Entering Link 1 = C:\G09W\l1.exe PID= 5320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures \boat\boat_TS_QST2_2nd_opt_3-21G.chk ------------------------ # opt=qst2 freq hf/3-21g ------------------------ 1/5=1,18=20,27=202,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.37612 -1.71181 -2.26207 C 1.44686 -0.81982 -1.91694 C 1.60866 0.23921 -0.86103 C 0.48807 -0.18508 0.11917 C -0.05188 -1.38728 -0.60596 C -0.05892 -2.63376 -0.13212 H 2.60463 0.23655 -0.3989 H 1.44223 1.25603 -1.24538 H 0.3316 -2.87153 0.85571 H -0.45806 -3.46442 -0.70824 H -0.45317 -1.19832 -1.60368 H 0.86498 -0.42213 1.12281 H -0.25973 0.61163 0.24335 H 0.47657 -0.84629 -2.41694 H 3.35723 -1.72597 -1.79084 H 2.19674 -2.45926 -3.03042 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.01449 -0.36074 0.51218 C -0.55443 -1.56294 -0.21295 C -0.56147 -2.80941 0.26088 C 1.87356 -1.88746 -1.86907 C 0.94431 -0.99547 -1.52393 C 1.10611 0.06355 -0.46803 H -0.17096 -3.04718 1.24872 H -0.96061 -3.64008 -0.31524 H 2.10208 0.06089 -0.0059 H 0.93968 1.08037 -0.85238 H -0.02598 -1.02194 -2.02394 H 2.85468 -1.90163 -1.39784 H 1.69418 -2.63492 -2.63742 H -0.95572 -1.37398 -1.21067 H 0.36243 -0.59778 1.51581 H -0.76228 0.43597 0.63635 Iteration 1 RMS(Cart)= 0.09414961 RMS(Int)= 0.90978167 Iteration 2 RMS(Cart)= 0.05295261 RMS(Int)= 0.90412850 Iteration 3 RMS(Cart)= 0.04844774 RMS(Int)= 0.90233096 Iteration 4 RMS(Cart)= 0.04408532 RMS(Int)= 0.90316772 Iteration 5 RMS(Cart)= 0.03917236 RMS(Int)= 0.90597071 Iteration 6 RMS(Cart)= 0.03515129 RMS(Int)= 0.91013325 Iteration 7 RMS(Cart)= 0.03333554 RMS(Int)= 0.91347685 Iteration 8 RMS(Cart)= 0.01775464 RMS(Int)= 0.91573728 Iteration 9 RMS(Cart)= 0.00219749 RMS(Int)= 0.91663953 Iteration 10 RMS(Cart)= 0.00094190 RMS(Int)= 0.91698661 Iteration 11 RMS(Cart)= 0.00046749 RMS(Int)= 0.91712555 Iteration 12 RMS(Cart)= 0.00026184 RMS(Int)= 0.91718494 Iteration 13 RMS(Cart)= 0.00015791 RMS(Int)= 0.91721246 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722635 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723390 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723825 Iteration 17 RMS(Cart)= 0.00002511 RMS(Int)= 0.91724086 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724246 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724346 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724409 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724449 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724474 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724490 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724500 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724507 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724511 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724513 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724517 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724517 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724518 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724518 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724518 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9615 2 6.3569 4.6776 -1.7157 -1.6793 0.9788 3 2.0570 2.0659 0.0089 0.0089 4 2.0538 2.0660 0.0122 0.0122 1.0000 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6048 1.7157 1.6793 0.9788 8 2.0749 2.0659 -0.0089 -0.0089 9 2.0781 2.0660 -0.0122 -0.0122 1.0000 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1232 2.0947 -0.0752 -0.0286 0.3799 19 2.1270 2.1216 -0.0781 -0.0054 0.0693 20 1.9549 1.8684 0.0079 -0.0866 21 1.7109 1.7311 0.1168 0.0202 0.1730 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1866 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9939 25 2.0198 2.0469 0.0284 0.0271 0.9548 26 1.7453 1.4141 -0.3404 -0.3313 0.9731 27 1.9729 2.0675 0.0752 0.0947 1.2593 28 1.9707 2.0942 0.0781 0.1234 1.5796 29 1.9708 2.0451 -0.0079 0.0743 30 1.9446 1.8975 -0.1168 -0.0471 0.4028 31 1.8615 1.8988 0.0857 0.0373 0.4348 32 1.7453 1.4141 -0.3404 -0.3313 0.9731 33 1.9708 2.0451 -0.0079 0.0743 34 1.9446 1.8975 -0.1168 -0.0471 0.4028 35 1.9729 2.0675 0.0752 0.0947 1.2593 36 1.9707 2.0942 0.0781 0.1234 1.5796 37 1.8615 1.8988 0.0857 0.0373 0.4348 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9549 40 2.0766 2.0484 -0.0284 -0.0282 0.9939 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7109 1.7311 0.1168 0.0202 0.1730 44 2.1232 2.0947 -0.0752 -0.0286 0.3799 45 2.1270 2.1216 -0.0781 -0.0054 0.0693 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 1.7205 1.8933 0.1746 0.1727 0.9892 48 -1.4067 -1.2438 0.1744 0.1629 0.9342 49 -0.0125 0.0763 -0.0088 0.0888 50 -3.1398 -3.0608 3.1326 0.0790 0.0252 51 3.1340 -2.7351 -2.6396 -5.8691 2.2234 52 0.0068 0.4111 0.5018 0.4043 0.8058 53 0.0000 0.0000 0.0000 0.0000 54 -2.0076 -2.0691 -0.0469 -0.0615 1.3131 55 2.1311 2.1061 -0.0219 -0.0251 1.1444 56 2.0076 2.0691 0.0469 0.0615 1.3131 57 0.0000 0.0000 0.0000 0.0000 58 -2.1444 -2.1080 0.0249 0.0365 1.4613 59 -2.1312 -2.1061 0.0219 0.0251 1.1444 60 2.1444 2.1080 -0.0249 -0.0365 1.4613 61 0.0000 0.0000 0.0000 0.0000 62 -2.0697 -1.9004 0.1746 0.1694 0.9701 63 0.0301 0.1264 -0.0088 0.0963 64 2.1453 2.5241 -2.6396 0.3788 -0.1435 65 1.0579 1.2367 0.1744 0.1788 1.0252 66 -3.1254 -3.0197 3.1326 0.1057 0.0337 67 -1.0102 -0.6220 0.5017 0.3882 0.7737 68 0.0000 0.0000 0.0000 0.0000 69 2.1013 2.0502 -0.0469 -0.0512 1.0916 70 -2.0873 -2.0723 -0.0219 0.0150 -0.6865 71 -2.1013 -2.0502 0.0469 0.0512 1.0916 72 0.0000 0.0000 0.0000 0.0000 73 2.0946 2.1608 0.0249 0.0662 2.6539 74 2.0873 2.0723 0.0219 -0.0150 -0.6867 75 -2.0946 -2.1608 -0.0249 -0.0662 2.6541 76 0.0000 0.0000 0.0000 0.0000 77 2.0698 1.9004 -0.1746 -0.1694 0.9701 78 -1.0579 -1.2367 -0.1744 -0.1788 1.0252 79 -0.0301 -0.1264 0.0088 -0.0963 80 3.1255 3.0198 -3.1326 -0.1057 0.0337 81 -2.1453 -2.5241 2.6396 -0.3788 -0.1435 82 1.0103 0.6221 -0.5018 -0.3882 0.7737 83 -1.7206 -1.8933 -0.1746 -0.1727 0.9892 84 0.0125 -0.0763 0.0088 -0.0888 85 -3.1340 2.7351 2.6396 5.8691 2.2234 86 1.4067 1.2438 -0.1744 -0.1629 0.9342 87 3.1398 3.0608 -3.1326 -0.0790 0.0252 88 -0.0068 -0.4111 -0.5017 -0.4043 0.8058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4753 3.3639 1.5481 estimate D2E/DX2 ! ! R3 R(1,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5481 3.3639 estimate D2E/DX2 ! ! R8 R(3,7) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,11) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,9) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,10) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1891 60.9896 100.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0154 121.6515 113.0371 estimate D2E/DX2 ! ! A3 A(2,1,16) 121.5587 121.8691 112.9145 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.049 112.0103 112.9206 estimate D2E/DX2 ! ! A5 A(6,1,16) 99.1869 98.0287 111.4175 estimate D2E/DX2 ! ! A6 A(15,1,16) 115.8587 116.4789 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3535 125.2858 125.2858 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.3647 118.981 115.7286 estimate D2E/DX2 ! ! A9 A(3,2,14) 117.2813 115.7286 118.9809 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0195 100.0 60.9888 estimate D2E/DX2 ! ! A11 A(2,3,7) 118.4611 113.037 121.6515 estimate D2E/DX2 ! ! A12 A(2,3,8) 119.9868 112.9145 121.869 estimate D2E/DX2 ! ! A13 A(4,3,7) 117.178 112.9206 112.0111 estimate D2E/DX2 ! ! A14 A(4,3,8) 108.7211 111.4175 98.0287 estimate D2E/DX2 ! ! A15 A(7,3,8) 108.7913 106.656 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0199 100.0 60.9896 estimate D2E/DX2 ! ! A17 A(3,4,12) 117.1776 112.9206 112.0102 estimate D2E/DX2 ! ! A18 A(3,4,13) 108.7211 111.4175 98.0287 estimate D2E/DX2 ! ! A19 A(5,4,12) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,13) 119.9867 112.9145 121.8691 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.7913 106.6559 116.4789 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3535 125.2858 125.2858 estimate D2E/DX2 ! ! A23 A(4,5,11) 117.2813 115.7286 118.981 estimate D2E/DX2 ! ! A24 A(6,5,11) 117.3646 118.9809 115.7286 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1887 60.9888 100.0 estimate D2E/DX2 ! ! A26 A(1,6,9) 107.0494 112.0111 112.9206 estimate D2E/DX2 ! ! A27 A(1,6,10) 99.1869 98.0288 111.4175 estimate D2E/DX2 ! ! A28 A(5,6,9) 120.0153 121.6515 113.037 estimate D2E/DX2 ! ! A29 A(5,6,10) 121.5588 121.869 112.9145 estimate D2E/DX2 ! ! A30 A(9,6,10) 115.8587 116.4789 106.656 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4764 98.5795 118.589 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -71.2626 -80.5974 -60.612 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 4.37 -0.7189 -1.7234 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -175.369 -179.8958 179.0756 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -156.7089 179.5638 -122.9149 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 23.5521 0.3869 57.884 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 -0.0002 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,9) -118.5521 -115.0264 -120.3966 estimate D2E/DX2 ! ! D9 D(2,1,6,10) 120.6688 122.1058 119.5944 estimate D2E/DX2 ! ! D10 D(15,1,6,5) 118.5523 115.0265 120.3968 estimate D2E/DX2 ! ! D11 D(15,1,6,9) 0.0002 0.0003 0.0001 estimate D2E/DX2 ! ! D12 D(15,1,6,10) -120.7789 -122.8675 -120.0089 estimate D2E/DX2 ! ! D13 D(16,1,6,5) -120.6688 -122.106 -119.5942 estimate D2E/DX2 ! ! D14 D(16,1,6,9) 120.7791 122.8677 120.0091 estimate D2E/DX2 ! ! D15 D(16,1,6,10) 0.0 -0.0001 0.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8827 -118.5874 -98.5804 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 7.2422 1.7249 0.7186 estimate D2E/DX2 ! ! D18 D(1,2,3,8) 144.6199 122.9165 -179.5642 estimate D2E/DX2 ! ! D19 D(14,2,3,4) 70.8565 60.6133 80.5968 estimate D2E/DX2 ! ! D20 D(14,2,3,7) -173.0186 -179.0743 179.8958 estimate D2E/DX2 ! ! D21 D(14,2,3,8) -35.6408 -57.8827 -0.387 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 -0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 117.4657 120.3967 115.0266 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -118.7321 -119.5943 -122.106 estimate D2E/DX2 ! ! D25 D(7,3,4,5) -117.4655 -120.3967 -115.0263 estimate D2E/DX2 ! ! D26 D(7,3,4,12) 0.0002 0.0 0.0004 estimate D2E/DX2 ! ! D27 D(7,3,4,13) 123.8024 120.009 122.8678 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 118.732 119.5943 122.1058 estimate D2E/DX2 ! ! D29 D(8,3,4,12) -123.8023 -120.009 -122.8675 estimate D2E/DX2 ! ! D30 D(8,3,4,13) -0.0001 0.0 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.883 118.589 98.5794 estimate D2E/DX2 ! ! D32 D(3,4,5,11) -70.8562 -60.612 -80.5975 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -7.2416 -1.7234 -0.7189 estimate D2E/DX2 ! ! D34 D(12,4,5,11) 173.0192 179.0756 -179.8958 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -144.6193 -122.9149 179.5638 estimate D2E/DX2 ! ! D36 D(13,4,5,11) 35.6414 57.884 0.3869 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4761 -98.5803 -118.5874 estimate D2E/DX2 ! ! D38 D(4,5,6,9) -4.3694 0.7186 1.7249 estimate D2E/DX2 ! ! D39 D(4,5,6,10) 156.7095 -179.5642 122.9165 estimate D2E/DX2 ! ! D40 D(11,5,6,1) 71.263 80.5969 60.6133 estimate D2E/DX2 ! ! D41 D(11,5,6,9) 175.3696 179.8958 -179.0743 estimate D2E/DX2 ! ! D42 D(11,5,6,10) -23.5515 -0.387 -57.8827 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112788 -1.959181 -1.968442 2 6 0 1.419679 -0.730767 -1.848151 3 6 0 1.895022 0.417937 -1.158043 4 6 0 0.131154 -0.249901 0.384831 5 6 0 -0.022871 -1.276948 -0.586339 6 6 0 0.321021 -2.637580 -0.401168 7 1 0 2.920076 0.410378 -0.778076 8 1 0 1.668072 1.417183 -1.539168 9 1 0 0.808321 -2.957510 0.523684 10 1 0 -0.140263 -3.430424 -0.996038 11 1 0 -0.436641 -0.991280 -1.555547 12 1 0 0.433303 -0.531166 1.397138 13 1 0 -0.603804 0.557002 0.448068 14 1 0 0.437741 -0.660217 -2.320376 15 1 0 3.064130 -2.103419 -1.449488 16 1 0 1.904203 -2.656349 -2.784349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415581 0.000000 3 C 2.520884 1.421872 0.000000 4 C 3.519432 2.622545 2.436739 0.000000 5 C 2.633760 1.992846 2.622555 1.421872 0.000000 6 C 2.475278 2.633770 3.519449 2.520884 1.415581 7 H 2.771911 2.167594 1.093237 3.092961 3.397760 8 H 3.432474 2.184230 1.093278 2.973728 3.320469 9 H 2.984793 3.310248 3.924636 2.794455 2.178834 10 H 2.861183 3.232285 4.356434 3.477959 2.195244 11 H 2.758061 1.897210 2.753280 2.153393 1.091868 12 H 4.023310 3.397746 3.092955 1.093237 2.167595 13 H 4.421603 3.320461 2.973729 1.093278 2.184229 14 H 2.148708 1.091868 2.153393 2.753271 1.897210 15 H 1.093237 2.178835 2.794457 3.924615 3.310235 16 H 1.093278 2.195243 3.477957 4.356420 3.232276 6 7 8 9 10 6 C 0.000000 7 H 4.023331 0.000000 8 H 4.421616 1.777761 0.000000 9 H 1.093237 4.182912 4.912481 0.000000 10 H 1.093278 4.915785 5.202342 1.852840 0.000000 11 H 2.148708 3.719765 3.198559 3.120768 2.519983 12 H 2.771911 3.435418 3.733980 2.605898 3.802890 13 H 3.432471 3.733987 3.138541 3.788352 4.266132 14 H 2.758069 3.112371 2.537635 3.674719 3.124421 15 H 2.984786 2.605901 3.788358 3.116337 3.497813 16 H 2.861183 3.802886 4.266133 3.497819 2.824374 11 12 13 14 15 11 H 0.000000 12 H 3.112372 0.000000 13 H 2.537636 1.777761 0.000000 14 H 1.207936 3.719756 3.198550 0.000000 15 H 3.674710 4.182883 4.912464 3.120768 0.000000 16 H 3.124413 4.915768 5.202330 2.519984 1.852840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237568 1.255996 0.189766 2 6 0 -0.996423 -0.001132 -0.414675 3 6 0 -1.218441 -1.264802 0.198161 4 6 0 1.218298 -1.264927 0.198163 5 6 0 0.996423 -0.001234 -0.414676 6 6 0 1.237710 1.255868 0.189763 7 1 0 -1.717787 -1.291826 1.170319 8 1 0 -1.569384 -2.108833 -0.401594 9 1 0 1.558247 1.308241 1.233641 10 1 0 1.412304 2.154247 -0.408306 11 1 0 0.603968 -0.001149 -1.433575 12 1 0 1.717632 -1.292007 1.170325 13 1 0 1.569156 -2.108996 -0.401590 14 1 0 -0.603968 -0.001091 -1.433574 15 1 0 -1.558090 1.308406 1.233646 16 1 0 -1.412070 2.154394 -0.408303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846188 3.7901358 2.3165043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5298703988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.411343622 A.U. after 13 cycles Convg = 0.5753D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10930 -1.01575 -0.92387 -0.87925 Alpha occ. eigenvalues -- -0.82571 -0.71032 -0.66475 -0.60733 -0.60326 Alpha occ. eigenvalues -- -0.56701 -0.54277 -0.53081 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44000 -0.26580 -0.25406 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23611 0.29122 0.30396 Alpha virt. eigenvalues -- 0.31685 0.34753 0.34789 0.35537 0.35720 Alpha virt. eigenvalues -- 0.36966 0.39227 0.48992 0.50360 0.54012 Alpha virt. eigenvalues -- 0.58130 0.62255 0.83011 0.86548 0.94703 Alpha virt. eigenvalues -- 0.97196 0.97882 1.02560 1.02867 1.03975 Alpha virt. eigenvalues -- 1.05831 1.05926 1.10872 1.15471 1.21394 Alpha virt. eigenvalues -- 1.21425 1.25347 1.27520 1.30761 1.30990 Alpha virt. eigenvalues -- 1.34695 1.34785 1.35598 1.36001 1.37082 Alpha virt. eigenvalues -- 1.43273 1.45624 1.59820 1.62247 1.67279 Alpha virt. eigenvalues -- 1.77105 1.82378 2.06219 2.11019 2.31766 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271480 0.495545 -0.070691 -0.003619 -0.056319 -0.005842 2 C 0.495545 5.861707 0.432481 -0.054436 -0.506711 -0.056319 3 C -0.070691 0.432481 5.249200 0.074921 -0.054435 -0.003619 4 C -0.003619 -0.054436 0.074921 5.249204 0.432480 -0.070691 5 C -0.056319 -0.506711 -0.054435 0.432480 5.861707 0.495545 6 C -0.005842 -0.056319 -0.003619 -0.070691 0.495545 5.271477 7 H -0.000226 -0.052841 0.391249 -0.000160 0.001133 0.000104 8 H 0.002010 -0.047769 0.387872 -0.001748 0.000581 -0.000011 9 H -0.000914 0.000987 0.000133 0.000592 -0.051649 0.393141 10 H -0.000666 0.000843 -0.000027 0.001757 -0.047059 0.389419 11 H 0.001735 -0.054357 0.003004 -0.045109 0.423717 -0.045455 12 H 0.000104 0.001133 -0.000160 0.391250 -0.052841 -0.000226 13 H -0.000011 0.000581 -0.001748 0.387872 -0.047769 0.002010 14 H -0.045456 0.423717 -0.045109 0.003004 -0.054356 0.001735 15 H 0.393141 -0.051649 0.000592 0.000133 0.000987 -0.000914 16 H 0.389419 -0.047059 0.001757 -0.000027 0.000843 -0.000666 7 8 9 10 11 12 1 C -0.000226 0.002010 -0.000914 -0.000666 0.001735 0.000104 2 C -0.052841 -0.047769 0.000987 0.000843 -0.054357 0.001133 3 C 0.391249 0.387872 0.000133 -0.000027 0.003004 -0.000160 4 C -0.000160 -0.001748 0.000592 0.001757 -0.045109 0.391250 5 C 0.001133 0.000581 -0.051649 -0.047059 0.423717 -0.052841 6 C 0.000104 -0.000011 0.393141 0.389419 -0.045455 -0.000226 7 H 0.486138 -0.032469 -0.000015 0.000001 -0.000117 -0.000137 8 H -0.032469 0.482604 0.000001 0.000000 0.000156 0.000011 9 H -0.000015 0.000001 0.466336 -0.022380 0.001980 0.001589 10 H 0.000001 0.000000 -0.022380 0.463165 -0.000758 0.000027 11 H -0.000117 0.000156 0.001980 -0.000758 0.505346 0.002256 12 H -0.000137 0.000011 0.001589 0.000027 0.002256 0.486138 13 H 0.000011 -0.000108 -0.000010 -0.000049 -0.002141 -0.032469 14 H 0.002256 -0.002141 -0.000097 0.000117 -0.030570 -0.000117 15 H 0.001589 -0.000010 -0.000165 0.000005 -0.000097 -0.000015 16 H 0.000027 -0.000049 0.000005 -0.000069 0.000117 0.000001 13 14 15 16 1 C -0.000011 -0.045456 0.393141 0.389419 2 C 0.000581 0.423717 -0.051649 -0.047059 3 C -0.001748 -0.045109 0.000592 0.001757 4 C 0.387872 0.003004 0.000133 -0.000027 5 C -0.047769 -0.054356 0.000987 0.000843 6 C 0.002010 0.001735 -0.000914 -0.000666 7 H 0.000011 0.002256 0.001589 0.000027 8 H -0.000108 -0.002141 -0.000010 -0.000049 9 H -0.000010 -0.000097 -0.000165 0.000005 10 H -0.000049 0.000117 0.000005 -0.000069 11 H -0.002141 -0.030570 -0.000097 0.000117 12 H -0.032469 -0.000117 -0.000015 0.000001 13 H 0.482604 0.000156 0.000001 0.000000 14 H 0.000156 0.505346 0.001980 -0.000758 15 H 0.000001 0.001980 0.466336 -0.022380 16 H 0.000000 -0.000758 -0.022380 0.463165 Mulliken atomic charges: 1 1 C -0.369688 2 C -0.345853 3 C -0.365420 4 C -0.365422 5 C -0.345853 6 C -0.369686 7 H 0.203456 8 H 0.211071 9 H 0.210465 10 H 0.215674 11 H 0.240295 12 H 0.203456 13 H 0.211071 14 H 0.240294 15 H 0.210465 16 H 0.215674 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056451 2 C -0.105559 3 C 0.049108 4 C 0.049105 5 C -0.105558 6 C 0.056453 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3802 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7650 YY= -37.1207 ZZ= -37.0624 XY= 0.0003 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7823 YY= 1.8620 ZZ= 1.9203 XY= 0.0003 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 3.5552 ZZZ= 0.1499 XYY= 0.0005 XXY= -3.0392 XXZ= 6.6266 XZZ= 0.0001 YZZ= 0.9688 YYZ= -3.3302 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9681 YYYY= -336.4955 ZZZZ= -91.4468 XXXY= 0.0053 XXXZ= 0.0000 YYYX= -0.0015 YYYZ= 0.1055 ZZZX= 0.0001 ZZZY= 1.5585 XXYY= -106.2322 XXZZ= -77.3180 YYZZ= -72.6305 XXYZ= 0.0039 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265298703988D+02 E-N=-9.907045792469D+02 KE= 2.308284985366D+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 -0.006894030 0.054358455 -0.004386915 2 6 0.134056184 0.016679728 -0.098601484 3 6 0.004174875 -0.020613324 -0.017703145 4 6 -0.008249425 -0.025316668 -0.006834557 5 6 -0.103431510 -0.073238238 0.109131087 6 6 -0.025258440 0.047405900 0.011676658 7 1 -0.014497662 -0.009150357 0.005875981 8 1 -0.016729089 -0.013408972 0.011399298 9 1 -0.004957016 0.006474744 -0.012064723 10 1 0.014013619 0.014377393 -0.001618703 11 1 -0.043917044 -0.024013531 0.060025146 12 1 0.009711627 0.000015686 -0.015300711 13 1 0.016572025 -0.000800401 -0.017729617 14 1 0.066657021 0.017852175 -0.036695078 15 1 -0.013390323 0.003282098 -0.004688239 16 1 -0.007860811 0.006095311 0.017515005 ------------------------------------------------------------------- Cartesian Forces: Max 0.134056184 RMS 0.040513919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112895464 RMS 0.036755223 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03173 Eigenvalues --- 0.03227 0.03672 0.03857 0.04860 0.04876 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08842 0.10064 0.10232 0.12576 0.15996 Eigenvalues --- 0.16000 0.17475 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40745 Eigenvalues --- 0.41719 0.428831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D11 D27 D29 D12 1 0.23035 0.22309 0.22216 0.22216 0.22134 D14 D15 D30 D25 D23 1 0.22134 0.21959 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05477 -0.05477 0.01907 0.05096 2 R2 -0.58247 0.58247 0.00000 0.01764 3 R3 0.00303 -0.00303 0.03425 0.01841 4 R4 0.00412 -0.00412 -0.00464 0.01841 5 R5 -0.05477 0.05477 -0.06987 0.03173 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03672 8 R8 -0.00303 0.00303 0.07081 0.03857 9 R9 -0.00412 0.00412 0.00211 0.04860 10 R10 -0.05477 0.05477 0.00000 0.04876 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00412 0.00412 0.00000 0.00732 13 R13 0.05477 -0.05477 0.00612 0.05180 14 R14 0.00000 0.00000 0.00148 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00412 -0.00412 -0.01035 0.07466 17 A1 0.11364 -0.11364 -0.01316 0.07727 18 A2 -0.01327 0.01327 0.00000 0.08234 19 A3 -0.01400 0.01400 0.00076 0.08391 20 A4 -0.00571 0.00571 0.00000 0.08835 21 A5 0.03511 -0.03511 0.00069 0.08842 22 A6 -0.01877 0.01877 0.00000 0.10064 23 A7 0.00038 -0.00038 -0.08361 0.10232 24 A8 -0.00977 0.00977 0.00000 0.12576 25 A9 0.00940 -0.00940 0.00089 0.15996 26 A10 -0.11334 0.11334 0.00000 0.16000 27 A11 0.03441 -0.03441 0.00000 0.17475 28 A12 0.03649 -0.03649 0.06570 0.21943 29 A13 0.00306 -0.00306 -0.00164 0.34434 30 A14 -0.03827 0.03827 -0.00997 0.34437 31 A15 0.03172 -0.03172 -0.00041 0.34437 32 A16 -0.11334 0.11334 -0.00997 0.34437 33 A17 0.00306 -0.00306 -0.00101 0.34440 34 A18 -0.03827 0.03827 -0.00903 0.34441 35 A19 0.03441 -0.03441 -0.00182 0.34441 36 A20 0.03649 -0.03649 -0.00903 0.34441 37 A21 0.03172 -0.03172 -0.02146 0.34598 38 A22 0.00038 -0.00038 -0.02146 0.34598 39 A23 0.00940 -0.00940 0.00000 0.38109 40 A24 -0.00977 0.00977 0.00000 0.40745 41 A25 0.11364 -0.11364 -0.01922 0.41719 42 A26 -0.00572 0.00572 -0.07244 0.42883 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01327 0.01327 0.000001000.00000 45 A29 -0.01400 0.01400 0.000001000.00000 46 A30 -0.01877 0.01877 0.000001000.00000 47 D1 0.05546 -0.05546 0.000001000.00000 48 D2 0.05514 -0.05514 0.000001000.00000 49 D3 -0.00114 0.00114 0.000001000.00000 50 D4 -0.00145 0.00145 0.000001000.00000 51 D5 0.16697 -0.16697 0.000001000.00000 52 D6 0.16666 -0.16666 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01526 0.01526 0.000001000.00000 55 D9 -0.00823 0.00823 0.000001000.00000 56 D10 0.01526 -0.01526 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00703 -0.00703 0.000001000.00000 59 D13 0.00823 -0.00823 0.000001000.00000 60 D14 -0.00703 0.00703 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05564 -0.05564 0.000001000.00000 63 D17 0.00259 -0.00259 0.000001000.00000 64 D18 0.16252 -0.16252 0.000001000.00000 65 D19 0.05592 -0.05592 0.000001000.00000 66 D20 0.00286 -0.00286 0.000001000.00000 67 D21 0.16279 -0.16279 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01720 0.01720 0.000001000.00000 70 D24 -0.00434 0.00434 0.000001000.00000 71 D25 0.01720 -0.01720 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01286 -0.01286 0.000001000.00000 74 D28 0.00433 -0.00433 0.000001000.00000 75 D29 -0.01286 0.01286 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05565 0.05565 0.000001000.00000 78 D32 -0.05592 0.05592 0.000001000.00000 79 D33 -0.00259 0.00259 0.000001000.00000 80 D34 -0.00286 0.00286 0.000001000.00000 81 D35 -0.16252 0.16252 0.000001000.00000 82 D36 -0.16279 0.16279 0.000001000.00000 83 D37 -0.05545 0.05545 0.000001000.00000 84 D38 0.00114 -0.00114 0.000001000.00000 85 D39 -0.16697 0.16697 0.000001000.00000 86 D40 -0.05513 0.05513 0.000001000.00000 87 D41 0.00146 -0.00146 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.731178700D-02 Lambda=-1.26802804D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03524330 RMS(Int)= 0.00317725 Iteration 2 RMS(Cart)= 0.00446058 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68472 R2 4.67760 0.11290 0.00000 -0.16181 -0.16189 4.51571 R3 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R4 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R5 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R6 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R7 4.60477 0.08813 0.00000 0.23022 0.23030 4.83507 R8 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R9 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R10 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R13 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R14 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 A2 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A3 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A4 1.86836 -0.05305 0.00000 -0.01401 -0.01402 1.85433 A5 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A6 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 A7 2.18783 0.06041 0.00000 0.00842 0.00844 2.19627 A8 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A9 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A10 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38760 A11 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A12 2.09417 -0.00991 0.00000 0.01054 0.01008 2.10425 A13 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A14 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A15 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A16 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A17 2.04513 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A18 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A19 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07596 A20 2.09416 -0.00991 0.00000 0.01054 0.01008 2.10425 A21 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A22 2.18783 0.06041 0.00000 0.00842 0.00844 2.19627 A23 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04613 A24 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A25 1.39956 0.04234 0.00000 0.04987 0.04977 1.44932 A26 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 A27 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A28 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A29 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A30 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 D1 1.89327 -0.07231 0.00000 -0.00246 -0.00251 1.89076 D2 -1.24377 -0.04834 0.00000 0.00456 0.00452 -1.23925 D3 0.07627 -0.03461 0.00000 -0.01400 -0.01396 0.06231 D4 -3.06077 -0.01064 0.00000 -0.00698 -0.00694 -3.06771 D5 -2.73509 -0.02839 0.00000 0.04688 0.04670 -2.68838 D6 0.41106 -0.00442 0.00000 0.05390 0.05373 0.46479 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06913 -0.00581 0.00000 -0.00724 -0.00692 -2.07604 D9 2.10607 -0.00147 0.00000 -0.00331 -0.00271 2.10336 D10 2.06913 0.00581 0.00000 0.00724 0.00692 2.07605 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10799 0.00434 0.00000 0.00393 0.00421 -2.10378 D13 -2.10607 0.00147 0.00000 0.00331 0.00271 -2.10336 D14 2.10799 -0.00434 0.00000 -0.00393 -0.00421 2.10378 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.90036 0.06939 0.00000 0.03981 0.03972 -1.86065 D17 0.12640 0.02928 0.00000 0.01285 0.01271 0.13911 D18 2.52409 0.02962 0.00000 0.06675 0.06690 2.59100 D19 1.23668 0.04544 0.00000 0.03278 0.03266 1.26934 D20 -3.01974 0.00533 0.00000 0.00582 0.00565 -3.01410 D21 -0.62205 0.00566 0.00000 0.05972 0.05984 -0.56221 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05016 0.00419 0.00000 -0.00415 -0.00409 2.04608 D24 -2.07227 -0.00430 0.00000 -0.00316 -0.00321 -2.07547 D25 -2.05016 -0.00419 0.00000 0.00415 0.00409 -2.04607 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.16076 -0.00849 0.00000 0.00100 0.00088 2.16164 D28 2.07226 0.00430 0.00000 0.00316 0.00321 2.07547 D29 -2.16076 0.00849 0.00000 -0.00100 -0.00088 -2.16164 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.90037 -0.06939 0.00000 -0.03981 -0.03972 1.86065 D32 -1.23667 -0.04544 0.00000 -0.03278 -0.03266 -1.26933 D33 -0.12639 -0.02928 0.00000 -0.01285 -0.01271 -0.13910 D34 3.01975 -0.00533 0.00000 -0.00582 -0.00565 3.01411 D35 -2.52408 -0.02962 0.00000 -0.06676 -0.06690 -2.59099 D36 0.62206 -0.00566 0.00000 -0.05973 -0.05984 0.56222 D37 -1.89326 0.07231 0.00000 0.00246 0.00251 -1.89076 D38 -0.07626 0.03461 0.00000 0.01400 0.01396 -0.06230 D39 2.73510 0.02838 0.00000 -0.04687 -0.04670 2.68840 D40 1.24377 0.04834 0.00000 -0.00456 -0.00452 1.23926 D41 3.06078 0.01064 0.00000 0.00698 0.00694 3.06772 D42 -0.41105 0.00442 0.00000 -0.05389 -0.05373 -0.46478 Item Value Threshold Converged? Maximum Force 0.112895 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.093477 0.001800 NO RMS Displacement 0.038417 0.001200 NO Predicted change in Energy=-1.892090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086384 -1.975071 -1.937856 2 6 0 1.438090 -0.713262 -1.860959 3 6 0 1.934081 0.430277 -1.204284 4 6 0 0.081997 -0.270961 0.415754 5 6 0 -0.042442 -1.273823 -0.565926 6 6 0 0.356629 -2.629991 -0.424826 7 1 0 2.953895 0.415032 -0.814238 8 1 0 1.699400 1.429548 -1.576108 9 1 0 0.857787 -2.954178 0.490667 10 1 0 -0.118426 -3.422971 -1.008135 11 1 0 -0.473561 -0.983596 -1.523101 12 1 0 0.396686 -0.553179 1.422587 13 1 0 -0.644075 0.542260 0.473755 14 1 0 0.466204 -0.627778 -2.345120 15 1 0 3.030171 -2.131673 -1.409533 16 1 0 1.889110 -2.662877 -2.764143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420690 0.000000 3 C 2.519330 1.408869 0.000000 4 C 3.530019 2.686640 2.558607 0.000000 5 C 2.627897 2.045315 2.686652 1.408869 0.000000 6 C 2.389610 2.627905 3.530036 2.519330 1.420690 7 H 2.779871 2.160171 1.091965 3.198635 3.448467 8 H 3.445584 2.177397 1.091729 3.078187 3.370860 9 H 2.892375 3.299789 3.935201 2.794122 2.179540 10 H 2.796781 3.239224 4.370215 3.464505 2.195486 11 H 2.776394 1.960010 2.810236 2.139078 1.089165 12 H 4.021123 3.448452 3.198628 1.091965 2.160172 13 H 4.428118 3.370850 3.078188 1.091729 2.177396 14 H 2.146169 1.089165 2.139077 2.810223 1.960006 15 H 1.092879 2.179541 2.794124 3.935181 3.299777 16 H 1.093043 2.195486 3.464503 4.370201 3.239216 6 7 8 9 10 6 C 0.000000 7 H 4.021144 0.000000 8 H 4.428131 1.784222 0.000000 9 H 1.092879 4.177084 4.919038 0.000000 10 H 1.093043 4.920063 5.212871 1.849099 0.000000 11 H 2.146169 3.769099 3.247743 3.116239 2.518305 12 H 2.779872 3.532724 3.823669 2.616464 3.795979 13 H 3.445582 3.823676 3.237452 3.805385 4.265602 14 H 2.776399 3.101557 2.518877 3.688789 3.153160 15 H 2.892369 2.616467 3.805391 3.001088 3.426694 16 H 2.796780 3.795974 4.265602 3.426700 2.773356 11 12 13 14 15 11 H 0.000000 12 H 3.101558 0.000000 13 H 2.518878 1.784222 0.000000 14 H 1.298260 3.769086 3.247732 0.000000 15 H 3.688783 4.177055 4.919022 3.116240 0.000000 16 H 3.153154 4.920046 5.212860 2.518306 1.849099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194750 1.261442 0.183899 2 6 0 -1.022657 -0.015875 -0.413767 3 6 0 -1.279359 -1.256396 0.202775 4 6 0 1.279248 -1.256496 0.202777 5 6 0 1.022657 -0.015954 -0.413768 6 6 0 1.194860 1.261349 0.183898 7 1 0 -1.766423 -1.270090 1.180000 8 1 0 -1.618814 -2.109903 -0.387282 9 1 0 1.500606 1.332211 1.230741 10 1 0 1.386768 2.149103 -0.424219 11 1 0 0.649131 -0.035536 -1.436692 12 1 0 1.766301 -1.270233 1.180008 13 1 0 1.618638 -2.110031 -0.387278 14 1 0 -0.649130 -0.035489 -1.436691 15 1 0 -1.500482 1.332332 1.230745 16 1 0 -1.386588 2.149212 -0.424218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905957 3.7142418 2.2901934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7719510984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.438163855 A.U. after 13 cycles Convg = 0.5713D-08 -V/T = 2.0027 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 -0.015904517 0.019815628 0.015857684 2 6 0.114753025 0.052023836 -0.073691923 3 6 0.015797951 -0.032597121 -0.046784649 4 6 -0.030709967 -0.050205342 -0.006103098 5 6 -0.093695979 -0.026899385 0.108640282 6 6 0.007436785 0.028653804 -0.004559248 7 1 -0.013659068 -0.008162017 0.006222888 8 1 -0.018366776 -0.012029623 0.014466331 9 1 -0.006273354 0.006348638 -0.011267916 10 1 0.010174548 0.014576531 0.000701940 11 1 -0.033839457 -0.020029977 0.048414105 12 1 0.009597329 0.000643225 -0.014120271 13 1 0.018914731 0.002085998 -0.018144305 14 1 0.053949830 0.013208828 -0.028375942 15 1 -0.012546706 0.003973751 -0.005780744 16 1 -0.005628373 0.008593228 0.014524867 ------------------------------------------------------------------- Cartesian Forces: Max 0.114753025 RMS 0.035997612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091607843 RMS 0.030718220 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15723 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03209 0.03440 0.03796 0.04752 0.04765 Eigenvalues --- 0.05227 0.05278 0.05596 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08111 0.08258 0.08665 Eigenvalues --- 0.08724 0.10090 0.11353 0.12453 0.15980 Eigenvalues --- 0.15999 0.17538 0.21959 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37541 0.38211 Eigenvalues --- 0.40720 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D42 D5 1 0.57707 -0.57516 -0.17157 0.17157 -0.17141 D39 D35 D18 D36 D21 1 0.17140 0.16877 -0.16876 0.16849 -0.16849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 -0.05453 -0.02186 -0.15723 2 R2 -0.57707 0.57707 0.00000 0.00718 3 R3 0.00303 -0.00303 0.00000 0.01776 4 R4 0.00411 -0.00411 0.00000 0.01841 5 R5 -0.05423 0.05423 -0.00623 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03209 7 R7 0.57516 -0.57516 -0.01405 0.03440 8 R8 -0.00295 0.00295 0.00000 0.03796 9 R9 -0.00402 0.00402 -0.00998 0.04752 10 R10 -0.05423 0.05423 0.00002 0.04765 11 R11 -0.00295 0.00295 0.03722 0.05227 12 R12 -0.00402 0.00402 -0.00001 0.05278 13 R13 0.05453 -0.05453 0.04871 0.05596 14 R14 0.00014 -0.00014 -0.00662 0.06013 15 R15 0.00303 -0.00303 0.00245 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11181 -0.11181 -0.00429 0.07822 18 A2 -0.01581 0.01581 0.00000 0.08111 19 A3 -0.01999 0.01999 -0.00343 0.08258 20 A4 0.00147 -0.00147 0.00221 0.08665 21 A5 0.04191 -0.04191 0.00000 0.08724 22 A6 -0.02313 0.02313 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08593 0.11353 24 A8 -0.00930 0.00930 0.00000 0.12453 25 A9 0.00963 -0.00963 0.00013 0.15980 26 A10 -0.11255 0.11255 0.00000 0.15999 27 A11 0.03245 -0.03245 0.00000 0.17538 28 A12 0.03382 -0.03382 0.05677 0.21959 29 A13 -0.00245 0.00245 -0.00979 0.34402 30 A14 -0.04303 0.04303 0.00019 0.34434 31 A15 0.03512 -0.03512 0.00000 0.34437 32 A16 -0.11255 0.11255 0.00000 0.34437 33 A17 -0.00245 0.00245 -0.00068 0.34439 34 A18 -0.04303 0.04303 -0.00254 0.34441 35 A19 0.03245 -0.03245 0.00000 0.34441 36 A20 0.03382 -0.03382 -0.00002 0.34441 37 A21 0.03512 -0.03512 -0.02924 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00963 -0.00963 -0.01990 0.37541 40 A24 -0.00930 0.00930 0.00000 0.38211 41 A25 0.11181 -0.11181 0.00000 0.40720 42 A26 0.00147 -0.00147 -0.06708 0.42816 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01581 0.01581 0.000001000.00000 45 A29 -0.01999 0.01999 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05517 -0.05517 0.000001000.00000 48 D2 0.05534 -0.05534 0.000001000.00000 49 D3 -0.00845 0.00845 0.000001000.00000 50 D4 -0.00828 0.00828 0.000001000.00000 51 D5 0.17141 -0.17141 0.000001000.00000 52 D6 0.17157 -0.17157 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01325 0.01325 0.000001000.00000 55 D9 -0.00676 0.00676 0.000001000.00000 56 D10 0.01325 -0.01325 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00649 -0.00649 0.000001000.00000 59 D13 0.00676 -0.00676 0.000001000.00000 60 D14 -0.00649 0.00649 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05438 -0.05438 0.000001000.00000 63 D17 -0.00573 0.00573 0.000001000.00000 64 D18 0.16876 -0.16876 0.000001000.00000 65 D19 0.05410 -0.05410 0.000001000.00000 66 D20 -0.00600 0.00600 0.000001000.00000 67 D21 0.16849 -0.16849 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01617 0.01617 0.000001000.00000 70 D24 -0.00639 0.00639 0.000001000.00000 71 D25 0.01618 -0.01618 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.00979 -0.00979 0.000001000.00000 74 D28 0.00639 -0.00639 0.000001000.00000 75 D29 -0.00979 0.00979 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05439 0.05439 0.000001000.00000 78 D32 -0.05411 0.05411 0.000001000.00000 79 D33 0.00572 -0.00572 0.000001000.00000 80 D34 0.00600 -0.00600 0.000001000.00000 81 D35 -0.16877 0.16877 0.000001000.00000 82 D36 -0.16849 0.16849 0.000001000.00000 83 D37 -0.05517 0.05517 0.000001000.00000 84 D38 0.00845 -0.00845 0.000001000.00000 85 D39 -0.17140 0.17140 0.000001000.00000 86 D40 -0.05533 0.05533 0.000001000.00000 87 D41 0.00829 -0.00829 0.000001000.00000 88 D42 -0.17157 0.17157 0.000001000.00000 RFO step: Lambda0=2.982252545D-03 Lambda=-8.83510604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07127944 RMS(Int)= 0.00248238 Iteration 2 RMS(Cart)= 0.00323695 RMS(Int)= 0.00048827 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00048823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68472 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R2 4.51571 0.07195 0.00000 0.20522 0.20522 4.72093 R3 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R4 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R5 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R6 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R7 4.83507 0.09161 0.00000 0.09988 0.09987 4.93494 R8 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R9 