.00117 -1.22335 D13 2.91762 0.00000 0.00000 0.00121 0.00121 2.91884 D14 0.90675 0.00000 0.00000 0.00114 0.00114 0.90789 D15 3.06230 0.00000 0.00000 0.00115 0.00115 3.06346 D16 0.92127 0.00001 0.00000 0.00119 0.00119 0.92246 D17 -1.08960 0.00000 0.00000 0.00112 0.00112 -1.08848 D18 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D19 2.90863 0.00000 0.00000 -0.00014 -0.00014 2.90849 D20 -2.90834 0.00000 0.00000 -0.00015 -0.00015 -2.90849 D21 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D22 -0.58199 -0.00001 0.00000 -0.00019 -0.00019 -0.58217 D23 2.99979 0.00000 0.00000 -0.00007 -0.00007 2.99972 D24 1.02643 0.00000 0.00000 -0.00023 -0.00023 1.02620 D25 2.79411 0.00000 0.00000 -0.00013 -0.00013 2.79398 D26 0.09271 0.00000 0.00000 -0.00002 -0.00002 0.09269 D27 -1.88066 0.00000 0.00000 -0.00017 -0.00017 -1.88083 D28 1.76377 0.00001 0.00000 0.00017 0.00017 1.76394 D29 2.13505 0.00001 0.00000 -0.00018 -0.00018 2.13487 D30 -1.79606 0.00000 0.00000 0.00003 0.00003 -1.79603 D31 -1.42479 0.00000 0.00000 -0.00032 -0.00032 -1.42511 D32 -0.88346 -0.00001 0.00000 0.00115 0.00115 -0.88231 D33 1.25754 0.00000 0.00000 0.00114 0.00114 1.25868 D34 -3.01477 0.00000 0.00000 0.00121 0.00121 -3.01356 D35 1.22215 0.00000 0.00000 0.00121 0.00121 1.22335 D36 -2.92004 0.00000 0.00000 0.00120 0.00120 -2.91884 D37 -0.90916 0.00001 0.00000 0.00126 0.00126 -0.90789 D38 -3.06463 0.00000 0.00000 0.00117 0.00117 -3.06346 D39 -0.92363 0.00000 0.00000 0.00117 0.00117 -0.92246 D40 1.08725 0.00001 0.00000 0.00123 0.00123 1.08848 D41 2.83451 0.00001 0.00000 0.00159 0.00159 2.83610 D42 -2.02672 0.00000 0.00000 0.00104 0.00104 -2.02568 D43 0.25058 0.00000 0.00000 0.00133 0.00133 0.25192 D44 0.00127 -0.00001 0.00000 -0.00127 -0.00127 0.00000 D45 -1.80968 -0.00001 0.00000 -0.00118 -0.00118 -1.81086 D46 1.79384 -0.00001 0.00000 -0.00118 -0.00118 1.79266 D47 1.81166 0.00000 0.00000 -0.00080 -0.00080 1.81086 D48 2.25119 0.00000 0.00000 -0.00057 -0.00057 2.25062 D49 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D50 -2.67895 0.00000 0.00000 -0.00071 -0.00071 -2.67966 D51 -1.79173 0.00000 0.00000 -0.00093 -0.00093 -1.79266 D52 -1.35221 0.00000 0.00000 -0.00069 -0.00069 -1.35290 D53 2.68050 -0.00001 0.00000 -0.00084 -0.00084 2.67966 D54 0.00084 0.00000 0.00000 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 11:20:39 2014.