Entering Link 1 = C:\G09W\l1.exe PID= 1232. 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 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\maw210\Desktop\1.PhysComp\Day 3\Boat\boat_ts_opt2_qst2_maw .chk ---------------------------------- # opt=(qst2,noeigen) freq hf/3-21g ---------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ---------------- boat_ts_opt1_maw ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.1409 -2.78865 0.13007 C 1.13387 -1.54217 -0.34376 C 0.59393 -0.33998 0.38138 C -0.52667 0.08432 -0.59882 C -0.36487 -0.9747 -1.65473 C -1.29413 -1.86668 -1.99988 H 1.54004 -3.61931 -0.44606 H 1.53517 -1.3532 -1.34147 H 0.60542 -1.00117 -2.15473 H -2.27525 -1.88083 -1.52866 H -1.11475 -2.61413 -2.76824 H 0.75038 -3.02643 1.1179 H 1.34172 0.45673 0.50556 H 0.21701 -0.57703 1.38501 H -1.52264 0.08166 -0.13669 H -0.36024 1.10114 -0.98316 ---------------- boat_ts_opt2_maw ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.51298 0.07913 -0.58684 C -0.35118 -0.97989 -1.64275 C -1.28044 -1.87186 -1.9879 C 1.15459 -2.79384 0.14205 C 1.14757 -1.54736 -0.33178 C 0.60762 -0.34516 0.39336 H -0.34654 1.09596 -0.97118 H 0.61912 -1.00636 -2.14275 H 1.54886 -1.35839 -1.32949 H 0.23071 -0.58221 1.39699 H 1.35542 0.45154 0.51754 H -1.50895 0.07647 -0.1247 H -1.10106 -2.61931 -2.75626 H -2.26156 -1.88602 -1.51668 H 0.76407 -3.03162 1.12988 H 1.55373 -3.6245 -0.43408 Iteration 1 RMS(Cart)= 0.09414999 RMS(Int)= 0.90978180 Iteration 2 RMS(Cart)= 0.05295277 RMS(Int)= 0.90412855 Iteration 3 RMS(Cart)= 0.04844781 RMS(Int)= 0.90233097 Iteration 4 RMS(Cart)= 0.04408542 RMS(Int)= 0.90316768 Iteration 5 RMS(Cart)= 0.03917243 RMS(Int)= 0.90597066 Iteration 6 RMS(Cart)= 0.03515135 RMS(Int)= 0.91013318 Iteration 7 RMS(Cart)= 0.03333557 RMS(Int)= 0.91347680 Iteration 8 RMS(Cart)= 0.01775509 RMS(Int)= 0.91573725 Iteration 9 RMS(Cart)= 0.00219752 RMS(Int)= 0.91663951 Iteration 10 RMS(Cart)= 0.00094191 RMS(Int)= 0.91698659 Iteration 11 RMS(Cart)= 0.00046749 RMS(Int)= 0.91712553 Iteration 12 RMS(Cart)= 0.00026184 RMS(Int)= 0.91718492 Iteration 13 RMS(Cart)= 0.00015791 RMS(Int)= 0.91721245 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722633 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723388 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723823 Iteration 17 RMS(Cart)= 0.00002511 RMS(Int)= 0.91724084 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724244 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724344 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724407 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724447 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724472 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724489 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724499 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724505 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724509 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724512 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724514 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724516 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724516 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 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 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 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 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 2.1270 2.1216 -0.0781 -0.0054 0.0693 19 2.1232 2.0947 -0.0752 -0.0286 0.3799 20 1.7109 1.7311 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1867 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 1.9707 2.0942 0.0781 0.1234 1.5796 28 1.9729 2.0675 0.0752 0.0947 1.2593 29 1.9446 1.8975 -0.1168 -0.0471 0.4028 30 1.9708 2.0451 -0.0079 0.0743 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 0.9548 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 3.1340 -2.7351 -2.6396 -5.8691 2.2234 50 0.0068 0.4111 0.5018 0.4043 0.8058 51 -0.0125 0.0763 -0.0088 0.0888 52 -3.1398 -3.0608 3.1326 0.0790 0.0252 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 -2.1311 -2.1061 0.0219 0.0251 1.1444 57 2.1444 2.1080 -0.0249 -0.0365 1.4612 58 0.0000 0.0000 0.0000 0.0000 59 2.0076 2.0691 0.0469 0.0615 1.3131 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0249 0.0365 1.4612 62 -2.0698 -1.9004 0.1746 0.1694 0.9701 63 2.1453 2.5241 -2.6396 0.3788 -0.1435 64 0.0301 0.1264 -0.0088 0.0963 65 1.0579 1.2367 0.1744 0.1788 1.0252 66 -1.0103 -0.6221 0.5018 0.3882 0.7737 67 -3.1255 -3.0198 3.1326 0.1057 0.0337 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 0.0151 -0.6867 71 2.0873 2.0723 0.0219 -0.0151 -0.6867 72 -2.0945 -2.1608 -0.0249 -0.0662 2.6538 73 0.0000 0.0000 0.0000 0.0000 74 -2.1013 -2.0502 0.0469 0.0512 1.0916 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1608 0.0249 0.0662 2.6538 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 -1.7205 -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 -0.5018 -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(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5481 3.3639 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1888 60.9891 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5588 121.869 112.9146 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0154 121.6515 113.0371 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1869 98.0287 111.4174 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0492 112.0108 112.9205 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8587 116.4789 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3536 125.2859 125.2859 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3646 118.9808 115.7287 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2813 115.7287 118.9808 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0197 100.0 60.9891 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9868 112.9146 121.869 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7211 111.4174 98.0287 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1778 112.9205 112.0108 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7913 106.6559 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0197 100.0 60.9891 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1778 112.9205 112.0108 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7211 111.4174 98.0287 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9868 112.9146 121.869 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7913 106.6559 116.4789 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3536 125.2859 125.2859 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2813 115.7287 118.9808 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3646 118.9808 115.7287 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1888 60.9891 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0492 112.0108 112.9205 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1869 98.0287 111.4174 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0154 121.6515 113.0371 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5588 121.869 112.9146 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8587 116.4789 106.6559 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4764 98.58 118.5884 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2627 -80.5971 -60.6125 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7091 179.5641 -122.9156 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5518 0.387 57.8835 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3698 -0.7187 -1.7239 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3692 -179.8958 179.0751 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5522 -115.0264 -120.3968 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6688 122.1059 119.5944 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6688 -122.1059 -119.5944 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.779 122.8677 120.0088 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5522 115.0264 120.3968 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.779 -122.8677 -120.0088 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.883 -118.5884 -98.58 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6196 122.9156 -179.5641 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2418 1.7239 0.7187 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8562 60.6125 80.5971 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6412 -57.8835 -0.387 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.019 -179.0751 179.8958 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4656 120.3968 115.0264 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7321 -119.5944 -122.1059 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7321 119.5944 122.1059 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8024 -120.0088 -122.8677 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4656 -120.3968 -115.0264 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8024 120.0088 122.8677 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.883 118.5884 98.58 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8562 -60.6125 -80.5971 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2418 -1.7239 -0.7187 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.019 179.0751 -179.8958 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6196 -122.9156 179.5641 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6412 57.8835 0.387 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4764 -98.58 -118.5884 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3698 0.7187 1.7239 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7091 -179.5641 122.9156 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2627 80.5971 60.6125 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3692 