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R10 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R11 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R14 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R15 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44933 0.03987 0.00000 0.04335 0.04242 1.49175 A2 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A3 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A4 1.85433 -0.04370 0.00000 -0.05117 -0.05100 1.80333 A5 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A6 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 A7 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A8 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A9 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A10 1.38760 0.03396 0.00000 0.06287 0.06216 1.44977 A11 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A12 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A13 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 A14 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A15 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A16 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A17 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96919 A18 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A19 2.07596 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A20 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09367 A21 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A22 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A23 2.04613 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A24 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A25 1.44932 0.03987 0.00000 0.04335 0.04243 1.49175 A26 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 A27 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A28 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A29 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A30 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 D1 1.89076 -0.05883 0.00000 -0.10374 -0.10402 1.78674 D2 -1.23925 -0.03698 0.00000 -0.06553 -0.06554 -1.30479 D3 0.06231 -0.03059 0.00000 -0.06884 -0.06889 -0.00658 D4 -3.06771 -0.00874 0.00000 -0.03063 -0.03041 -3.09811 D5 -2.68838 -0.02181 0.00000 -0.06664 -0.06704 -2.75542 D6 0.46479 0.00004 0.00000 -0.02844 -0.02856 0.43623 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07604 -0.00342 0.00000 -0.00411 -0.00339 -2.07944 D9 2.10336 0.00014 0.00000 0.00145 0.00193 2.10529 D10 2.07605 0.00342 0.00000 0.00411 0.00339 2.07944 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10378 0.00356 0.00000 0.00556 0.00533 -2.09845 D13 -2.10336 -0.00014 0.00000 -0.00145 -0.00193 -2.10529 D14 2.10378 -0.00356 0.00000 -0.00556 -0.00533 2.09846 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.86065 0.06058 0.00000 0.09394 0.09409 -1.76656 D17 0.13911 0.02373 0.00000 0.05311 0.05315 0.19226 D18 2.59100 0.03112 0.00000 0.04334 0.04375 2.63475 D19 1.26934 0.03869 0.00000 0.05566 0.05564 1.32498 D20 -3.01410 0.00183 0.00000 0.01483 0.01471 -2.99939 D21 -0.56221 0.00922 0.00000 0.00506 0.00531 -0.55690 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04608 0.00360 0.00000 0.01172 0.01038 2.05646 D24 -2.07547 -0.00292 0.00000 -0.00653 -0.00749 -2.08296 D25 -2.04607 -0.00360 0.00000 -0.01172 -0.01038 -2.05646 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.16164 -0.00652 0.00000 -0.01825 -0.01787 2.14377 D28 2.07547 0.00292 0.00000 0.00653 0.00749 2.08296 D29 -2.16164 0.00651 0.00000 0.01825 0.01787 -2.14377 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.86065 -0.06058 0.00000 -0.09394 -0.09409 1.76656 D32 -1.26933 -0.03869 0.00000 -0.05566 -0.05564 -1.32498 D33 -0.13910 -0.02373 0.00000 -0.05311 -0.05315 -0.19225 D34 3.01411 -0.00184 0.00000 -0.01483 -0.01471 2.99940 D35 -2.59099 -0.03112 0.00000 -0.04334 -0.04375 -2.63474 D36 0.56222 -0.00922 0.00000 -0.00506 -0.00531 0.55691 D37 -1.89076 0.05883 0.00000 0.10374 0.10402 -1.78674 D38 -0.06230 0.03059 0.00000 0.06884 0.06888 0.00659 D39 2.68840 0.02181 0.00000 0.06664 0.06703 2.75543 D40 1.23926 0.03698 0.00000 0.06553 0.06554 1.30480 D41 3.06772 0.00874 0.00000 0.03063 0.03041 3.09812 D42 -0.46478 -0.00004 0.00000 0.02844 0.02856 -0.43622 Item Value Threshold Converged? Maximum Force 0.091608 0.000450 NO RMS Force 0.030718 0.000300 NO Maximum Displacement 0.285835 0.001800 NO RMS Displacement 0.072339 0.001200 NO Predicted change in Energy=-1.021990D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121723 -1.953252 -1.973768 2 6 0 1.523551 -0.684230 -1.933296 3 6 0 1.949031 0.431824 -1.228257 4 6 0 0.058690 -0.283898 0.425243 5 6 0 -0.124367 -1.308167 -0.491847 6 6 0 0.313358 -2.637936 -0.391976 7 1 0 2.938075 0.409078 -0.774313 8 1 0 1.728867 1.428414 -1.604395 9 1 0 0.860944 -2.954445 0.492927 10 1 0 -0.166458 -3.428366 -0.964170 11 1 0 -0.624819 -1.040939 -1.407859 12 1 0 0.436403 -0.538105 1.413931 13 1 0 -0.670968 0.519787 0.494766 14 1 0 0.601849 -0.576494 -2.480834 15 1 0 3.032196 -2.132368 -1.406285 16 1 0 1.933855 -2.633145 -2.801332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403519 0.000000 3 C 2.504835 1.386971 0.000000 4 C 3.577444 2.805136 2.611457 0.000000 5 C 2.767156 2.276556 2.805147 1.386972 0.000000 6 C 2.498208 2.767164 3.577460 2.504835 1.403518 7 H 2.772315 2.130597 1.088482 3.195311 3.522396 8 H 3.424389 2.147928 1.087724 3.137026 3.487279 9 H 2.945596 3.388138 3.951358 2.789268 2.156583 10 H 2.903623 3.365356 4.409774 3.445118 2.172580 11 H 2.948908 2.240272 2.970857 2.097750 1.077469 12 H 4.039734 3.522381 3.195303 1.088482 2.130598 13 H 4.473110 3.487271 3.137027 1.087724 2.147928 14 H 2.112486 1.077469 2.097749 2.970845 2.240269 15 H 1.087695 2.156584 2.789269 3.951339 3.388126 16 H 1.087387 2.172580 3.445117 4.409760 3.365348 6 7 8 9 10 6 C 0.000000 7 H 4.039754 0.000000 8 H 4.473123 1.786133 0.000000 9 H 1.087695 4.151344 4.935738 0.000000 10 H 1.087387 4.939651 5.252662 1.844800 0.000000 11 H 2.112485 3.898480 3.417041 3.079282 2.471186 12 H 2.772315 3.455999 3.827264 2.620531 3.791097 13 H 3.424387 3.827272 3.315311 3.796979 4.239214 14 H 2.948915 3.056390 2.461294 3.816417 3.320202 15 H 2.945590 2.620534 3.796984 2.999526 3.479435 16 H 2.903623 3.791093 4.239215 3.479441 2.901526 11 12 13 14 15 11 H 0.000000 12 H 3.056392 0.000000 13 H 2.461296 1.786133 0.000000 14 H 1.694609 3.898467 3.417030 0.000000 15 H 3.816409 4.151317 4.935722 3.079283 0.000000 16 H 3.320195 4.939635 5.252651 2.471188 1.844800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249076 1.254073 0.182399 2 6 0 -1.138278 -0.013747 -0.409397 3 6 0 -1.305757 -1.250080 0.196506 4 6 0 1.305700 -1.250129 0.196508 5 6 0 1.138278 -0.013788 -0.409397 6 6 0 1.249132 1.254027 0.182398 7 1 0 -1.728034 -1.280145 1.199288 8 1 0 -1.657699 -2.097805 -0.387140 9 1 0 1.499797 1.330078 1.238080 10 1 0 1.450808 2.136167 -0.420567 11 1 0 0.847306 -0.029372 -1.446716 12 1 0 1.727965 -1.280213 1.199294 13 1 0 1.657612 -2.097867 -0.387137 14 1 0 -0.847304 -0.029345 -1.446715 15 1 0 -1.499729 1.330137 1.238082 16 1 0 -1.450718 2.136221 -0.420565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266418 3.4181091 2.1836706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9198292369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.509922870 A.U. after 13 cycles Convg = 0.3085D-08 -V/T = 2.0030 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 -0.012913534 0.018925199 0.016697273 2 6 0.058743454 0.016696390 -0.041513374 3 6 0.017678647 -0.017956844 -0.022898410 4 6 -0.014713342 -0.030220724 0.005435529 5 6 -0.047495839 -0.023527663 0.051415169 6 6 0.008416289 0.027001416 -0.001960050 7 1 -0.011709336 -0.005297818 0.006855025 8 1 -0.017203168 -0.009380252 0.012854118 9 1 -0.004758333 0.003080168 -0.008268356 10 1 0.009943376 0.011139258 -0.001419433 11 1 -0.013744569 -0.007348690 0.014918984 12 1 0.008946870 0.002522930 -0.011213636 13 1 0.016329846 0.003316116 -0.016477658 14 1 0.017250617 0.004386535 -0.012192936 15 1 -0.008572960 0.001636158 -0.004931795 16 1 -0.006198017 0.005027820 0.012699550 ------------------------------------------------------------------- Cartesian Forces: Max 0.058743454 RMS 0.019330752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037326913 RMS 0.013799695 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18122 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02504 0.03147 0.04191 0.04781 0.05186 Eigenvalues --- 0.05479 0.05587 0.05940 0.06793 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10196 0.12184 0.15357 0.15971 Eigenvalues --- 0.15982 0.17761 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36935 0.38493 0.39961 Eigenvalues --- 0.40869 0.529521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D39 D6 1 0.58064 -0.57715 -0.17006 0.17005 -0.16960 D42 D35 D18 D36 D21 1 0.16960 0.16583 -0.16582 0.16582 -0.16581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 -0.05474 -0.01048 -0.18122 2 R2 -0.58064 0.58064 0.00000 0.00660 3 R3 0.00310 -0.00310 0.00000 0.01802 4 R4 0.00419 -0.00419 0.00000 0.01848 5 R5 -0.05403 0.05403 -0.00125 0.02000 6 R6 0.00025 -0.00025 -0.02015 0.02504 7 R7 0.57715 -0.57715 0.00000 0.03147 8 R8 -0.00292 0.00292 0.00000 0.04191 9 R9 -0.00399 0.00399 0.01075 0.04781 10 R10 -0.05403 0.05403 0.00000 0.05186 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00336 0.05587 13 R13 0.05474 -0.05474 0.00229 0.05940 14 R14 0.00025 -0.00025 0.00159 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 0.00370 0.07711 17 A1 0.11188 -0.11188 0.00000 0.07937 18 A2 -0.01377 0.01377 -0.00075 0.07945 19 A3 -0.02317 0.02317 0.00401 0.08261 20 A4 -0.00050 0.00050 0.00000 0.08315 21 A5 0.04219 -0.04219 0.01118 0.08407 22 A6 -0.02186 0.02186 0.00000 0.10196 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00907 0.00907 -0.01977 0.15357 25 A9 0.00963 -0.00963 0.00103 0.15971 26 A10 -0.11297 0.11297 0.00000 0.15982 27 A11 0.03031 -0.03031 0.00000 0.17761 28 A12 0.03876 -0.03876 0.00640 0.32046 29 A13 -0.00007 0.00007 -0.01263 0.34347 30 A14 -0.04404 0.04404 -0.00030 0.34434 31 A15 0.03381 -0.03381 0.00000 0.34437 32 A16 -0.11297 0.11297 0.00000 0.34437 33 A17 -0.00007 0.00007 0.00016 0.34440 34 A18 -0.04404 0.04404 -0.00072 0.34440 35 A19 0.03031 -0.03031 0.00000 0.34441 36 A20 0.03876 -0.03876 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00356 0.36935 39 A23 0.00963 -0.00963 0.00000 0.38493 40 A24 -0.00907 0.00907 -0.01030 0.39961 41 A25 0.11188 -0.11188 0.00000 0.40869 42 A26 -0.00050 0.00050 -0.05247 0.52952 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01377 0.01377 0.000001000.00000 45 A29 -0.02317 0.02317 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05496 -0.05496 0.000001000.00000 48 D2 0.05451 -0.05451 0.000001000.00000 49 D3 -0.00640 0.00640 0.000001000.00000 50 D4 -0.00685 0.00685 0.000001000.00000 51 D5 0.17006 -0.17006 0.000001000.00000 52 D6 0.16960 -0.16960 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01121 0.01121 0.000001000.00000 55 D9 -0.00346 0.00346 0.000001000.00000 56 D10 0.01121 -0.01121 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00776 -0.00776 0.000001000.00000 59 D13 0.00346 -0.00346 0.000001000.00000 60 D14 -0.00776 0.00776 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05318 -0.05318 0.000001000.00000 63 D17 -0.00429 0.00429 0.000001000.00000 64 D18 0.16582 -0.16582 0.000001000.00000 65 D19 0.05317 -0.05317 0.000001000.00000 66 D20 -0.00430 0.00430 0.000001000.00000 67 D21 0.16581 -0.16581 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01354 0.01354 0.000001000.00000 70 D24 -0.00210 0.00210 0.000001000.00000 71 D25 0.01354 -0.01354 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01144 -0.01144 0.000001000.00000 74 D28 0.00210 -0.00210 0.000001000.00000 75 D29 -0.01144 0.01144 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05318 0.05318 0.000001000.00000 78 D32 -0.05318 0.05318 0.000001000.00000 79 D33 0.00428 -0.00428 0.000001000.00000 80 D34 0.00429 -0.00429 0.000001000.00000 81 D35 -0.16583 0.16583 0.000001000.00000 82 D36 -0.16582 0.16582 0.000001000.00000 83 D37 -0.05496 0.05496 0.000001000.00000 84 D38 0.00641 -0.00641 0.000001000.00000 85 D39 -0.17005 0.17005 0.000001000.00000 86 D40 -0.05450 0.05450 0.000001000.00000 87 D41 0.00686 -0.00686 0.000001000.00000 88 D42 -0.16960 0.16960 0.000001000.00000 RFO step: Lambda0=6.038197286D-04 Lambda=-2.04906717D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530634 RMS(Int)= 0.00391107 Iteration 2 RMS(Cart)= 0.00400595 RMS(Int)= 0.00155918 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00155909 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R2 4.72093 0.02134 0.00000 0.00513 0.00503 4.72596 R3 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R4 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R5 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R6 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R7 4.93494 0.02988 0.00000 -0.08999 -0.08989 4.84505 R8 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R9 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R10 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R11 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R12 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04049 R13 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R14 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R15 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 A1 1.49175 0.01492 0.00000 0.03535 0.03950 1.53125 A2 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A3 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A4 1.80333 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A5 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A6 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 A7 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A8 2.02677 -0.00359 0.00000 0.02775 0.02666 2.05342 A9 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A10 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A11 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A12 2.09368 -0.00191 0.00000 0.00948 0.00967 2.10335 A13 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 A14 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A15 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A16 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A17 1.96919 -0.02358 0.00000 -0.07372 -0.07541 1.89378 A18 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A19 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A20 2.09367 -0.00191 0.00000 0.00948 0.00968 2.10335 A21 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A22 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A23 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A24 2.02677 -0.00359 0.00000 0.02776 0.02666 2.05342 A25 1.49175 0.01492 0.00000 0.03536 0.03950 1.53125 A26 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78130 A27 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A28 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A29 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A30 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 D1 1.78674 -0.02751 0.00000 -0.11432 -0.11340 1.67335 D2 -1.30479 -0.01411 0.00000 -0.01500 -0.01516 -1.31995 D3 -0.00658 -0.01483 0.00000 -0.11074 -0.11075 -0.11733 D4 -3.09811 -0.00143 0.00000 -0.01142 -0.01251 -3.11062 D5 -2.75542 -0.01545 0.00000 -0.15351 -0.15225 -2.90767 D6 0.43623 -0.00205 0.00000 -0.05419 -0.05401 0.38222 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07944 -0.00153 0.00000 -0.01267 -0.01266 -2.09210 D9 2.10529 0.00020 0.00000 0.00408 0.00365 2.10894 D10 2.07944 0.00153 0.00000 0.01267 0.01266 2.09210 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09845 0.00172 0.00000 0.01674 0.01631 -2.08214 D13 -2.10529 -0.00020 0.00000 -0.00408 -0.00365 -2.10894 D14 2.09846 -0.00172 0.00000 -0.01674 -0.01632 2.08214 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.76656 0.02840 0.00000 0.10750 0.10562 -1.66094 D17 0.19226 0.00833 0.00000 0.05378 0.05325 0.24551 D18 2.63475 0.02262 0.00000 0.15480 0.15384 2.78859 D19 1.32498 0.01497 0.00000 0.00805 0.00698 1.33196 D20 -2.99939 -0.00510 0.00000 -0.04567 -0.04539 -3.04478 D21 -0.55690 0.00919 0.00000 0.05535 0.05520 -0.50170 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05646 0.00176 0.00000 0.03528 0.03381 2.09027 D24 -2.08296 -0.00213 0.00000 -0.02393 -0.02249 -2.10545 D25 -2.05646 -0.00176 0.00000 -0.03528 -0.03382 -2.09027 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.14377 -0.00389 0.00000 -0.05921 -0.05631 2.08746 D28 2.08296 0.00213 0.00000 0.02393 0.02249 2.10545 D29 -2.14377 0.00389 0.00000 0.05920 0.05630 -2.08746 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.76656 -0.02840 0.00000 -0.10750 -0.10562 1.66094 D32 -1.32498 -0.01497 0.00000 -0.00805 -0.00698 -1.33196 D33 -0.19225 -0.00833 0.00000 -0.05378 -0.05325 -0.24550 D34 2.99940 0.00510 0.00000 0.04567 0.04538 3.04478 D35 -2.63474 -0.02262 0.00000 -0.15480 -0.15384 -2.78858 D36 0.55691 -0.00919 0.00000 -0.05535 -0.05520 0.50170 D37 -1.78674 0.02751 0.00000 0.11432 0.11339 -1.67335 D38 0.00659 0.01483 0.00000 0.11074 0.11074 0.11733 D39 2.75543 0.01545 0.00000 0.15350 0.15225 2.90768 D40 1.30480 0.01411 0.00000 0.01499 0.01516 1.31995 D41 3.09812 0.00143 0.00000 0.01141 0.01251 3.11063 D42 -0.43622 0.00205 0.00000 0.05418 0.05401 -0.38221 Item Value Threshold Converged? Maximum Force 0.037327 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.201524 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.180849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119797 -1.923820 -1.965335 2 6 0 1.533963 -0.667993 -2.004940 3 6 0 1.935001 0.388349 -1.225551 4 6 0 0.079091 -0.314335 0.397831 5 6 0 -0.196982 -1.323363 -0.490865 6 6 0 0.309506 -2.609232 -0.381855 7 1 0 2.883756 0.334501 -0.706909 8 1 0 1.687401 1.401363 -1.505584 9 1 0 0.871927 -2.889342 0.496178 10 1 0 -0.097287 -3.415027 -0.970013 11 1 0 -0.731461 -1.068344 -1.399170 12 1 0 0.530379 -0.556533 1.351616 13 1 0 -0.567672 0.547548 0.466952 14 1 0 0.625803 -0.554455 -2.586381 15 1 0 3.008821 -2.080274 -1.372984 16 1 0 1.919887 -2.651285 -2.734456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386316 0.000000 3 C 2.434657 1.372638 0.000000 4 C 3.512759 2.831083 2.563891 0.000000 5 C 2.811063 2.391255 2.831090 1.372638 0.000000 6 C 2.500870 2.811068 3.512769 2.434657 1.386316 7 H 2.695790 2.124104 1.082601 3.083438 3.505158 8 H 3.384550 2.134275 1.079778 3.025437 3.464777 9 H 2.923774 3.410025 3.851978 2.696094 2.137548 10 H 2.851285 3.358310 4.319856 3.393582 2.148158 11 H 3.030190 2.378945 3.043372 2.110625 1.084306 12 H 3.924014 3.505149 3.083432 1.082601 2.124104 13 H 4.387045 3.464773 3.025439 1.079778 2.134275 14 H 2.119641 1.084306 2.110625 3.043366 2.378945 15 H 1.079686 2.137549 2.696094 3.851966 3.410017 16 H 1.077366 2.148158 3.393582 4.319848 3.358305 6 7 8 9 10 6 C 0.000000 7 H 3.924027 0.000000 8 H 4.387052 1.790905 0.000000 9 H 1.079686 3.985980 4.804393 0.000000 10 H 1.077366 4.797374 5.164257 1.834513 0.000000 11 H 2.119641 3.939161 3.458564 3.078836 2.468456 12 H 2.695788 3.251131 3.651800 2.508072 3.735627 13 H 3.384549 3.651807 3.115325 3.726327 4.241241 14 H 3.030195 3.069367 2.473932 3.874848 3.364279 15 H 2.923770 2.508074 3.726329 2.952062 3.404681 16 H 2.851285 3.735627 4.241242 3.404686 2.786674 11 12 13 14 15 11 H 0.000000 12 H 3.069367 0.000000 13 H 2.473932 1.790905 0.000000 14 H 1.875024 3.939153 3.458559 0.000000 15 H 3.874841 3.985963 4.804384 3.078836 0.000000 16 H 3.364273 4.797364 5.164251 2.468456 1.834513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250420 1.219251 0.196624 2 6 0 -1.195627 -0.008093 -0.445637 3 6 0 -1.281960 -1.215196 0.202117 4 6 0 1.281930 -1.215220 0.202117 5 6 0 1.195627 -0.008115 -0.445637 6 6 0 1.250450 1.219227 0.196624 7 1 0 -1.625584 -1.242872 1.228363 8 1 0 -1.557685 -2.108672 -0.337880 9 1 0 1.476049 1.260600 1.251667 10 1 0 1.393360 2.129288 -0.362019 11 1 0 0.937512 -0.013911 -1.498757 12 1 0 1.625547 -1.242904 1.228365 13 1 0 1.557640 -2.108702 -0.337880 14 1 0 -0.937512 -0.013896 -1.498757 15 1 0 -1.476013 1.260630 1.251667 16 1 0 -1.393313 2.129314 -0.362019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553944 3.3813463 2.2252816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0966995679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.544176064 A.U. after 12 cycles Convg = 0.8032D-08 -V/T = 2.0023 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 -0.016547608 0.008887708 0.008617416 2 6 0.038702039 0.002823730 -0.025972266 3 6 0.005994586 0.000583141 -0.007731122 4 6 -0.007605691 -0.004566044 0.004165739 5 6 -0.026784328 -0.021970535 0.031309238 6 6 0.005166532 0.017109398 -0.010376316 7 1 -0.008313268 -0.005090228 0.004670634 8 1 -0.012906579 -0.005329134 0.008238040 9 1 -0.001797973 0.001147606 -0.004222972 10 1 0.005469558 0.004385228 -0.001994081 11 1 -0.006960130 -0.006030032 0.015209820 12 1 0.006699427 0.000593936 -0.008461329 13 1 0.010285081 0.003451711 -0.012047940 14 1 0.016668596 0.002916269 -0.005458446 15 1 -0.004239984 0.000223095 -0.002086985 16 1 -0.003830259 0.000864152 0.006140572 ------------------------------------------------------------------- Cartesian Forces: Max 0.038702039 RMS 0.012032656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020334079 RMS 0.008783174 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23452 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06153 0.07311 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12371 0.15590 0.15806 Eigenvalues --- 0.15906 0.17466 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38580 0.39315 0.40708 Eigenvalues --- 0.41676 0.524331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58917 -0.53506 -0.17123 -0.17123 0.16924 R1 D35 D18 D36 D21 1 0.16924 -0.14803 0.14802 -0.14079 0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16924 -0.00096 -0.23452 2 R2 -0.57692 -0.53506 0.00000 0.00627 3 R3 0.00293 -0.00473 -0.03691 0.01107 4 R4 0.00400 -0.00499 0.00000 0.01804 5 R5 -0.05449 -0.17123 0.00000 0.01905 6 R6 -0.00004 0.02152 -0.01004 0.02125 7 R7 0.57778 0.58917 0.00000 0.03354 8 R8 -0.00306 -0.00217 0.00000 0.04287 9 R9 -0.00416 -0.00591 -0.01761 0.05175 10 R10 -0.05449 -0.17123 0.00000 0.05625 11 R11 -0.00306 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 0.00118 0.05727 13 R13 0.05404 0.16924 -0.00166 0.06153 14 R14 -0.00004 0.02152 0.00367 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01040 0.07781 17 A1 0.11240 0.10643 0.00000 0.07859 18 A2 -0.01254 -0.02279 -0.00010 0.08095 19 A3 -0.02018 -0.01580 0.00000 0.08098 20 A4 0.00021 0.02203 -0.00372 0.08185 21 A5 0.03844 0.00177 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00004 -0.05120 0.00000 0.12371 24 A8 -0.00944 0.03272 -0.02091 0.15590 25 A9 0.00942 0.01720 0.00000 0.15806 26 A10 -0.11151 -0.11626 0.00597 0.15906 27 A11 0.02480 0.03240 0.00000 0.17466 28 A12 0.03408 0.03124 0.00978 0.32047 29 A13 -0.00182 0.00889 -0.00939 0.34413 30 A14 -0.03947 -0.02214 0.00118 0.34436 31 A15 0.02824 0.01154 -0.00001 0.34437 32 A16 -0.11151 -0.11626 0.00002 0.34437 33 A17 -0.00183 0.00888 0.00042 0.34441 34 A18 -0.03947 -0.02214 0.00000 0.34441 35 A19 0.02480 0.03240 0.00000 0.34441 36 A20 0.03408 0.03124 -0.00711 0.34467 37 A21 0.02824 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05120 0.00000 0.38580 39 A23 0.00942 0.01720 0.01256 0.39315 40 A24 -0.00944 0.03272 0.00000 0.40708 41 A25 0.11241 0.10643 -0.01173 0.41676 42 A26 0.00021 0.02202 -0.06175 0.52433 43 A27 0.03844 0.00177 0.000001000.00000 44 A28 -0.01254 -0.02279 0.000001000.00000 45 A29 -0.02018 -0.01580 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 0.05853 0.06277 0.000001000.00000 48 D2 0.05828 0.07119 0.000001000.00000 49 D3 -0.00523 -0.02184 0.000001000.00000 50 D4 -0.00548 -0.01342 0.000001000.00000 51 D5 0.16969 0.12779 0.000001000.00000 52 D6 0.16944 0.13621 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01230 -0.00214 0.000001000.00000 55 D9 -0.00421 -0.00182 0.000001000.00000 56 D10 0.01230 0.00214 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00809 0.00032 0.000001000.00000 59 D13 0.00421 0.00182 0.000001000.00000 60 D14 -0.00809 -0.00032 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06030 0.05617 0.000001000.00000 63 D17 -0.00250 0.00399 0.000001000.00000 64 D18 0.16925 0.14802 0.000001000.00000 65 D19 0.05906 0.04893 0.000001000.00000 66 D20 -0.00374 -0.00325 0.000001000.00000 67 D21 0.16801 0.14078 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01288 -0.00520 0.000001000.00000 70 D24 -0.00201 0.00078 0.000001000.00000 71 D25 0.01288 0.00520 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01087 0.00598 0.000001000.00000 74 D28 0.00201 -0.00078 0.000001000.00000 75 D29 -0.01087 -0.00598 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.06031 -0.05617 0.000001000.00000 78 D32 -0.05906 -0.04893 0.000001000.00000 79 D33 0.00249 -0.00400 0.000001000.00000 80 D34 0.00373 0.00325 0.000001000.00000 81 D35 -0.16926 -0.14803 0.000001000.00000 82 D36 -0.16802 -0.14079 0.000001000.00000 83 D37 -0.05852 -0.06276 0.000001000.00000 84 D38 0.00524 0.02185 0.000001000.00000 85 D39 -0.16969 -0.12778 0.000001000.00000 86 D40 -0.05827 -0.07118 0.000001000.00000 87 D41 0.00548 0.01343 0.000001000.00000 88 D42 -0.16944 -0.13620 0.000001000.00000 RFO step: Lambda0=3.939414097D-06 Lambda=-4.23874181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394950 RMS(Int)= 0.00369889 Iteration 2 RMS(Cart)= 0.00420632 RMS(Int)= 0.00144589 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144581 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R2 4.72596 0.00986 0.00000 -0.11091 -0.11064 4.61532 R3 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R4 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R5 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R6 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R7 4.84505 0.01159 0.00000 -0.13839 -0.13865 4.70640 R8 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R9 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R10 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R14 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R15 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53125 0.01133 0.00000 0.05981 0.06222 1.59348 A2 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A3 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A4 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73238 A5 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A6 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 A7 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A8 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A9 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A10 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A11 2.08264 -0.00154 0.00000 0.00213 0.00316 2.08580 A12 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A13 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A14 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A15 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A16 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A17 1.89378 -0.01814 0.00000 -0.09859 -0.09988 1.79390 A18 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A19 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A20 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A21 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A22 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A23 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A24 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A25 1.53125 0.01133 0.00000 0.05981 0.06223 1.59348 A26 1.78130 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A27 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A28 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A29 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A30 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 D1 1.67335 -0.02033 0.00000 -0.12361 -0.12302 1.55033 D2 -1.31995 -0.01081 0.00000 -0.03684 -0.03675 -1.35670 D3 -0.11733 -0.01044 0.00000 -0.10196 -0.10197 -0.21929 D4 -3.11062 -0.00091 0.00000 -0.01519 -0.01570 -3.12632 D5 -2.90767 -0.01077 0.00000 -0.12072 -0.11988 -3.02755 D6 0.38222 -0.00125 0.00000 -0.03395 -0.03361 0.34860 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09210 -0.00054 0.00000 -0.00450 -0.00383 -2.09593 D9 2.10894 0.00084 0.00000 0.01391 0.01358 2.12253 D10 2.09210 0.00054 0.00000 0.00450 0.00383 2.09593 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08214 0.00138 0.00000 0.01841 0.01741 -2.06473 D13 -2.10894 -0.00084 0.00000 -0.01391 -0.01358 -2.12253 D14 2.08214 -0.00138 0.00000 -0.01841 -0.01741 2.06473 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.66094 0.02031 0.00000 0.12093 0.12024 -1.54070 D17 0.24551 0.00558 0.00000 0.04520 0.04473 0.29024 D18 2.78859 0.01618 0.00000 0.15667 0.15623 2.94482 D19 1.33196 0.01074 0.00000 0.03405 0.03394 1.36590 D20 -3.04478 -0.00399 0.00000 -0.04168 -0.04157 -3.08635 D21 -0.50170 0.00661 0.00000 0.06979 0.06993 -0.43177 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09027 0.00012 0.00000 0.01361 0.01136 2.10163 D24 -2.10545 -0.00191 0.00000 -0.02572 -0.02381 -2.12926 D25 -2.09027 -0.00012 0.00000 -0.01361 -0.01136 -2.10163 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.08746 -0.00203 0.00000 -0.03933 -0.03517 2.05229 D28 2.10545 0.00191 0.00000 0.02572 0.02381 2.12926 D29 -2.08746 0.00203 0.00000 0.03933 0.03517 -2.05229 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.66094 -0.02031 0.00000 -0.12093 -0.12024 1.54070 D32 -1.33196 -0.01074 0.00000 -0.03405 -0.03394 -1.36590 D33 -0.24550 -0.00558 0.00000 -0.04520 -0.04473 -0.29023 D34 3.04478 0.00399 0.00000 0.04168 0.04157 3.08635 D35 -2.78858 -0.01618 0.00000 -0.15667 -0.15623 -2.94481 D36 0.50170 -0.00661 0.00000 -0.06979 -0.06993 0.43177 D37 -1.67335 0.02033 0.00000 0.12361 0.12302 -1.55033 D38 0.11733 0.01044 0.00000 0.10196 0.10196 0.21930 D39 2.90768 0.01077 0.00000 0.12072 0.11988 3.02755 D40 1.31995 0.01081 0.00000 0.03684 0.03675 1.35670 D41 3.11063 0.00091 0.00000 0.01519 0.01570 3.12633 D42 -0.38221 0.00125 0.00000 0.03395 0.03361 -0.34860 Item Value Threshold Converged? Maximum Force 0.020334 0.000450 NO RMS Force 0.008783 0.000300 NO Maximum Displacement 0.221196 0.001800 NO RMS Displacement 0.074661 0.001200 NO Predicted change in Energy=-2.510895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094502 -1.921808 -1.947149 2 6 0 1.557812 -0.653781 -2.061335 3 6 0 1.906221 0.366461 -1.209985 4 6 0 0.103423 -0.316112 0.366941 5 6 0 -0.255460 -1.340319 -0.475247 6 6 0 0.326592 -2.591172 -0.400740 7 1 0 2.795102 0.275680 -0.609311 8 1 0 1.624446 1.384596 -1.413374 9 1 0 0.929670 -2.842801 0.452988 10 1 0 -0.034883 -3.410460 -0.994143 11 1 0 -0.844122 -1.104212 -1.346511 12 1 0 0.647431 -0.537468 1.269280 13 1 0 -0.473476 0.590283 0.421701 14 1 0 0.693709 -0.521961 -2.691668 15 1 0 2.947997 -2.078626 -1.312463 16 1 0 1.892965 -2.680541 -2.680451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381654 0.000000 3 C 2.411439 1.373710 0.000000 4 C 3.449300 2.850577 2.490518 0.000000 5 C 2.833187 2.504988 2.850579 1.373710 0.000000 6 C 2.442322 2.833189 3.449304 2.411439 1.381654 7 H 2.666385 2.122064 1.076642 2.923768 3.454758 8 H 3.382037 2.139923 1.075808 2.894035 3.440827 9 H 2.822361 3.392372 3.744128 2.659745 2.126877 10 H 2.767415 3.357805 4.252012 3.383293 2.145551 11 H 3.108817 2.546203 3.121843 2.110655 1.077669 12 H 3.788909 3.454753 2.923764 1.076642 2.122064 13 H 4.303088 3.440827 2.894037 1.075808 2.139923 14 H 2.115680 1.077669 2.110655 3.121842 2.546203 15 H 1.075115 2.126877 2.659746 3.744123 3.392368 16 H 1.074255 2.145551 3.383292 4.252009 3.357803 6 7 8 9 10 6 C 0.000000 7 H 3.788916 0.000000 8 H 4.303090 1.801845 0.000000 9 H 1.075115 3.785926 4.672998 0.000000 10 H 1.074255 4.663104 5.091335 1.829423 0.000000 11 H 2.115680 3.961252 3.506061 3.067120 2.469375 12 H 2.666384 2.966952 3.441733 2.461818 3.720580 13 H 3.382037 3.441738 2.898225 3.708890 4.266488 14 H 3.108819 3.064032 2.476946 3.915462 3.428683 15 H 2.822358 2.461819 3.708891 2.788266 3.282177 16 H 2.767416 3.720580 4.266488 3.282180 2.663271 11 12 13 14 15 11 H 0.000000 12 H 3.064032 0.000000 13 H 2.476947 1.801845 0.000000 14 H 2.124473 3.961249 3.506062 0.000000 15 H 3.915458 3.785917 4.672994 3.067120 0.000000 16 H 3.428681 4.663099 5.091333 2.469374 1.829422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221155 1.206914 0.202400 2 6 0 -1.252494 -0.003035 -0.463940 3 6 0 -1.245265 -1.204405 0.202197 4 6 0 1.245253 -1.204414 0.202197 5 6 0 1.252494 -0.003045 -0.463940 6 6 0 1.221167 1.206904 0.202400 7 1 0 -1.483484 -1.230189 1.251838 8 1 0 -1.449121 -2.128326 -0.309833 9 1 0 1.394141 1.229970 1.263259 10 1 0 1.331645 2.136508 -0.324529 11 1 0 1.062236 -0.004722 -1.524680 12 1 0 1.483468 -1.230201 1.251839 13 1 0 1.449104 -2.128337 -0.309833 14 1 0 -1.062237 -0.004713 -1.524680 15 1 0 -1.394125 1.229981 1.263259 16 1 0 -1.331626 2.136519 -0.324529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804770 3.4220959 2.2632774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9222548052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.568973554 A.U. after 13 cycles Convg = 0.1299D-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 -0.017952621 0.003822962 0.006043252 2 6 0.029841544 0.000678638 -0.008574059 3 6 -0.004245999 0.000548687 -0.002429969 4 6 -0.002241419 0.001307656 -0.004183013 5 6 -0.009559957 -0.014239635 0.025890769 6 6 0.004883741 0.012469525 -0.013932066 7 1 -0.004075266 -0.003156401 0.003275037 8 1 -0.008050577 -0.003591162 0.003723715 9 1 -0.000190002 -0.000501625 -0.001593451 10 1 0.002050207 0.002210024 -0.000741902 11 1 -0.006120765 -0.003321714 0.007945377 12 1 0.004449698 0.000071332 -0.004181972 13 1 0.005224463 0.001435093 -0.007888111 14 1 0.008894710 0.002363417 -0.005188790 15 1 -0.001252427 -0.000903794 -0.000664191 16 1 -0.001655329 0.000806998 0.002499375 ------------------------------------------------------------------- Cartesian Forces: Max 0.029841544 RMS 0.008203465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013873415 RMS 0.005609727 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23377 0.00607 0.01449 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05559 0.05718 Eigenvalues --- 0.05766 0.05968 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07785 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09664 0.12963 0.15515 0.15523 Eigenvalues --- 0.15725 0.17633 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38601 0.39248 0.40632 Eigenvalues --- 0.41696 0.518741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59375 -0.53495 -0.17124 -0.17124 0.16890 R1 D35 D18 D36 D21 1 0.16890 -0.14495 0.14495 -0.14090 0.14090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.16890 -0.00182 -0.23377 2 R2 -0.57694 -0.53495 0.00000 0.00607 3 R3 0.00298 -0.00469 -0.02751 0.01449 4 R4 0.00406 -0.00500 0.00000 0.01759 5 R5 -0.05428 -0.17124 0.00000 0.01944 6 R6 -0.00002 0.02161 -0.01444 0.02306 7 R7 0.57697 0.59375 0.00000 0.03568 8 R8 -0.00303 -0.00207 0.00000 0.04485 9 R9 -0.00411 -0.00587 -0.01295 0.05559 10 R10 -0.05428 -0.17124 -0.00751 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05766 12 R12 -0.00411 -0.00587 0.00000 0.05968 13 R13 0.05415 0.16890 0.00095 0.06457 14 R14 -0.00002 0.02162 0.00299 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00500 0.00000 0.07737 17 A1 0.11080 0.10457 -0.00456 0.07785 18 A2 -0.01086 -0.02111 0.00000 0.07874 19 A3 -0.02090 -0.01626 -0.00086 0.08000 20 A4 0.00203 0.02381 -0.00145 0.08429 21 A5 0.03768 0.00151 0.00098 0.08599 22 A6 -0.01769 -0.00535 0.00000 0.09664 23 A7 -0.00004 -0.04964 0.00000 0.12963 24 A8 -0.00955 0.03101 0.00002 0.15515 25 A9 0.00954 0.01690 0.00735 0.15523 26 A10 -0.11026 -0.11043 0.00847 0.15725 27 A11 0.01783 0.02541 0.00000 0.17633 28 A12 0.03023 0.02616 0.00991 0.31966 29 A13 -0.00263 0.00865 -0.00295 0.34422 30 A14 -0.03793 -0.02278 0.00000 0.34437 31 A15 0.02309 0.00801 0.00000 0.34437 32 A16 -0.11026 -0.11043 -0.00073 0.34438 33 A17 -0.00263 0.00865 0.00000 0.34441 34 A18 -0.03793 -0.02278 0.00000 0.34441 35 A19 0.01783 0.02541 0.00015 0.34444 36 A20 0.03023 0.02616 -0.00314 0.34463 37 A21 0.02309 0.00801 0.00000 0.34598 38 A22 -0.00004 -0.04964 0.00000 0.38601 39 A23 0.00954 0.01690 0.00699 0.39248 40 A24 -0.00955 0.03101 0.00000 0.40632 41 A25 0.11080 0.10457 -0.00603 0.41696 42 A26 0.00203 0.02381 -0.03484 0.51874 43 A27 0.03768 0.00151 0.000001000.00000 44 A28 -0.01086 -0.02111 0.000001000.00000 45 A29 -0.02090 -0.01626 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06061 0.06649 0.000001000.00000 48 D2 0.05963 0.07232 0.000001000.00000 49 D3 -0.00447 -0.01875 0.000001000.00000 50 D4 -0.00545 -0.01293 0.000001000.00000 51 D5 0.17089 0.13093 0.000001000.00000 52 D6 0.16991 0.13676 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01150 -0.00241 0.000001000.00000 55 D9 -0.00270 -0.00212 0.000001000.00000 56 D10 0.01150 0.00241 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00880 0.00029 0.000001000.00000 59 D13 0.00270 0.00213 0.000001000.00000 60 D14 -0.00880 -0.00029 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06157 0.05290 0.000001000.00000 63 D17 -0.00343 0.00207 0.000001000.00000 64 D18 0.17078 0.14495 0.000001000.00000 65 D19 0.06009 0.04885 0.000001000.00000 66 D20 -0.00490 -0.00198 0.000001000.00000 67 D21 0.16931 0.14090 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01126 -0.00190 0.000001000.00000 70 D24 -0.00076 0.00153 0.000001000.00000 71 D25 0.01126 0.00190 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01050 0.00343 0.000001000.00000 74 D28 0.00076 -0.00153 0.000001000.00000 75 D29 -0.01050 -0.00343 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.06157 -0.05290 0.000001000.00000 78 D32 -0.06010 -0.04886 0.000001000.00000 79 D33 0.00342 -0.00207 0.000001000.00000 80 D34 0.00490 0.00198 0.000001000.00000 81 D35 -0.17079 -0.14495 0.000001000.00000 82 D36 -0.16932 -0.14090 0.000001000.00000 83 D37 -0.06060 -0.06649 0.000001000.00000 84 D38 0.00447 0.01875 0.000001000.00000 85 D39 -0.17088 -0.13093 0.000001000.00000 86 D40 -0.05962 -0.07231 0.000001000.00000 87 D41 0.00545 0.01293 0.000001000.00000 88 D42 -0.16990 -0.13676 0.000001000.00000 RFO step: Lambda0=1.421922114D-05 Lambda=-2.82151732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06561123 RMS(Int)= 0.00219082 Iteration 2 RMS(Cart)= 0.00300676 RMS(Int)= 0.00069326 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R2 4.61532 0.00121 0.00000 -0.15746 -0.15737 4.45795 R3 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R4 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R5 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R6 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R7 4.70640 0.00087 0.00000 -0.16646 -0.16656 4.53984 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R10 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R14 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 A1 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A2 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A3 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11493 A4 1.73238 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A5 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A6 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 A7 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A8 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A9 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A11 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A12 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A13 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A14 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A15 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A16 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A17 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A18 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A19 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A20 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A21 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A22 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A23 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A25 1.59348 0.00750 0.00000 0.05634 0.05639 1.64987 A26 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A27 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A28 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A29 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11494 A30 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 D1 1.55033 -0.01387 0.00000 -0.10419 -0.10421 1.44612 D2 -1.35670 -0.00790 0.00000 -0.04905 -0.04905 -1.40575 D3 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D4 -3.12632 -0.00090 0.00000 -0.02388 -0.02396 3.13290 D5 -3.02755 -0.00619 0.00000 -0.07095 -0.07095 -3.09850 D6 0.34860 -0.00021 0.00000 -0.01581 -0.01578 0.33282 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09593 -0.00046 0.00000 -0.00554 -0.00471 -2.10064 D9 2.12253 0.00038 0.00000 0.00653 0.00698 2.12950 D10 2.09593 0.00046 0.00000 0.00554 0.00471 2.10064 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.06473 0.00084 0.00000 0.01207 0.01169 -2.05304 D13 -2.12253 -0.00038 0.00000 -0.00653 -0.00698 -2.12950 D14 2.06473 -0.00084 0.00000 -0.01207 -0.01169 2.05304 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.54070 0.01377 0.00000 0.10310 0.10308 -1.43763 D17 0.29024 0.00378 0.00000 0.03991 0.03980 0.33004 D18 2.94482 0.01006 0.00000 0.10874 0.10884 3.05365 D19 1.36590 0.00777 0.00000 0.04815 0.04816 1.41406 D20 -3.08635 -0.00222 0.00000 -0.01504 -0.01512 -3.10146 D21 -0.43177 0.00406 0.00000 0.05379 0.05392 -0.37785 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10163 -0.00011 0.00000 0.00639 0.00482 2.10645 D24 -2.12926 -0.00056 0.00000 -0.00836 -0.00762 -2.13688 D25 -2.10163 0.00011 0.00000 -0.00639 -0.00482 -2.10646 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D28 2.12926 0.00056 0.00000 0.00836 0.00762 2.13688 D29 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.54070 -0.01377 0.00000 -0.10310 -0.10308 1.43763 D32 -1.36590 -0.00777 0.00000 -0.04815 -0.04816 -1.41406 D33 -0.29023 -0.00378 0.00000 -0.03991 -0.03980 -0.33003 D34 3.08635 0.00222 0.00000 0.01504 0.01511 3.10147 D35 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D36 0.43177 -0.00406 0.00000 -0.05379 -0.05392 0.37785 D37 -1.55033 0.01387 0.00000 0.10419 0.10421 -1.44612 D38 0.21930 0.00687 0.00000 0.07902 0.07912 0.29842 D39 3.02755 0.00619 0.00000 0.07094 0.07094 3.09850 D40 1.35670 0.00790 0.00000 0.04905 0.04905 1.40575 D41 3.12633 0.00090 0.00000 0.02388 0.02396 -3.13290 D42 -0.34860 0.00021 0.00000 0.01581 0.01578 -0.33282 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.196539 0.001800 NO RMS Displacement 0.065682 0.001200 NO Predicted change in Energy=-1.476777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061711 -1.929771 -1.922324 2 6 0 1.584871 -0.645572 -2.083676 3 6 0 1.872015 0.351178 -1.186104 4 6 0 0.133018 -0.307238 0.335015 5 6 0 -0.280494 -1.351832 -0.452022 6 6 0 0.354081 -2.576310 -0.428642 7 1 0 2.705202 0.240851 -0.515628 8 1 0 1.563702 1.364467 -1.361160 9 1 0 1.000914 -2.820757 0.393687 10 1 0 -0.002138 -3.397743 -1.019427 11 1 0 -0.930041 -1.134297 -1.283288 12 1 0 0.751435 -0.498881 1.193353 13 1 0 -0.414713 0.615403 0.369381 14 1 0 0.767721 -0.491494 -2.768338 15 1 0 2.881476 -2.108743 -1.251261 16 1 0 1.863171 -2.691503 -2.651033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379340 0.000000 3 C 2.404316 1.371713 0.000000 4 C 3.383497 2.841199 2.402379 0.000000 5 C 2.825195 2.576952 2.841199 1.371713 0.000000 6 C 2.359046 2.825195 3.383498 2.404315 1.379340 7 H 2.665421 2.121240 1.075133 2.764078 3.384533 8 H 3.378598 2.136055 1.073525 2.778213 3.406739 9 H 2.698713 3.348098 3.649072 2.659787 2.124845 10 H 2.688799 3.350473 4.194596 3.376982 2.141304 11 H 3.160970 2.684074 3.172948 2.105475 1.077143 12 H 3.670383 3.384531 2.764076 1.075133 2.121240 13 H 4.226405 3.406741 2.778214 1.073525 2.136055 14 H 2.111585 1.077143 2.105475 3.172948 2.684075 15 H 1.074417 2.124846 2.659787 3.649070 3.348096 16 H 1.072693 2.141304 3.376982 4.194596 3.350473 6 7 8 9 10 6 C 0.000000 7 H 3.670386 0.000000 8 H 4.226405 1.811204 0.000000 9 H 1.074417 3.620068 4.572999 0.000000 10 H 1.072693 4.563208 5.024667 1.826449 0.000000 11 H 2.111585 3.961732 3.531096 3.063491 2.460450 12 H 2.665421 2.699078 3.264565 2.468362 3.723932 13 H 3.378597 3.264568 2.733130 3.716421 4.266655 14 H 3.160970 3.060206 2.461367 3.934240 3.478168 15 H 2.698712 2.468363 3.716422 2.597947 3.167096 16 H 2.688800 3.723932 4.266655 3.167098 2.576876 11 12 13 14 15 11 H 0.000000 12 H 3.060206 0.000000 13 H 2.461367 1.811204 0.000000 14 H 2.345414 3.961731 3.531098 0.000000 15 H 3.934239 3.620064 4.572998 3.063491 0.000000 16 H 3.478168 4.563206 5.024668 2.460450 1.826449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179522 1.203303 0.200425 2 6 0 -1.288476 -0.002015 -0.461327 3 6 0 -1.201191 -1.200914 0.199444 4 6 0 1.201188 -1.200916 0.199444 5 6 0 1.288476 -0.002017 -0.461327 6 6 0 1.179524 1.203301 0.200425 7 1 0 -1.349542 -1.234914 1.263749 8 1 0 -1.366566 -2.131272 -0.310008 9 1 0 1.298976 1.232925 1.267770 10 1 0 1.288440 2.134653 -0.320529 11 1 0 1.172706 -0.003619 -1.532229 12 1 0 1.349537 -1.234916 1.263750 13 1 0 1.366564 -2.131274 -0.310008 14 1 0 -1.172707 -0.003616 -1.532229 15 1 0 -1.298971 1.232927 1.267770 16 1 0 -1.288436 2.134655 -0.320529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941148 3.5235386 2.3112604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2636500582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583867469 A.U. after 12 cycles Convg = 0.5938D-08 -V/T = 2.0019 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 -0.016483267 -0.000402995 0.006788305 2 6 0.021000886 0.001171426 -0.004109064 3 6 -0.006861511 -0.000038412 0.001003455 4 6 0.001264253 0.003038180 -0.006103984 5 6 -0.005238608 -0.008763507 0.018842796 6 6 0.007172970 0.008553858 -0.013904127 7 1 -0.002130191 -0.001447122 0.001573339 8 1 -0.004291991 -0.001728360 0.001483933 9 1 -0.000549501 -0.000886692 -0.000621380 10 1 0.000095070 0.000625810 0.000272834 11 1 -0.004815975 -0.002608177 0.005886399 12 1 0.002118433 0.000161490 -0.002143015 13 1 0.002251965 0.000749334 -0.004240131 14 1 0.006661629 0.001737468 -0.004153169 15 1 -0.000191359 -0.000751045 -0.000934649 16 1 -0.000002802 0.000588744 0.000358460 ------------------------------------------------------------------- Cartesian Forces: Max 0.021000886 RMS 0.006206976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010143041 RMS 0.003810729 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23333 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07893 0.07897 0.07943 0.08679 Eigenvalues --- 0.08849 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15689 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38558 0.39145 0.40597 Eigenvalues --- 0.41690 0.515641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59504 -0.53980 -0.17092 -0.17092 0.16862 R1 D35 D18 D36 D21 1 0.16862 -0.14387 0.14386 -0.14065 0.14065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16862 -0.00019 -0.23333 2 R2 -0.57737 -0.53980 0.00000 0.00599 3 R3 0.00312 -0.00471 -0.02279 0.01387 4 R4 0.00421 -0.00501 0.00000 0.01690 5 R5 -0.05387 -0.17092 0.00000 0.01963 6 R6 0.00009 0.02166 -0.00959 0.02306 7 R7 0.57829 0.59504 0.00000 0.03711 8 R8 -0.00289 -0.00209 0.00000 0.04732 9 R9 -0.00396 -0.00589 -0.00371 0.05513 10 R10 -0.05387 -0.17092 0.00000 0.05782 11 R11 -0.00289 -0.00209 0.00929 0.05889 12 R12 -0.00397 -0.00589 0.00000 0.06096 13 R13 0.05439 0.16862 0.00086 0.06579 14 R14 0.00009 0.02166 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00421 -0.00501 0.00000 0.07736 17 A1 0.10924 0.10494 0.00081 0.07893 18 A2 -0.00977 -0.02010 0.00000 0.07897 19 A3 -0.02420 -0.01858 0.00058 0.07943 20 A4 0.00276 0.02275 -0.00062 0.08679 21 A5 0.03912 0.00236 0.00042 0.08849 22 A6 -0.01695 -0.00515 0.00000 0.09238 23 A7 0.00020 -0.04824 0.00000 0.13628 24 A8 -0.00923 0.02996 0.00000 0.15304 25 A9 0.00925 0.01610 0.00282 0.15342 26 A10 -0.11066 -0.10458 -0.00691 0.15689 27 A11 0.01265 0.02081 0.00000 0.17994 28 A12 0.02911 0.02392 0.00758 0.31803 29 A13 -0.00101 0.00751 -0.00095 0.34424 30 A14 -0.03814 -0.02623 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11065 -0.10458 -0.00028 0.34438 33 A17 -0.00102 0.00750 0.00000 0.34441 34 A18 -0.03814 -0.02623 0.00000 0.34441 35 A19 0.01265 0.02081 -0.00014 0.34444 36 A20 0.02911 0.02392 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34598 38 A22 0.00020 -0.04824 0.00000 0.38558 39 A23 0.00925 0.01610 0.00655 0.39145 40 A24 -0.00923 0.02997 0.00000 0.40597 41 A25 0.10924 0.10494 -0.00216 0.41690 42 A26 0.00276 0.02274 -0.01990 0.51564 43 A27 0.03912 0.00236 0.000001000.00000 44 A28 -0.00977 -0.02010 0.000001000.00000 45 A29 -0.02420 -0.01858 0.000001000.00000 46 A30 -0.01695 -0.00515 0.000001000.00000 47 D1 0.06193 0.06509 0.000001000.00000 48 D2 0.05962 0.07049 0.000001000.00000 49 D3 -0.00371 -0.01941 0.000001000.00000 50 D4 -0.00602 -0.01400 0.000001000.00000 51 D5 0.17229 0.13029 0.000001000.00000 52 D6 0.16998 0.13570 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00971 -0.00158 0.000001000.00000 55 D9 0.00009 -0.00071 0.000001000.00000 56 D10 0.00971 0.00158 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00980 0.00088 0.000001000.00000 59 D13 -0.00009 0.00071 0.000001000.00000 60 D14 -0.00980 -0.00088 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05934 0.05096 0.000001000.00000 63 D17 -0.00539 0.00123 0.000001000.00000 64 D18 0.16920 0.14386 0.000001000.00000 65 D19 0.05872 0.04774 0.000001000.00000 66 D20 -0.00601 -0.00198 0.000001000.00000 67 D21 0.16858 0.14065 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00935 0.00154 0.000001000.00000 70 D24 0.00169 0.00357 0.000001000.00000 71 D25 0.00935 -0.00154 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01104 0.00203 0.000001000.00000 74 D28 -0.00169 -0.00357 0.000001000.00000 75 D29 -0.01104 -0.00203 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05935 -0.05096 0.000001000.00000 78 D32 -0.05872 -0.04775 0.000001000.00000 79 D33 0.00538 -0.00123 0.000001000.00000 80 D34 0.00601 0.00198 0.000001000.00000 81 D35 -0.16921 -0.14387 0.000001000.00000 82 D36 -0.16858 -0.14065 0.000001000.00000 83 D37 -0.06192 -0.06508 0.000001000.00000 84 D38 0.00372 0.01941 0.000001000.00000 85 D39 -0.17229 -0.13029 0.000001000.00000 86 D40 -0.05961 -0.07049 0.000001000.00000 87 D41 0.00603 0.01401 0.000001000.00000 88 D42 -0.16998 -0.13569 0.000001000.00000 RFO step: Lambda0=1.500719134D-07 Lambda=-2.01115809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06183028 RMS(Int)= 0.00195181 Iteration 2 RMS(Cart)= 0.00281256 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R2 4.45795 -0.00199 0.00000 -0.16959 -0.16956 4.28839 R3 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R4 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R5 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R6 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R7 4.53984 -0.00118 0.00000 -0.17755 -0.17758 4.36226 R8 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R9 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R10 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R14 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A2 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A3 2.11493 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A4 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A5 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A6 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 A7 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A8 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A9 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A10 1.63447 0.00504 0.00000 0.05647 0.05602 1.69049 A11 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A12 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A13 1.70922 -0.00846 0.00000 -0.07364 -0.07358 1.63565 A14 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A15 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A16 1.63447 0.00504 0.00000 0.05647 0.05602 1.69049 A17 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A18 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A19 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A20 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A21 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A22 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A23 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A24 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A25 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A26 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A27 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A28 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08531 A29 2.11494 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A30 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 D1 1.44612 -0.01008 0.00000 -0.10140 -0.10150 1.34462 D2 -1.40575 -0.00620 0.00000 -0.05998 -0.06001 -1.46576 D3 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37832 D4 3.13290 -0.00138 0.00000 -0.03844 -0.03842 3.09448 D5 -3.09850 -0.00332 0.00000 -0.04691 -0.04709 3.13759 D6 0.33282 0.00056 0.00000 -0.00550 -0.00561 0.32722 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10064 -0.00010 0.00000 -0.00194 -0.00112 -2.10176 D9 2.12950 0.00047 0.00000 0.00825 0.00925 2.13875 D10 2.10064 0.00010 0.00000 0.00194 0.00112 2.10176 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05304 0.00057 0.00000 0.01019 0.01038 -2.04267 D13 -2.12950 -0.00047 0.00000 -0.00825 -0.00925 -2.13875 D14 2.05304 -0.00057 0.00000 -0.01019 -0.01038 2.04267 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.43763 0.01014 0.00000 0.10033 0.10041 -1.33722 D17 0.33004 0.00329 0.00000 0.04834 0.04835 0.37839 D18 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D19 1.41406 0.00619 0.00000 0.05865 0.05863 1.47269 D20 -3.10146 -0.00066 0.00000 0.00666 0.00658 -3.09489 D21 -0.37785 0.00220 0.00000 0.03622 0.03627 -0.34158 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10645 -0.00032 0.00000 0.00109 -0.00010 2.10635 D24 -2.13688 -0.00042 0.00000 -0.00776 -0.00786 -2.14474 D25 -2.10646 0.00032 0.00000 -0.00109 0.00010 -2.10635 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.03985 -0.00011 0.00000 -0.00884 -0.00776 2.03209 D28 2.13688 0.00042 0.00000 0.00776 0.00786 2.14474 D29 -2.03985 0.00011 0.00000 0.00884 0.00776 -2.03209 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.43763 -0.01014 0.00000 -0.10033 -0.10041 1.33722 D32 -1.41406 -0.00619 0.00000 -0.05865 -0.05863 -1.47269 D33 -0.33003 -0.00329 0.00000 -0.04834 -0.04836 -0.37839 D34 3.10147 0.00066 0.00000 -0.00667 -0.00658 3.09489 D35 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13170 D36 0.37785 -0.00220 0.00000 -0.03622 -0.03627 0.34158 D37 -1.44612 0.01008 0.00000 0.10140 0.10150 -1.34462 D38 0.29842 0.00526 0.00000 0.07986 0.07991 0.37833 D39 3.09850 0.00332 0.00000 0.04691 0.04709 -3.13759 D40 1.40575 0.00620 0.00000 0.05998 0.06001 1.46576 D41 -3.13290 0.00138 0.00000 0.03844 0.03842 -3.09448 D42 -0.33282 -0.00056 0.00000 0.00549 0.00561 -0.32722 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.174662 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-1.026056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026221 -1.940742 -1.896792 2 6 0 1.612726 -0.639279 -2.095862 3 6 0 1.835446 0.338626 -1.159137 4 6 0 0.164472 -0.294035 0.302483 5 6 0 -0.295498 -1.361767 -0.426719 6 6 0 0.383541 -2.562690 -0.459923 7 1 0 2.615635 0.214157 -0.431037 8 1 0 1.517989 1.349443 -1.327331 9 1 0 1.069458 -2.804118 0.330612 10 1 0 0.014806 -3.388038 -1.036904 11 1 0 -1.009375 -1.167317 -1.209855 12 1 0 0.843862 -0.456669 1.118752 13 1 0 -0.375549 0.632515 0.328968 14 1 0 0.851940 -0.462591 -2.837967 15 1 0 2.813769 -2.143691 -1.195156 16 1 0 1.842488 -2.696045 -2.635596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380005 0.000000 3 C 2.403341 1.372355 0.000000 4 C 3.318820 2.822887 2.308408 0.000000 5 C 2.808328 2.636160 2.822887 1.372355 0.000000 6 C 2.269320 2.808328 3.318819 2.403341 1.380005 7 H 2.671972 2.122692 1.074391 2.608546 3.310324 8 H 3.377559 2.134159 1.072763 2.681291 3.383857 9 H 2.573352 3.296884 3.561310 2.668390 2.125331 10 H 2.622949 3.351181 4.149420 3.374790 2.138782 11 H 3.207009 2.817666 3.219230 2.104211 1.077373 12 H 3.562857 3.310323 2.608545 1.074391 2.122692 13 H 4.164632 3.383859 2.681292 1.072763 2.134158 14 H 2.109426 1.077373 2.104211 3.219231 2.817667 15 H 1.074111 2.125331 2.668391 3.561309 3.296883 16 H 1.072414 2.138782 3.374790 4.149421 3.351181 6 7 8 9 10 6 C 0.000000 7 H 3.562858 0.000000 8 H 4.164631 1.815776 0.000000 9 H 1.074111 3.475738 4.494666 0.000000 10 H 1.072414 4.484104 4.978718 1.823006 0.000000 11 H 2.109426 3.956731 3.568676 3.061650 2.451623 12 H 2.671972 2.447658 3.114451 2.486479 3.731904 13 H 3.377559 3.114452 2.615874 3.728069 4.264133 14 H 3.207010 3.059725 2.451349 3.945878 3.535939 15 H 2.573352 2.486479 3.728069 2.409720 3.067187 16 H 2.622950 3.731904 4.264133 3.067188 2.524895 11 12 13 14 15 11 H 0.000000 12 H 3.059725 0.000000 13 H 2.451349 1.815776 0.000000 14 H 2.571358 3.956731 3.568679 0.000000 15 H 3.945877 3.475736 4.494666 3.061650 0.000000 16 H 3.535939 4.484104 4.978719 2.451623 1.823006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134661 1.202653 0.196105 2 6 0 -1.318080 -0.001679 -0.452242 3 6 0 -1.154203 -1.200608 0.195114 4 6 0 1.154205 -1.200606 0.195114 5 6 0 1.318080 -0.001677 -0.452243 6 6 0 1.134659 1.202655 0.196105 7 1 0 -1.223829 -1.243981 1.266369 8 1 0 -1.307935 -2.131430 -0.315530 9 1 0 1.204860 1.242427 1.267181 10 1 0 1.262446 2.132456 -0.322751 11 1 0 1.285678 -0.001688 -1.529128 12 1 0 1.223829 -1.243979 1.266369 13 1 0 1.307939 -2.131428 -0.315529 14 1 0 -1.285679 -0.001689 -1.529128 15 1 0 -1.204860 1.242426 1.267181 16 1 0 -1.262449 2.132455 -0.322750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045407 3.6401023 2.3575454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6234202959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593933166 A.U. after 12 cycles Convg = 0.5680D-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 -0.014379171 -0.002196339 0.006653724 2 6 0.014922742 0.002134973 -0.001608488 3 6 -0.007228534 -0.001189670 0.000971660 4 6 0.001709451 0.002194378 -0.006846410 5 6 -0.003037222 -0.004665072 0.014101266 6 6 0.007660277 0.006148249 -0.012624457 7 1 -0.000245312 -0.000254359 -0.000195510 8 1 -0.001577022 -0.000612341 0.000150267 9 1 -0.001402556 -0.001116077 0.000450701 10 1 -0.000817391 -0.000165014 0.001038387 11 1 -0.003399361 -0.001949758 0.004895936 12 1 -0.000066596 -0.000186692 -0.000351845 13 1 0.000456399 0.000157566 -0.001628394 14 1 0.005424533 0.001391140 -0.002822401 15 1 0.000923261 -0.000235451 -0.001583713 16 1 0.001056502 0.000544466 -0.000600723 ------------------------------------------------------------------- Cartesian Forces: Max 0.014922742 RMS 0.004949183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007121511 RMS 0.002557802 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23291 0.00594 0.01528 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08961 0.09104 0.14360 0.15132 0.15165 Eigenvalues --- 0.15787 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38501 0.39049 0.40579 Eigenvalues --- 0.41659 0.514081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58915 -0.55168 -0.17028 -0.17027 0.16832 R1 D35 D18 D36 D21 1 0.16832 -0.14527 0.14526 -0.14127 0.14126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16832 0.00237 -0.23291 2 R2 -0.57734 -0.55168 0.00000 0.00594 3 R3 0.00321 -0.00473 -0.01610 0.01528 4 R4 0.00432 -0.00504 0.00000 0.01604 5 R5 -0.05349 -0.17027 0.00000 0.01977 6 R6 0.00016 0.02178 -0.00609 0.02300 7 R7 0.58098 0.58915 0.00000 0.03835 8 R8 -0.00280 -0.00214 0.00000 0.04981 9 R9 -0.00387 -0.00595 -0.00118 0.05382 10 R10 -0.05349 -0.17028 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00595 -0.00518 0.06216 13 R13 0.05439 0.16832 -0.00042 0.06547 14 R14 0.00016 0.02178 -0.00139 0.06887 15 R15 0.00321 -0.00473 0.00000 0.07114 16 R16 0.00432 -0.00504 0.00000 0.07923 17 A1 0.10797 0.10717 0.00024 0.07997 18 A2 -0.00963 -0.01990 0.00000 0.08015 19 A3 -0.02939 -0.02258 -0.00016 0.08059 20 A4 0.00323 0.02008 0.00000 0.08861 21 A5 0.04059 0.00407 0.00033 0.08961 22 A6 -0.01701 -0.00602 -0.00014 0.09104 23 A7 0.00035 -0.04672 0.00000 0.14360 24 A8 -0.00859 0.02899 0.00000 0.15132 25 A9 0.00875 0.01483 0.00118 0.15165 26 A10 -0.11126 -0.09737 -0.00550 0.15787 27 A11 0.00905 0.01813 0.00000 0.18398 28 A12 0.03071 0.02379 0.00497 0.31641 29 A13 0.00084 0.00409 -0.00031 0.34425 30 A14 -0.03873 -0.03028 0.00000 0.34437 31 A15 0.01720 0.00542 0.00000 0.34437 32 A16 -0.11126 -0.09737 -0.00012 0.34438 33 A17 0.00083 0.00408 0.00000 0.34441 34 A18 -0.03873 -0.03028 0.00000 0.34441 35 A19 0.00905 0.01813 -0.00021 0.34444 36 A20 0.03071 0.02379 -0.00036 0.34466 37 A21 0.01720 0.00542 0.00000 0.34598 38 A22 0.00035 -0.04672 0.00000 0.38501 39 A23 0.00875 0.01483 0.00483 0.39049 40 A24 -0.00859 0.02899 0.00000 0.40579 41 A25 0.10797 0.10717 0.00024 0.41659 42 A26 0.00323 0.02008 -0.01278 0.51408 43 A27 0.04059 0.00407 0.000001000.00000 44 A28 -0.00963 -0.01990 0.000001000.00000 45 A29 -0.02939 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00602 0.000001000.00000 47 D1 0.06261 0.05952 0.000001000.00000 48 D2 0.05927 0.06606 0.000001000.00000 49 D3 -0.00300 -0.02304 0.000001000.00000 50 D4 -0.00634 -0.01650 0.000001000.00000 51 D5 0.17268 0.12723 0.000001000.00000 52 D6 0.16935 0.13377 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00750 -0.00016 0.000001000.00000 55 D9 0.00378 0.00203 0.000001000.00000 56 D10 0.00750 0.00016 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01127 0.00219 0.000001000.00000 59 D13 -0.00378 -0.00203 0.000001000.00000 60 D14 -0.01127 -0.00219 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05655 0.05206 0.000001000.00000 63 D17 -0.00712 0.00236 0.000001000.00000 64 D18 0.16704 0.14526 0.000001000.00000 65 D19 0.05674 0.04805 0.000001000.00000 66 D20 -0.00692 -0.00164 0.000001000.00000 67 D21 0.16723 0.14126 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00698 0.00488 0.000001000.00000 70 D24 0.00514 0.00684 0.000001000.00000 71 D25 0.00698 -0.00488 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01212 0.00195 0.000001000.00000 74 D28 -0.00514 -0.00684 0.000001000.00000 75 D29 -0.01212 -0.00195 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05655 -0.05206 0.000001000.00000 78 D32 -0.05674 -0.04806 0.000001000.00000 79 D33 0.00711 -0.00237 0.000001000.00000 80 D34 0.00692 0.00163 0.000001000.00000 81 D35 -0.16705 -0.14527 0.000001000.00000 82 D36 -0.16724 -0.14127 0.000001000.00000 83 D37 -0.06260 -0.05952 0.000001000.00000 84 D38 0.00300 0.02304 0.000001000.00000 85 D39 -0.17268 -0.12722 0.000001000.00000 86 D40 -0.05927 -0.06606 0.000001000.00000 87 D41 0.00634 0.01650 0.000001000.00000 88 D42 -0.16934 -0.13377 0.000001000.00000 RFO step: Lambda0=2.405332771D-05 Lambda=-1.17173298D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05810820 RMS(Int)= 0.00208337 Iteration 2 RMS(Cart)= 0.00298158 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R2 4.28839 -0.00213 0.00000 -0.16755 -0.16754 4.12085 R3 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R4 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R5 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R6 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R7 4.36226 0.00060 0.00000 -0.18981 -0.18982 4.17244 R8 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R9 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R10 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R11 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R14 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A2 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A3 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A4 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A5 1.69024 0.00284 0.00000 0.03147 0.03153 1.72177 A6 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A7 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A8 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69049 0.00313 0.00000 0.06024 0.05964 1.75013 A11 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A12 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A13 1.63565 -0.00481 0.00000 -0.05619 -0.05586 1.57979 A14 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A15 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A16 1.69049 0.00313 0.00000 0.06024 0.05964 1.75013 A17 1.63565 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A18 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A19 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A20 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A21 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A22 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A26 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A27 1.69024 0.00284 0.00000 0.03147 0.03153 1.72176 A28 2.08531 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A29 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 1.34462 -0.00689 0.00000 -0.10732 -0.10738 1.23723 D2 -1.46576 -0.00441 0.00000 -0.06938 -0.06937 -1.53513 D3 -0.37832 -0.00444 0.00000 -0.10134 -0.10125 -0.47957 D4 3.09448 -0.00196 0.00000 -0.06339 -0.06323 3.03125 D5 3.13759 -0.00140 0.00000 -0.03559 -0.03593 3.10167 D6 0.32722 0.00108 0.00000 0.00235 0.00209 0.32931 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10176 0.00021 0.00000 0.00214 0.00289 -2.09887 D9 2.13875 0.00059 0.00000 0.01315 0.01453 2.15328 D10 2.10176 -0.00021 0.00000 -0.00214 -0.00289 2.09887 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03103 D13 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D14 2.04267 -0.00038 0.00000 -0.01101 -0.01164 2.03103 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.33722 0.00712 0.00000 0.10479 0.10487 -1.23235 D17 0.37839 0.00333 0.00000 0.07410 0.07408 0.45247 D18 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D19 1.47269 0.00462 0.00000 0.06649 0.06647 1.53916 D20 -3.09489 0.00082 0.00000 0.03580 0.03568 -3.05920 D21 -0.34158 0.00075 0.00000 0.01534 0.01543 -0.32614 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10635 -0.00053 0.00000 -0.00559 -0.00658 2.09977 D24 -2.14474 -0.00050 0.00000 -0.01259 -0.01353 -2.15827 D25 -2.10635 0.00053 0.00000 0.00559 0.00658 -2.09977 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.03209 0.00003 0.00000 -0.00700 -0.00695 2.02515 D28 2.14474 0.00050 0.00000 0.01259 0.01353 2.15826 D29 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02515 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.33722 -0.00712 0.00000 -0.10479 -0.10487 1.23235 D32 -1.47269 -0.00462 0.00000 -0.06649 -0.06647 -1.53916 D33 -0.37839 -0.00333 0.00000 -0.07410 -0.07408 -0.45247 D34 3.09489 -0.00082 0.00000 -0.03580 -0.03568 3.05920 D35 -3.13170 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D36 0.34158 -0.00075 0.00000 -0.01534 -0.01544 0.32615 D37 -1.34462 0.00689 0.00000 0.10732 0.10738 -1.23724 D38 0.37833 0.00444 0.00000 0.10134 0.10125 0.47957 D39 -3.13759 0.00140 0.00000 0.03559 0.03593 -3.10167 D40 1.46576 0.00441 0.00000 0.06938 0.06937 1.53513 D41 -3.09448 0.00196 0.00000 0.06339 0.06323 -3.03125 D42 -0.32722 -0.00108 0.00000 -0.00235 -0.00209 -0.32931 Item Value Threshold Converged? Maximum Force 0.007122 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.188104 0.001800 NO RMS Displacement 0.057931 0.001200 NO Predicted change in Energy=-6.586555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989563 -1.949554 -1.872504 2 6 0 1.644339 -0.632909 -2.105990 3 6 0 1.795125 0.324750 -1.131919 4 6 0 0.196861 -0.280381 0.266101 5 6 0 -0.308824 -1.372411 -0.397537 6 6 0 0.411059 -2.547203 -0.491770 7 1 0 2.532315 0.189267 -0.363035 8 1 0 1.487759 1.337544 -1.306232 9 1 0 1.123629 -2.788710 0.274597 10 1 0 0.020816 -3.380194 -1.043667 11 1 0 -1.088821 -1.204926 -1.121701 12 1 0 0.920068 -0.421160 1.047215 13 1 0 -0.350037 0.641721 0.301309 14 1 0 0.951481 -0.432432 -2.906375 15 1 0 2.753711 -2.171532 -1.151254 16 1 0 1.832888 -2.694111 -2.628705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381032 0.000000 3 C 2.399736 1.374286 0.000000 4 C 3.251699 2.801122 2.207961 0.000000 5 C 2.791273 2.698244 2.801121 1.374286 0.000000 6 C 2.180662 2.791273 3.251699 2.399736 1.381032 7 H 2.673505 2.121878 1.073772 2.463885 3.242238 8 H 3.373052 2.132326 1.072665 2.599294 3.375988 9 H 2.462533 3.253584 3.481786 2.674077 2.123579 10 H 2.570927 3.363321 4.108841 3.369766 2.134792 11 H 3.254938 2.960775 3.264530 2.105648 1.077432 12 H 3.464761 3.242238 2.463886 1.073772 2.121878 13 H 4.112651 3.375989 2.599295 1.072665 2.132326 14 H 2.109067 1.077432 2.105648 3.264532 2.960776 15 H 1.073964 2.123579 2.674077 3.481785 3.253584 16 H 1.072731 2.134792 3.369766 4.108841 3.363321 6 7 8 9 10 6 C 0.000000 7 H 3.464761 0.000000 8 H 4.112650 1.816386 0.000000 9 H 1.073964 3.355491 4.433688 0.000000 10 H 1.072731 4.417232 4.947516 1.817654 0.000000 11 H 2.109067 3.953729 3.624495 3.058260 2.443189 12 H 2.673505 2.227278 2.992328 2.498734 3.733139 13 H 3.373052 2.992327 2.538868 3.733666 4.257028 14 H 3.254939 3.058451 2.445581 3.962355 3.609033 15 H 2.462533 2.498735 3.733667 2.251917 2.990177 16 H 2.570928 3.733139 4.257028 2.990177 2.503330 11 12 13 14 15 11 H 0.000000 12 H 3.058451 0.000000 13 H 2.445580 1.816386 0.000000 14 H 2.818623 3.953731 3.624498 0.000000 15 H 3.962355 3.355491 4.433688 3.058260 0.000000 16 H 3.609033 4.417232 4.947517 2.443189 1.817654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090332 1.200587 0.189445 2 6 0 -1.349122 -0.001583 -0.439096 3 6 0 -1.103979 -1.199110 0.188994 4 6 0 1.103982 -1.199107 0.188994 5 6 0 1.349122 -0.001580 -0.439096 6 6 0 1.090329 1.200590 0.189444 7 1 0 -1.113637 -1.248410 1.261591 8 1 0 -1.269431 -2.129053 -0.319376 9 1 0 1.125957 1.250297 1.261666 10 1 0 1.251662 2.127937 -0.325096 11 1 0 1.409311 -0.000165 -1.514844 12 1 0 1.113641 -1.248407 1.261591 13 1 0 1.269437 -2.129050 -0.319375 14 1 0 -1.409313 -0.000168 -1.514844 15 1 0 -1.125959 1.250294 1.261667 16 1 0 -1.251668 2.127934 -0.325095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342136 3.7510441 2.3998387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0351705899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600099658 A.U. after 12 cycles Convg = 0.7598D-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 -0.009626861 -0.003402367 0.004177442 2 6 0.008378821 0.002328284 0.000324344 3 6 -0.004799430 -0.000322078 -0.000640555 4 6 -0.000229183 0.001408294 -0.004638193 5 6 -0.001028356 -0.001233488 0.008552899 6 6 0.005641000 0.002378323 -0.009177533 7 1 0.001791252 0.000888161 -0.001900008 8 1 0.000183457 0.000175851 -0.000404777 9 1 -0.002061506 -0.001248158 0.001281302 10 1 -0.000864154 -0.000595950 0.001169560 11 1 -0.001919685 -0.001200293 0.003793438 12 1 -0.002179978 -0.000615410 0.001573672 13 1 -0.000449586 -0.000063823 0.000148947 14 1 0.004045594 0.001058290 -0.001424422 15 1 0.001768620 0.000202003 -0.002068943 16 1 0.001349994 0.000242361 -0.000767172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009626861 RMS 0.003280336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004513890 RMS 0.001554266 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23209 0.00590 0.01501 0.01633 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08118 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09488 0.14952 0.14969 0.15190 Eigenvalues --- 0.15920 0.18810 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34598 0.38466 0.38979 0.40582 Eigenvalues --- 0.41614 0.511861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57858 -0.56751 -0.16942 -0.16942 0.16767 R1 D35 D18 D36 D21 1 0.16766 -0.14659 0.14658 -0.14116 0.14116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.16766 0.00420 -0.23209 2 R2 -0.57809 -0.56751 0.00000 0.00590 3 R3 0.00319 -0.00473 0.00000 0.01501 4 R4 0.00429 -0.00505 -0.00792 0.01633 5 R5 -0.05328 -0.16942 0.00000 0.01994 6 R6 0.00014 0.02200 -0.00343 0.02365 7 R7 0.58309 0.57858 0.00000 0.03969 8 R8 -0.00282 -0.00218 0.00000 0.05144 9 R9 -0.00389 -0.00601 0.00009 0.05177 10 R10 -0.05328 -0.16942 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00389 -0.00601 0.00026 0.06388 13 R13 0.05404 0.16767 0.00056 0.06510 14 R14 0.00014 0.02200 0.00000 0.06745 15 R15 0.00319 -0.00473 0.00083 0.06827 16 R16 0.00429 -0.00505 0.00000 0.07976 17 A1 0.10787 0.11044 -0.00036 0.08118 18 A2 -0.01122 -0.02141 0.00000 0.08173 19 A3 -0.03645 -0.02860 0.00043 0.08205 20 A4 0.00304 0.01731 0.00000 0.08645 21 A5 0.04149 0.00697 0.00115 0.09327 22 A6 -0.01831 -0.00839 0.00099 0.09488 23 A7 0.00032 -0.04549 0.00000 0.14952 24 A8 -0.00778 0.02811 0.00025 0.14969 25 A9 0.00802 0.01349 0.00000 0.15190 26 A10 -0.11130 -0.08934 -0.00280 0.15920 27 A11 0.00810 0.01765 0.00000 0.18810 28 A12 0.03552 0.02591 0.00437 0.31457 29 A13 0.00113 -0.00053 -0.00007 0.34425 30 A14 -0.03969 -0.03316 0.00000 0.34437 31 A15 0.01674 0.00602 0.00000 0.34437 32 A16 -0.11130 -0.08933 -0.00010 0.34438 33 A17 0.00112 -0.00053 0.00000 0.34441 34 A18 -0.03969 -0.03316 0.00000 0.34441 35 A19 0.00810 0.01765 -0.00035 0.34445 36 A20 0.03552 0.02591 0.00019 0.34467 37 A21 0.01674 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04550 0.00000 0.38466 39 A23 0.00802 0.01349 0.00535 0.38979 40 A24 -0.00778 0.02811 0.00000 0.40582 41 A25 0.10788 0.11044 0.00247 0.41614 42 A26 0.00304 0.01731 -0.00741 0.51186 43 A27 0.04149 0.00697 0.000001000.00000 44 A28 -0.01122 -0.02141 0.000001000.00000 45 A29 -0.03645 -0.02860 0.000001000.00000 46 A30 -0.01831 -0.00839 0.000001000.00000 47 D1 0.06163 0.05144 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 -0.00293 -0.02865 0.000001000.00000 50 D4 -0.00628 -0.02031 0.000001000.00000 51 D5 0.17081 0.12323 0.000001000.00000 52 D6 0.16747 0.13158 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00533 0.00134 0.000001000.00000 55 D9 0.00807 0.00587 0.000001000.00000 56 D10 0.00533 -0.00134 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01341 0.00453 0.000001000.00000 59 D13 -0.00807 -0.00587 0.000001000.00000 60 D14 -0.01341 -0.00453 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05512 0.05522 0.000001000.00000 63 D17 -0.00767 0.00590 0.000001000.00000 64 D18 0.16577 0.14658 0.000001000.00000 65 D19 0.05525 0.04980 0.000001000.00000 66 D20 -0.00754 0.00048 0.000001000.00000 67 D21 0.16590 0.14116 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00443 0.00754 0.000001000.00000 70 D24 0.00936 0.01070 0.000001000.00000 71 D25 0.00443 -0.00754 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01379 0.00316 0.000001000.00000 74 D28 -0.00936 -0.01070 0.000001000.00000 75 D29 -0.01379 -0.00316 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05513 -0.05523 0.000001000.00000 78 D32 -0.05526 -0.04980 0.000001000.00000 79 D33 0.00766 -0.00591 0.000001000.00000 80 D34 0.00754 -0.00048 0.000001000.00000 81 D35 -0.16578 -0.14659 0.000001000.00000 82 D36 -0.16590 -0.14116 0.000001000.00000 83 D37 -0.06162 -0.05144 0.000001000.00000 84 D38 0.00294 0.02866 0.000001000.00000 85 D39 -0.17081 -0.12323 0.000001000.00000 86 D40 -0.05828 -0.05979 0.000001000.00000 87 D41 0.00628 0.02031 0.000001000.00000 88 D42 -0.16746 -0.13158 0.000001000.00000 RFO step: Lambda0=7.583901657D-05 Lambda=-3.87933677D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800354 RMS(Int)= 0.00140363 Iteration 2 RMS(Cart)= 0.00187518 RMS(Int)= 0.00052612 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R2 4.12085 -0.00024 0.00000 -0.11278 -0.11274 4.00811 R3 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R4 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R5 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R6 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R7 4.17244 0.00451 0.00000 -0.15004 -0.15007 4.02237 R8 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R9 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R10 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R14 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A2 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A3 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A4 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A5 1.72177 0.00188 0.00000 0.03119 0.03136 1.75313 A6 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 A7 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A10 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A11 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A12 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A13 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57813 A14 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A15 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A16 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A17 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57813 A18 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A19 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A20 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A21 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A22 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A26 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A27 1.72176 0.00188 0.00000 0.03119 0.03136 1.75313 A28 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A29 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A30 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 D1 1.23723 -0.00330 0.00000 -0.08485 -0.08497 1.15227 D2 -1.53513 -0.00219 0.00000 -0.06523 -0.06523 -1.60036 D3 -0.47957 -0.00327 0.00000 -0.11028 -0.11001 -0.58958 D4 3.03125 -0.00216 0.00000 -0.09066 -0.09027 2.94098 D5 3.10167 -0.00011 0.00000 -0.02287 -0.02334 3.07832 D6 0.32931 0.00101 0.00000 -0.00326 -0.00361 0.32570 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09887 0.00030 0.00000 0.00259 0.00282 -2.09606 D9 2.15328 0.00050 0.00000 0.01395 0.01459 2.16788 D10 2.09887 -0.00030 0.00000 -0.00259 -0.00282 2.09605 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.03103 0.00020 0.00000 0.01135 0.01178 -2.01925 D13 -2.15328 -0.00050 0.00000 -0.01395 -0.01459 -2.16788 D14 2.03103 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.23235 0.00368 0.00000 0.08101 0.08124 -1.15111 D17 0.45247 0.00329 0.00000 0.10332 0.10300 0.55547 D18 -3.09766 0.00101 0.00000 0.01683 0.01731 -3.08034 D19 1.53916 0.00261 0.00000 0.06127 0.06137 1.60053 D20 -3.05920 0.00221 0.00000 0.08357 0.08314 -2.97607 D21 -0.32614 -0.00006 0.00000 -0.00291 -0.00256 -0.32870 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00054 0.00000 -0.00842 -0.00870 2.09108 D24 -2.15827 -0.00047 0.00000 -0.01605 -0.01684 -2.17510 D25 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.02515 0.00007 0.00000 -0.00763 -0.00814 2.01700 D28 2.15826 0.00047 0.00000 0.01605 0.01684 2.17510 D29 -2.02515 -0.00007 0.00000 0.00763 0.00814 -2.01700 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.23235 -0.00368 0.00000 -0.08101 -0.08124 1.15111 D32 -1.53916 -0.00261 0.00000 -0.06126 -0.06137 -1.60053 D33 -0.45247 -0.00329 0.00000 -0.10332 -0.10301 -0.55547 D34 3.05920 -0.00221 0.00000 -0.08357 -0.08314 2.97607 D35 3.09766 -0.00101 0.00000 -0.01683 -0.01731 3.08034 D36 0.32615 0.00006 0.00000 0.00291 0.00255 0.32870 D37 -1.23724 0.00330 0.00000 0.08485 0.08497 -1.15227 D38 0.47957 0.00327 0.00000 0.11028 0.11001 0.58958 D39 -3.10167 0.00011 0.00000 0.02287 0.02334 -3.07833 D40 1.53513 0.00219 0.00000 0.06523 0.06523 1.60036 D41 -3.03125 0.00216 0.00000 0.09066 0.09027 -2.94098 D42 -0.32931 -0.00101 0.00000 0.00326 0.00360 -0.32570 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.171422 0.001800 NO RMS Displacement 0.037880 0.001200 NO Predicted change in Energy=-2.219407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963655 -1.957466 -1.858434 2 6 0 1.671716 -0.628791 -2.111568 3 6 0 1.761219 0.317790 -1.110981 4 6 0 0.220441 -0.265576 0.236755 5 6 0 -0.316885 -1.381711 -0.372117 6 6 0 0.428338 -2.538764 -0.515477 7 1 0 2.495835 0.188398 -0.339571 8 1 0 1.478800 1.335370 -1.302832 9 1 0 1.138433 -2.792282 0.249212 10 1 0 0.015740 -3.378006 -1.042967 11 1 0 -1.149653 -1.238579 -1.040491 12 1 0 0.943671 -0.399280 1.018125 13 1 0 -0.345628 0.644608 0.293016 14 1 0 1.042193 -0.408708 -2.957722 15 1 0 2.731149 -2.189251 -1.143954 16 1 0 1.832904 -2.689995 -2.632459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383720 0.000000 3 C 2.403426 1.380290 0.000000 4 C 3.207975 2.784375 2.128546 0.000000 5 C 2.782354 2.747201 2.784374 1.380290 0.000000 6 C 2.121000 2.782354 3.207975 2.403426 1.383720 7 H 2.682330 2.118241 1.073069 2.390745 3.221443 8 H 3.374395 2.132884 1.073329 2.552807 3.387217 9 H 2.412485 3.246285 3.451165 2.688328 2.119837 10 H 2.545053 3.382654 4.087815 3.371470 2.132105 11 H 3.298259 3.078826 3.301580 2.110746 1.077364 12 H 3.426792 3.221444 2.390746 1.073069 2.118241 13 H 4.090515 3.387218 2.552807 1.073329 2.132884 14 H 2.110966 1.077364 2.110747 3.301583 3.078827 15 H 1.073897 2.119837 2.688328 3.451164 3.246284 16 H 1.073690 2.132105 3.371470 4.087815 3.382654 6 7 8 9 10 6 C 0.000000 7 H 3.426792 0.000000 8 H 4.090515 1.810463 0.000000 9 H 1.073897 3.327711 4.422917 0.000000 10 H 1.073690 4.400554 4.942063 1.809209 0.000000 11 H 2.110966 3.977076 3.688198 3.051665 2.436245 12 H 2.682330 2.144275 2.946560 2.521035 3.739247 13 H 3.374395 2.946558 2.520401 3.743871 4.254040 14 H 3.298260 3.053577 2.443582 3.996888 3.679215 15 H 2.412484 2.521035 3.743871 2.200296 2.965937 16 H 2.545052 3.739247 4.254040 2.965937 2.510364 11 12 13 14 15 11 H 0.000000 12 H 3.053576 0.000000 13 H 2.443582 1.810463 0.000000 14 H 3.027978 3.977079 3.688200 0.000000 15 H 3.996887 3.327710 4.422917 3.051665 0.000000 16 H 3.679214 4.400554 4.942063 2.436245 1.809209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060500 1.201917 0.182573 2 6 0 -1.373601 -0.001148 -0.425116 3 6 0 -1.064272 -1.201506 0.182055 4 6 0 1.064274 -1.201505 0.182055 5 6 0 1.373600 -0.001147 -0.425116 6 6 0 1.060500 1.201918 0.182573 7 1 0 -1.072136 -1.257263 1.253646 8 1 0 -1.260200 -2.128528 -0.322205 9 1 0 1.100148 1.263618 1.253962 10 1 0 1.255181 2.125505 -0.329185 11 1 0 1.513988 0.001083 -1.493292 12 1 0 1.072139 -1.257261 1.253646 13 1 0 1.260202 -2.128527 -0.322205 14 1 0 -1.513990 0.001083 -1.493291 15 1 0 -1.100148 1.263617 1.253963 16 1 0 -1.255183 2.125504 -0.329184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469605 3.8171086 2.4160870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6693012697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602329692 A.U. after 12 cycles Convg = 0.4687D-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 -0.002744582 -0.000769550 -0.000098690 2 6 0.003067558 0.001125618 0.001257061 3 6 -0.000463780 -0.000098429 -0.003302135 4 6 -0.002965669 -0.001045673 -0.001113806 5 6 0.000558532 0.000175642 0.003451771 6 6 0.000346524 0.000400833 -0.002802516 7 1 0.002125046 0.000906744 -0.001161654 8 1 0.000133075 0.000179215 -0.000485381 9 1 -0.000433728 -0.000537617 0.000648921 10 1 -0.000526154 -0.000185287 0.000440956 11 1 -0.000211751 -0.000262668 0.001873735 12 1 -0.001526515 -0.000475798 0.002032397 13 1 -0.000522418 -0.000068968 0.000087986 14 1 0.001831942 0.000511128 0.000086130 15 1 0.000828939 -0.000059546 -0.000455546 16 1 0.000502981 0.000204354 -0.000459228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451771 RMS 0.001346639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005717655 RMS 0.000975292 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23143 0.00588 0.01416 0.01662 0.02001 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06909 Eigenvalues --- 0.07881 0.08177 0.08230 0.08265 0.08660 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15837 Eigenvalues --- 0.16055 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38453 0.38825 0.40623 Eigenvalues --- 0.41539 0.508991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R13 1 0.58102 -0.56913 0.16804 0.16804 -0.16752 R1 D35 D18 D36 D21 1 -0.16752 0.14564 -0.14563 0.13940 -0.13940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 -0.16752 -0.00329 -0.23143 2 R2 -0.58133 0.58102 0.00000 0.00588 3 R3 0.00305 0.00475 0.00000 0.01416 4 R4 0.00413 0.00496 -0.00183 0.01662 5 R5 -0.05324 0.16804 0.00000 0.02001 6 R6 0.00003 -0.02218 0.00062 0.02377 7 R7 0.58276 -0.56913 0.00000 0.04093 8 R8 -0.00297 0.00230 0.00072 0.04941 9 R9 -0.00405 0.00597 0.00000 0.05234 10 R10 -0.05324 0.16804 -0.00145 0.06211 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00597 0.00000 0.06400 13 R13 0.05339 -0.16752 -0.00111 0.06475 14 R14 0.00003 -0.02218 0.00000 0.06572 15 R15 0.00305 0.00475 0.00230 0.06909 16 R16 0.00413 0.00496 0.00000 0.07881 17 A1 0.10925 -0.11323 -0.00049 0.08177 18 A2 -0.01495 0.02542 0.00105 0.08230 19 A3 -0.04325 0.03495 0.00000 0.08265 20 A4 0.00167 -0.01703 0.00000 0.08660 21 A5 0.04230 -0.01040 0.00169 0.09646 22 A6 -0.02105 0.01245 0.00047 0.09852 23 A7 0.00001 0.04439 0.00000 0.14858 24 A8 -0.00705 -0.02764 -0.00007 0.14858 25 A9 0.00717 -0.01226 0.00000 0.15837 26 A10 -0.11005 0.08305 -0.00107 0.16055 27 A11 0.01202 -0.01980 0.00000 0.19133 28 A12 0.04259 -0.02970 0.00286 0.31232 29 A13 -0.00081 0.00179 0.00070 0.34426 30 A14 -0.04129 0.03370 0.00000 0.34437 31 A15 0.01942 -0.00819 0.00000 0.34437 32 A16 -0.11005 0.08304 0.00027 0.34439 33 A17 -0.00081 0.00179 0.00000 0.34441 34 A18 -0.04129 0.03370 0.00000 0.34441 35 A19 0.01202 -0.01980 0.00050 0.34446 36 A20 0.04259 -0.02970 0.00028 0.34467 37 A21 0.01942 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04439 0.00000 0.38453 39 A23 0.00717 -0.01226 0.00308 0.38825 40 A24 -0.00705 -0.02765 0.00000 0.40623 41 A25 0.10926 -0.11324 0.00160 0.41539 42 A26 0.00167 -0.01703 -0.00577 0.50899 43 A27 0.04230 -0.01040 0.000001000.00000 44 A28 -0.01495 0.02542 0.000001000.00000 45 A29 -0.04325 0.03495 0.000001000.00000 46 A30 -0.02105 0.01245 0.000001000.00000 47 D1 0.05771 -0.04333 0.000001000.00000 48 D2 0.05579 -0.05282 0.000001000.00000 49 D3 -0.00434 0.03586 0.000001000.00000 50 D4 -0.00626 0.02637 0.000001000.00000 51 D5 0.16656 -0.11918 0.000001000.00000 52 D6 0.16463 -0.12867 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00428 -0.00146 0.000001000.00000 55 D9 0.01144 -0.00909 0.000001000.00000 56 D10 0.00428 0.00146 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01572 -0.00762 0.000001000.00000 59 D13 -0.01144 0.00909 0.000001000.00000 60 D14 -0.01572 0.00762 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05606 -0.05855 0.000001000.00000 63 D17 -0.00590 -0.01371 0.000001000.00000 64 D18 0.16576 -0.14563 0.000001000.00000 65 D19 0.05492 -0.05231 0.000001000.00000 66 D20 -0.00704 -0.00747 0.000001000.00000 67 D21 0.16462 -0.13940 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00320 -0.00839 0.000001000.00000 70 D24 0.01247 -0.01311 0.000001000.00000 71 D25 0.00320 0.00839 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01567 -0.00473 0.000001000.00000 74 D28 -0.01247 0.01311 0.000001000.00000 75 D29 -0.01567 0.00473 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05607 0.05856 0.000001000.00000 78 D32 -0.05492 0.05232 0.000001000.00000 79 D33 0.00589 0.01371 0.000001000.00000 80 D34 0.00704 0.00747 0.000001000.00000 81 D35 -0.16577 0.14564 0.000001000.00000 82 D36 -0.16462 0.13940 0.000001000.00000 83 D37 -0.05771 0.04333 0.000001000.00000 84 D38 0.00434 -0.03586 0.000001000.00000 85 D39 -0.16655 0.11918 0.000001000.00000 86 D40 -0.05579 0.05281 0.000001000.00000 87 D41 0.00626 -0.02638 0.000001000.00000 88 D42 -0.16463 0.12867 0.000001000.00000 RFO step: Lambda0=4.682072088D-05 Lambda=-5.30087323D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043526 RMS(Int)= 0.00014912 Iteration 2 RMS(Cart)= 0.00012383 RMS(Int)= 0.00010014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R2 4.00811 0.00158 0.00000 0.00033 0.00035 4.00846 R3 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R4 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R5 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02237 0.00572 0.00000 -0.02019 -0.02020 4.00217 R8 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R9 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R10 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R11 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R12 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R13 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A2 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A3 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A4 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A5 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A6 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 A7 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A8 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A11 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A12 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A13 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A14 1.75437 0.00101 0.00000 0.01056 0.01065 1.76501 A15 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A16 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A17 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A18 1.75437 0.00101 0.00000 0.01056 0.01065 1.76501 A19 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A20 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A21 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A22 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A23 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A25 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A26 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A27 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A28 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 D1 1.15227 -0.00091 0.00000 -0.01619 -0.01621 1.13606 D2 -1.60036 -0.00049 0.00000 -0.01294 -0.01294 -1.61330 D3 -0.58958 -0.00103 0.00000 -0.02805 -0.02805 -0.61762 D4 2.94098 -0.00061 0.00000 -0.02480 -0.02477 2.91621 D5 3.07832 0.00006 0.00000 -0.00815 -0.00819 3.07014 D6 0.32570 0.00047 0.00000 -0.00490 -0.00492 0.32078 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09606 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D9 2.16788 0.00002 0.00000 -0.00025 -0.00026 2.16762 D10 2.09605 -0.00002 0.00000 0.00218 0.00219 2.09824 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D13 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16762 D14 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.15111 0.00124 0.00000 0.01431 0.01434 -1.13677 D17 0.55547 0.00204 0.00000 0.04634 0.04624 0.60171 D18 -3.08034 0.00031 0.00000 -0.00166 -0.00155 -3.08189 D19 1.60053 0.00089 0.00000 0.01145 0.01146 1.61200 D20 -2.97607 0.00169 0.00000 0.04347 0.04336 -2.93271 D21 -0.32870 -0.00004 0.00000 -0.00453 -0.00443 -0.33313 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 D24 -2.17510 0.00003 0.00000 0.00072 0.00079 -2.17431 D25 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01612 D28 2.17510 -0.00003 0.00000 -0.00072 -0.00079 2.17431 D29 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01612 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.15111 -0.00124 0.00000 -0.01431 -0.01434 1.13677 D32 -1.60053 -0.00089 0.00000 -0.01145 -0.01146 -1.61199 D33 -0.55547 -0.00204 0.00000 -0.04634 -0.04624 -0.60171 D34 2.97607 -0.00169 0.00000 -0.04347 -0.04336 2.93271 D35 3.08034 -0.00031 0.00000 0.00166 0.00155 3.08189 D36 0.32870 0.00004 0.00000 0.00453 0.00443 0.33313 D37 -1.15227 0.00091 0.00000 0.01620 0.01621 -1.13606 D38 0.58958 0.00103 0.00000 0.02805 0.02805 0.61762 D39 -3.07833 -0.00006 0.00000 0.00816 0.00819 -3.07014 D40 1.60036 0.00049 0.00000 0.01294 0.01294 1.61329 D41 -2.94098 0.00061 0.00000 0.02480 0.02478 -2.91621 D42 -0.32570 -0.00047 0.00000 0.00490 0.00492 -0.32078 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038825 0.001800 NO RMS Displacement 0.010458 0.001200 NO Predicted change in Energy=-2.442633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963201 -1.958103 -1.859374 2 6 0 1.680198 -0.628050 -2.113036 3 6 0 1.756788 0.317752 -1.107623 4 6 0 0.223748 -0.262684 0.233345 5 6 0 -0.318931 -1.384956 -0.364376 6 6 0 0.427751 -2.539452 -0.516300 7 1 0 2.509739 0.201372 -0.350589 8 1 0 1.480306 1.335397 -1.310550 9 1 0 1.132531 -2.801269 0.251529 10 1 0 0.008761 -3.377132 -1.042115 11 1 0 -1.160665 -1.245384 -1.021599 12 1 0 0.927757 -0.397596 1.033188 13 1 0 -0.352785 0.641355 0.292876 14 1 0 1.062738 -0.403565 -2.966434 15 1 0 2.737122 -2.193741 -1.152023 16 1 0 1.833674 -2.686188 -2.638385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383285 0.000000 3 C 2.405671 1.382485 0.000000 4 C 3.206184 2.785722 2.117856 0.000000 5 C 2.787767 2.761745 2.785721 1.382484 0.000000 6 C 2.121184 2.787767 3.206184 2.405671 1.383285 7 H 2.690440 2.117143 1.074048 2.404596 3.243147 8 H 3.373653 2.130507 1.073882 2.552727 3.396000 9 H 2.420094 3.257912 3.459087 2.696410 2.119440 10 H 2.549783 3.390874 4.088039 3.372359 2.129666 11 H 3.311853 3.105292 3.310940 2.111204 1.077004 12 H 3.445903 3.243147 2.404597 1.074048 2.117143 13 H 4.093062 3.396001 2.552727 1.073882 2.130507 14 H 2.110214 1.077004 2.111204 3.310942 3.105293 15 H 1.074628 2.119440 2.696410 3.459086 3.257911 16 H 1.074124 2.129666 3.372358 4.088039 3.390874 6 7 8 9 10 6 C 0.000000 7 H 3.445903 0.000000 8 H 4.093062 1.807559 0.000000 9 H 1.074628 3.357841 4.435430 0.000000 10 H 1.074124 4.420270 4.944232 1.807759 0.000000 11 H 2.110214 4.001902 3.703870 3.049652 2.431528 12 H 2.690440 2.185468 2.966763 2.535856 3.745541 13 H 3.373653 2.966762 2.532369 3.749604 4.249842 14 H 3.311854 3.049984 2.437273 4.013619 3.695399 15 H 2.420094 2.535856 3.749604 2.216700 2.975978 16 H 2.549783 3.745541 4.249842 2.975978 2.521069 11 12 13 14 15 11 H 0.000000 12 H 3.049984 0.000000 13 H 2.437273 1.807559 0.000000 14 H 3.071573 4.001904 3.703872 0.000000 15 H 4.013618 3.357840 4.435429 3.049652 0.000000 16 H 3.695399 4.420270 4.944233 2.431528 1.807759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060592 1.202756 0.181224 2 6 0 -1.380873 -0.000587 -0.421155 3 6 0 -1.058928 -1.202914 0.180530 4 6 0 1.058928 -1.202914 0.180530 5 6 0 1.380872 -0.000587 -0.421155 6 6 0 1.060592 1.202757 0.181223 7 1 0 -1.092733 -1.265108 1.252243 8 1 0 -1.266184 -2.125951 -0.327673 9 1 0 1.108351 1.270701 1.252637 10 1 0 1.260534 2.123883 -0.333841 11 1 0 1.535785 0.000941 -1.486959 12 1 0 1.092735 -1.265107 1.252243 13 1 0 1.266185 -2.125950 -0.327672 14 1 0 -1.535788 0.000942 -1.486959 15 1 0 -1.108350 1.270700 1.252638 16 1 0 -1.260535 2.123883 -0.333840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458947 3.8059731 2.4080188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4551142320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602612774 A.U. after 11 cycles Convg = 0.3218D-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 0.000100435 0.000521532 -0.001973864 2 6 0.001217040 -0.000757571 0.001304030 3 6 0.000614421 0.000780496 -0.002065777 4 6 -0.002232783 -0.000297472 0.000424624 5 6 0.001437539 -0.000674114 0.001111164 6 6 -0.002021115 -0.000281680 -0.000118138 7 1 0.000402065 0.000251374 0.000059559 8 1 -0.000287827 0.000036390 -0.000105281 9 1 0.000504255 0.000191951 -0.000478099 10 1 -0.000172909 -0.000007468 0.000162070 11 1 0.000064030 -0.000092340 0.000961778 12 1 -0.000064414 0.000074758 0.000467591 13 1 -0.000097141 0.000108587 -0.000272074 14 1 0.000915175 0.000229934 0.000217291 15 1 -0.000538603 -0.000202889 0.000434103 16 1 0.000159832 0.000118513 -0.000128976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232783 RMS 0.000791232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213939 RMS 0.000538837 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23084 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02406 0.04141 0.04849 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07145 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14845 0.14848 0.15940 Eigenvalues --- 0.16084 0.19188 0.31016 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34469 0.34598 0.38464 0.38633 0.40647 Eigenvalues --- 0.41534 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58545 -0.56521 -0.16788 -0.16788 0.16770 R5 D35 D18 D36 D21 1 0.16770 0.14403 -0.14402 0.13774 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 -0.16788 -0.00036 -0.23084 2 R2 -0.58336 0.58545 0.00000 0.00587 3 R3 0.00296 0.00463 0.00000 0.01400 4 R4 0.00404 0.00489 0.00082 0.01433 5 R5 -0.05329 0.16770 0.00000 0.02002 6 R6 -0.00004 -0.02264 -0.00013 0.02406 7 R7 0.58158 -0.56521 0.00000 0.04141 8 R8 -0.00306 0.00257 0.00076 0.04849 9 R9 -0.00414 0.00605 0.00000 0.05296 10 R10 -0.05329 0.16770 -0.00013 0.06146 11 R11 -0.00306 0.00257 0.00000 0.06224 12 R12 -0.00414 0.00605 0.00000 0.06452 13 R13 0.05311 -0.16788 -0.00032 0.06504 14 R14 -0.00004 -0.02264 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07145 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.11029 -0.11403 0.00014 0.08176 18 A2 -0.01609 0.02702 0.00000 0.08253 19 A3 -0.04443 0.03629 0.00058 0.08301 20 A4 0.00053 -0.01879 0.00000 0.08633 21 A5 0.04267 -0.01093 0.00007 0.09733 22 A6 -0.02182 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04596 -0.00004 0.14845 24 A8 -0.00691 -0.02842 0.00000 0.14848 25 A9 0.00690 -0.01291 0.00000 0.15940 26 A10 -0.10915 0.08164 -0.00021 0.16084 27 A11 0.01523 -0.02125 0.00000 0.19188 28 A12 0.04496 -0.03087 0.00226 0.31016 29 A13 -0.00185 -0.00023 0.00044 0.34419 30 A14 -0.04240 0.03385 0.00000 0.34437 31 A15 0.02147 -0.00934 0.00000 0.34437 32 A16 -0.10914 0.08164 -0.00014 0.34438 33 A17 -0.00185 -0.00022 0.00000 0.34441 34 A18 -0.04240 0.03385 0.00000 0.34441 35 A19 0.01523 -0.02125 -0.00001 0.34445 36 A20 0.04496 -0.03087 -0.00013 0.34469 37 A21 0.02147 -0.00934 0.00000 0.34598 38 A22 -0.00019 0.04597 0.00000 0.38464 39 A23 0.00690 -0.01291 -0.00229 0.38633 40 A24 -0.00691 -0.02842 0.00000 0.40647 41 A25 0.11029 -0.11404 0.00001 0.41534 42 A26 0.00053 -0.01879 -0.00358 0.50450 43 A27 0.04267 -0.01093 0.000001000.00000 44 A28 -0.01609 0.02702 0.000001000.00000 45 A29 -0.04443 0.03629 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.05538 -0.04189 0.000001000.00000 48 D2 0.05443 -0.05150 0.000001000.00000 49 D3 -0.00578 0.03947 0.000001000.00000 50 D4 -0.00672 0.02986 0.000001000.00000 51 D5 0.16453 -0.11805 0.000001000.00000 52 D6 0.16358 -0.12765 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00090 0.000001000.00000 55 D9 0.01201 -0.00920 0.000001000.00000 56 D10 0.00430 0.00091 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01631 -0.00830 0.000001000.00000 59 D13 -0.01201 0.00920 0.000001000.00000 60 D14 -0.01631 0.00830 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05754 -0.05876 0.000001000.00000 63 D17 -0.00411 -0.01786 0.000001000.00000 64 D18 0.16618 -0.14402 0.000001000.00000 65 D19 0.05549 -0.05247 0.000001000.00000 66 D20 -0.00616 -0.01157 0.000001000.00000 67 D21 0.16413 -0.13774 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00366 -0.00802 0.000001000.00000 70 D24 0.01250 -0.01331 0.000001000.00000 71 D25 0.00366 0.00802 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01616 -0.00529 0.000001000.00000 74 D28 -0.01250 0.01331 0.000001000.00000 75 D29 -0.01616 0.00529 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05754 0.05876 0.000001000.00000 78 D32 -0.05549 0.05248 0.000001000.00000 79 D33 0.00411 0.01786 0.000001000.00000 80 D34 0.00616 0.01157 0.000001000.00000 81 D35 -0.16619 0.14403 0.000001000.00000 82 D36 -0.16414 0.13774 0.000001000.00000 83 D37 -0.05537 0.04189 0.000001000.00000 84 D38 0.00578 -0.03948 0.000001000.00000 85 D39 -0.16453 0.11804 0.000001000.00000 86 D40 -0.05442 0.05150 0.000001000.00000 87 D41 0.00673 -0.02986 0.000001000.00000 88 D42 -0.16358 0.12765 0.000001000.00000 RFO step: Lambda0=5.694101324D-07 Lambda=-1.24147038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750833 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R2 4.00846 0.00135 0.00000 -0.00468 -0.00467 4.00379 R3 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R4 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R5 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R7 4.00217 0.00221 0.00000 -0.01210 -0.01211 3.99006 R8 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R9 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R10 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R11 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R13 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A2 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A3 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A4 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A5 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A6 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 A7 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A10 1.80583 -0.00013 0.00000 0.00453 0.00450 1.81033 A11 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A12 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A13 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A14 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A16 1.80583 -0.00013 0.00000 0.00454 0.00450 1.81033 A17 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A18 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A19 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A20 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A21 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A22 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A23 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A26 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A27 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A28 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 D1 1.13606 -0.00077 0.00000 -0.01116 -0.01117 1.12489 D2 -1.61330 -0.00057 0.00000 -0.01159 -0.01159 -1.62489 D3 -0.61762 0.00014 0.00000 -0.00280 -0.00280 -0.62042 D4 2.91621 0.00034 0.00000 -0.00323 -0.00322 2.91299 D5 3.07014 -0.00014 0.00000 -0.00400 -0.00401 3.06613 D6 0.32078 0.00006 0.00000 -0.00443 -0.00443 0.31635 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09729 D9 2.16762 0.00009 0.00000 0.00273 0.00275 2.17037 D10 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09729 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01732 0.00006 0.00000 0.00178 0.00179 -2.01553 D13 -2.16762 -0.00009 0.00000 -0.00273 -0.00275 -2.17037 D14 2.01732 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13677 0.00087 0.00000 0.01054 0.01056 -1.12621 D17 0.60171 0.00051 0.00000 0.01982 0.01982 0.62153 D18 -3.08189 0.00047 0.00000 0.00788 0.00790 -3.07399 D19 1.61200 0.00071 0.00000 0.01150 0.01150 1.62350 D20 -2.93271 0.00035 0.00000 0.02077 0.02076 -2.91195 D21 -0.33313 0.00031 0.00000 0.00884 0.00885 -0.32428 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09276 0.00002 0.00000 0.00346 0.00347 2.09622 D24 -2.17431 0.00001 0.00000 0.00226 0.00227 -2.17204 D25 -2.09276 -0.00002 0.00000 -0.00346 -0.00347 -2.09622 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01612 -0.00001 0.00000 -0.00119 -0.00120 2.01492 D28 2.17431 -0.00001 0.00000 -0.00226 -0.00227 2.17204 D29 -2.01612 0.00001 0.00000 0.00119 0.00120 -2.01492 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.13677 -0.00087 0.00000 -0.01054 -0.01056 1.12621 D32 -1.61199 -0.00071 0.00000 -0.01150 -0.01150 -1.62350 D33 -0.60171 -0.00051 0.00000 -0.01982 -0.01982 -0.62153 D34 2.93271 -0.00035 0.00000 -0.02077 -0.02076 2.91195 D35 3.08189 -0.00047 0.00000 -0.00788 -0.00790 3.07399 D36 0.33313 -0.00031 0.00000 -0.00884 -0.00885 0.32428 D37 -1.13606 0.00077 0.00000 0.01116 0.01117 -1.12489 D38 0.61762 -0.00014 0.00000 0.00280 0.00280 0.62042 D39 -3.07014 0.00014 0.00000 0.00400 0.00401 -3.06613 D40 1.61329 0.00057 0.00000 0.01159 0.01159 1.62489 D41 -2.91621 -0.00034 0.00000 0.00323 0.00322 -2.91299 D42 -0.32078 -0.00006 0.00000 0.00443 0.00443 -0.31635 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.030164 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-6.216201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961275 -1.960639 -1.860721 2 6 0 1.686160 -0.628650 -2.111404 3 6 0 1.754487 0.318369 -1.104925 4 6 0 0.226085 -0.260312 0.231985 5 6 0 -0.317483 -1.387266 -0.358796 6 6 0 0.427615 -2.541310 -0.519212 7 1 0 2.510859 0.211269 -0.348902 8 1 0 1.475164 1.334396 -1.313896 9 1 0 1.139850 -2.805088 0.241027 10 1 0 0.003922 -3.377858 -1.043254 11 1 0 -1.166629 -1.249399 -1.006236 12 1 0 0.925323 -0.389044 1.037984 13 1 0 -0.355208 0.641384 0.287152 14 1 0 1.078700 -0.399278 -2.970249 15 1 0 2.728660 -2.203536 -1.148721 16 1 0 1.833150 -2.685280 -2.643298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383012 0.000000 3 C 2.409951 1.383660 0.000000 4 C 3.206465 2.785492 2.111448 0.000000 5 C 2.788777 2.767982 2.785491 1.383660 0.000000 6 C 2.118712 2.788777 3.206465 2.409952 1.383012 7 H 2.702744 2.119435 1.074774 2.404165 3.248835 8 H 3.375289 2.129340 1.074244 2.548143 3.396063 9 H 2.409395 3.251042 3.456205 2.703874 2.119865 10 H 2.551077 3.395440 4.090278 3.375601 2.129376 11 H 3.319607 3.121720 3.316709 2.109772 1.076678 12 H 3.456241 3.248836 2.404165 1.074774 2.119435 13 H 4.092674 3.396063 2.548143 1.074244 2.129340 14 H 2.108990 1.076678 2.109772 3.316710 3.121720 15 H 1.074627 2.119865 2.703874 3.456205 3.251041 16 H 1.074219 2.129376 3.375601 4.090278 3.395440 6 7 8 9 10 6 C 0.000000 7 H 3.456241 0.000000 8 H 4.092674 1.807012 0.000000 9 H 1.074627 3.365426 4.434586 0.000000 10 H 1.074219 4.432684 4.944000 1.807699 0.000000 11 H 2.108990 4.011179 3.708062 3.048882 2.429381 12 H 2.702744 2.190378 2.967138 2.553122 3.756799 13 H 3.375289 2.967138 2.528613 3.757060 4.248912 14 H 3.319608 3.048821 2.430291 4.012974 3.706804 15 H 2.409394 2.553122 3.757060 2.194899 2.968897 16 H 2.551077 3.756799 4.248912 2.968897 2.527030 11 12 13 14 15 11 H 0.000000 12 H 3.048821 0.000000 13 H 2.430291 1.807012 0.000000 14 H 3.101864 4.011180 3.708063 0.000000 15 H 4.012974 3.365425 4.434585 3.048882 0.000000 16 H 3.706804 4.432684 4.944000 2.429382 1.807699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059356 1.204943 0.179398 2 6 0 -1.383991 -0.000085 -0.416626 3 6 0 -1.055724 -1.205006 0.179125 4 6 0 1.055724 -1.205006 0.179126 5 6 0 1.383991 -0.000085 -0.416626 6 6 0 1.059356 1.204943 0.179398 7 1 0 -1.095189 -1.276105 1.250819 8 1 0 -1.264306 -2.124516 -0.335651 9 1 0 1.097450 1.277017 1.250928 10 1 0 1.263515 2.124396 -0.337199 11 1 0 1.550931 0.000097 -1.480283 12 1 0 1.095189 -1.276104 1.250819 13 1 0 1.264306 -2.124516 -0.335651 14 1 0 -1.550932 0.000097 -1.480282 15 1 0 -1.097449 1.277016 1.250928 16 1 0 -1.263515 2.124396 -0.337198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390023 3.8092914 2.4037620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3894243684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602691312 A.U. after 11 cycles Convg = 0.2721D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301743 0.001648565 -0.002190827 2 6 0.000687394 -0.001365626 0.000780307 3 6 0.000814582 0.000659364 -0.000995895 4 6 -0.001213591 -0.000108537 0.000778129 5 6 0.001224138 -0.001162405 0.000310793 6 6 -0.002724801 0.000124074 0.001331220 7 1 -0.000168161 -0.000016344 -0.000067238 8 1 -0.000051570 -0.000080495 -0.000093915 9 1 0.000199541 0.000180221 -0.000313098 10 1 -0.000125128 0.000098106 0.000112511 11 1 0.000064754 -0.000092780 0.000386220 12 1 -0.000047074 0.000029506 -0.000173149 13 1 -0.000051683 -0.000080540 -0.000093818 14 1 0.000387726 0.000029514 0.000103710 15 1 -0.000368080 -0.000034689 0.000183405 16 1 0.000070210 0.000172067 -0.000058354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724801 RMS 0.000781817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311056 RMS 0.000411160 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23357 0.00587 0.01392 0.01648 0.01999 Eigenvalues --- 0.02658 0.04134 0.04505 0.05295 0.06099 Eigenvalues --- 0.06222 0.06448 0.06605 0.06646 0.07199 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16152 0.19254 0.30449 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38243 0.38467 0.40673 Eigenvalues --- 0.41594 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58170 -0.57387 -0.17040 -0.17040 0.16917 R5 D35 D18 D6 D42 1 0.16917 0.13415 -0.13415 -0.13071 0.13071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17040 0.00114 -0.23357 2 R2 -0.58397 0.58170 0.00000 0.00587 3 R3 0.00295 0.00424 0.00000 0.01392 4 R4 0.00403 0.00480 -0.00054 0.01648 5 R5 -0.05322 0.16917 0.00000 0.01999 6 R6 -0.00005 -0.02291 -0.00007 0.02658 7 R7 0.58176 -0.57387 0.00000 0.04134 8 R8 -0.00307 0.00301 -0.00061 0.04505 9 R9 -0.00415 0.00642 0.00000 0.05295 10 R10 -0.05322 0.16917 0.00021 0.06099 11 R11 -0.00307 0.00301 0.00000 0.06222 12 R12 -0.00415 0.00642 0.00000 0.06448 13 R13 0.05300 -0.17040 0.00023 0.06605 14 R14 -0.00005 -0.02291 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07199 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 0.11047 -0.10883 -0.00007 0.08198 18 A2 -0.01561 0.02715 0.00000 0.08272 19 A3 -0.04492 0.03525 -0.00024 0.08325 20 A4 0.00004 -0.02650 0.00000 0.08654 21 A5 0.04287 -0.00549 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04971 0.00006 0.14863 24 A8 -0.00673 -0.02925 0.00000 0.14865 25 A9 0.00666 -0.01568 0.00000 0.15994 26 A10 -0.10911 0.08707 -0.00093 0.16152 27 A11 0.01610 -0.02147 0.00000 0.19254 28 A12 0.04550 -0.03571 0.00141 0.30449 29 A13 -0.00144 0.00508 -0.00013 0.34422 30 A14 -0.04308 0.03630 0.00000 0.34437 31 A15 0.02191 -0.01250 0.00000 0.34437 32 A16 -0.10911 0.08707 -0.00007 0.34439 33 A17 -0.00145 0.00508 0.00000 0.34441 34 A18 -0.04308 0.03630 0.00000 0.34441 35 A19 0.01610 -0.02147 -0.00016 0.34448 36 A20 0.04550 -0.03571 -0.00019 0.34470 37 A21 0.02191 -0.01250 0.00000 0.34598 38 A22 -0.00015 0.04971 -0.00103 0.38243 39 A23 0.00666 -0.01568 0.00000 0.38467 40 A24 -0.00673 -0.02926 0.00000 0.40673 41 A25 0.11047 -0.10883 -0.00092 0.41594 42 A26 0.00004 -0.02650 -0.00276 0.49384 43 A27 0.04287 -0.00549 0.000001000.00000 44 A28 -0.01561 0.02715 0.000001000.00000 45 A29 -0.04492 0.03525 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.05453 -0.05488 0.000001000.00000 48 D2 0.05374 -0.06426 0.000001000.00000 49 D3 -0.00624 0.03245 0.000001000.00000 50 D4 -0.00703 0.02307 0.000001000.00000 51 D5 0.16408 -0.12133 0.000001000.00000 52 D6 0.16329 -0.13071 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00375 -0.00068 0.000001000.00000 55 D9 0.01277 -0.00691 0.000001000.00000 56 D10 0.00374 0.00068 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01652 -0.00623 0.000001000.00000 59 D13 -0.01277 0.00691 0.000001000.00000 60 D14 -0.01652 0.00623 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05722 -0.04473 0.000001000.00000 63 D17 -0.00406 0.00586 0.000001000.00000 64 D18 0.16588 -0.13415 0.000001000.00000 65 D19 0.05512 -0.03827 0.000001000.00000 66 D20 -0.00615 0.01232 0.000001000.00000 67 D21 0.16379 -0.12768 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00488 0.000001000.00000 70 D24 0.01270 -0.01163 0.000001000.00000 71 D25 0.00369 0.00488 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01638 -0.00676 0.000001000.00000 74 D28 -0.01270 0.01163 0.000001000.00000 75 D29 -0.01638 0.00676 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05722 0.04474 0.000001000.00000 78 D32 -0.05513 0.03828 0.000001000.00000 79 D33 0.00405 -0.00585 0.000001000.00000 80 D34 0.00615 -0.01232 0.000001000.00000 81 D35 -0.16589 0.13415 0.000001000.00000 82 D36 -0.16379 0.12769 0.000001000.00000 83 D37 -0.05452 0.05487 0.000001000.00000 84 D38 0.00624 -0.03245 0.000001000.00000 85 D39 -0.16408 0.12133 0.000001000.00000 86 D40 -0.05373 0.06426 0.000001000.00000 87 D41 0.00703 -0.02307 0.000001000.00000 88 D42 -0.16329 0.13071 0.000001000.00000 RFO step: Lambda0=5.592414748D-06 Lambda=-6.34776384D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446424 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R2 4.00379 0.00231 0.00000 0.00835 0.00835 4.01214 R3 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R4 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R5 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R6 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R7 3.99006 0.00138 0.00000 0.00967 0.00967 3.99973 R8 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R9 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R10 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R13 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R14 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A2 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A3 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A4 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A5 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A6 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 A7 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A8 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A9 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A10 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A11 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A12 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A13 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A14 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A15 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A16 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A17 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A18 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A19 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A20 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A21 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A22 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A23 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A24 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A25 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A26 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A27 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A28 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A29 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A30 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 D1 1.12489 -0.00042 0.00000 -0.00239 -0.00239 1.12250 D2 -1.62489 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D3 -0.62042 0.00010 0.00000 0.00154 0.00154 -0.61888 D4 2.91299 0.00016 0.00000 -0.00258 -0.00258 2.91041 D5 3.06613 -0.00006 0.00000 0.00186 0.00186 3.06799 D6 0.31635 0.00000 0.00000 -0.00225 -0.00226 0.31409 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09729 0.00003 0.00000 0.00073 0.00073 -2.09656 D9 2.17037 0.00002 0.00000 0.00130 0.00130 2.17167 D10 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D13 -2.17037 -0.00002 0.00000 -0.00130 -0.00130 -2.17167 D14 2.01553 0.00001 0.00000 -0.00057 -0.00057 2.01496 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12621 0.00039 0.00000 0.00260 0.00260 -1.12361 D17 0.62153 0.00010 0.00000 0.00780 0.00780 0.62933 D18 -3.07399 0.00014 0.00000 0.00774 0.00773 -3.06625 D19 1.62350 0.00032 0.00000 0.00700 0.00700 1.63050 D20 -2.91195 0.00003 0.00000 0.01220 0.01220 -2.89974 D21 -0.32428 0.00007 0.00000 0.01213 0.01213 -0.31215 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00003 0.00000 0.00356 0.00356 2.09979 D24 -2.17204 -0.00001 0.00000 0.00377 0.00377 -2.16828 D25 -2.09622 0.00003 0.00000 -0.00356 -0.00356 -2.09979 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01492 0.00002 0.00000 0.00021 0.00021 2.01512 D28 2.17204 0.00001 0.00000 -0.00377 -0.00377 2.16828 D29 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01512 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12621 -0.00039 0.00000 -0.00261 -0.00260 1.12361 D32 -1.62350 -0.00032 0.00000 -0.00700 -0.00700 -1.63050 D33 -0.62153 -0.00010 0.00000 -0.00780 -0.00781 -0.62933 D34 2.91195 -0.00003 0.00000 -0.01220 -0.01220 2.89974 D35 3.07399 -0.00014 0.00000 -0.00774 -0.00773 3.06625 D36 0.32428 -0.00007 0.00000 -0.01214 -0.01213 0.31215 D37 -1.12489 0.00042 0.00000 0.00239 0.00239 -1.12250 D38 0.62042 -0.00010 0.00000 -0.00154 -0.00154 0.61888 D39 -3.06613 0.00006 0.00000 -0.00186 -0.00186 -3.06799 D40 1.62489 0.00035 0.00000 0.00651 0.00651 1.63139 D41 -2.91299 -0.00016 0.00000 0.00258 0.00258 -2.91041 D42 -0.31635 0.00000 0.00000 0.00225 0.00226 -0.31409 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017314 0.001800 NO RMS Displacement 0.004464 0.001200 NO Predicted change in Energy=-2.898437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962196 -1.959829 -1.862809 2 6 0 1.689859 -0.628242 -2.113201 3 6 0 1.757309 0.317891 -1.105949 4 6 0 0.225201 -0.262193 0.234202 5 6 0 -0.319470 -1.389010 -0.355620 6 6 0 0.425336 -2.541712 -0.518501 7 1 0 2.515424 0.215173 -0.351409 8 1 0 1.472723 1.332281 -1.315289 9 1 0 1.140693 -2.804803 0.238636 10 1 0 -0.000216 -3.378493 -1.040248 11 1 0 -1.173383 -1.251763 -0.997616 12 1 0 0.921256 -0.388408 1.043027 13 1 0 -0.355530 0.640072 0.283903 14 1 0 1.087862 -0.395615 -2.975552 15 1 0 2.726314 -2.204458 -1.148324 16 1 0 1.836355 -2.683134 -2.646716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 C 2.408905 1.383573 0.000000 4 C 3.208828 2.790970 2.116567 0.000000 5 C 2.793466 2.775835 2.790970 1.383573 0.000000 6 C 2.123132 2.793466 3.208827 2.408905 1.382023 7 H 2.705739 2.120570 1.074532 2.411626 3.257306 8 H 3.373033 2.127784 1.074151 2.549428 3.396814 9 H 2.409339 3.251174 3.455335 2.702408 2.118887 10 H 2.557396 3.401685 4.093466 3.374368 2.128070 11 H 3.328929 3.135516 3.326335 2.110134 1.077109 12 H 3.463640 3.257306 2.411626 1.074532 2.120570 13 H 4.091419 3.396814 2.549428 1.074151 2.127784 14 H 2.109365 1.077109 2.110134 3.326335 3.135516 15 H 1.074341 2.118887 2.702408 3.455334 3.251174 16 H 1.074019 2.128070 3.374368 4.093466 3.401685 6 7 8 9 10 6 C 0.000000 7 H 3.463640 0.000000 8 H 4.091419 1.806715 0.000000 9 H 1.074341 3.370206 4.431748 0.000000 10 H 1.074019 4.440425 4.943338 1.807301 0.000000 11 H 2.109365 4.022037 3.712153 3.048803 2.429221 12 H 2.705739 2.202302 2.970949 2.556201 3.758956 13 H 3.373033 2.970949 2.525684 3.756048 4.245997 14 H 3.328929 3.049118 2.426977 4.017210 3.718450 15 H 2.409339 2.556200 3.756047 2.190494 2.970522 16 H 2.557396 3.758956 4.245997 2.970522 2.537175 11 12 13 14 15 11 H 0.000000 12 H 3.049117 0.000000 13 H 2.426977 1.806715 0.000000 14 H 3.123851 4.022037 3.712153 0.000000 15 H 4.017210 3.370206 4.431748 3.048803 0.000000 16 H 3.718451 4.440425 4.943338 2.429222 1.807301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061566 1.204456 0.178979 2 6 0 -1.387918 0.000393 -0.415760 3 6 0 -1.058283 -1.204446 0.179199 4 6 0 1.058284 -1.204446 0.179199 5 6 0 1.387918 0.000394 -0.415760 6 6 0 1.061566 1.204457 0.178978 7 1 0 -1.101151 -1.279873 1.250222 8 1 0 -1.262841 -2.122354 -0.339841 9 1 0 1.095247 1.276321 1.250384 10 1 0 1.268587 2.123638 -0.336545 11 1 0 1.561926 -0.000157 -1.478721 12 1 0 1.101151 -1.279873 1.250222 13 1 0 1.262843 -2.122353 -0.339841 14 1 0 -1.561926 -0.000157 -1.478721 15 1 0 -1.095247 1.276320 1.250384 16 1 0 -1.268588 2.123637 -0.336544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430857 3.7927887 2.3976264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2504115372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602722340 A.U. after 10 cycles Convg = 0.7893D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001569767 0.001026044 -0.002349260 2 6 -0.000027813 -0.001051750 0.000813551 3 6 0.000041849 0.001129994 -0.000753382 4 6 -0.001140942 0.000682166 0.000281242 5 6 0.001164383 -0.000600380 -0.000229316 6 6 -0.002635891 -0.000566275 0.001329472 7 1 -0.000355899 -0.000334393 0.000307883 8 1 0.000231441 0.000127612 -0.000073730 9 1 0.000334958 0.000143615 -0.000195757 10 1 -0.000016730 -0.000052601 -0.000098792 11 1 0.000538038 -0.000111796 0.000324007 12 1 0.000431984 -0.000036085 -0.000381285 13 1 -0.000129328 -0.000008981 0.000241841 14 1 0.000315566 -0.000196017 0.000518609 15 1 -0.000252487 -0.000078804 0.000318084 16 1 -0.000068895 -0.000072349 -0.000053168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635891 RMS 0.000754170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001707110 RMS 0.000358986 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23464 0.00585 0.01319 0.01390 0.01996 Eigenvalues --- 0.02834 0.04031 0.04137 0.05296 0.06220 Eigenvalues --- 0.06255 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16321 0.19256 0.29429 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37839 0.38488 0.40681 Eigenvalues --- 0.41518 0.475971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60674 -0.54927 -0.17425 -0.17425 0.17101 R5 D42 D6 D5 D39 1 0.17101 0.14366 -0.14366 -0.11670 0.11669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17425 0.00162 -0.23464 2 R2 -0.58345 0.60674 0.00000 0.00585 3 R3 0.00298 0.00313 -0.00032 0.01319 4 R4 0.00406 0.00428 0.00000 0.01390 5 R5 -0.05315 0.17101 0.00000 0.01996 6 R6 -0.00002 -0.02169 0.00046 0.02834 7 R7 0.58235 -0.54927 0.00018 0.04031 8 R8 -0.00304 0.00294 0.00000 0.04137 9 R9 -0.00412 0.00668 0.00000 0.05296 10 R10 -0.05315 0.17101 0.00000 0.06220 11 R11 -0.00304 0.00294 0.00011 0.06255 12 R12 -0.00412 0.00668 0.00000 0.06446 13 R13 0.05304 -0.17425 0.00005 0.06633 14 R14 -0.00002 -0.02169 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07373 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.11018 -0.10420 0.00004 0.08209 18 A2 -0.01544 0.02886 0.00000 0.08277 19 A3 -0.04521 0.03531 -0.00035 0.08318 20 A4 0.00034 -0.04684 0.00000 0.08658 21 A5 0.04289 0.00542 0.00004 0.09752 22 A6 -0.02152 0.01299 -0.00019 0.10034 23 A7 -0.00003 0.05513 0.00000 0.14885 24 A8 -0.00673 -0.02559 -0.00003 0.14886 25 A9 0.00666 -0.01850 0.00000 0.16008 26 A10 -0.10952 0.09124 -0.00023 0.16321 27 A11 0.01638 -0.01228 0.00000 0.19256 28 A12 0.04523 -0.04587 0.00164 0.29429 29 A13 -0.00085 0.02094 0.00006 0.34423 30 A14 -0.04330 0.02289 0.00000 0.34437 31 A15 0.02194 -0.01427 0.00000 0.34437 32 A16 -0.10952 0.09124 0.00000 0.34439 33 A17 -0.00085 0.02094 0.00000 0.34441 34 A18 -0.04330 0.02289 0.00000 0.34441 35 A19 0.01638 -0.01228 -0.00001 0.34448 36 A20 0.04523 -0.04587 0.00011 0.34477 37 A21 0.02194 -0.01427 0.00000 0.34598 38 A22 -0.00003 0.05513 -0.00177 0.37839 39 A23 0.00666 -0.01850 0.00000 0.38488 40 A24 -0.00673 -0.02559 0.00000 0.40681 41 A25 0.11018 -0.10420 0.00002 0.41518 42 A26 0.00033 -0.04684 -0.00150 0.47597 43 A27 0.04289 0.00542 0.000001000.00000 44 A28 -0.01544 0.02886 0.000001000.00000 45 A29 -0.04521 0.03531 0.000001000.00000 46 A30 -0.02152 0.01299 0.000001000.00000 47 D1 0.05517 -0.06706 0.000001000.00000 48 D2 0.05405 -0.09403 0.000001000.00000 49 D3 -0.00576 0.04105 0.000001000.00000 50 D4 -0.00688 0.01408 0.000001000.00000 51 D5 0.16450 -0.11670 0.000001000.00000 52 D6 0.16338 -0.14366 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00351 0.00235 0.000001000.00000 55 D9 0.01301 -0.00080 0.000001000.00000 56 D10 0.00351 -0.00235 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01652 -0.00315 0.000001000.00000 59 D13 -0.01301 0.00080 0.000001000.00000 60 D14 -0.01652 0.00315 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05652 -0.03221 0.000001000.00000 63 D17 -0.00467 0.04338 0.000001000.00000 64 D18 0.16534 -0.10248 0.000001000.00000 65 D19 0.05479 -0.00679 0.000001000.00000 66 D20 -0.00641 0.06880 0.000001000.00000 67 D21 0.16360 -0.07706 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00388 0.01088 0.000001000.00000 70 D24 0.01256 0.00424 0.000001000.00000 71 D25 0.00389 -0.01088 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01644 -0.00664 0.000001000.00000 74 D28 -0.01256 -0.00424 0.000001000.00000 75 D29 -0.01644 0.00664 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05653 0.03221 0.000001000.00000 78 D32 -0.05479 0.00679 0.000001000.00000 79 D33 0.00466 -0.04338 0.000001000.00000 80 D34 0.00640 -0.06880 0.000001000.00000 81 D35 -0.16534 0.10248 0.000001000.00000 82 D36 -0.16360 0.07706 0.000001000.00000 83 D37 -0.05516 0.06706 0.000001000.00000 84 D38 0.00577 -0.04105 0.000001000.00000 85 D39 -0.16450 0.11669 0.000001000.00000 86 D40 -0.05405 0.09403 0.000001000.00000 87 D41 0.00688 -0.01408 0.000001000.00000 88 D42 -0.16338 0.14366 0.000001000.00000 RFO step: Lambda0=1.123862060D-05 Lambda=-4.10840858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211174 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R2 4.01214 0.00171 0.00000 0.00216 0.00216 4.01430 R3 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R4 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R5 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R6 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R7 3.99973 0.00030 0.00000 0.01263 0.01263 4.01236 R8 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R9 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R10 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R14 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 A1 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A2 2.07149 0.00010 0.00000 0.00035 0.00034 2.07183 A3 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A4 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A5 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A6 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A7 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A8 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A9 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A10 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A11 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A12 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A13 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A14 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A15 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A16 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A17 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A18 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A19 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A20 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A21 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A22 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A23 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A24 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A25 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A26 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A27 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A28 2.07149 0.00010 0.00000 0.00035 0.00034 2.07183 A29 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 1.12250 -0.00028 0.00000 0.00380 0.00380 1.12630 D2 -1.63139 -0.00031 0.00000 -0.00448 -0.00449 -1.63588 D3 -0.61888 0.00024 0.00000 0.00841 0.00841 -0.61047 D4 2.91041 0.00021 0.00000 0.00013 0.00012 2.91054 D5 3.06799 -0.00015 0.00000 0.00394 0.00394 3.07193 D6 0.31409 -0.00018 0.00000 -0.00434 -0.00434 0.30975 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00088 0.00087 -2.09569 D9 2.17167 0.00005 0.00000 0.00095 0.00095 2.17262 D10 2.09656 -0.00004 0.00000 -0.00088 -0.00087 2.09569 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01496 0.00001 0.00000 0.00008 0.00008 -2.01488 D13 -2.17167 -0.00005 0.00000 -0.00095 -0.00095 -2.17262 D14 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12361 0.00018 0.00000 -0.00283 -0.00283 -1.12644 D17 0.62933 -0.00034 0.00000 -0.00638 -0.00639 0.62295 D18 -3.06625 -0.00012 0.00000 0.00249 0.00249 -3.06376 D19 1.63050 0.00021 0.00000 0.00561 0.00561 1.63611 D20 -2.89974 -0.00031 0.00000 0.00205 0.00205 -2.89770 D21 -0.31215 -0.00009 0.00000 0.01093 0.01093 -0.30122 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00013 0.00000 0.00064 0.00064 2.10043 D24 -2.16828 -0.00013 0.00000 0.00117 0.00117 -2.16711 D25 -2.09979 0.00013 0.00000 -0.00064 -0.00064 -2.10043 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D28 2.16828 0.00013 0.00000 -0.00117 -0.00117 2.16711 D29 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12361 -0.00018 0.00000 0.00282 0.00283 1.12643 D32 -1.63050 -0.00021 0.00000 -0.00561 -0.00561 -1.63611 D33 -0.62933 0.00034 0.00000 0.00638 0.00639 -0.62295 D34 2.89974 0.00031 0.00000 -0.00205 -0.00205 2.89769 D35 3.06625 0.00012 0.00000 -0.00249 -0.00249 3.06376 D36 0.31215 0.00009 0.00000 -0.01093 -0.01093 0.30122 D37 -1.12250 0.00028 0.00000 -0.00380 -0.00380 -1.12630 D38 0.61888 -0.00024 0.00000 -0.00841 -0.00841 0.61047 D39 -3.06799 0.00015 0.00000 -0.00394 -0.00394 -3.07193 D40 1.63139 0.00031 0.00000 0.00448 0.00449 1.63588 D41 -2.91041 -0.00021 0.00000 -0.00013 -0.00012 -2.91054 D42 -0.31409 0.00018 0.00000 0.00434 0.00434 -0.30975 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.495216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962478 -1.961158 -1.863966 2 6 0 1.689208 -0.628803 -2.111513 3 6 0 1.759841 0.319828 -1.107495 4 6 0 0.222894 -0.262088 0.236888 5 6 0 -0.317669 -1.388643 -0.356076 6 6 0 0.424790 -2.543354 -0.518933 7 1 0 2.516499 0.218020 -0.351434 8 1 0 1.471829 1.333359 -1.316603 9 1 0 1.142660 -2.806081 0.235993 10 1 0 -0.001531 -3.380006 -1.040441 11 1 0 -1.173291 -1.251776 -0.995127 12 1 0 0.920051 -0.386422 1.044995 13 1 0 -0.357120 0.640887 0.283196 14 1 0 1.090144 -0.394798 -2.974978 15 1 0 2.724305 -2.207242 -1.147489 16 1 0 1.836841 -2.683965 -2.648485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382435 0.000000 3 C 2.411681 1.383091 0.000000 4 C 3.213500 2.792767 2.123252 0.000000 5 C 2.792951 2.772449 2.792767 1.383091 0.000000 6 C 2.124276 2.792951 3.213499 2.411681 1.382435 7 H 2.709891 2.121178 1.074487 2.416040 3.257897 8 H 3.375527 2.128195 1.074208 2.553159 3.396205 9 H 2.407452 3.248083 3.457915 2.705157 2.119490 10 H 2.559033 3.402193 4.098255 3.376885 2.129279 11 H 3.330337 3.135014 3.329539 2.108715 1.076665 12 H 3.468213 3.257898 2.416040 1.074487 2.121178 13 H 4.094078 3.396204 2.553159 1.074208 2.128195 14 H 2.109217 1.076665 2.108715 3.329537 3.135014 15 H 1.074373 2.119490 2.705156 3.457916 3.248083 16 H 1.074107 2.129279 3.376885 4.098255 3.402193 6 7 8 9 10 6 C 0.000000 7 H 3.468212 0.000000 8 H 4.094078 1.807448 0.000000 9 H 1.074373 3.373084 4.433269 0.000000 10 H 1.074107 4.445334 4.945995 1.807718 0.000000 11 H 2.109217 4.023579 3.712537 3.048795 2.429905 12 H 2.709892 2.205451 2.973088 2.561013 3.762964 13 H 3.375527 2.973089 2.526643 3.759409 4.248063 14 H 3.330337 3.048445 2.425370 4.015891 3.720975 15 H 2.407452 2.561012 3.759408 2.185002 2.969346 16 H 2.559033 3.762964 4.248063 2.969346 2.539663 11 12 13 14 15 11 H 0.000000 12 H 3.048445 0.000000 13 H 2.425370 1.807447 0.000000 14 H 3.126876 4.023579 3.712535 0.000000 15 H 4.015891 3.373086 4.433269 3.048795 0.000000 16 H 3.720975 4.445335 4.945994 2.429905 1.807719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062139 1.205980 0.178558 2 6 0 -1.386224 0.000289 -0.415078 3 6 0 -1.061625 -1.205701 0.179199 4 6 0 1.061626 -1.205700 0.179199 5 6 0 1.386225 0.000290 -0.415078 6 6 0 1.062137 1.205981 0.178558 7 1 0 -1.102725 -1.282711 1.250135 8 1 0 -1.263321 -2.123097 -0.341979 9 1 0 1.092500 1.278281 1.250066 10 1 0 1.269831 2.124960 -0.337239 11 1 0 1.563439 -0.000845 -1.477058 12 1 0 1.102726 -1.282712 1.250135 13 1 0 1.263322 -2.123096 -0.341980 14 1 0 -1.563438 -0.000847 -1.477058 15 1 0 -1.092502 1.278280 1.250065 16 1 0 -1.269833 2.124958 -0.337240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358310 3.7906706 2.3941867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1582498343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602739960 A.U. after 10 cycles Convg = 0.4741D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948473 0.001078663 -0.001355509 2 6 0.000914439 -0.000346043 0.000398544 3 6 0.000067792 0.000399263 -0.001020843 4 6 -0.001097421 -0.000041922 -0.000001584 5 6 0.000458756 -0.000518557 0.000797093 6 6 -0.001716028 0.000069829 0.000975183 7 1 -0.000443014 -0.000367556 0.000352897 8 1 0.000376370 0.000006094 -0.000184033 9 1 0.000035391 0.000034451 -0.000028642 10 1 -0.000089574 0.000108881 -0.000016539 11 1 0.000420371 -0.000069335 -0.000096712 12 1 0.000490586 -0.000014088 -0.000463735 13 1 -0.000189176 -0.000208033 0.000310668 14 1 -0.000081274 -0.000259263 0.000342091 15 1 -0.000041618 0.000005291 0.000038715 16 1 -0.000054074 0.000122324 -0.000047595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716028 RMS 0.000542647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001589196 RMS 0.000299820 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22807 0.00585 0.00816 0.01394 0.01872 Eigenvalues --- 0.01989 0.04103 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06631 0.06846 0.07364 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09717 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17076 0.19256 0.28365 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37227 0.38483 0.40687 Eigenvalues --- 0.41562 0.471811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.64531 -0.50256 -0.17484 -0.17484 0.16987 R5 D42 D6 A25 A1 1 0.16987 0.15387 -0.15387 -0.11697 -0.11697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.17484 0.00095 -0.22807 2 R2 -0.58266 0.64531 0.00000 0.00585 3 R3 0.00303 0.00246 0.00048 0.00816 4 R4 0.00411 0.00376 0.00000 0.01394 5 R5 -0.05307 0.16987 -0.00045 0.01872 6 R6 0.00001 -0.02096 0.00000 0.01989 7 R7 0.58325 -0.50256 -0.00008 0.04103 8 R8 -0.00299 0.00240 0.00000 0.04115 9 R9 -0.00408 0.00642 0.00000 0.05289 10 R10 -0.05307 0.16987 0.00000 0.06233 11 R11 -0.00299 0.00240 -0.00007 0.06249 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05313 -0.17484 0.00000 0.06631 14 R14 0.00001 -0.02096 0.00021 0.06846 15 R15 0.00303 0.00246 -0.00011 0.07364 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 0.10964 -0.11697 -0.00017 0.08200 18 A2 -0.01509 0.03181 0.00000 0.08273 19 A3 -0.04503 0.04157 -0.00029 0.08338 20 A4 0.00073 -0.05809 0.00000 0.08659 21 A5 0.04294 -0.00011 0.00008 0.09717 22 A6 -0.02131 0.01853 0.00009 0.10054 23 A7 0.00009 0.06000 0.00000 0.14934 24 A8 -0.00675 -0.02314 -0.00004 0.14943 25 A9 0.00673 -0.01830 0.00000 0.15965 26 A10 -0.11005 0.07715 -0.00094 0.17076 27 A11 0.01588 -0.00242 0.00000 0.19256 28 A12 0.04465 -0.04235 0.00108 0.28365 29 A13 -0.00013 0.01884 -0.00003 0.34424 30 A14 -0.04327 0.00505 0.00000 0.34437 31 A15 0.02161 -0.00820 0.00000 0.34437 32 A16 -0.11004 0.07715 0.00001 0.34440 33 A17 -0.00013 0.01884 0.00000 0.34441 34 A18 -0.04327 0.00505 0.00000 0.34441 35 A19 0.01588 -0.00242 0.00004 0.34451 36 A20 0.04465 -0.04235 -0.00008 0.34487 37 A21 0.02161 -0.00820 0.00000 0.34598 38 A22 0.00009 0.06000 -0.00069 0.37227 39 A23 0.00673 -0.01830 0.00000 0.38483 40 A24 -0.00675 -0.02314 0.00000 0.40687 41 A25 0.10965 -0.11697 -0.00026 0.41562 42 A26 0.00073 -0.05808 -0.00194 0.47181 43 A27 0.04294 -0.00011 0.000001000.00000 44 A28 -0.01509 0.03181 0.000001000.00000 45 A29 -0.04503 0.04157 0.000001000.00000 46 A30 -0.02131 0.01853 0.000001000.00000 47 D1 0.05603 -0.04107 0.000001000.00000 48 D2 0.05444 -0.09117 0.000001000.00000 49 D3 -0.00508 0.08696 0.000001000.00000 50 D4 -0.00667 0.03686 0.000001000.00000 51 D5 0.16532 -0.10376 0.000001000.00000 52 D6 0.16373 -0.15387 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00337 0.00412 0.000001000.00000 55 D9 0.01297 -0.00143 0.000001000.00000 56 D10 0.00337 -0.00412 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01634 -0.00555 0.000001000.00000 59 D13 -0.01297 0.00144 0.000001000.00000 60 D14 -0.01634 0.00556 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05529 -0.05729 0.000001000.00000 63 D17 -0.00566 0.01079 0.000001000.00000 64 D18 0.16469 -0.09729 0.000001000.00000 65 D19 0.05408 -0.00826 0.000001000.00000 66 D20 -0.00687 0.05982 0.000001000.00000 67 D21 0.16348 -0.04826 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00388 0.01749 0.000001000.00000 70 D24 0.01250 0.01408 0.000001000.00000 71 D25 0.00388 -0.01749 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01638 -0.00341 0.000001000.00000 74 D28 -0.01250 -0.01407 0.000001000.00000 75 D29 -0.01638 0.00342 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05530 0.05729 0.000001000.00000 78 D32 -0.05409 0.00825 0.000001000.00000 79 D33 0.00566 -0.01080 0.000001000.00000 80 D34 0.00687 -0.05983 0.000001000.00000 81 D35 -0.16470 0.09729 0.000001000.00000 82 D36 -0.16349 0.04826 0.000001000.00000 83 D37 -0.05602 0.04106 0.000001000.00000 84 D38 0.00508 -0.08697 0.000001000.00000 85 D39 -0.16532 0.10376 0.000001000.00000 86 D40 -0.05443 0.09117 0.000001000.00000 87 D41 0.00667 -0.03685 0.000001000.00000 88 D42 -0.16373 0.15387 0.000001000.00000 RFO step: Lambda0=3.956202726D-06 Lambda=-5.98214101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427631 RMS(Int)= 0.00002580 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R2 4.01430 0.00159 0.00000 0.01897 0.01898 4.03327 R3 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R4 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R5 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R6 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R7 4.01236 0.00074 0.00000 0.03293 0.03293 4.04530 R8 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R9 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R10 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R11 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R13 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R14 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R15 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A2 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A3 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A4 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A5 1.76539 0.00020 0.00000 -0.00029 -0.00029 1.76509 A6 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 A7 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A8 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A9 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A10 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A11 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A12 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A13 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A14 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A15 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A16 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A17 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A18 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A19 2.07347 0.00003 0.00000 0.00489 0.00482 2.07829 A20 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A21 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A22 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A23 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A24 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A25 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A26 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A27 1.76539 0.00020 0.00000 -0.00029 -0.00030 1.76509 A28 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A29 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A30 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 D1 1.12630 -0.00035 0.00000 0.00694 0.00694 1.13324 D2 -1.63588 -0.00019 0.00000 -0.00690 -0.00690 -1.64278 D3 -0.61047 -0.00013 0.00000 0.01167 0.01167 -0.59880 D4 2.91054 0.00003 0.00000 -0.00217 -0.00217 2.90837 D5 3.07193 -0.00015 0.00000 0.00538 0.00538 3.07732 D6 0.30975 0.00000 0.00000 -0.00846 -0.00846 0.30129 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 0.00002 0.00000 0.00045 0.00045 -2.09524 D9 2.17262 -0.00002 0.00000 -0.00067 -0.00067 2.17195 D10 2.09569 -0.00002 0.00000 -0.00044 -0.00044 2.09525 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01488 -0.00004 0.00000 -0.00111 -0.00111 -2.01599 D13 -2.17262 0.00002 0.00000 0.00067 0.00068 -2.17194 D14 2.01488 0.00004 0.00000 0.00112 0.00112 2.01600 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12644 0.00028 0.00000 -0.00566 -0.00566 -1.13209 D17 0.62295 -0.00026 0.00000 -0.01719 -0.01722 0.60573 D18 -3.06376 -0.00015 0.00000 0.00412 0.00413 -3.05963 D19 1.63611 0.00011 0.00000 0.00801 0.00802 1.64412 D20 -2.89770 -0.00044 0.00000 -0.00352 -0.00354 -2.90124 D21 -0.30122 -0.00032 0.00000 0.01778 0.01780 -0.28342 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.10043 -0.00011 0.00000 0.00162 0.00162 2.10205 D24 -2.16711 -0.00010 0.00000 0.00312 0.00312 -2.16398 D25 -2.10043 0.00011 0.00000 -0.00161 -0.00161 -2.10204 D26 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D27 2.01565 0.00001 0.00000 0.00150 0.00150 2.01715 D28 2.16711 0.00010 0.00000 -0.00311 -0.00311 2.16400 D29 -2.01565 -0.00001 0.00000 -0.00149 -0.00149 -2.01714 D30 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D31 1.12643 -0.00028 0.00000 0.00566 0.00565 1.13209 D32 -1.63611 -0.00011 0.00000 -0.00801 -0.00802 -1.64413 D33 -0.62295 0.00026 0.00000 0.01719 0.01721 -0.60574 D34 2.89769 0.00044 0.00000 0.00352 0.00354 2.90123 D35 3.06376 0.00015 0.00000 -0.00412 -0.00413 3.05963 D36 0.30122 0.00032 0.00000 -0.01779 -0.01781 0.28341 D37 -1.12630 0.00035 0.00000 -0.00694 -0.00694 -1.13324 D38 0.61047 0.00013 0.00000 -0.01167 -0.01167 0.59880 D39 -3.07193 0.00015 0.00000 -0.00539 -0.00538 -3.07732 D40 1.63588 0.00019 0.00000 0.00690 0.00690 1.64278 D41 -2.91054 -0.00003 0.00000 0.00217 0.00217 -2.90837 D42 -0.30975 0.00000 0.00000 0.00846 0.00846 -0.30130 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.013288 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-2.804941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965967 -1.958884 -1.866922 2 6 0 1.690177 -0.627767 -2.113779 3 6 0 1.766873 0.320666 -1.112854 4 6 0 0.217308 -0.266024 0.242560 5 6 0 -0.320203 -1.388934 -0.355278 6 6 0 0.421013 -2.543832 -0.515529 7 1 0 2.516748 0.215957 -0.350727 8 1 0 1.473332 1.332830 -1.319118 9 1 0 1.141425 -2.804217 0.237701 10 1 0 -0.004829 -3.380423 -1.037026 11 1 0 -1.179523 -1.253849 -0.990006 12 1 0 0.921499 -0.388023 1.044649 13 1 0 -0.359293 0.638968 0.283883 14 1 0 1.095958 -0.392306 -2.980393 15 1 0 2.725191 -2.204579 -1.147643 16 1 0 1.840288 -2.681824 -2.650981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381619 0.000000 3 C 2.409275 1.381034 0.000000 4 C 3.220792 2.802237 2.140678 0.000000 5 C 2.799372 2.777287 2.802238 1.381034 0.000000 6 C 2.134317 2.799372 3.220789 2.409275 1.381619 7 H 2.707793 2.122131 1.074297 2.423163 3.259446 8 H 3.373153 2.126604 1.073865 2.563741 3.399081 9 H 2.413275 3.250772 3.461225 2.701193 2.119199 10 H 2.567788 3.407279 4.103990 3.374339 2.128443 11 H 3.340683 3.144840 3.342968 2.108591 1.076828 12 H 3.469260 3.259448 2.423162 1.074297 2.122132 13 H 4.096540 3.399077 2.563742 1.073865 2.126604 14 H 2.109716 1.076828 2.108591 3.342963 3.144838 15 H 1.074313 2.119199 2.701193 3.461233 3.250775 16 H 1.073864 2.128442 3.374339 4.103990 3.407277 6 7 8 9 10 6 C 0.000000 7 H 3.469251 0.000000 8 H 4.096540 1.809393 0.000000 9 H 1.074313 3.370343 4.432720 0.000000 10 H 1.073864 4.445594 4.947654 1.808546 0.000000 11 H 2.109716 4.028825 3.719794 3.049214 2.429903 12 H 2.707796 2.203789 2.975441 2.556859 3.761105 13 H 3.373152 2.975446 2.531714 3.756303 4.245698 14 H 3.340684 3.050208 2.424528 4.021879 3.730583 15 H 2.413275 2.556856 3.756303 2.187935 2.974534 16 H 2.567788 3.761103 4.245698 2.974537 2.548989 11 12 13 14 15 11 H 0.000000 12 H 3.050208 0.000000 13 H 2.424527 1.809393 0.000000 14 H 3.143518 4.028823 3.719782 0.000000 15 H 4.021880 3.370359 4.432726 3.049214 0.000000 16 H 3.730577 4.445601 4.947650 2.429903 1.808546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067162 1.204921 0.178855 2 6 0 -1.388643 0.000130 -0.416124 3 6 0 -1.070336 -1.204351 0.179829 4 6 0 1.070342 -1.204347 0.179824 5 6 0 1.388644 0.000139 -0.416123 6 6 0 1.067155 1.204926 0.178860 7 1 0 -1.101889 -1.281374 1.250897 8 1 0 -1.265852 -2.121671 -0.343129 9 1 0 1.093961 1.275471 1.250519 10 1 0 1.274490 2.124021 -0.336368 11 1 0 1.571761 -0.000693 -1.477267 12 1 0 1.101899 -1.281376 1.250892 13 1 0 1.265861 -2.121662 -0.343140 14 1 0 -1.571758 -0.000707 -1.477269 15 1 0 -1.093973 1.275470 1.250514 16 1 0 -1.274499 2.124013 -0.336377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417174 3.7626657 2.3854318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9437419623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602761531 A.U. after 10 cycles Convg = 0.7218D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324693 -0.000830034 -0.000188008 2 6 0.001244781 0.000771308 0.000376773 3 6 -0.000668022 0.000709242 -0.001098745 4 6 -0.001256494 0.000486410 -0.000583926 5 6 -0.000020423 0.000292278 0.001483387 6 6 0.000172524 -0.000641771 -0.000622878 7 1 -0.000376745 -0.000348827 0.000120075 8 1 0.000680066 0.000277292 -0.000095109 9 1 -0.000119793 -0.000089234 0.000032311 10 1 -0.000036199 -0.000114795 0.000011802 11 1 0.000772101 0.000068647 -0.000183896 12 1 0.000266604 -0.000105306 -0.000442686 13 1 -0.000229848 -0.000067213 0.000700879 14 1 -0.000232739 -0.000311818 0.000695087 15 1 0.000070756 -0.000017078 -0.000134377 16 1 0.000058126 -0.000079099 -0.000070689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483387 RMS 0.000531178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001085068 RMS 0.000313497 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22627 0.00584 0.01020 0.01400 0.01450 Eigenvalues --- 0.01979 0.04095 0.04466 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06764 0.07345 Eigenvalues --- 0.07867 0.08204 0.08277 0.08289 0.08666 Eigenvalues --- 0.09700 0.10056 0.14996 0.15011 0.15912 Eigenvalues --- 0.17285 0.19220 0.28452 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37287 0.38511 0.40688 Eigenvalues --- 0.41806 0.472231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63215 -0.52371 -0.17380 -0.17379 0.17202 R5 D42 D6 A25 A1 1 0.17202 0.14069 -0.14069 -0.11931 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17379 -0.00055 -0.22627 2 R2 -0.58136 0.63215 0.00000 0.00584 3 R3 0.00309 0.00237 -0.00002 0.01020 4 R4 0.00418 0.00371 0.00000 0.01400 5 R5 -0.05298 0.17202 -0.00031 0.01450 6 R6 0.00007 -0.02009 0.00000 0.01979 7 R7 0.58422 -0.52371 0.00000 0.04095 8 R8 -0.00292 0.00254 -0.00041 0.04466 9 R9 -0.00401 0.00645 0.00000 0.05272 10 R10 -0.05298 0.17202 0.00000 0.06256 11 R11 -0.00292 0.00254 0.00009 0.06273 12 R12 -0.00401 0.00645 0.00000 0.06419 13 R13 0.05331 -0.17380 0.00000 0.06597 14 R14 0.00007 -0.02009 0.00024 0.06764 15 R15 0.00309 0.00237 -0.00013 0.07345 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 0.10897 -0.11930 -0.00023 0.08204 18 A2 -0.01473 0.03079 0.00000 0.08277 19 A3 -0.04471 0.04240 0.00011 0.08289 20 A4 0.00147 -0.05221 0.00000 0.08666 21 A5 0.04291 -0.00502 -0.00008 0.09700 22 A6 -0.02106 0.01854 0.00000 0.10056 23 A7 0.00025 0.05472 0.00000 0.14996 24 A8 -0.00689 -0.02393 0.00006 0.15011 25 A9 0.00692 -0.01797 0.00000 0.15912 26 A10 -0.11083 0.07675 -0.00043 0.17285 27 A11 0.01457 -0.00483 0.00000 0.19220 28 A12 0.04346 -0.03838 0.00174 0.28452 29 A13 0.00083 0.01832 -0.00005 0.34424 30 A14 -0.04299 0.00602 0.00000 0.34437 31 A15 0.02073 -0.00795 0.00000 0.34437 32 A16 -0.11083 0.07675 0.00003 0.34440 33 A17 0.00082 0.01833 0.00000 0.34441 34 A18 -0.04299 0.00602 0.00000 0.34441 35 A19 0.01457 -0.00483 -0.00023 0.34461 36 A20 0.04346 -0.03838 0.00006 0.34489 37 A21 0.02073 -0.00795 0.00000 0.34598 38 A22 0.00025 0.05472 -0.00133 0.37287 39 A23 0.00692 -0.01797 0.00000 0.38511 40 A24 -0.00689 -0.02393 0.00000 0.40688 41 A25 0.10898 -0.11931 0.00155 0.41806 42 A26 0.00147 -0.05221 -0.00070 0.47223 43 A27 0.04291 -0.00502 0.000001000.00000 44 A28 -0.01473 0.03079 0.000001000.00000 45 A29 -0.04471 0.04240 0.000001000.00000 46 A30 -0.02106 0.01854 0.000001000.00000 47 D1 0.05766 -0.03564 0.000001000.00000 48 D2 0.05541 -0.07064 0.000001000.00000 49 D3 -0.00403 0.08713 0.000001000.00000 50 D4 -0.00627 0.05213 0.000001000.00000 51 D5 0.16655 -0.10569 0.000001000.00000 52 D6 0.16431 -0.14069 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00331 0.00306 0.000001000.00000 55 D9 0.01276 -0.00336 0.000001000.00000 56 D10 0.00331 -0.00306 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01606 -0.00642 0.000001000.00000 59 D13 -0.01276 0.00336 0.000001000.00000 60 D14 -0.01606 0.00641 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05403 -0.06404 0.000001000.00000 63 D17 -0.00704 0.00253 0.000001000.00000 64 D18 0.16394 -0.10687 0.000001000.00000 65 D19 0.05351 -0.03027 0.000001000.00000 66 D20 -0.00757 0.03631 0.000001000.00000 67 D21 0.16341 -0.07309 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00377 0.01362 0.000001000.00000 70 D24 0.01243 0.01023 0.000001000.00000 71 D25 0.00377 -0.01362 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01620 -0.00339 0.000001000.00000 74 D28 -0.01243 -0.01023 0.000001000.00000 75 D29 -0.01620 0.00339 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05404 0.06405 0.000001000.00000 78 D32 -0.05351 0.03027 0.000001000.00000 79 D33 0.00704 -0.00253 0.000001000.00000 80 D34 0.00756 -0.03631 0.000001000.00000 81 D35 -0.16394 0.10688 0.000001000.00000 82 D36 -0.16342 0.07309 0.000001000.00000 83 D37 -0.05765 0.03564 0.000001000.00000 84 D38 0.00403 -0.08713 0.000001000.00000 85 D39 -0.16655 0.10569 0.000001000.00000 86 D40 -0.05541 0.07064 0.000001000.00000 87 D41 0.00627 -0.05213 0.000001000.00000 88 D42 -0.16430 0.14069 0.000001000.00000 RFO step: Lambda0=1.326586233D-06 Lambda=-3.59031766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260060 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R2 4.03327 -0.00008 0.00000 0.00312 0.00312 4.03640 R3 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R4 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R5 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04530 0.00070 0.00000 0.00344 0.00344 4.04874 R8 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R9 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R10 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R11 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A2 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A3 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A4 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A5 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A6 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 A7 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A8 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A9 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A10 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80124 A11 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A12 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A13 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A14 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A15 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A16 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A17 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A18 1.75389 0.00050 0.00000 0.00191 0.00191 1.75580 A19 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A20 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A21 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A22 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A23 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A24 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A25 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A26 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A27 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A28 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A29 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A30 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 D1 1.13324 -0.00027 0.00000 0.00287 0.00287 1.13611 D2 -1.64278 -0.00002 0.00000 0.00405 0.00405 -1.63873 D3 -0.59880 -0.00023 0.00000 0.00310 0.00310 -0.59570 D4 2.90837 0.00002 0.00000 0.00428 0.00428 2.91264 D5 3.07732 -0.00015 0.00000 -0.00083 -0.00083 3.07649 D6 0.30129 0.00010 0.00000 0.00036 0.00036 0.30165 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.09524 0.00001 0.00000 -0.00041 -0.00041 -2.09565 D9 2.17195 0.00004 0.00000 -0.00079 -0.00079 2.17116 D10 2.09525 -0.00001 0.00000 0.00042 0.00042 2.09566 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -2.01599 0.00003 0.00000 -0.00037 -0.00037 -2.01636 D13 -2.17194 -0.00004 0.00000 0.00079 0.00079 -2.17115 D14 2.01600 -0.00003 0.00000 0.00038 0.00038 2.01637 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -1.13209 0.00030 0.00000 -0.00288 -0.00288 -1.13498 D17 0.60573 -0.00018 0.00000 -0.00716 -0.00716 0.59858 D18 -3.05963 -0.00026 0.00000 -0.00476 -0.00476 -3.06440 D19 1.64412 0.00006 0.00000 -0.00414 -0.00414 1.63999 D20 -2.90124 -0.00042 0.00000 -0.00841 -0.00841 -2.90965 D21 -0.28342 -0.00050 0.00000 -0.00602 -0.00602 -0.28943 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.10205 -0.00025 0.00000 -0.00214 -0.00214 2.09992 D24 -2.16398 -0.00028 0.00000 -0.00231 -0.00230 -2.16629 D25 -2.10204 0.00025 0.00000 0.00214 0.00214 -2.09990 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 2.01715 -0.00003 0.00000 -0.00017 -0.00017 2.01699 D28 2.16400 0.00028 0.00000 0.00231 0.00231 2.16630 D29 -2.01714 0.00003 0.00000 0.00017 0.00017 -2.01697 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 1.13209 -0.00030 0.00000 0.00288 0.00288 1.13497 D32 -1.64413 -0.00006 0.00000 0.00414 0.00414 -1.63999 D33 -0.60574 0.00018 0.00000 0.00716 0.00716 -0.59858 D34 2.90123 0.00042 0.00000 0.00841 0.00841 2.90964 D35 3.05963 0.00026 0.00000 0.00476 0.00476 3.06439 D36 0.28341 0.00050 0.00000 0.00602 0.00602 0.28943 D37 -1.13324 0.00027 0.00000 -0.00287 -0.00287 -1.13611 D38 0.59880 0.00023 0.00000 -0.00310 -0.00310 0.59570 D39 -3.07732 0.00015 0.00000 0.00082 0.00082 -3.07649 D40 1.64278 0.00002 0.00000 -0.00405 -0.00405 1.63873 D41 -2.90837 -0.00002 0.00000 -0.00428 -0.00428 -2.91265 D42 -0.30130 -0.00010 0.00000 -0.00036 -0.00036 -0.30165 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.009892 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-1.729396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967097 -1.959679 -1.867280 2 6 0 1.688949 -0.628149 -2.112292 3 6 0 1.766934 0.322444 -1.113454 4 6 0 0.216050 -0.264745 0.243114 5 6 0 -0.318630 -1.388256 -0.356241 6 6 0 0.420947 -2.545080 -0.514839 7 1 0 2.515149 0.216000 -0.350219 8 1 0 1.475708 1.335307 -1.319973 9 1 0 1.140766 -2.806208 0.238635 10 1 0 -0.004070 -3.380859 -1.038481 11 1 0 -1.174501 -1.252325 -0.994795 12 1 0 0.922023 -0.387174 1.043299 13 1 0 -0.361174 0.639834 0.286750 14 1 0 1.090723 -0.394664 -2.976210 15 1 0 2.726868 -2.205686 -1.148754 16 1 0 1.839090 -2.683000 -2.650726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382161 0.000000 3 C 2.411722 1.381082 0.000000 4 C 3.223776 2.801685 2.142501 0.000000 5 C 2.798984 2.773419 2.801686 1.381082 0.000000 6 C 2.135971 2.798984 3.223773 2.411722 1.382161 7 H 2.708397 2.121343 1.074096 2.422606 3.256375 8 H 3.376083 2.128004 1.073943 2.567128 3.400915 9 H 2.415432 3.251355 3.465356 2.704470 2.119977 10 H 2.567520 3.405407 4.105670 3.376553 2.129523 11 H 3.336348 3.136518 3.338565 2.107455 1.076449 12 H 3.469354 3.256378 2.422604 1.074096 2.121344 13 H 4.100995 3.400911 2.567129 1.073943 2.128003 14 H 2.108798 1.076449 2.107455 3.338559 3.136517 15 H 1.074268 2.119978 2.704470 3.465366 3.251358 16 H 1.073950 2.129523 3.376552 4.105670 3.405404 6 7 8 9 10 6 C 0.000000 7 H 3.469344 0.000000 8 H 4.100995 1.809339 0.000000 9 H 1.074268 3.371857 4.437746 0.000000 10 H 1.073950 4.444949 4.950879 1.808839 0.000000 11 H 2.108797 4.023056 3.718224 3.048994 2.429501 12 H 2.708400 2.200855 2.976333 2.558722 3.762128 13 H 3.376083 2.976340 2.537593 3.759435 4.248498 14 H 3.336350 3.049217 2.425724 4.019114 3.724342 15 H 2.415431 2.558720 3.759435 2.191163 2.975099 16 H 2.567521 3.762126 4.248499 2.975104 2.546287 11 12 13 14 15 11 H 0.000000 12 H 3.049217 0.000000 13 H 2.425722 1.809339 0.000000 14 H 3.129349 4.023054 3.718212 0.000000 15 H 4.019114 3.371876 4.437754 3.048994 0.000000 16 H 3.724334 4.444958 4.950874 2.429500 1.808839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067989 1.206121 0.178915 2 6 0 -1.386709 -0.000105 -0.415900 3 6 0 -1.071247 -1.205599 0.179631 4 6 0 1.071254 -1.205594 0.179625 5 6 0 1.386710 -0.000096 -0.415899 6 6 0 1.067982 1.206126 0.178920 7 1 0 -1.100422 -1.280981 1.250681 8 1 0 -1.268792 -2.123541 -0.341629 9 1 0 1.095575 1.277733 1.250443 10 1 0 1.273139 2.124962 -0.337818 11 1 0 1.564676 -0.000721 -1.477535 12 1 0 1.100433 -1.280985 1.250675 13 1 0 1.268801 -2.123532 -0.341641 14 1 0 -1.564673 -0.000736 -1.477536 15 1 0 -1.095588 1.277734 1.250437 16 1 0 -1.273148 2.124953 -0.337829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348058 3.7649465 2.3843120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9029996555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602784024 A.U. after 10 cycles Convg = 0.5028D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754794 -0.000234820 0.000273203 2 6 0.001486247 0.000684288 0.000221584 3 6 -0.000441101 0.000014043 -0.001139877 4 6 -0.001029278 -0.000208662 -0.000625366 5 6 -0.000139729 0.000068721 0.001643801 6 6 0.000379793 0.000194729 -0.000719176 7 1 -0.000138233 -0.000203279 0.000153728 8 1 0.000470864 0.000064621 -0.000160169 9 1 -0.000146131 -0.000119094 0.000099337 10 1 -0.000128533 0.000020969 0.000129184 11 1 0.000353121 0.000038881 -0.000190634 12 1 0.000228248 -0.000064605 -0.000166857 13 1 -0.000195040 -0.000187495 0.000422402 14 1 -0.000207038 -0.000173212 0.000299365 15 1 0.000145308 -0.000008724 -0.000155586 16 1 0.000116298 0.000113638 -0.000084940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643801 RMS 0.000478585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931373 RMS 0.000222001 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22600 0.00584 0.01404 0.01410 0.01562 Eigenvalues --- 0.01979 0.04081 0.04128 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06767 0.07318 Eigenvalues --- 0.07866 0.08115 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17951 0.19222 0.27510 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37145 0.38503 0.40692 Eigenvalues --- 0.41678 0.469851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.59992 -0.56544 0.17645 0.17645 -0.17413 R13 D42 D6 A25 A1 1 -0.17413 0.13789 -0.13789 -0.10849 -0.10849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 -0.17413 -0.00084 -0.22600 2 R2 -0.58164 0.59992 0.00000 0.00584 3 R3 0.00308 0.00244 0.00000 0.01404 4 R4 0.00416 0.00382 -0.00032 0.01410 5 R5 -0.05302 0.17645 0.00021 0.01562 6 R6 0.00006 -0.01840 0.00000 0.01979 7 R7 0.58399 -0.56544 0.00000 0.04081 8 R8 -0.00294 0.00342 -0.00024 0.04128 9 R9 -0.00402 0.00681 0.00000 0.05267 10 R10 -0.05302 0.17645 0.00000 0.06264 11 R11 -0.00294 0.00342 0.00001 0.06278 12 R12 -0.00402 0.00681 0.00000 0.06413 13 R13 0.05328 -0.17413 0.00000 0.06588 14 R14 0.00006 -0.01841 0.00006 0.06767 15 R15 0.00308 0.00244 -0.00009 0.07318 16 R16 0.00416 0.00382 0.00000 0.07866 17 A1 0.10911 -0.10849 -0.00015 0.08115 18 A2 -0.01458 0.02716 0.00000 0.08271 19 A3 -0.04435 0.03885 0.00002 0.08288 20 A4 0.00120 -0.05355 0.00000 0.08664 21 A5 0.04294 0.00572 -0.00005 0.09687 22 A6 -0.02094 0.01439 0.00001 0.10052 23 A7 0.00018 0.04561 0.00000 0.14997 24 A8 -0.00686 -0.01875 0.00002 0.15011 25 A9 0.00691 -0.01514 0.00000 0.15879 26 A10 -0.11063 0.08914 -0.00056 0.17951 27 A11 0.01427 -0.00287 0.00000 0.19222 28 A12 0.04347 -0.04720 0.00098 0.27510 29 A13 0.00062 0.03140 0.00000 0.34423 30 A14 -0.04289 0.00071 0.00000 0.34437 31 A15 0.02062 -0.01066 0.00000 0.34437 32 A16 -0.11063 0.08914 -0.00001 0.34440 33 A17 0.00062 0.03140 0.00000 0.34441 34 A18 -0.04289 0.00071 0.00000 0.34441 35 A19 0.01427 -0.00288 0.00004 0.34477 36 A20 0.04347 -0.04720 -0.00006 0.34498 37 A21 0.02062 -0.01066 0.00000 0.34598 38 A22 0.00018 0.04561 -0.00044 0.37145 39 A23 0.00691 -0.01514 0.00000 0.38503 40 A24 -0.00686 -0.01875 0.00000 0.40692 41 A25 0.10912 -0.10849 0.00060 0.41678 42 A26 0.00120 -0.05355 -0.00124 0.46985 43 A27 0.04294 0.00573 0.000001000.00000 44 A28 -0.01458 0.02716 0.000001000.00000 45 A29 -0.04435 0.03885 0.000001000.00000 46 A30 -0.02094 0.01439 0.000001000.00000 47 D1 0.05722 -0.05490 0.000001000.00000 48 D2 0.05513 -0.08714 0.000001000.00000 49 D3 -0.00434 0.06431 0.000001000.00000 50 D4 -0.00643 0.03207 0.000001000.00000 51 D5 0.16640 -0.10565 0.000001000.00000 52 D6 0.16431 -0.13789 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00337 0.00528 0.000001000.00000 55 D9 0.01262 0.00203 0.000001000.00000 56 D10 0.00337 -0.00530 0.000001000.00000 57 D11 0.00000 -0.00001 0.000001000.00000 58 D12 0.01599 -0.00326 0.000001000.00000 59 D13 -0.01262 -0.00204 0.000001000.00000 60 D14 -0.01599 0.00325 0.000001000.00000 61 D15 0.00000 -0.00001 0.000001000.00000 62 D16 0.05422 -0.04537 0.000001000.00000 63 D17 -0.00680 0.04458 0.000001000.00000 64 D18 0.16426 -0.08639 0.000001000.00000 65 D19 0.05355 -0.01387 0.000001000.00000 66 D20 -0.00747 0.07608 0.000001000.00000 67 D21 0.16358 -0.05489 0.000001000.00000 68 D22 0.00000 -0.00001 0.000001000.00000 69 D23 -0.00362 0.02107 0.000001000.00000 70 D24 0.01250 0.01716 0.000001000.00000 71 D25 0.00362 -0.02108 0.000001000.00000 72 D26 0.00000 -0.00001 0.000001000.00000 73 D27 0.01613 -0.00392 0.000001000.00000 74 D28 -0.01250 -0.01717 0.000001000.00000 75 D29 -0.01613 0.00390 0.000001000.00000 76 D30 0.00000 -0.00001 0.000001000.00000 77 D31 -0.05422 0.04538 0.000001000.00000 78 D32 -0.05355 0.01388 0.000001000.00000 79 D33 0.00679 -0.04458 0.000001000.00000 80 D34 0.00746 -0.07607 0.000001000.00000 81 D35 -0.16426 0.08639 0.000001000.00000 82 D36 -0.16359 0.05489 0.000001000.00000 83 D37 -0.05721 0.05491 0.000001000.00000 84 D38 0.00434 -0.06430 0.000001000.00000 85 D39 -0.16640 0.10565 0.000001000.00000 86 D40 -0.05512 0.08715 0.000001000.00000 87 D41 0.00643 -0.03206 0.000001000.00000 88 D42 -0.16431 0.13789 0.000001000.00000 RFO step: Lambda0=3.158926686D-06 Lambda=-2.16747204D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219057 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R2 4.03640 0.00000 0.00000 0.00993 0.00993 4.04633 R3 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R4 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R6 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R7 4.04874 0.00093 0.00000 0.00487 0.00487 4.05361 R8 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R9 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R11 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R14 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A2 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A3 2.08925 -0.00013 0.00000 -0.00028 -0.00028 2.08897 A4 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A5 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A6 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A7 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A8 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A9 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A10 1.80124 0.00003 0.00000 -0.00025 -0.00025 1.80099 A11 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A12 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A13 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A14 1.75579 0.00040 0.00000 0.00307 0.00307 1.75886 A15 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A16 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A17 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A18 1.75580 0.00040 0.00000 0.00307 0.00307 1.75887 A19 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A20 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A21 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A22 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A23 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A24 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A25 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A26 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A27 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A28 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A29 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 1.13611 -0.00032 0.00000 0.00100 0.00100 1.13711 D2 -1.63873 -0.00005 0.00000 0.00333 0.00333 -1.63541 D3 -0.59570 -0.00035 0.00000 0.00201 0.00201 -0.59369 D4 2.91264 -0.00007 0.00000 0.00434 0.00434 2.91698 D5 3.07649 -0.00007 0.00000 -0.00220 -0.00220 3.07429 D6 0.30165 0.00020 0.00000 0.00013 0.00013 0.30178 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.09565 -0.00001 0.00000 -0.00087 -0.00087 -2.09653 D9 2.17116 -0.00001 0.00000 -0.00153 -0.00153 2.16964 D10 2.09566 0.00001 0.00000 0.00088 0.00088 2.09654 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -2.01636 0.00000 0.00000 -0.00065 -0.00065 -2.01701 D13 -2.17115 0.00001 0.00000 0.00154 0.00153 -2.16962 D14 2.01637 0.00000 0.00000 0.00066 0.00066 2.01703 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -1.13498 0.00038 0.00000 -0.00148 -0.00148 -1.13646 D17 0.59858 0.00003 0.00000 -0.00647 -0.00647 0.59211 D18 -3.06440 -0.00012 0.00000 -0.00549 -0.00549 -3.06989 D19 1.63999 0.00011 0.00000 -0.00397 -0.00397 1.63601 D20 -2.90965 -0.00024 0.00000 -0.00896 -0.00896 -2.91861 D21 -0.28943 -0.00040 0.00000 -0.00799 -0.00799 -0.29742 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.09992 -0.00014 0.00000 -0.00194 -0.00194 2.09798 D24 -2.16629 -0.00014 0.00000 -0.00205 -0.00205 -2.16834 D25 -2.09990 0.00014 0.00000 0.00195 0.00195 -2.09796 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 2.01699 0.00000 0.00000 -0.00010 -0.00011 2.01688 D28 2.16630 0.00014 0.00000 0.00206 0.00206 2.16836 D29 -2.01697 0.00000 0.00000 0.00011 0.00011 -2.01686 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 1.13497 -0.00038 0.00000 0.00148 0.00148 1.13645 D32 -1.63999 -0.00011 0.00000 0.00397 0.00397 -1.63602 D33 -0.59858 -0.00003 0.00000 0.00646 0.00646 -0.59212 D34 2.90964 0.00024 0.00000 0.00896 0.00896 2.91860 D35 3.06439 0.00012 0.00000 0.00549 0.00549 3.06988 D36 0.28943 0.00040 0.00000 0.00798 0.00799 0.29741 D37 -1.13611 0.00032 0.00000 -0.00100 -0.00100 -1.13712 D38 0.59570 0.00035 0.00000 -0.00201 -0.00201 0.59368 D39 -3.07649 0.00007 0.00000 0.00220 0.00220 -3.07430 D40 1.63873 0.00005 0.00000 -0.00333 -0.00333 1.63540 D41 -2.91265 0.00007 0.00000 -0.00434 -0.00434 -2.91699 D42 -0.30165 -0.00020 0.00000 -0.00013 -0.00013 -0.30178 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.007452 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-9.265270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969354 -1.958385 -1.868291 2 6 0 1.689552 -0.627867 -2.112824 3 6 0 1.767337 0.322976 -1.114796 4 6 0 0.214586 -0.264917 0.243401 5 6 0 -0.319259 -1.388441 -0.355697 6 6 0 0.419401 -2.545227 -0.512519 7 1 0 2.512921 0.213895 -0.349182 8 1 0 1.479651 1.336565 -1.322034 9 1 0 1.139711 -2.806435 0.240497 10 1 0 -0.004903 -3.380090 -1.037962 11 1 0 -1.172746 -1.252302 -0.997489 12 1 0 0.923912 -0.387715 1.040732 13 1 0 -0.363756 0.638624 0.290387 14 1 0 1.088161 -0.396272 -2.975127 15 1 0 2.728715 -2.204818 -1.149437 16 1 0 1.839294 -2.681834 -2.651124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.411052 1.380657 0.000000 4 C 3.225877 2.803400 2.145076 0.000000 5 C 2.801879 2.775119 2.803401 1.380657 0.000000 6 C 2.141227 2.801880 3.225873 2.411053 1.381436 7 H 2.705911 2.120598 1.074225 2.421313 3.254038 8 H 3.375634 2.128004 1.073813 2.572105 3.405223 9 H 2.419603 3.253706 3.467556 2.704658 2.120082 10 H 2.570677 3.406059 4.106024 3.375554 2.128608 11 H 3.336112 3.134748 3.337567 2.106995 1.076509 12 H 3.467328 3.254042 2.421311 1.074225 2.120599 13 H 4.104601 3.405217 2.572107 1.073813 2.128003 14 H 2.107555 1.076509 2.106995 3.337560 3.134747 15 H 1.074294 2.120083 2.704661 3.467572 3.253711 16 H 1.073835 2.128607 3.375554 4.106024 3.406053 6 7 8 9 10 6 C 0.000000 7 H 3.467312 0.000000 8 H 4.104602 1.809552 0.000000 9 H 1.074294 3.369839 4.440891 0.000000 10 H 1.073835 4.441912 4.952922 1.809331 0.000000 11 H 2.107554 4.019226 3.720589 3.048836 2.427546 12 H 2.705915 2.195163 2.977356 2.556786 3.760050 13 H 3.375633 2.977367 2.546601 3.759167 4.247747 14 H 3.336118 3.049235 2.426665 4.018927 3.721635 15 H 2.419602 2.556784 3.759168 2.195175 2.977643 16 H 2.570679 3.760047 4.247747 2.977652 2.547727 11 12 13 14 15 11 H 0.000000 12 H 3.049235 0.000000 13 H 2.426663 1.809552 0.000000 14 H 3.123386 4.019225 3.720572 0.000000 15 H 4.018927 3.369869 4.440905 3.048836 0.000000 16 H 3.721620 4.441926 4.952914 2.427544 1.809331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070620 1.205642 0.179137 2 6 0 -1.387560 -0.000125 -0.415875 3 6 0 -1.072533 -1.205409 0.179324 4 6 0 1.072544 -1.205402 0.179315 5 6 0 1.387560 -0.000111 -0.415875 6 6 0 1.070608 1.205650 0.179145 7 1 0 -1.097573 -1.278889 1.250740 8 1 0 -1.273293 -2.123698 -0.339825 9 1 0 1.097578 1.277892 1.250669 10 1 0 1.273856 2.124063 -0.338860 11 1 0 1.561694 -0.000088 -1.478207 12 1 0 1.097591 -1.278893 1.250730 13 1 0 1.273308 -2.123684 -0.339845 14 1 0 -1.561692 -0.000112 -1.478208 15 1 0 -1.097597 1.277895 1.250659 16 1 0 -1.273871 2.124049 -0.338879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369188 3.7575243 2.3819859 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8577381480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602792452 A.U. after 10 cycles Convg = 0.3538D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784224 -0.000567325 0.000370358 2 6 0.000856468 0.000453171 0.000025521 3 6 -0.000400721 0.000148637 -0.000339654 4 6 -0.000351069 0.000167438 -0.000383063 5 6 -0.000197519 0.000054152 0.000947436 6 6 0.000602177 -0.000042406 -0.000842312 7 1 0.000003459 -0.000002814 -0.000106802 8 1 0.000232124 0.000092045 -0.000060841 9 1 -0.000157207 -0.000100036 0.000034313 10 1 -0.000084701 -0.000091931 0.000145077 11 1 0.000163180 0.000003300 0.000082024 12 1 -0.000096908 -0.000040921 -0.000019032 13 1 -0.000103395 -0.000034984 0.000232774 14 1 0.000066084 -0.000033461 0.000166969 15 1 0.000078644 -0.000010666 -0.000171980 16 1 0.000173610 0.000005801 -0.000080789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947436 RMS 0.000322426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515262 RMS 0.000153942 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22027 0.00584 0.01406 0.01543 0.01981 Eigenvalues --- 0.02663 0.03799 0.04073 0.05261 0.06240 Eigenvalues --- 0.06274 0.06410 0.06580 0.06689 0.07283 Eigenvalues --- 0.07862 0.07894 0.08273 0.08274 0.08670 Eigenvalues --- 0.09697 0.10037 0.14986 0.14992 0.15533 Eigenvalues --- 0.15865 0.19219 0.24376 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36480 0.38511 0.40696 Eigenvalues --- 0.40893 0.451441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62454 -0.54746 -0.18088 -0.18088 0.17250 R13 D42 D6 A1 A25 1 0.17250 -0.11609 0.11606 0.10545 0.10545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.17250 0.00063 -0.22027 2 R2 -0.58222 -0.54746 0.00000 0.00584 3 R3 0.00304 -0.00250 0.00000 0.01406 4 R4 0.00413 -0.00423 -0.00010 0.01543 5 R5 -0.05310 -0.18088 0.00000 0.01981 6 R6 0.00003 0.01827 -0.00001 0.02663 7 R7 0.58334 0.62454 -0.00015 0.03799 8 R8 -0.00298 -0.00350 0.00000 0.04073 9 R9 -0.00406 -0.00744 0.00000 0.05261 10 R10 -0.05310 -0.18088 0.00000 0.06240 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00744 0.00000 0.06410 13 R13 0.05323 0.17250 0.00000 0.06580 14 R14 0.00003 0.01827 -0.00019 0.06689 15 R15 0.00304 -0.00250 -0.00003 0.07283 16 R16 0.00413 -0.00423 0.00000 0.07862 17 A1 0.10955 0.10545 -0.00016 0.07894 18 A2 -0.01438 -0.01991 0.00000 0.08273 19 A3 -0.04405 -0.04016 -0.00008 0.08274 20 A4 0.00072 0.04449 0.00000 0.08670 21 A5 0.04292 -0.01149 0.00003 0.09697 22 A6 -0.02079 -0.01051 0.00002 0.10037 23 A7 0.00007 -0.03286 0.00000 0.14986 24 A8 -0.00686 0.01325 0.00009 0.14992 25 A9 0.00689 0.01220 0.00049 0.15533 26 A10 -0.11027 -0.09339 0.00000 0.15865 27 A11 0.01401 -0.00013 0.00000 0.19219 28 A12 0.04368 0.05261 0.00088 0.24376 29 A13 0.00014 -0.05314 -0.00002 0.34421 30 A14 -0.04281 0.01631 0.00000 0.34437 31 A15 0.02053 0.01199 0.00000 0.34437 32 A16 -0.11026 -0.09338 -0.00001 0.34440 33 A17 0.00014 -0.05316 0.00000 0.34441 34 A18 -0.04281 0.01632 0.00000 0.34441 35 A19 0.01401 -0.00012 -0.00012 0.34485 36 A20 0.04368 0.05260 0.00004 0.34495 37 A21 0.02053 0.01199 0.00000 0.34598 38 A22 0.00007 -0.03287 -0.00053 0.36480 39 A23 0.00689 0.01220 0.00000 0.38511 40 A24 -0.00686 0.01325 0.00000 0.40696 41 A25 0.10955 0.10545 -0.00044 0.40893 42 A26 0.00072 0.04449 0.00025 0.45144 43 A27 0.04292 -0.01150 0.000001000.00000 44 A28 -0.01438 -0.01991 0.000001000.00000 45 A29 -0.04405 -0.04016 0.000001000.00000 46 A30 -0.02079 -0.01051 0.000001000.00000 47 D1 0.05645 0.05575 0.000001000.00000 48 D2 0.05472 0.07535 0.000001000.00000 49 D3 -0.00499 -0.05343 0.000001000.00000 50 D4 -0.00672 -0.03383 0.000001000.00000 51 D5 0.16588 0.09646 0.000001000.00000 52 D6 0.16416 0.11606 0.000001000.00000 53 D7 0.00000 0.00004 0.000001000.00000 54 D8 -0.00340 -0.00949 0.000001000.00000 55 D9 0.01260 -0.00738 0.000001000.00000 56 D10 0.00340 0.00958 0.000001000.00000 57 D11 0.00000 0.00005 0.000001000.00000 58 D12 0.01600 0.00216 0.000001000.00000 59 D13 -0.01260 0.00746 0.000001000.00000 60 D14 -0.01600 -0.00207 0.000001000.00000 61 D15 0.00000 0.00004 0.000001000.00000 62 D16 0.05502 0.04507 0.000001000.00000 63 D17 -0.00618 -0.07397 0.000001000.00000 64 D18 0.16488 0.06551 0.000001000.00000 65 D19 0.05397 0.02568 0.000001000.00000 66 D20 -0.00723 -0.09336 0.000001000.00000 67 D21 0.16383 0.04612 0.000001000.00000 68 D22 0.00000 0.00004 0.000001000.00000 69 D23 -0.00340 -0.03048 0.000001000.00000 70 D24 0.01267 -0.02810 0.000001000.00000 71 D25 0.00340 0.03056 0.000001000.00000 72 D26 0.00000 0.00004 0.000001000.00000 73 D27 0.01607 0.00243 0.000001000.00000 74 D28 -0.01267 0.02818 0.000001000.00000 75 D29 -0.01607 -0.00234 0.000001000.00000 76 D30 0.00000 0.00004 0.000001000.00000 77 D31 -0.05502 -0.04510 0.000001000.00000 78 D32 -0.05398 -0.02571 0.000001000.00000 79 D33 0.00618 0.07394 0.000001000.00000 80 D34 0.00722 0.09334 0.000001000.00000 81 D35 -0.16488 -0.06553 0.000001000.00000 82 D36 -0.16383 -0.04614 0.000001000.00000 83 D37 -0.05644 -0.05579 0.000001000.00000 84 D38 0.00500 0.05339 0.000001000.00000 85 D39 -0.16588 -0.09649 0.000001000.00000 86 D40 -0.05472 -0.07539 0.000001000.00000 87 D41 0.00672 0.03379 0.000001000.00000 88 D42 -0.16415 -0.11609 0.000001000.00000 RFO step: Lambda0=1.798374322D-06 Lambda=-8.49561928D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138972 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R2 4.04633 -0.00020 0.00000 0.00045 0.00045 4.04678 R3 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R4 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R5 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R6 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R7 4.05361 0.00052 0.00000 -0.00160 -0.00160 4.05201 R8 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R9 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R10 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R11 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R12 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R13 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R14 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 A1 1.80229 0.00007 0.00000 0.00039 0.00038 1.80268 A2 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A3 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A4 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59526 A5 1.76122 0.00017 0.00000 0.00072 0.00072 1.76194 A6 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 A7 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A8 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A9 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A10 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A11 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07571 A12 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A13 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A14 1.75886 0.00026 0.00000 0.00183 0.00183 1.76070 A15 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A16 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A17 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A18 1.75887 0.00026 0.00000 0.00184 0.00184 1.76070 A19 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A20 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A21 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A22 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A23 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A24 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A25 1.80229 0.00007 0.00000 0.00038 0.00038 1.80267 A26 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A27 1.76122 0.00017 0.00000 0.00071 0.00071 1.76193 A28 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A29 2.08897 -0.00005 0.00000 -0.00009 -0.00009 2.08888 A30 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 D1 1.13711 -0.00023 0.00000 -0.00194 -0.00194 1.13517 D2 -1.63541 -0.00008 0.00000 -0.00277 -0.00277 -1.63818 D3 -0.59369 -0.00023 0.00000 -0.00148 -0.00148 -0.59517 D4 2.91698 -0.00008 0.00000 -0.00231 -0.00231 2.91467 D5 3.07429 0.00000 0.00000 -0.00082 -0.00082 3.07347 D6 0.30178 0.00015 0.00000 -0.00166 -0.00166 0.30012 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.09653 0.00001 0.00000 -0.00010 -0.00010 -2.09663 D9 2.16964 0.00004 0.00000 0.00035 0.00035 2.16999 D10 2.09654 -0.00001 0.00000 0.00012 0.00012 2.09666 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D12 -2.01701 0.00003 0.00000 0.00046 0.00046 -2.01655 D13 -2.16962 -0.00004 0.00000 -0.00034 -0.00034 -2.16996 D14 2.01703 -0.00003 0.00000 -0.00045 -0.00045 2.01658 D15 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D16 -1.13646 0.00028 0.00000 0.00174 0.00174 -1.13471 D17 0.59211 0.00016 0.00000 0.00155 0.00155 0.59366 D18 -3.06989 -0.00003 0.00000 -0.00110 -0.00110 -3.07099 D19 1.63601 0.00013 0.00000 0.00260 0.00260 1.63861 D20 -2.91861 0.00002 0.00000 0.00241 0.00241 -2.91620 D21 -0.29742 -0.00017 0.00000 -0.00024 -0.00024 -0.29766 D22 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D23 2.09798 -0.00009 0.00000 -0.00072 -0.00072 2.09726 D24 -2.16834 -0.00010 0.00000 -0.00114 -0.00114 -2.16948 D25 -2.09796 0.00009 0.00000 0.00073 0.00073 -2.09723 D26 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D27 2.01688 -0.00001 0.00000 -0.00042 -0.00042 2.01646 D28 2.16836 0.00010 0.00000 0.00116 0.00116 2.16951 D29 -2.01686 0.00001 0.00000 0.00043 0.00043 -2.01643 D30 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D31 1.13645 -0.00028 0.00000 -0.00175 -0.00175 1.13470 D32 -1.63602 -0.00013 0.00000 -0.00261 -0.00261 -1.63863 D33 -0.59212 -0.00016 0.00000 -0.00156 -0.00156 -0.59368 D34 2.91860 -0.00002 0.00000 -0.00242 -0.00242 2.91618 D35 3.06988 0.00003 0.00000 0.00110 0.00110 3.07098 D36 0.29741 0.00017 0.00000 0.00024 0.00024 0.29765 D37 -1.13712 0.00023 0.00000 0.00193 0.00193 -1.13519 D38 0.59368 0.00023 0.00000 0.00147 0.00147 0.59515 D39 -3.07430 0.00000 0.00000 0.00082 0.00082 -3.07348 D40 1.63540 0.00008 0.00000 0.00276 0.00276 1.63816 D41 -2.91699 0.00008 0.00000 0.00231 0.00230 -2.91468 D42 -0.30178 -0.00015 0.00000 0.00165 0.00165 -0.30013 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006308 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-3.349648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969391 -1.958818 -1.868625 2 6 0 1.690603 -0.627859 -2.112671 3 6 0 1.766656 0.323632 -1.114623 4 6 0 0.214512 -0.264027 0.243035 5 6 0 -0.319171 -1.388799 -0.354700 6 6 0 0.419269 -2.545725 -0.512697 7 1 0 2.511878 0.214851 -0.348709 8 1 0 1.480532 1.337486 -1.323038 9 1 0 1.140082 -2.807640 0.239493 10 1 0 -0.005864 -3.380429 -1.037813 11 1 0 -1.174224 -1.253570 -0.994474 12 1 0 0.924006 -0.386316 1.040203 13 1 0 -0.365092 0.638710 0.291304 14 1 0 1.091498 -0.395709 -2.976321 15 1 0 2.728255 -2.206344 -1.149726 16 1 0 1.839599 -2.681685 -2.652101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412302 1.381020 0.000000 4 C 3.226612 2.803670 2.144232 0.000000 5 C 2.802571 2.776452 2.803672 1.381021 0.000000 6 C 2.141466 2.802573 3.226604 2.412302 1.381569 7 H 2.707263 2.120427 1.074157 2.420202 3.253701 8 H 3.376725 2.128434 1.073873 2.572982 3.407234 9 H 2.419176 3.253797 3.468587 2.706781 2.120282 10 H 2.571548 3.407340 4.107043 3.376552 2.128707 11 H 3.338237 3.138330 3.339278 2.106943 1.076435 12 H 3.467979 3.253710 2.420199 1.074157 2.120429 13 H 4.106368 3.407223 2.572985 1.073873 2.128432 14 H 2.107367 1.076435 2.106942 3.339266 3.138329 15 H 1.074225 2.120283 2.706786 3.468615 3.253806 16 H 1.073879 2.128706 3.376550 4.107042 3.407329 6 7 8 9 10 6 C 0.000000 7 H 3.467951 0.000000 8 H 4.106368 1.809226 0.000000 9 H 1.074225 3.370944 4.442914 0.000000 10 H 1.073879 4.442964 4.954741 1.809086 0.000000 11 H 2.107366 4.020027 3.724145 3.048576 2.427029 12 H 2.707269 2.193585 2.977604 2.559422 3.761320 13 H 3.376724 2.977621 2.549650 3.761059 4.248420 14 H 3.338248 3.048705 2.426656 4.020103 3.724321 15 H 2.419174 2.559421 3.761062 2.194033 2.977652 16 H 2.571550 3.761316 4.248421 2.977668 2.549491 11 12 13 14 15 11 H 0.000000 12 H 3.048706 0.000000 13 H 2.426653 1.809226 0.000000 14 H 3.130038 4.020025 3.724117 0.000000 15 H 4.020102 3.370995 4.442938 3.048577 0.000000 16 H 3.724294 4.442988 4.954727 2.427027 1.809085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070743 1.206214 0.178828 2 6 0 -1.388226 -0.000099 -0.415098 3 6 0 -1.072106 -1.206088 0.178936 4 6 0 1.072126 -1.206075 0.178921 5 6 0 1.388226 -0.000074 -0.415098 6 6 0 1.070723 1.206227 0.178843 7 1 0 -1.096777 -1.279868 1.250273 8 1 0 -1.274812 -2.124179 -0.339929 9 1 0 1.097000 1.279547 1.250241 10 1 0 1.274732 2.124265 -0.339618 11 1 0 1.565020 -0.000061 -1.476915 12 1 0 1.096809 -1.279875 1.250256 13 1 0 1.274838 -2.124155 -0.339963 14 1 0 -1.565019 -0.000102 -1.476915 15 1 0 -1.097033 1.279553 1.250225 16 1 0 -1.274758 2.124241 -0.339651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345083 3.7568659 2.3803277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8175717626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797277 A.U. after 10 cycles Convg = 0.2385D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669220 -0.000215460 0.000331705 2 6 0.000783506 0.000380671 -0.000040912 3 6 -0.000316473 -0.000126465 -0.000299098 4 6 -0.000208734 -0.000085672 -0.000393316 5 6 -0.000226146 -0.000001533 0.000842233 6 6 0.000421575 0.000197538 -0.000622396 7 1 0.000043247 0.000004166 -0.000039782 8 1 0.000154569 0.000020696 -0.000076176 9 1 -0.000091233 -0.000065000 0.000053819 10 1 -0.000086856 -0.000038195 0.000126671 11 1 0.000153282 0.000028569 -0.000030884 12 1 -0.000040122 -0.000027545 0.000033091 13 1 -0.000085441 -0.000070167 0.000133964 14 1 -0.000046975 -0.000047263 0.000144287 15 1 0.000079411 -0.000000256 -0.000095434 16 1 0.000135611 0.000045916 -0.000067774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842233 RMS 0.000263761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364215 RMS 0.000099394 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20647 0.00584 0.01405 0.01473 0.01980 Eigenvalues --- 0.02054 0.03562 0.04069 0.05259 0.06127 Eigenvalues --- 0.06256 0.06276 0.06412 0.06584 0.07242 Eigenvalues --- 0.07604 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12359 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22465 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35805 0.38512 0.40357 Eigenvalues --- 0.40702 0.454611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61418 -0.55366 -0.17784 -0.17783 0.17530 R13 A1 A25 D3 D38 1 0.17529 0.11855 0.11853 -0.09316 0.09301 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17530 0.00055 -0.20647 2 R2 -0.58249 -0.55366 0.00000 0.00584 3 R3 0.00303 -0.00287 0.00000 0.01405 4 R4 0.00412 -0.00391 0.00024 0.01473 5 R5 -0.05311 -0.17784 0.00000 0.01980 6 R6 0.00002 0.02015 -0.00023 0.02054 7 R7 0.58323 0.61418 0.00011 0.03562 8 R8 -0.00299 -0.00353 0.00000 0.04069 9 R9 -0.00407 -0.00712 0.00000 0.05259 10 R10 -0.05311 -0.17783 0.00015 0.06127 11 R11 -0.00299 -0.00353 -0.00007 0.06256 12 R12 -0.00407 -0.00712 0.00000 0.06276 13 R13 0.05319 0.17529 0.00000 0.06412 14 R14 0.00002 0.02015 0.00000 0.06584 15 R15 0.00303 -0.00287 -0.00006 0.07242 16 R16 0.00412 -0.00391 -0.00010 0.07604 17 A1 0.10967 0.11855 0.00000 0.07857 18 A2 -0.01436 -0.01412 -0.00003 0.08243 19 A3 -0.04415 -0.04674 0.00000 0.08275 20 A4 0.00052 0.04052 0.00000 0.08675 21 A5 0.04296 -0.00836 0.00000 0.09712 22 A6 -0.02079 -0.01623 0.00003 0.10035 23 A7 0.00005 -0.02167 0.00044 0.12359 24 A8 -0.00683 0.00724 0.00000 0.14993 25 A9 0.00686 0.00908 -0.00002 0.15015 26 A10 -0.11015 -0.07942 0.00000 0.15873 27 A11 0.01409 -0.01831 0.00000 0.19231 28 A12 0.04394 0.05943 0.00024 0.22465 29 A13 0.00003 -0.07300 -0.00001 0.34418 30 A14 -0.04287 0.06149 0.00000 0.34437 31 A15 0.02062 0.00220 0.00000 0.34437 32 A16 -0.11014 -0.07940 -0.00001 0.34439 33 A17 0.00002 -0.07303 0.00000 0.34441 34 A18 -0.04287 0.06152 0.00000 0.34441 35 A19 0.01409 -0.01829 -0.00002 0.34487 36 A20 0.04394 0.05941 0.00001 0.34507 37 A21 0.02062 0.00220 0.00000 0.34598 38 A22 0.00005 -0.02167 -0.00022 0.35805 39 A23 0.00686 0.00909 0.00000 0.38512 40 A24 -0.00683 0.00724 -0.00022 0.40357 41 A25 0.10967 0.11853 0.00000 0.40702 42 A26 0.00052 0.04055 -0.00023 0.45461 43 A27 0.04296 -0.00839 0.000001000.00000 44 A28 -0.01436 -0.01414 0.000001000.00000 45 A29 -0.04415 -0.04671 0.000001000.00000 46 A30 -0.02079 -0.01623 0.000001000.00000 47 D1 0.05609 0.02104 0.000001000.00000 48 D2 0.05449 0.03521 0.000001000.00000 49 D3 -0.00522 -0.09316 0.000001000.00000 50 D4 -0.00682 -0.07899 0.000001000.00000 51 D5 0.16564 0.07174 0.000001000.00000 52 D6 0.16404 0.08591 0.000001000.00000 53 D7 0.00000 0.00018 0.000001000.00000 54 D8 -0.00333 -0.01635 0.000001000.00000 55 D9 0.01273 -0.00787 0.000001000.00000 56 D10 0.00333 0.01671 0.000001000.00000 57 D11 0.00000 0.00019 0.000001000.00000 58 D12 0.01606 0.00867 0.000001000.00000 59 D13 -0.01273 0.00823 0.000001000.00000 60 D14 -0.01606 -0.00829 0.000001000.00000 61 D15 0.00000 0.00018 0.000001000.00000 62 D16 0.05513 0.07896 0.000001000.00000 63 D17 -0.00600 -0.06116 0.000001000.00000 64 D18 0.16498 0.03021 0.000001000.00000 65 D19 0.05398 0.06442 0.000001000.00000 66 D20 -0.00716 -0.07569 0.000001000.00000 67 D21 0.16383 0.01567 0.000001000.00000 68 D22 0.00000 0.00017 0.000001000.00000 69 D23 -0.00331 -0.05265 0.000001000.00000 70 D24 0.01280 -0.05954 0.000001000.00000 71 D25 0.00331 0.05300 0.000001000.00000 72 D26 0.00000 0.00018 0.000001000.00000 73 D27 0.01611 -0.00671 0.000001000.00000 74 D28 -0.01280 0.05988 0.000001000.00000 75 D29 -0.01611 0.00707 0.000001000.00000 76 D30 0.00000 0.00017 0.000001000.00000 77 D31 -0.05514 -0.07911 0.000001000.00000 78 D32 -0.05398 -0.06457 0.000001000.00000 79 D33 0.00600 0.06102 0.000001000.00000 80 D34 0.00715 0.07557 0.000001000.00000 81 D35 -0.16498 -0.03033 0.000001000.00000 82 D36 -0.16383 -0.01578 0.000001000.00000 83 D37 -0.05608 -0.02121 0.000001000.00000 84 D38 0.00523 0.09301 0.000001000.00000 85 D39 -0.16563 -0.07188 0.000001000.00000 86 D40 -0.05448 -0.03538 0.000001000.00000 87 D41 0.00682 0.07883 0.000001000.00000 88 D42 -0.16404 -0.08605 0.000001000.00000 RFO step: Lambda0=1.454143480D-06 Lambda=-9.61019253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172630 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R2 4.04678 -0.00014 0.00000 -0.00215 -0.00215 4.04464 R3 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R4 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R5 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03416 R7 4.05201 0.00036 0.00000 -0.00703 -0.00703 4.04498 R8 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R9 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R10 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R11 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80268 0.00009 0.00000 0.00165 0.00165 1.80433 A2 2.07458 -0.00001 0.00000 0.00019 0.00019 2.07477 A3 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A4 1.59526 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A5 1.76194 0.00011 0.00000 0.00115 0.00116 1.76309 A6 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 A7 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A8 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05054 A9 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 1.80174 0.00002 0.00000 0.00252 0.00252 1.80425 A11 2.07571 -0.00003 0.00000 -0.00168 -0.00168 2.07403 A12 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08864 A13 1.59377 -0.00005 0.00000 0.00063 0.00063 1.59440 A14 1.76070 0.00016 0.00000 0.00373 0.00373 1.76443 A15 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A16 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A17 1.59377 -0.00005 0.00000 0.00062 0.00063 1.59440 A18 1.76070 0.00016 0.00000 0.00374 0.00374 1.76444 A19 2.07572 -0.00003 0.00000 -0.00168 -0.00168 2.07404 A20 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A21 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A22 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A23 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A24 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05053 A25 1.80267 0.00009 0.00000 0.00165 0.00165 1.80432 A26 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59486 A27 1.76193 0.00011 0.00000 0.00115 0.00115 1.76308 A28 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07476 A29 2.08888 -0.00006 0.00000 -0.00074 -0.00075 2.08813 A30 2.00262 -0.00002 0.00000 -0.00068 -0.00069 2.00193 D1 1.13517 -0.00016 0.00000 -0.00448 -0.00448 1.13069 D2 -1.63818 -0.00002 0.00000 -0.00211 -0.00211 -1.64029 D3 -0.59517 -0.00019 0.00000 -0.00503 -0.00503 -0.60020 D4 2.91467 -0.00004 0.00000 -0.00266 -0.00266 2.91201 D5 3.07347 0.00001 0.00000 -0.00224 -0.00224 3.07123 D6 0.30012 0.00016 0.00000 0.00013 0.00013 0.30025 D7 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D8 -2.09663 0.00001 0.00000 -0.00031 -0.00031 -2.09694 D9 2.16999 0.00001 0.00000 0.00034 0.00034 2.17033 D10 2.09666 -0.00001 0.00000 0.00038 0.00038 2.09704 D11 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D12 -2.01655 0.00001 0.00000 0.00069 0.00069 -2.01586 D13 -2.16996 -0.00001 0.00000 -0.00028 -0.00028 -2.17024 D14 2.01658 -0.00001 0.00000 -0.00063 -0.00063 2.01596 D15 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D16 -1.13471 0.00020 0.00000 0.00401 0.00402 -1.13070 D17 0.59366 0.00014 0.00000 0.00572 0.00571 0.59938 D18 -3.07099 -0.00001 0.00000 -0.00211 -0.00211 -3.07310 D19 1.63861 0.00005 0.00000 0.00164 0.00165 1.64026 D20 -2.91620 0.00000 0.00000 0.00335 0.00334 -2.91285 D21 -0.29766 -0.00015 0.00000 -0.00448 -0.00448 -0.30214 D22 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D23 2.09726 -0.00004 0.00000 -0.00113 -0.00113 2.09613 D24 -2.16948 -0.00004 0.00000 -0.00185 -0.00185 -2.17134 D25 -2.09723 0.00004 0.00000 0.00119 0.00119 -2.09604 D26 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D27 2.01646 0.00000 0.00000 -0.00069 -0.00070 2.01577 D28 2.16951 0.00004 0.00000 0.00191 0.00191 2.17143 D29 -2.01643 0.00000 0.00000 0.00076 0.00076 -2.01567 D30 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D31 1.13470 -0.00020 0.00000 -0.00404 -0.00404 1.13066 D32 -1.63863 -0.00005 0.00000 -0.00167 -0.00167 -1.64030 D33 -0.59368 -0.00014 0.00000 -0.00574 -0.00574 -0.59941 D34 2.91618 0.00000 0.00000 -0.00337 -0.00337 2.91282 D35 3.07098 0.00001 0.00000 0.00209 0.00209 3.07306 D36 0.29765 0.00015 0.00000 0.00446 0.00446 0.30211 D37 -1.13519 0.00016 0.00000 0.00445 0.00445 -1.13073 D38 0.59515 0.00019 0.00000 0.00501 0.00501 0.60016 D39 -3.07348 -0.00001 0.00000 0.00221 0.00222 -3.07126 D40 1.63816 0.00002 0.00000 0.00208 0.00208 1.64025 D41 -2.91468 0.00004 0.00000 0.00264 0.00264 -2.91205 D42 -0.30013 -0.00016 0.00000 -0.00015 -0.00015 -0.30028 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007569 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-4.077597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968806 -1.958672 -1.868336 2 6 0 1.692347 -0.627635 -2.113092 3 6 0 1.764748 0.323418 -1.113958 4 6 0 0.215276 -0.263211 0.241329 5 6 0 -0.319729 -1.389455 -0.353111 6 6 0 0.419525 -2.545265 -0.513105 7 1 0 2.510514 0.214829 -0.348392 8 1 0 1.482202 1.337918 -1.324243 9 1 0 1.140723 -2.807986 0.238458 10 1 0 -0.006620 -3.379984 -1.037444 11 1 0 -1.176374 -1.255319 -0.990971 12 1 0 0.924328 -0.385646 1.039015 13 1 0 -0.366479 0.638001 0.292693 14 1 0 1.095504 -0.395094 -2.978194 15 1 0 2.727413 -2.207280 -1.149514 16 1 0 1.839746 -2.680863 -2.652600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.412190 1.381309 0.000000 4 C 3.224924 2.803184 2.140514 0.000000 5 C 2.803089 2.779632 2.803189 1.381310 0.000000 6 C 2.140330 2.803094 3.224902 2.412190 1.381301 7 H 2.706988 2.119743 1.074267 2.417522 3.253311 8 H 3.376436 2.128342 1.073900 2.572883 3.410075 9 H 2.417774 3.253921 3.467582 2.707829 2.120166 10 H 2.571540 3.408655 4.105945 3.376207 2.128040 11 H 3.340154 3.143676 3.340320 2.107020 1.076428 12 H 3.466703 3.253336 2.417514 1.074267 2.119747 13 H 4.106862 3.410044 2.572890 1.073900 2.128339 14 H 2.106945 1.076428 2.107018 3.340288 3.143676 15 H 1.074242 2.120170 2.707844 3.467661 3.253947 16 H 1.073911 2.128036 3.376203 4.105943 3.408624 6 7 8 9 10 6 C 0.000000 7 H 3.466625 0.000000 8 H 4.106864 1.808601 0.000000 9 H 1.074242 3.370183 4.443777 0.000000 10 H 1.073911 4.442233 4.955546 1.808729 0.000000 11 H 2.106943 4.020869 3.728803 3.048148 2.425837 12 H 2.707002 2.191223 2.977731 2.560361 3.760905 13 H 3.376433 2.977777 2.553818 3.761572 4.247701 14 H 3.340186 3.047970 2.426607 4.021310 3.727030 15 H 2.417767 2.560362 3.761582 2.192008 2.977034 16 H 2.571546 3.760895 4.247701 2.977080 2.550797 11 12 13 14 15 11 H 0.000000 12 H 3.047971 0.000000 13 H 2.426599 1.808600 0.000000 14 H 3.138546 4.020866 3.728724 0.000000 15 H 4.021308 3.370329 4.443844 3.048149 0.000000 16 H 3.726951 4.442300 4.955506 2.425829 1.808729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070193 1.206031 0.178461 2 6 0 -1.389816 -0.000029 -0.414206 3 6 0 -1.070229 -1.206159 0.178354 4 6 0 1.070285 -1.206125 0.178312 5 6 0 1.389816 0.000042 -0.414206 6 6 0 1.070137 1.206065 0.178504 7 1 0 -1.095566 -1.279806 1.249794 8 1 0 -1.276873 -2.124054 -0.339359 9 1 0 1.095958 1.280536 1.249850 10 1 0 1.275363 2.123713 -0.340234 11 1 0 1.569273 0.000198 -1.475570 12 1 0 1.095657 -1.279824 1.249748 13 1 0 1.276945 -2.123988 -0.339453 14 1 0 -1.569273 0.000081 -1.475570 15 1 0 -1.096050 1.280555 1.249803 16 1 0 -1.275435 2.123647 -0.340328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363838 3.7575863 2.3802750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8358794894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801406 A.U. after 10 cycles Convg = 0.3897D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141262 -0.000154612 -0.000034118 2 6 0.000212543 0.000090277 -0.000130467 3 6 -0.000010127 0.000061710 0.000092179 4 6 0.000060709 0.000088603 0.000030193 5 6 -0.000165601 -0.000052764 0.000200343 6 6 0.000036635 -0.000087215 -0.000189635 7 1 -0.000008602 0.000030283 -0.000015002 8 1 -0.000021807 0.000010771 -0.000019698 9 1 -0.000018900 0.000015274 -0.000003884 10 1 -0.000032846 -0.000045935 0.000069805 11 1 0.000133615 0.000034910 -0.000057807 12 1 -0.000025149 0.000023661 -0.000000672 13 1 -0.000021303 0.000010979 -0.000019613 14 1 -0.000073258 -0.000043454 0.000123131 15 1 -0.000008990 0.000019437 -0.000012508 16 1 0.000084343 -0.000001925 -0.000032246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212543 RMS 0.000081917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142821 RMS 0.000044860 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20625 0.00583 0.01401 0.01560 0.01836 Eigenvalues --- 0.01982 0.03891 0.04073 0.05259 0.06224 Eigenvalues --- 0.06253 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07596 0.07850 0.08238 0.08281 0.08683 Eigenvalues --- 0.09742 0.10046 0.12401 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22432 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35816 0.38514 0.40362 Eigenvalues --- 0.40706 0.458081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59221 -0.58043 -0.17804 -0.17804 0.17609 R1 A1 A25 D42 D6 1 0.17609 0.11832 0.11832 -0.09803 0.09799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17609 -0.00003 -0.20625 2 R2 -0.58301 -0.58043 0.00000 0.00583 3 R3 0.00301 -0.00193 0.00000 0.01401 4 R4 0.00409 -0.00383 -0.00005 0.01560 5 R5 -0.05314 -0.17804 0.00006 0.01836 6 R6 0.00000 0.02069 0.00000 0.01982 7 R7 0.58286 0.59221 -0.00009 0.03891 8 R8 -0.00301 -0.00306 0.00000 0.04073 9 R9 -0.00410 -0.00705 0.00000 0.05259 10 R10 -0.05314 -0.17804 -0.00004 0.06224 11 R11 -0.00301 -0.00306 0.00000 0.06253 12 R12 -0.00410 -0.00705 0.00000 0.06275 13 R13 0.05312 0.17609 0.00000 0.06420 14 R14 0.00000 0.02069 0.00000 0.06595 15 R15 0.00301 -0.00193 0.00001 0.07257 16 R16 0.00409 -0.00383 -0.00004 0.07596 17 A1 0.10998 0.11832 0.00000 0.07850 18 A2 -0.01445 -0.01810 -0.00003 0.08238 19 A3 -0.04442 -0.04630 0.00000 0.08281 20 A4 0.00018 0.05060 0.00000 0.08683 21 A5 0.04300 -0.01076 -0.00002 0.09742 22 A6 -0.02086 -0.01676 0.00002 0.10046 23 A7 -0.00002 -0.03030 0.00016 0.12401 24 A8 -0.00678 0.01035 0.00000 0.14982 25 A9 0.00679 0.01139 -0.00002 0.15004 26 A10 -0.10989 -0.08030 0.00000 0.15904 27 A11 0.01444 -0.01559 0.00000 0.19247 28 A12 0.04456 0.05689 0.00024 0.22432 29 A13 -0.00034 -0.05921 0.00000 0.34418 30 A14 -0.04295 0.04868 0.00000 0.34437 31 A15 0.02089 0.00304 0.00000 0.34437 32 A16 -0.10988 -0.08030 -0.00001 0.34439 33 A17 -0.00034 -0.05922 0.00000 0.34441 34 A18 -0.04295 0.04868 0.00000 0.34441 35 A19 0.01444 -0.01559 -0.00002 0.34491 36 A20 0.04456 0.05689 -0.00003 0.34516 37 A21 0.02089 0.00304 0.00000 0.34598 38 A22 -0.00002 -0.03030 -0.00014 0.35816 39 A23 0.00679 0.01140 0.00000 0.38514 40 A24 -0.00679 0.01035 0.00001 0.40362 41 A25 0.10998 0.11832 0.00000 0.40706 42 A26 0.00018 0.05060 0.00023 0.45808 43 A27 0.04300 -0.01077 0.000001000.00000 44 A28 -0.01445 -0.01810 0.000001000.00000 45 A29 -0.04442 -0.04630 0.000001000.00000 46 A30 -0.02086 -0.01676 0.000001000.00000 47 D1 0.05544 0.02713 0.000001000.00000 48 D2 0.05411 0.05030 0.000001000.00000 49 D3 -0.00567 -0.09768 0.000001000.00000 50 D4 -0.00700 -0.07451 0.000001000.00000 51 D5 0.16510 0.07482 0.000001000.00000 52 D6 0.16377 0.09799 0.000001000.00000 53 D7 0.00000 0.00004 0.000001000.00000 54 D8 -0.00326 -0.01538 0.000001000.00000 55 D9 0.01296 -0.00840 0.000001000.00000 56 D10 0.00326 0.01546 0.000001000.00000 57 D11 0.00000 0.00004 0.000001000.00000 58 D12 0.01622 0.00702 0.000001000.00000 59 D13 -0.01296 0.00848 0.000001000.00000 60 D14 -0.01622 -0.00694 0.000001000.00000 61 D15 0.00000 0.00004 0.000001000.00000 62 D16 0.05561 0.07315 0.000001000.00000 63 D17 -0.00550 -0.05018 0.000001000.00000 64 D18 0.16523 0.04189 0.000001000.00000 65 D19 0.05419 0.04977 0.000001000.00000 66 D20 -0.00692 -0.07356 0.000001000.00000 67 D21 0.16381 0.01851 0.000001000.00000 68 D22 0.00000 0.00003 0.000001000.00000 69 D23 -0.00321 -0.04654 0.000001000.00000 70 D24 0.01301 -0.05113 0.000001000.00000 71 D25 0.00321 0.04661 0.000001000.00000 72 D26 0.00000 0.00003 0.000001000.00000 73 D27 0.01622 -0.00456 0.000001000.00000 74 D28 -0.01301 0.05120 0.000001000.00000 75 D29 -0.01622 0.00462 0.000001000.00000 76 D30 0.00000 0.00003 0.000001000.00000 77 D31 -0.05562 -0.07318 0.000001000.00000 78 D32 -0.05420 -0.04979 0.000001000.00000 79 D33 0.00550 0.05015 0.000001000.00000 80 D34 0.00692 0.07354 0.000001000.00000 81 D35 -0.16524 -0.04191 0.000001000.00000 82 D36 -0.16382 -0.01852 0.000001000.00000 83 D37 -0.05543 -0.02717 0.000001000.00000 84 D38 0.00568 0.09764 0.000001000.00000 85 D39 -0.16509 -0.07486 0.000001000.00000 86 D40 -0.05410 -0.05034 0.000001000.00000 87 D41 0.00700 0.07447 0.000001000.00000 88 D42 -0.16377 -0.09803 0.000001000.00000 RFO step: Lambda0=4.303662426D-09 Lambda=-1.31461150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051969 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R2 4.04464 0.00004 0.00000 -0.00084 -0.00084 4.04380 R3 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R4 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R5 2.61029 0.00011 0.00000 0.00037 0.00037 2.61066 R6 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R7 4.04498 0.00000 0.00000 -0.00107 -0.00107 4.04392 R8 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R9 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R10 2.61030 0.00011 0.00000 0.00037 0.00037 2.61067 R11 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80441 A2 2.07477 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A3 2.08813 0.00001 0.00000 0.00009 0.00009 2.08821 A4 1.59485 0.00002 0.00000 0.00036 0.00036 1.59521 A5 1.76309 0.00005 0.00000 0.00031 0.00031 1.76341 A6 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A7 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A8 2.05054 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A9 2.05064 -0.00007 0.00000 -0.00040 -0.00041 2.05024 A10 1.80425 -0.00002 0.00000 0.00013 0.00013 1.80439 A11 2.07403 0.00002 0.00000 0.00006 0.00006 2.07409 A12 2.08864 -0.00002 0.00000 -0.00017 -0.00017 2.08847 A13 1.59440 0.00002 0.00000 0.00052 0.00052 1.59493 A14 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76441 A15 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A16 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80439 A17 1.59440 0.00002 0.00000 0.00052 0.00052 1.59492 A18 1.76444 0.00001 0.00000 -0.00002 -0.00002 1.76442 A19 2.07404 0.00002 0.00000 0.00006 0.00006 2.07410 A20 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A21 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A22 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A23 2.05064 -0.00008 0.00000 -0.00041 -0.00041 2.05024 A24 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A25 1.80432 -0.00003 0.00000 0.00008 0.00008 1.80441 A26 1.59486 0.00002 0.00000 0.00036 0.00036 1.59522 A27 1.76308 0.00005 0.00000 0.00031 0.00031 1.76340 A28 2.07476 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A29 2.08813 0.00001 0.00000 0.00009 0.00009 2.08822 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 1.13069 -0.00003 0.00000 -0.00037 -0.00037 1.13032 D2 -1.64029 0.00003 0.00000 0.00146 0.00146 -1.63882 D3 -0.60020 -0.00002 0.00000 -0.00076 -0.00076 -0.60096 D4 2.91201 0.00003 0.00000 0.00107 0.00107 2.91308 D5 3.07123 0.00002 0.00000 0.00012 0.00012 3.07135 D6 0.30025 0.00008 0.00000 0.00196 0.00196 0.30221 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 -2.09694 0.00002 0.00000 0.00014 0.00014 -2.09680 D9 2.17033 0.00002 0.00000 0.00025 0.00025 2.17059 D10 2.09704 -0.00002 0.00000 -0.00016 -0.00016 2.09688 D11 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D12 -2.01586 0.00000 0.00000 0.00010 0.00010 -2.01575 D13 -2.17024 -0.00002 0.00000 -0.00027 -0.00027 -2.17051 D14 2.01596 0.00000 0.00000 -0.00012 -0.00012 2.01584 D15 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D16 -1.13070 0.00002 0.00000 0.00035 0.00035 -1.13035 D17 0.59938 0.00004 0.00000 0.00108 0.00108 0.60045 D18 -3.07310 0.00004 0.00000 0.00037 0.00037 -3.07273 D19 1.64026 -0.00004 0.00000 -0.00148 -0.00148 1.63877 D20 -2.91285 -0.00002 0.00000 -0.00076 -0.00076 -2.91361 D21 -0.30214 -0.00002 0.00000 -0.00147 -0.00147 -0.30361 D22 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D23 2.09613 0.00002 0.00000 0.00023 0.00023 2.09637 D24 -2.17134 0.00003 0.00000 0.00014 0.00014 -2.17120 D25 -2.09604 -0.00002 0.00000 -0.00025 -0.00025 -2.09628 D26 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D27 2.01577 0.00000 0.00000 -0.00010 -0.00010 2.01566 D28 2.17143 -0.00003 0.00000 -0.00015 -0.00015 2.17128 D29 -2.01567 0.00000 0.00000 0.00009 0.00009 -2.01558 D30 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D31 1.13066 -0.00002 0.00000 -0.00035 -0.00035 1.13031 D32 -1.64030 0.00004 0.00000 0.00149 0.00149 -1.63881 D33 -0.59941 -0.00004 0.00000 -0.00107 -0.00107 -0.60048 D34 2.91282 0.00002 0.00000 0.00077 0.00077 2.91358 D35 3.07306 -0.00004 0.00000 -0.00036 -0.00036 3.07271 D36 0.30211 0.00002 0.00000 0.00148 0.00148 0.30359 D37 -1.13073 0.00003 0.00000 0.00038 0.00038 -1.13036 D38 0.60016 0.00002 0.00000 0.00077 0.00077 0.60093 D39 -3.07126 -0.00002 0.00000 -0.00011 -0.00011 -3.07138 D40 1.64025 -0.00003 0.00000 -0.00146 -0.00146 1.63879 D41 -2.91205 -0.00003 0.00000 -0.00106 -0.00106 -2.91311 D42 -0.30028 -0.00008 0.00000 -0.00195 -0.00195 -0.30223 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-6.551374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968639 -1.959020 -1.868325 2 6 0 1.692429 -0.627672 -2.112922 3 6 0 1.764597 0.323527 -1.113640 4 6 0 0.215538 -0.262951 0.241294 5 6 0 -0.319563 -1.389459 -0.353014 6 6 0 0.419676 -2.545492 -0.513381 7 1 0 2.510703 0.215467 -0.348351 8 1 0 1.481866 1.337969 -1.324132 9 1 0 1.140571 -2.808427 0.238360 10 1 0 -0.006702 -3.380269 -1.037487 11 1 0 -1.175337 -1.254830 -0.991876 12 1 0 0.924115 -0.385172 1.039414 13 1 0 -0.366376 0.638214 0.292439 14 1 0 1.094432 -0.395413 -2.977256 15 1 0 2.727504 -2.207624 -1.149812 16 1 0 1.839837 -2.681090 -2.652775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224982 2.802956 2.139949 0.000000 5 C 2.802933 2.779516 2.802961 1.381505 0.000000 6 C 2.139885 2.802939 3.224964 2.412717 1.381523 7 H 2.707868 2.119944 1.074252 2.417508 3.253646 8 H 3.376868 2.128444 1.073935 2.572370 3.409850 9 H 2.417708 3.254039 3.467917 2.708348 2.120186 10 H 2.571422 3.408870 4.106263 3.376736 2.128312 11 H 3.338956 3.142317 3.339049 2.106909 1.076392 12 H 3.467416 3.253665 2.417500 1.074252 2.119949 13 H 4.106924 3.409825 2.572378 1.073936 2.128440 14 H 2.106854 1.076392 2.106908 3.339022 3.142317 15 H 1.074216 2.120190 2.708361 3.467983 3.254059 16 H 1.073935 2.128308 3.376732 4.106261 3.408845 6 7 8 9 10 6 C 0.000000 7 H 3.467351 0.000000 8 H 4.106925 1.808497 0.000000 9 H 1.074216 3.371265 4.444150 0.000000 10 H 1.073935 4.443146 4.955782 1.808597 0.000000 11 H 2.106853 4.020297 3.727430 3.048044 2.425959 12 H 2.707880 2.191785 2.977692 2.561387 3.761721 13 H 3.376864 2.977735 2.553224 3.762068 4.248091 14 H 3.338984 3.047973 2.426426 4.020567 3.726200 15 H 2.417700 2.561389 3.762078 2.192338 2.977179 16 H 2.571430 3.761712 4.248091 2.977223 2.551022 11 12 13 14 15 11 H 0.000000 12 H 3.047974 0.000000 13 H 2.426417 1.808497 0.000000 14 H 3.135631 4.020293 3.727365 0.000000 15 H 4.020563 3.371387 4.444207 3.048046 0.000000 16 H 3.726134 4.443202 4.955748 2.425950 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069964 1.206321 0.178418 2 6 0 -1.389758 -0.000034 -0.414075 3 6 0 -1.069953 -1.206397 0.178350 4 6 0 1.069996 -1.206370 0.178314 5 6 0 1.389758 0.000023 -0.414075 6 6 0 1.069921 1.206347 0.178454 7 1 0 -1.095856 -1.280478 1.249731 8 1 0 -1.276583 -2.124164 -0.339669 9 1 0 1.096133 1.280891 1.249760 10 1 0 1.275482 2.123981 -0.340226 11 1 0 1.567815 0.000149 -1.475637 12 1 0 1.095928 -1.280497 1.249691 13 1 0 1.276641 -2.124110 -0.339749 14 1 0 -1.567816 0.000054 -1.475637 15 1 0 -1.096205 1.280911 1.249720 16 1 0 -1.275540 2.123926 -0.340306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300040167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802219 A.U. after 8 cycles Convg = 0.8651D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100770 0.000060574 -0.000037819 2 6 0.000125476 -0.000011442 0.000008371 3 6 0.000020244 -0.000041654 -0.000026578 4 6 -0.000008886 -0.000052608 -0.000001314 5 6 0.000006192 -0.000056248 0.000112822 6 6 -0.000053777 0.000078280 -0.000078696 7 1 0.000000569 0.000006171 0.000001920 8 1 -0.000029105 -0.000015777 -0.000023129 9 1 0.000012791 0.000007373 0.000012780 10 1 -0.000034763 -0.000005071 0.000043060 11 1 0.000054439 0.000018316 -0.000021977 12 1 -0.000000598 0.000005300 0.000002900 13 1 -0.000013365 -0.000009779 -0.000036375 14 1 -0.000030050 -0.000013630 0.000051930 15 1 0.000008103 0.000006004 0.000017052 16 1 0.000043499 0.000024192 -0.000024947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125476 RMS 0.000042298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095251 RMS 0.000024689 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20310 0.00583 0.01401 0.01418 0.01764 Eigenvalues --- 0.01983 0.03804 0.04074 0.05261 0.06120 Eigenvalues --- 0.06180 0.06273 0.06422 0.06597 0.07255 Eigenvalues --- 0.07554 0.07850 0.08223 0.08280 0.08682 Eigenvalues --- 0.09749 0.10099 0.11285 0.14974 0.14994 Eigenvalues --- 0.15906 0.19251 0.22053 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34534 0.34598 0.35671 0.38513 0.40349 Eigenvalues --- 0.40707 0.464191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60554 -0.57016 -0.17771 -0.17771 0.17686 R1 A1 A25 D3 D38 1 0.17686 0.11773 0.11773 -0.09529 0.09526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17686 -0.00003 -0.20310 2 R2 -0.58302 -0.57016 0.00000 0.00583 3 R3 0.00301 -0.00193 0.00000 0.01401 4 R4 0.00409 -0.00377 -0.00006 0.01418 5 R5 -0.05313 -0.17771 0.00000 0.01764 6 R6 0.00000 0.02088 0.00000 0.01983 7 R7 0.58290 0.60554 -0.00005 0.03804 8 R8 -0.00301 -0.00281 0.00000 0.04074 9 R9 -0.00410 -0.00700 0.00000 0.05261 10 R10 -0.05313 -0.17771 -0.00001 0.06120 11 R11 -0.00301 -0.00281 -0.00002 0.06180 12 R12 -0.00410 -0.00700 0.00000 0.06273 13 R13 0.05312 0.17686 0.00000 0.06422 14 R14 0.00000 0.02088 0.00000 0.06597 15 R15 0.00301 -0.00193 0.00000 0.07255 16 R16 0.00409 -0.00377 -0.00001 0.07554 17 A1 0.10996 0.11773 0.00000 0.07850 18 A2 -0.01450 -0.01630 0.00001 0.08223 19 A3 -0.04447 -0.04641 0.00000 0.08280 20 A4 0.00019 0.04878 0.00000 0.08682 21 A5 0.04301 -0.01332 -0.00001 0.09749 22 A6 -0.02090 -0.01601 -0.00002 0.10099 23 A7 -0.00002 -0.02768 0.00011 0.11285 24 A8 -0.00676 0.00993 0.00000 0.14974 25 A9 0.00677 0.01109 0.00000 0.14994 26 A10 -0.10988 -0.08141 0.00000 0.15906 27 A11 0.01450 -0.01596 0.00000 0.19251 28 A12 0.04457 0.05740 0.00008 0.22053 29 A13 -0.00031 -0.05970 0.00000 0.34417 30 A14 -0.04299 0.05143 0.00000 0.34437 31 A15 0.02092 0.00235 0.00000 0.34437 32 A16 -0.10988 -0.08141 0.00001 0.34441 33 A17 -0.00031 -0.05970 0.00000 0.34441 34 A18 -0.04299 0.05143 0.00000 0.34441 35 A19 0.01450 -0.01596 0.00001 0.34496 36 A20 0.04457 0.05739 0.00001 0.34534 37 A21 0.02092 0.00235 0.00000 0.34598 38 A22 -0.00001 -0.02768 -0.00005 0.35671 39 A23 0.00676 0.01109 0.00000 0.38513 40 A24 -0.00676 0.00992 0.00001 0.40349 41 A25 0.10997 0.11773 0.00000 0.40707 42 A26 0.00019 0.04878 -0.00016 0.46419 43 A27 0.04301 -0.01332 0.000001000.00000 44 A28 -0.01450 -0.01630 0.000001000.00000 45 A29 -0.04447 -0.04641 0.000001000.00000 46 A30 -0.02090 -0.01601 0.000001000.00000 47 D1 0.05542 0.02757 0.000001000.00000 48 D2 0.05408 0.04498 0.000001000.00000 49 D3 -0.00565 -0.09529 0.000001000.00000 50 D4 -0.00699 -0.07789 0.000001000.00000 51 D5 0.16509 0.07163 0.000001000.00000 52 D6 0.16376 0.08904 0.000001000.00000 53 D7 0.00000 0.00004 0.000001000.00000 54 D8 -0.00326 -0.01669 0.000001000.00000 55 D9 0.01297 -0.00978 0.000001000.00000 56 D10 0.00326 0.01677 0.000001000.00000 57 D11 0.00000 0.00004 0.000001000.00000 58 D12 0.01623 0.00695 0.000001000.00000 59 D13 -0.01297 0.00986 0.000001000.00000 60 D14 -0.01623 -0.00687 0.000001000.00000 61 D15 0.00000 0.00004 0.000001000.00000 62 D16 0.05557 0.07293 0.000001000.00000 63 D17 -0.00552 -0.05181 0.000001000.00000 64 D18 0.16520 0.03877 0.000001000.00000 65 D19 0.05415 0.05528 0.000001000.00000 66 D20 -0.00693 -0.06945 0.000001000.00000 67 D21 0.16379 0.02112 0.000001000.00000 68 D22 0.00000 0.00003 0.000001000.00000 69 D23 -0.00322 -0.04735 0.000001000.00000 70 D24 0.01301 -0.05242 0.000001000.00000 71 D25 0.00322 0.04741 0.000001000.00000 72 D26 0.00000 0.00003 0.000001000.00000 73 D27 0.01623 -0.00503 0.000001000.00000 74 D28 -0.01301 0.05248 0.000001000.00000 75 D29 -0.01623 0.00510 0.000001000.00000 76 D30 0.00000 0.00003 0.000001000.00000 77 D31 -0.05557 -0.07296 0.000001000.00000 78 D32 -0.05416 -0.05531 0.000001000.00000 79 D33 0.00551 0.05178 0.000001000.00000 80 D34 0.00693 0.06943 0.000001000.00000 81 D35 -0.16520 -0.03879 0.000001000.00000 82 D36 -0.16379 -0.02114 0.000001000.00000 83 D37 -0.05541 -0.02761 0.000001000.00000 84 D38 0.00566 0.09526 0.000001000.00000 85 D39 -0.16509 -0.07167 0.000001000.00000 86 D40 -0.05408 -0.04502 0.000001000.00000 87 D41 0.00699 0.07785 0.000001000.00000 88 D42 -0.16375 -0.08908 0.000001000.00000 RFO step: Lambda0=3.939979482D-09 Lambda=-5.11140076D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036985 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R2 4.04380 0.00004 0.00000 -0.00061 -0.00061 4.04319 R3 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R4 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R5 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61046 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R7 4.04392 0.00001 0.00000 -0.00060 -0.00060 4.04331 R8 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R10 2.61067 -0.00007 0.00000 -0.00020 -0.00020 2.61047 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R15 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00012 0.00012 1.80454 A2 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A3 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A4 1.59521 0.00000 0.00000 0.00009 0.00009 1.59530 A5 1.76341 0.00004 0.00000 0.00049 0.00049 1.76390 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A8 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A9 2.05024 -0.00002 0.00000 -0.00031 -0.00031 2.04992 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.07409 0.00001 0.00000 0.00014 0.00014 2.07424 A12 2.08847 -0.00002 0.00000 -0.00032 -0.00032 2.08815 A13 1.59493 0.00000 0.00000 0.00031 0.00031 1.59524 A14 1.76441 0.00000 0.00000 -0.00014 -0.00014 1.76427 A15 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 A18 1.76442 0.00000 0.00000 -0.00014 -0.00014 1.76428 A19 2.07410 0.00001 0.00000 0.00014 0.00014 2.07424 A20 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A21 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A22 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A23 2.05024 -0.00002 0.00000 -0.00032 -0.00032 2.04992 A24 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80453 A26 1.59522 0.00000 0.00000 0.00009 0.00009 1.59531 A27 1.76340 0.00004 0.00000 0.00050 0.00050 1.76389 A28 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A29 2.08822 -0.00001 0.00000 -0.00014 -0.00014 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13032 -0.00002 0.00000 -0.00030 -0.00030 1.13002 D2 -1.63882 0.00001 0.00000 0.00111 0.00111 -1.63771 D3 -0.60096 -0.00001 0.00000 -0.00043 -0.00043 -0.60139 D4 2.91308 0.00002 0.00000 0.00099 0.00099 2.91406 D5 3.07135 0.00002 0.00000 0.00034 0.00034 3.07169 D6 0.30221 0.00005 0.00000 0.00175 0.00175 0.30396 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 -2.09680 0.00001 0.00000 0.00010 0.00010 -2.09670 D9 2.17059 0.00000 0.00000 0.00008 0.00008 2.17067 D10 2.09688 -0.00001 0.00000 -0.00015 -0.00015 2.09673 D11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D12 -2.01575 -0.00001 0.00000 -0.00005 -0.00005 -2.01580 D13 -2.17051 0.00000 0.00000 -0.00013 -0.00013 -2.17064 D14 2.01584 0.00001 0.00000 -0.00001 -0.00001 2.01583 D15 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D16 -1.13035 0.00002 0.00000 0.00032 0.00032 -1.13002 D17 0.60045 0.00002 0.00000 0.00081 0.00081 0.60127 D18 -3.07273 0.00003 0.00000 0.00056 0.00056 -3.07217 D19 1.63877 -0.00001 0.00000 -0.00107 -0.00107 1.63770 D20 -2.91361 -0.00001 0.00000 -0.00058 -0.00058 -2.91420 D21 -0.30361 0.00000 0.00000 -0.00084 -0.00084 -0.30445 D22 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D23 2.09637 0.00001 0.00000 0.00023 0.00023 2.09660 D24 -2.17120 0.00002 0.00000 0.00034 0.00034 -2.17086 D25 -2.09628 -0.00002 0.00000 -0.00028 -0.00028 -2.09657 D26 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D27 2.01566 0.00001 0.00000 0.00008 0.00008 2.01574 D28 2.17128 -0.00002 0.00000 -0.00039 -0.00039 2.17089 D29 -2.01558 -0.00001 0.00000 -0.00013 -0.00013 -2.01571 D30 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D31 1.13031 -0.00002 0.00000 -0.00030 -0.00030 1.13001 D32 -1.63881 0.00001 0.00000 0.00110 0.00110 -1.63771 D33 -0.60048 -0.00002 0.00000 -0.00079 -0.00079 -0.60128 D34 2.91358 0.00001 0.00000 0.00060 0.00060 2.91419 D35 3.07271 -0.00003 0.00000 -0.00054 -0.00054 3.07217 D36 0.30359 0.00000 0.00000 0.00086 0.00086 0.30444 D37 -1.13036 0.00002 0.00000 0.00033 0.00033 -1.13003 D38 0.60093 0.00001 0.00000 0.00045 0.00045 0.60138 D39 -3.07138 -0.00002 0.00000 -0.00032 -0.00032 -3.07169 D40 1.63879 -0.00001 0.00000 -0.00109 -0.00109 1.63770 D41 -2.91311 -0.00002 0.00000 -0.00097 -0.00097 -2.91407 D42 -0.30223 -0.00005 0.00000 -0.00173 -0.00173 -0.30397 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.535896D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3639 1.5481 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5481 3.3639 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3852 60.9896 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,15) 118.8608 121.6515 113.0371 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.6458 121.8691 112.9145 -DE/DX = 0.0 ! ! A4 A(6,1,15) 91.3987 112.0103 112.9206 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.0357 98.0287 111.4175 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.6893 116.4789 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.4633 118.981 115.7286 -DE/DX = 0.0 ! ! A9 A(3,2,14) 117.4699 115.7286 118.9809 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3838 100.0 60.9888 -DE/DX = 0.0 ! ! A11 A(2,3,7) 118.8368 113.037 121.6515 -DE/DX = 0.0 ! ! A12 A(2,3,8) 119.6603 112.9145 121.869 -DE/DX = 0.0 ! ! A13 A(4,3,7) 91.3827 112.9206 112.0111 -DE/DX = 0.0 ! ! A14 A(4,3,8) 101.0933 111.4175 98.0287 -DE/DX = 0.0 ! ! A15 A(7,3,8) 114.6765 106.656 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.384 100.0 60.9896 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3822 112.9206 112.0102 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0938 111.4175 98.0287 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8371 113.0371 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6599 112.9145 121.8691 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6765 106.6559 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A23 A(4,5,11) 117.4699 115.7286 118.981 -DE/DX = 0.0 ! ! A24 A(6,5,11) 117.4633 118.9809 115.7286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.385 60.9888 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,9) 91.3992 112.0111 112.9206 -DE/DX = 0.0 ! ! A27 A(1,6,10) 101.0352 98.0288 111.4175 -DE/DX = 0.0 ! ! A28 A(5,6,9) 118.8605 121.6515 113.037 -DE/DX = 0.0 ! ! A29 A(5,6,10) 119.6462 121.869 112.9145 -DE/DX = 0.0 ! ! A30 A(9,6,10) 114.6894 116.4789 106.656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7626 98.5795 118.589 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -93.8977 -80.5974 -60.612 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -34.4327 -0.7189 -1.7234 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 166.9071 -179.8958 179.0756 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 175.9754 179.5638 -122.9149 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 17.3152 0.3869 57.884 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0022 -0.0002 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) -120.1379 -115.0264 -120.3966 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) 124.3655 122.1058 119.5944 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) 120.1426 115.0265 120.3968 -DE/DX = 0.0 ! ! D11 D(15,1,6,9) 0.0025 0.0003 0.0001 -DE/DX = 0.0 ! ! D12 D(15,1,6,10) -115.4941 -122.8675 -120.0089 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -124.3609 -122.106 -119.5942 -DE/DX = 0.0 ! ! D14 D(16,1,6,9) 115.499 122.8677 120.0091 -DE/DX = 0.0 ! ! D15 D(16,1,6,10) 0.0024 -0.0001 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.764 -118.5874 -98.5804 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 34.4034 1.7249 0.7186 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -176.0545 122.9165 -179.5642 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 93.8949 60.6133 80.5968 -DE/DX = 0.0 ! ! D20 D(14,2,3,7) -166.9377 -179.0743 179.8958 -DE/DX = 0.0 ! ! D21 D(14,2,3,8) -17.3956 -57.8827 -0.387 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0022 0.0 -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 120.1129 120.3967 115.0266 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.4006 -119.5943 -122.106 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -120.1083 -120.3967 -115.0263 -DE/DX = 0.0 ! ! D26 D(7,3,4,12) 0.0024 0.0 0.0004 -DE/DX = 0.0 ! ! D27 D(7,3,4,13) 115.489 120.009 122.8678 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 124.4051 119.5943 122.1058 -DE/DX = 0.0 ! ! D29 D(8,3,4,12) -115.4842 -120.009 -122.8675 -DE/DX = 0.0 ! ! D30 D(8,3,4,13) 0.0023 0.0 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.762 118.589 98.5794 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -93.8969 -60.612 -80.5975 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.4051 -1.7234 -0.7189 -DE/DX = 0.0 ! ! D34 D(12,4,5,11) 166.936 179.0756 -179.8958 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0531 -122.9149 179.5638 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) 17.3942 57.884 0.3869 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7647 -98.5803 -118.5874 -DE/DX = 0.0 ! ! D38 D(4,5,6,9) 34.4309 0.7186 1.7249 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -175.9769 -179.5642 122.9165 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) 93.8956 80.5969 60.6133 -DE/DX = 0.0 ! ! D41 D(11,5,6,9) -166.9088 179.8958 -179.0743 -DE/DX = 0.0 ! ! D42 D(11,5,6,10) -17.3167 -0.387 -57.8827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968639 -1.959020 -1.868325 2 6 0 1.692429 -0.627672 -2.112922 3 6 0 1.764597 0.323527 -1.113640 4 6 0 0.215538 -0.262951 0.241294 5 6 0 -0.319563 -1.389459 -0.353014 6 6 0 0.419676 -2.545492 -0.513381 7 1 0 2.510703 0.215467 -0.348351 8 1 0 1.481866 1.337969 -1.324132 9 1 0 1.140571 -2.808427 0.238360 10 1 0 -0.006702 -3.380269 -1.037487 11 1 0 -1.175337 -1.254830 -0.991876 12 1 0 0.924115 -0.385172 1.039414 13 1 0 -0.366376 0.638214 0.292439 14 1 0 1.094432 -0.395413 -2.977256 15 1 0 2.727504 -2.207624 -1.149812 16 1 0 1.839837 -2.681090 -2.652775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224982 2.802956 2.139949 0.000000 5 C 2.802933 2.779516 2.802961 1.381505 0.000000 6 C 2.139885 2.802939 3.224964 2.412717 1.381523 7 H 2.707868 2.119944 1.074252 2.417508 3.253646 8 H 3.376868 2.128444 1.073935 2.572370 3.409850 9 H 2.417708 3.254039 3.467917 2.708348 2.120186 10 H 2.571422 3.408870 4.106263 3.376736 2.128312 11 H 3.338956 3.142317 3.339049 2.106909 1.076392 12 H 3.467416 3.253665 2.417500 1.074252 2.119949 13 H 4.106924 3.409825 2.572378 1.073936 2.128440 14 H 2.106854 1.076392 2.106908 3.339022 3.142317 15 H 1.074216 2.120190 2.708361 3.467983 3.254059 16 H 1.073935 2.128308 3.376732 4.106261 3.408845 6 7 8 9 10 6 C 0.000000 7 H 3.467351 0.000000 8 H 4.106925 1.808497 0.000000 9 H 1.074216 3.371265 4.444150 0.000000 10 H 1.073935 4.443146 4.955782 1.808597 0.000000 11 H 2.106853 4.020297 3.727430 3.048044 2.425959 12 H 2.707880 2.191785 2.977692 2.561387 3.761721 13 H 3.376864 2.977735 2.553224 3.762068 4.248091 14 H 3.338984 3.047973 2.426426 4.020567 3.726200 15 H 2.417700 2.561389 3.762078 2.192338 2.977179 16 H 2.571430 3.761712 4.248091 2.977223 2.551022 11 12 13 14 15 11 H 0.000000 12 H 3.047974 0.000000 13 H 2.426417 1.808497 0.000000 14 H 3.135631 4.020293 3.727365 0.000000 15 H 4.020563 3.371387 4.444207 3.048046 0.000000 16 H 3.726134 4.443202 4.955748 2.425950 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069964 1.206321 0.178418 2 6 0 -1.389758 -0.000034 -0.414075 3 6 0 -1.069953 -1.206397 0.178350 4 6 0 1.069996 -1.206370 0.178314 5 6 0 1.389758 0.000023 -0.414075 6 6 0 1.069921 1.206347 0.178454 7 1 0 -1.095856 -1.280478 1.249731 8 1 0 -1.276583 -2.124164 -0.339669 9 1 0 1.096133 1.280891 1.249760 10 1 0 1.275482 2.123981 -0.340226 11 1 0 1.567815 0.000149 -1.475637 12 1 0 1.095928 -1.280497 1.249691 13 1 0 1.276641 -2.124110 -0.339749 14 1 0 -1.567816 0.000054 -1.475637 15 1 0 -1.096205 1.280911 1.249720 16 1 0 -1.275540 2.123926 -0.340306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342201 0.439272 -0.105841 -0.020012 -0.033006 0.081099 2 C 0.439272 5.282000 0.439221 -0.032994 -0.086042 -0.033006 3 C -0.105841 0.439221 5.342094 0.081185 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081185 5.342095 0.439221 -0.105841 5 C -0.033006 -0.086042 -0.032994 0.439221 5.282000 0.439271 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439271 5.342200 7 H 0.000913 -0.054344 0.395204 -0.016304 -0.000075 0.000333 8 H 0.003244 -0.044181 0.392447 -0.009486 0.000416 0.000120 9 H -0.016282 -0.000077 0.000331 0.000913 -0.054284 0.395205 10 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 11 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 12 H 0.000333 -0.000075 -0.016304 0.395203 -0.054343 0.000913 13 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 14 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 15 H 0.395205 -0.054283 0.000913 0.000331 -0.000077 -0.016282 16 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 7 8 9 10 11 12 1 C 0.000913 0.003244 -0.016282 -0.009506 0.000475 0.000333 2 C -0.054344 -0.044181 -0.000077 0.000419 -0.000296 -0.000075 3 C 0.395204 0.392447 0.000331 0.000120 0.000470 -0.016304 4 C -0.016304 -0.009486 0.000913 0.003246 -0.043416 0.395203 5 C -0.000075 0.000416 -0.054284 -0.044215 0.407739 -0.054343 6 C 0.000333 0.000120 0.395205 0.392445 -0.043426 0.000913 7 H 0.477492 -0.023494 -0.000069 -0.000004 -0.000006 -0.001579 8 H -0.023494 0.468316 -0.000004 -0.000001 -0.000007 0.000227 9 H -0.000069 -0.000004 0.477357 -0.023481 0.002370 0.001744 10 H -0.000004 -0.000001 -0.023481 0.468326 -0.002365 -0.000029 11 H -0.000006 -0.000007 0.002370 -0.002365 0.469636 0.002373 12 H -0.001579 0.000227 0.001744 -0.000029 0.002373 0.477490 13 H 0.000227 -0.000080 -0.000029 -0.000058 -0.002364 -0.023494 14 H 0.002373 -0.002364 -0.000006 -0.000007 0.000041 -0.000006 15 H 0.001744 -0.000029 -0.001577 0.000227 -0.000006 -0.000069 16 H -0.000029 -0.000058 0.000227 -0.000082 -0.000007 -0.000004 13 14 15 16 1 C 0.000120 -0.043426 0.395205 0.392445 2 C 0.000416 0.407739 -0.054283 -0.044215 3 C -0.009486 -0.043416 0.000913 0.003246 4 C 0.392447 0.000470 0.000331 0.000120 5 C -0.044182 -0.000296 -0.000077 0.000419 6 C 0.003244 0.000475 -0.016282 -0.009506 7 H 0.000227 0.002373 0.001744 -0.000029 8 H -0.000080 -0.002364 -0.000029 -0.000058 9 H -0.000029 -0.000006 -0.001577 0.000227 10 H -0.000058 -0.000007 0.000227 -0.000082 11 H -0.002364 0.000041 -0.000006 -0.000007 12 H -0.023494 -0.000006 -0.000069 -0.000004 13 H 0.468318 -0.000007 -0.000004 -0.000001 14 H -0.000007 0.469636 0.002370 -0.002365 15 H -0.000004 0.002370 0.477356 -0.023482 16 H -0.000001 -0.002365 -0.023482 0.468327 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219555 3 C -0.427178 4 C -0.427179 5 C -0.219555 6 C -0.427234 7 H 0.217618 8 H 0.214933 9 H 0.217662 10 H 0.214966 11 H 0.208789 12 H 0.217619 13 H 0.214932 14 H 0.208789 15 H 0.217664 16 H 0.214965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010766 3 C 0.005373 4 C 0.005372 5 C -0.010766 6 C 0.005394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= -0.0001 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= -0.0001 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= -0.0008 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.288300040167D+02 E-N=-9.960052219592D+02 KE= 2.312128586788D+02 1|1|UNPC-CHWS-280|FTS|RHF|3-21G|C6H10|HL3010|04-Dec-2012|0||# opt=qst2 freq hf/3-21g||Title Card Required||0,1|C,1.9686388848,-1.9590203639, -1.8683250534|C,1.6924293851,-0.6276722155,-2.112921977|C,1.7645967761 ,0.3235265919,-1.1136398762|C,0.2155379346,-0.2629505436,0.2412936514| C,-0.3195627061,-1.3894586777,-0.3530139144|C,0.4196757705,-2.54549206 9,-0.5133814454|H,2.5107026022,0.2154670785,-0.3483514777|H,1.48186636 04,1.3379692775,-1.3241316408|H,1.140571168,-2.8084274275,0.2383603944 |H,-0.0067017686,-3.3802689631,-1.0374867922|H,-1.1753368634,-1.254830 4088,-0.9918759476|H,0.9241154367,-0.3851722493,1.0394141686|H,-0.3663 756382,0.638214443,0.2924387637|H,1.094432174,-0.395413214,-2.97725639 06|H,2.7275041825,-2.2076236436,-1.14981248|H,1.8398367718,-2.68109000 5,-2.6527754828||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6028022|RM SD=8.651e-009|RMSF=4.230e-005|Dipole=0.0427019,-0.011046,0.0440372|Qua drupole=-1.3341275,1.8450638,-0.5109364,-1.3053157,2.9488968,1.2142036 |PG=C01 [X(C6H10)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 17:36:30 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\boat\boat_TS_QST2_2nd_opt_3-21G.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9686388848,-1.9590203639,-1.8683250534 C,0,1.6924293851,-0.6276722155,-2.112921977 C,0,1.7645967761,0.3235265919,-1.1136398762 C,0,0.2155379346,-0.2629505436,0.2412936514 C,0,-0.3195627061,-1.3894586777,-0.3530139144 C,0,0.4196757705,-2.545492069,-0.5133814454 H,0,2.5107026022,0.2154670785,-0.3483514777 H,0,1.4818663604,1.3379692775,-1.3241316408 H,0,1.140571168,-2.8084274275,0.2383603944 H,0,-0.0067017686,-3.3802689631,-1.0374867922 H,0,-1.1753368634,-1.2548304088,-0.9918759476 H,0,0.9241154367,-0.3851722493,1.0394141686 H,0,-0.3663756382,0.638214443,0.2924387637 H,0,1.094432174,-0.395413214,-2.9772563906 H,0,2.7275041825,-2.2076236436,-1.14981248 H,0,1.8398367718,-2.681090005,-2.6527754828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3852 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 118.8608 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 119.6458 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 91.3987 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 101.0357 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 114.6893 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3838 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 118.8368 calculate D2E/DX2 analytically ! ! A12 A(2,3,8) 119.6603 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 91.3827 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 101.0933 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.384 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 91.3822 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0938 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8371 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6599 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6689 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.385 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 91.3992 calculate D2E/DX2 analytically ! ! A27 A(1,6,10) 101.0352 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 118.8605 calculate D2E/DX2 analytically ! ! A29 A(5,6,10) 119.6462 calculate D2E/DX2 analytically ! ! A30 A(9,6,10) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7626 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -93.8977 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -34.4327 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 166.9071 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 175.9754 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 17.3152 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0022 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) -120.1379 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,10) 124.3655 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,5) 120.1426 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,9) 0.0025 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,10) -115.4941 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) -124.3609 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,9) 115.499 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,10) 0.0024 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.764 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 34.4034 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) -176.0545 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,4) 93.8949 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,7) -166.9377 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,8) -17.3956 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0022 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 120.1129 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.4006 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) -120.1083 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,12) 0.0024 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,13) 115.489 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 124.4051 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,12) -115.4842 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,13) 0.0023 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.762 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -93.8969 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -34.4051 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,11) 166.936 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.0531 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,11) 17.3942 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7647 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,9) 34.4309 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -175.9769 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) 93.8956 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,9) -166.9088 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,10) -17.3167 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 1.968639 -1.959020 -1.868325 2 6 0 1.692429 -0.627672 -2.112922 3 6 0 1.764597 0.323527 -1.113640 4 6 0 0.215538 -0.262951 0.241294 5 6 0 -0.319563 -1.389459 -0.353014 6 6 0 0.419676 -2.545492 -0.513381 7 1 0 2.510703 0.215467 -0.348351 8 1 0 1.481866 1.337969 -1.324132 9 1 0 1.140571 -2.808427 0.238360 10 1 0 -0.006702 -3.380269 -1.037487 11 1 0 -1.175337 -1.254830 -0.991876 12 1 0 0.924115 -0.385172 1.039414 13 1 0 -0.366376 0.638214 0.292439 14 1 0 1.094432 -0.395413 -2.977256 15 1 0 2.727504 -2.207624 -1.149812 16 1 0 1.839837 -2.681090 -2.652775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224982 2.802956 2.139949 0.000000 5 C 2.802933 2.779516 2.802961 1.381505 0.000000 6 C 2.139885 2.802939 3.224964 2.412717 1.381523 7 H 2.707868 2.119944 1.074252 2.417508 3.253646 8 H 3.376868 2.128444 1.073935 2.572370 3.409850 9 H 2.417708 3.254039 3.467917 2.708348 2.120186 10 H 2.571422 3.408870 4.106263 3.376736 2.128312 11 H 3.338956 3.142317 3.339049 2.106909 1.076392 12 H 3.467416 3.253665 2.417500 1.074252 2.119949 13 H 4.106924 3.409825 2.572378 1.073936 2.128440 14 H 2.106854 1.076392 2.106908 3.339022 3.142317 15 H 1.074216 2.120190 2.708361 3.467983 3.254059 16 H 1.073935 2.128308 3.376732 4.106261 3.408845 6 7 8 9 10 6 C 0.000000 7 H 3.467351 0.000000 8 H 4.106925 1.808497 0.000000 9 H 1.074216 3.371265 4.444150 0.000000 10 H 1.073935 4.443146 4.955782 1.808597 0.000000 11 H 2.106853 4.020297 3.727430 3.048044 2.425959 12 H 2.707880 2.191785 2.977692 2.561387 3.761721 13 H 3.376864 2.977735 2.553224 3.762068 4.248091 14 H 3.338984 3.047973 2.426426 4.020567 3.726200 15 H 2.417700 2.561389 3.762078 2.192338 2.977179 16 H 2.571430 3.761712 4.248091 2.977223 2.551022 11 12 13 14 15 11 H 0.000000 12 H 3.047974 0.000000 13 H 2.426417 1.808497 0.000000 14 H 3.135631 4.020293 3.727365 0.000000 15 H 4.020563 3.371387 4.444207 3.048046 0.000000 16 H 3.726134 4.443202 4.955748 2.425950 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069964 1.206321 0.178418 2 6 0 -1.389758 -0.000034 -0.414075 3 6 0 -1.069953 -1.206397 0.178350 4 6 0 1.069996 -1.206370 0.178314 5 6 0 1.389758 0.000023 -0.414075 6 6 0 1.069921 1.206347 0.178454 7 1 0 -1.095856 -1.280478 1.249731 8 1 0 -1.276583 -2.124164 -0.339669 9 1 0 1.096133 1.280891 1.249760 10 1 0 1.275482 2.123981 -0.340226 11 1 0 1.567815 0.000149 -1.475637 12 1 0 1.095928 -1.280497 1.249691 13 1 0 1.276641 -2.124110 -0.339749 14 1 0 -1.567816 0.000054 -1.475637 15 1 0 -1.096205 1.280911 1.249720 16 1 0 -1.275540 2.123926 -0.340306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300040167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\boat\boat_TS_QST2_2nd_opt_3-21G.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802219 A.U. after 1 cycles Convg = 0.2429D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.22D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 3.77D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.90D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 295 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342201 0.439272 -0.105841 -0.020012 -0.033006 0.081099 2 C 0.439272 5.282000 0.439221 -0.032994 -0.086042 -0.033006 3 C -0.105841 0.439221 5.342094 0.081185 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081185 5.342095 0.439221 -0.105841 5 C -0.033006 -0.086042 -0.032994 0.439221 5.282000 0.439271 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439271 5.342200 7 H 0.000913 -0.054344 0.395204 -0.016304 -0.000075 0.000333 8 H 0.003244 -0.044181 0.392447 -0.009486 0.000416 0.000120 9 H -0.016282 -0.000077 0.000331 0.000913 -0.054284 0.395205 10 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 11 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 12 H 0.000333 -0.000075 -0.016304 0.395203 -0.054343 0.000913 13 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 14 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 15 H 0.395205 -0.054283 0.000913 0.000331 -0.000077 -0.016282 16 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 7 8 9 10 11 12 1 C 0.000913 0.003244 -0.016282 -0.009506 0.000475 0.000333 2 C -0.054344 -0.044181 -0.000077 0.000419 -0.000296 -0.000075 3 C 0.395204 0.392447 0.000331 0.000120 0.000470 -0.016304 4 C -0.016304 -0.009486 0.000913 0.003246 -0.043416 0.395203 5 C -0.000075 0.000416 -0.054284 -0.044215 0.407739 -0.054343 6 C 0.000333 0.000120 0.395205 0.392445 -0.043426 0.000913 7 H 0.477492 -0.023494 -0.000069 -0.000004 -0.000006 -0.001579 8 H -0.023494 0.468316 -0.000004 -0.000001 -0.000007 0.000227 9 H -0.000069 -0.000004 0.477357 -0.023481 0.002370 0.001744 10 H -0.000004 -0.000001 -0.023481 0.468326 -0.002365 -0.000029 11 H -0.000006 -0.000007 0.002370 -0.002365 0.469636 0.002373 12 H -0.001579 0.000227 0.001744 -0.000029 0.002373 0.477490 13 H 0.000227 -0.000080 -0.000029 -0.000058 -0.002364 -0.023494 14 H 0.002373 -0.002364 -0.000006 -0.000007 0.000041 -0.000006 15 H 0.001744 -0.000029 -0.001577 0.000227 -0.000006 -0.000069 16 H -0.000029 -0.000058 0.000227 -0.000082 -0.000007 -0.000004 13 14 15 16 1 C 0.000120 -0.043426 0.395205 0.392445 2 C 0.000416 0.407739 -0.054283 -0.044215 3 C -0.009486 -0.043416 0.000913 0.003246 4 C 0.392447 0.000470 0.000331 0.000120 5 C -0.044182 -0.000296 -0.000077 0.000419 6 C 0.003244 0.000475 -0.016282 -0.009506 7 H 0.000227 0.002373 0.001744 -0.000029 8 H -0.000080 -0.002364 -0.000029 -0.000058 9 H -0.000029 -0.000006 -0.001577 0.000227 10 H -0.000058 -0.000007 0.000227 -0.000082 11 H -0.002364 0.000041 -0.000006 -0.000007 12 H -0.023494 -0.000006 -0.000069 -0.000004 13 H 0.468318 -0.000007 -0.000004 -0.000001 14 H -0.000007 0.469636 0.002370 -0.002365 15 H -0.000004 0.002370 0.477356 -0.023482 16 H -0.000001 -0.002365 -0.023482 0.468327 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219555 3 C -0.427178 4 C -0.427179 5 C -0.219555 6 C -0.427234 7 H 0.217618 8 H 0.214933 9 H 0.217662 10 H 0.214966 11 H 0.208789 12 H 0.217619 13 H 0.214932 14 H 0.208789 15 H 0.217664 16 H 0.214965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010766 3 C 0.005373 4 C 0.005372 5 C -0.010766 6 C 0.005394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064219 2 C -0.168811 3 C 0.064387 4 C 0.064381 5 C -0.168811 6 C 0.064226 7 H 0.003654 8 H 0.004919 9 H 0.003730 10 H 0.004968 11 H 0.022934 12 H 0.003655 13 H 0.004917 14 H 0.022934 15 H 0.003732 16 H 0.004966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072917 2 C -0.145877 3 C 0.072960 4 C 0.072953 5 C -0.145877 6 C 0.072924 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= -0.0001 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= -0.0001 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= -0.0008 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.288300040167D+02 E-N=-9.960052218548D+02 KE= 2.312128586415D+02 Exact polarizability: 63.747 0.000 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 0.000 74.161 0.000 0.002 47.592 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 --- -840.2307 -1.5390 -0.0011 -0.0008 -0.0003 4.2800 Low frequencies --- 7.9264 155.3833 382.0898 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2307 155.3833 382.0898 Red. masses -- 8.4472 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6112 0.0000 0.0604 Raman Activ -- 27.0432 0.1945 42.0998 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 9 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 10 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 11 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 13 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 14 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2679 442.0234 459.4198 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1914 0.0036 Raman Activ -- 21.0871 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 7 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 8 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 9 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 10 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 11 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 12 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 13 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 14 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 15 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8666 494.3169 858.5561 Red. masses -- 1.7178 1.8143 1.4367 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7788 0.0418 0.1418 Raman Activ -- 0.6400 8.2099 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.02 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 4 6 -0.01 0.09 0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.02 7 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.20 0.07 0.00 8 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.39 -0.03 0.13 9 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 10 1 0.03 0.04 0.28 0.01 0.03 0.25 0.37 0.03 0.13 11 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.20 0.07 0.00 13 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.39 -0.03 0.13 14 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 15 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.22 -0.08 -0.01 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.37 0.03 0.13 10 11 12 A A A Frequencies -- 865.3393 872.1710 886.1064 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7657 71.8093 7.4854 Raman Activ -- 1.1293 6.2376 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 8 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 9 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 10 1 0.30 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 11 1 0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 12 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 13 1 -0.28 -0.06 0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 14 1 -0.01 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 16 1 -0.30 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2129 1085.1640 1105.7645 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6382 Raman Activ -- 0.7754 3.8300 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 7 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 8 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 9 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 10 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 11 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 13 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2432 1131.0115 1160.6377 Red. masses -- 1.0766 1.9143 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3791 0.1532 Raman Activ -- 0.0001 0.1120 19.3109 Depolar (P) -- 0.7396 0.7500 0.3199 Depolar (U) -- 0.8503 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 3 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 4 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 6 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 7 1 -0.25 0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 8 1 0.19 -0.17 0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 9 1 -0.25 0.25 0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 10 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 11 1 0.00 0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 12 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 14 1 0.00 0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 15 1 0.25 0.25 0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5308 1188.1439 1198.1492 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5843 0.0000 0.0002 Raman Activ -- 2.9821 5.4062 6.9301 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 2 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 5 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 7 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 8 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 9 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 10 1 0.35 -0.07 0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 11 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 12 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 13 1 0.35 0.07 0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 14 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 15 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 16 1 0.35 0.07 -0.02 0.03 0.05 0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4629 1396.2895 1403.0643 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4089 3.5277 2.1033 Raman Activ -- 3.2365 7.0405 2.6148 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 8 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 9 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 10 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 11 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 14 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6453 1423.3218 1582.8897 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4146 Raman Activ -- 9.9328 8.8688 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 7 1 -0.20 0.39 -0.06 -0.02 0.20 -0.05 -0.01 -0.15 -0.03 8 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 9 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 10 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 11 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 12 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6858 1671.4119 1686.9532 Red. masses -- 1.1986 1.2689 1.4804 Frc consts -- 1.8072 2.0885 2.4822 IR Inten -- 0.0000 0.5768 0.7167 Raman Activ -- 9.3524 3.5417 22.4231 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 7 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.07 -0.22 -0.03 8 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.03 0.16 9 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.42 0.07 10 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.05 -0.12 -0.36 11 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 12 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.07 -0.22 -0.03 13 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.03 0.16 14 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 15 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.42 0.07 16 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.05 -0.12 -0.36 31 32 33 A A A Frequencies -- 1687.1580 1747.3208 3301.9250 Red. masses -- 1.2575 2.8504 1.0714 Frc consts -- 2.1089 5.1274 6.8821 IR Inten -- 7.8251 0.0000 0.4905 Raman Activ -- 11.5465 22.2107 20.8956 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.00 2 6 -0.02 0.03 -0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 -0.08 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.03 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.09 0.40 0.07 -0.02 -0.30 -0.07 0.00 0.01 -0.20 8 1 0.00 0.17 -0.39 -0.01 0.00 0.20 0.05 0.22 0.13 9 1 -0.04 -0.22 0.05 0.01 0.30 -0.07 0.00 0.01 0.17 10 1 0.03 -0.13 -0.25 0.01 0.00 0.20 0.04 0.20 -0.12 11 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 12 1 -0.09 0.40 0.07 -0.02 0.30 0.07 0.00 -0.01 0.20 13 1 0.00 0.17 -0.39 -0.01 0.00 -0.20 0.05 -0.22 -0.13 14 1 0.00 -0.06 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 15 1 0.04 -0.22 0.05 0.01 -0.30 0.07 0.00 -0.01 -0.17 16 1 -0.03 -0.13 -0.25 0.01 0.00 -0.20 0.04 -0.20 0.12 34 35 36 A A A Frequencies -- 3302.9211 3307.1616 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9344 IR Inten -- 0.0140 27.3917 30.9777 Raman Activ -- 26.9809 77.9648 2.0188 Depolar (P) -- 0.7500 0.6978 0.7500 Depolar (U) -- 0.8571 0.8220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 8 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 9 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 10 1 0.05 0.27 -0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 11 1 0.00 0.00 0.03 -0.11 0.00 0.64 0.07 0.00 -0.40 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 13 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 14 1 0.00 0.00 -0.03 0.11 0.00 0.64 0.07 0.00 0.40 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 16 1 0.05 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 37 38 39 A A A Frequencies -- 3317.5530 3324.6720 3379.8083 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5047 IR Inten -- 30.9438 1.1425 0.0012 Raman Activ -- 0.3293 361.5446 23.4655 Depolar (P) -- 0.5969 0.0783 0.7500 Depolar (U) -- 0.7476 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 8 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.35 0.19 9 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.02 0.30 10 1 0.06 0.29 -0.17 0.06 0.27 -0.16 -0.07 -0.33 0.18 11 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 12 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 0.03 -0.31 13 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.35 -0.19 14 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 16 1 -0.06 0.29 -0.17 -0.06 0.27 -0.16 -0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3383.9031 3396.8669 3403.6913 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5663 12.5507 40.0640 Raman Activ -- 36.0276 91.9677 97.7907 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 8 1 0.07 0.32 0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 9 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 10 1 0.07 0.33 -0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 11 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 12 1 0.00 0.03 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 13 1 0.07 -0.32 -0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 14 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 16 1 0.07 -0.33 0.19 0.07 -0.31 0.17 -0.06 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96626 480.14653 758.21120 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.86 1274.91 1411.74 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.95 2018.69 2039.67 2047.84 2277.42 2301.59 2404.79 2427.15 2427.44 2514.00 4750.73 4752.16 4758.26 4760.86 4773.21 4783.46 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.559 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257901D-56 -56.588547 -130.299945 Total V=0 0.185157D+14 13.267540 30.549640 Vib (Bot) 0.647596D-69 -69.188696 -159.312860 Vib (Bot) 1 0.130290D+01 0.114911 0.264592 Vib (Bot) 2 0.472509D+00 -0.325590 -0.749698 Vib (Bot) 3 0.452482D+00 -0.344399 -0.793008 Vib (Bot) 4 0.390460D+00 -0.408424 -0.940430 Vib (Bot) 5 0.370401D+00 -0.431328 -0.993168 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994510 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096140 Vib (V=0) 0.464934D+01 0.667391 1.536725 Vib (V=0) 1 0.189554D+01 0.277734 0.639506 Vib (V=0) 2 0.118794D+01 0.074795 0.172223 Vib (V=0) 3 0.117434D+01 0.069795 0.160710 Vib (V=0) 4 0.113440D+01 0.054765 0.126101 Vib (V=0) 5 0.112225D+01 0.050090 0.115337 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100759 0.000060594 -0.000037841 2 6 0.000125480 -0.000011473 0.000008359 3 6 0.000020222 -0.000041645 -0.000026553 4 6 -0.000008865 -0.000052583 -0.000001326 5 6 0.000006192 -0.000056280 0.000112813 6 6 -0.000053806 0.000078286 -0.000078683 7 1 0.000000573 0.000006172 0.000001919 8 1 -0.000029100 -0.000015777 -0.000023131 9 1 0.000012795 0.000007374 0.000012778 10 1 -0.000034761 -0.000005069 0.000043061 11 1 0.000054441 0.000018316 -0.000021975 12 1 -0.000000599 0.000005299 0.000002904 13 1 -0.000013366 -0.000009781 -0.000036372 14 1 -0.000030048 -0.000013630 0.000051932 15 1 0.000008101 0.000006003 0.000017056 16 1 0.000043499 0.000024194 -0.000024944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125480 RMS 0.000042299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095269 RMS 0.000024690 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07807 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10158 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38607 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57758 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 -0.55523 0.55502 -0.15006 -0.15006 0.15005 R5 D4 D41 D34 D20 1 0.15005 0.11755 -0.11755 -0.11739 0.11738 Angle between quadratic step and forces= 53.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040124 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R2 4.04380 0.00004 0.00000 0.00019 0.00019 4.04398 R3 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61067 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.07451 0.00000 0.00000 -0.00013 -0.00013 2.07439 A3 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A4 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A5 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A6 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A8 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A9 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A10 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A11 2.07409 0.00001 0.00000 0.00029 0.00029 2.07439 A12 2.08847 -0.00002 0.00000 -0.00037 -0.00037 2.08810 A13 1.59493 0.00000 0.00000 0.00020 0.00020 1.59512 A14 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A17 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 A18 1.76442 0.00000 0.00000 -0.00036 -0.00036 1.76406 A19 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A20 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A23 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A24 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59522 0.00000 0.00000 -0.00009 -0.00009 1.59512 A27 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D2 -1.63882 0.00001 0.00000 0.00082 0.00082 -1.63801 D3 -0.60096 -0.00001 0.00000 -0.00003 -0.00003 -0.60100 D4 2.91308 0.00002 0.00000 0.00096 0.00096 2.91404 D5 3.07135 0.00002 0.00000 0.00059 0.00059 3.07194 D6 0.30221 0.00005 0.00000 0.00158 0.00158 0.30379 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D9 2.17059 0.00000 0.00000 0.00011 0.00011 2.17070 D10 2.09688 -0.00001 0.00000 -0.00019 -0.00019 2.09669 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D12 -2.01575 -0.00001 0.00000 -0.00004 -0.00004 -2.01580 D13 -2.17051 0.00000 0.00000 -0.00019 -0.00019 -2.17070 D14 2.01584 0.00001 0.00000 -0.00004 -0.00004 2.01580 D15 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D16 -1.13035 0.00002 0.00000 0.00020 0.00020 -1.13015 D17 0.60045 0.00002 0.00000 0.00054 0.00054 0.60100 D18 -3.07273 0.00003 0.00000 0.00079 0.00079 -3.07194 D19 1.63877 -0.00001 0.00000 -0.00077 -0.00077 1.63800 D20 -2.91361 -0.00001 0.00000 -0.00042 -0.00042 -2.91404 D21 -0.30361 0.00000 0.00000 -0.00018 -0.00018 -0.30379 D22 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D23 2.09637 0.00001 0.00000 0.00032 0.00032 2.09669 D24 -2.17120 0.00002 0.00000 0.00050 0.00050 -2.17070 D25 -2.09628 -0.00002 0.00000 -0.00040 -0.00040 -2.09669 D26 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D27 2.01566 0.00001 0.00000 0.00013 0.00013 2.01580 D28 2.17128 -0.00002 0.00000 -0.00058 -0.00058 2.17070 D29 -2.01558 -0.00001 0.00000 -0.00022 -0.00022 -2.01580 D30 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D31 1.13031 -0.00002 0.00000 -0.00016 -0.00016 1.13015 D32 -1.63881 0.00001 0.00000 0.00081 0.00081 -1.63800 D33 -0.60048 -0.00002 0.00000 -0.00051 -0.00051 -0.60100 D34 2.91358 0.00001 0.00000 0.00045 0.00045 2.91404 D35 3.07271 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D36 0.30359 0.00000 0.00000 0.00020 0.00020 0.30379 D37 -1.13036 0.00002 0.00000 0.00021 0.00021 -1.13015 D38 0.60093 0.00001 0.00000 0.00006 0.00006 0.60100 D39 -3.07138 -0.00002 0.00000 -0.00057 -0.00057 -3.07194 D40 1.63879 -0.00001 0.00000 -0.00078 -0.00078 1.63801 D41 -2.91311 -0.00002 0.00000 -0.00093 -0.00093 -2.91404 D42 -0.30223 -0.00005 0.00000 -0.00156 -0.00156 -0.30379 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.717900D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3852 -DE/DX = 0.0 ! ! A2 A(2,1,15) 118.8608 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.6458 -DE/DX = 0.0 ! ! A4 A(6,1,15) 91.3987 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.0357 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.6893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.4633 -DE/DX = 0.0 ! ! A9 A(3,2,14) 117.4699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3838 -DE/DX = 0.0 ! ! A11 A(2,3,7) 118.8368 -DE/DX = 0.0 ! ! A12 A(2,3,8) 119.6603 -DE/DX = 0.0 ! ! A13 A(4,3,7) 91.3827 -DE/DX = 0.0 ! ! A14 A(4,3,8) 101.0933 -DE/DX = 0.0 ! ! A15 A(7,3,8) 114.6765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.384 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3822 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0938 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8371 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6599 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 -DE/DX = 0.0 ! ! A23 A(4,5,11) 117.4699 -DE/DX = 0.0 ! ! A24 A(6,5,11) 117.4633 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.385 -DE/DX = 0.0 ! ! A26 A(1,6,9) 91.3992 -DE/DX = 0.0 ! ! A27 A(1,6,10) 101.0352 -DE/DX = 0.0 ! ! A28 A(5,6,9) 118.8605 -DE/DX = 0.0 ! ! A29 A(5,6,10) 119.6462 -DE/DX = 0.0 ! ! A30 A(9,6,10) 114.6894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7626 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -93.8977 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -34.4327 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 166.9071 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 175.9754 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 17.3152 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0022 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) -120.1379 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) 124.3655 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) 120.1426 -DE/DX = 0.0 ! ! D11 D(15,1,6,9) 0.0025 -DE/DX = 0.0 ! ! D12 D(15,1,6,10) -115.4941 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -124.3609 -DE/DX = 0.0 ! ! D14 D(16,1,6,9) 115.499 -DE/DX = 0.0 ! ! D15 D(16,1,6,10) 0.0024 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.764 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 34.4034 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -176.0545 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 93.8949 -DE/DX = 0.0 ! ! D20 D(14,2,3,7) -166.9377 -DE/DX = 0.0 ! ! D21 D(14,2,3,8) -17.3956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0022 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 120.1129 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.4006 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -120.1083 -DE/DX = 0.0 ! ! D26 D(7,3,4,12) 0.0024 -DE/DX = 0.0 ! ! D27 D(7,3,4,13) 115.489 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 124.4051 -DE/DX = 0.0 ! ! D29 D(8,3,4,12) -115.4842 -DE/DX = 0.0 ! ! D30 D(8,3,4,13) 0.0023 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.762 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -93.8969 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.4051 -DE/DX = 0.0 ! ! D34 D(12,4,5,11) 166.936 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0531 -DE/DX = 0.0 ! ! D36 D(13,4,5,11) 17.3942 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7647 -DE/DX = 0.0 ! ! D38 D(4,5,6,9) 34.4309 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -175.9769 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) 93.8956 -DE/DX = 0.0 ! ! D41 D(11,5,6,9) -166.9088 -DE/DX = 0.0 ! ! D42 D(11,5,6,10) -17.3167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-280|Freq|RHF|3-21G|C6H10|HL3010|04-Dec-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.9686388848,-1.9590203639,-1.8683250534|C,1.6924293851,-0 .6276722155,-2.112921977|C,1.7645967761,0.3235265919,-1.1136398762|C,0 .2155379346,-0.2629505436,0.2412936514|C,-0.3195627061,-1.3894586777,- 0.3530139144|C,0.4196757705,-2.545492069,-0.5133814454|H,2.5107026022, 0.2154670785,-0.3483514777|H,1.4818663604,1.3379692775,-1.3241316408|H ,1.140571168,-2.8084274275,0.2383603944|H,-0.0067017686,-3.3802689631, -1.0374867922|H,-1.1753368634,-1.2548304088,-0.9918759476|H,0.92411543 67,-0.3851722493,1.0394141686|H,-0.3663756382,0.638214443,0.2924387637 |H,1.094432174,-0.395413214,-2.9772563906|H,2.7275041825,-2.2076236436 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 17:36:41 2012.