179.8958 -179.0751 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5518 -0.387 -57.8835 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760958 -2.792470 -0.138979 2 6 0 1.104857 -1.431839 -0.324136 3 6 0 0.950838 -0.404801 0.647043 4 6 0 -0.813028 0.263052 -0.895832 5 6 0 -0.337690 -0.885647 -1.585950 6 6 0 -1.030804 -2.114055 -1.706256 7 1 0 1.222242 -3.585311 -0.733854 8 1 0 1.518627 -1.146164 -1.293342 9 1 0 0.644251 -0.815098 -2.058170 10 1 0 -1.982150 -2.258292 -1.187311 11 1 0 -0.822217 -2.811218 -2.522167 12 1 0 0.273651 -3.112407 0.785867 13 1 0 1.685798 0.402101 0.710284 14 1 0 0.648691 -0.686073 1.659348 15 1 0 -1.838081 0.255494 -0.515863 16 1 0 -0.586074 1.262300 -1.276950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415580 0.000000 3 C 2.520883 1.421872 0.000000 4 C 3.519442 2.622551 2.436742 0.000000 5 C 2.633766 1.992847 2.622551 1.421872 0.000000 6 C 2.475281 2.633766 3.519442 2.520883 1.415580 7 H 1.093277 2.195243 3.477957 4.356427 3.232281 8 H 2.148707 1.091868 2.153392 2.753274 1.897209 9 H 2.758063 1.897209 2.753274 2.153392 1.091868 10 H 2.984793 3.310243 3.924628 2.794456 2.178834 11 H 2.861185 3.232281 4.356427 3.477957 2.195243 12 H 1.093237 2.178834 2.794456 3.924628 3.310243 13 H 3.432472 2.184229 1.093277 2.973731 3.320465 14 H 2.771912 2.167594 1.093237 3.092961 3.397755 15 H 4.023323 3.397755 3.092961 1.093237 2.167594 16 H 4.421610 3.320465 2.973731 1.093277 2.184229 6 7 8 9 10 6 C 0.000000 7 H 2.861185 0.000000 8 H 2.758063 2.519983 0.000000 9 H 2.148707 3.124414 1.207932 0.000000 10 H 1.093237 3.497818 3.674713 3.120767 0.000000 11 H 1.093277 2.824375 3.124414 2.519983 1.852840 12 H 2.984793 1.852840 3.120767 3.674713 3.116341 13 H 4.421610 4.266131 2.537635 3.198552 4.912474 14 H 4.023323 3.802888 3.112371 3.719759 4.182902 15 H 2.771912 4.915779 3.719759 3.112371 2.605901 16 H 3.432472 5.202336 3.198552 2.537635 3.788355 11 12 13 14 15 11 H 0.000000 12 H 3.497818 0.000000 13 H 5.202336 3.788355 0.000000 14 H 4.915779 2.605901 1.777761 0.000000 15 H 3.802888 4.182902 3.733986 3.435422 0.000000 16 H 4.266131 4.912474 3.138542 3.733986 1.777761 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718777 1.047250 1.237640 2 6 0 -0.373630 0.179881 0.996424 3 6 0 -0.373630 -1.224561 1.218371 4 6 0 -0.373630 -1.224561 -1.218371 5 6 0 -0.373630 0.179881 -0.996424 6 6 0 0.718777 1.047250 -1.237640 7 1 0 0.572665 2.116568 1.412188 8 1 0 -1.290381 0.624539 0.603966 9 1 0 -1.290381 0.624539 -0.603966 10 1 0 1.680895 0.638890 -1.558171 11 1 0 0.572665 2.116568 -1.412188 12 1 0 1.680895 0.638890 1.558171 13 1 0 -1.281579 -1.722309 1.569271 14 1 0 0.489291 -1.673110 1.717711 15 1 0 0.489291 -1.673110 -1.717711 16 1 0 -1.281579 -1.722309 -1.569271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846223 3.7901306 2.3165025 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.5298671968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.411343666 A.U. after 13 cycles Convg = 0.5728D-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 -0.66476 -0.60733 -0.60326 Alpha occ. eigenvalues -- -0.56701 -0.54277 -0.53081 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44000 -0.26580 -0.25407 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 2.31765 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271478 0.495544 -0.070691 -0.003619 -0.056318 -0.005841 2 C 0.495544 5.861706 0.432480 -0.054435 -0.506710 -0.056318 3 C -0.070691 0.432480 5.249202 0.074921 -0.054435 -0.003619 4 C -0.003619 -0.054435 0.074921 5.249202 0.432480 -0.070691 5 C -0.056318 -0.506710 -0.054435 0.432480 5.861706 0.495544 6 C -0.005841 -0.056318 -0.003619 -0.070691 0.495544 5.271478 7 H 0.389419 -0.047059 0.001757 -0.000027 0.000843 -0.000666 8 H -0.045456 0.423717 -0.045109 0.003004 -0.054357 0.001735 9 H 0.001735 -0.054357 0.003004 -0.045109 0.423717 -0.045456 10 H -0.000914 0.000987 0.000133 0.000592 -0.051649 0.393141 11 H -0.000666 0.000843 -0.000027 0.001757 -0.047059 0.389419 12 H 0.393141 -0.051649 0.000592 0.000133 0.000987 -0.000914 13 H 0.002010 -0.047769 0.387872 -0.001748 0.000581 -0.000011 14 H -0.000226 -0.052841 0.391250 -0.000160 0.001133 0.000104 15 H 0.000104 0.001133 -0.000160 0.391250 -0.052841 -0.000226 16 H -0.000011 0.000581 -0.001748 0.387872 -0.047769 0.002010 7 8 9 10 11 12 1 C 0.389419 -0.045456 0.001735 -0.000914 -0.000666 0.393141 2 C -0.047059 0.423717 -0.054357 0.000987 0.000843 -0.051649 3 C 0.001757 -0.045109 0.003004 0.000133 -0.000027 0.000592 4 C -0.000027 0.003004 -0.045109 0.000592 0.001757 0.000133 5 C 0.000843 -0.054357 0.423717 -0.051649 -0.047059 0.000987 6 C -0.000666 0.001735 -0.045456 0.393141 0.389419 -0.000914 7 H 0.463165 -0.000758 0.000117 0.000005 -0.000069 -0.022380 8 H -0.000758 0.505347 -0.030571 -0.000097 0.000117 0.001980 9 H 0.000117 -0.030571 0.505347 0.001980 -0.000758 -0.000097 10 H 0.000005 -0.000097 0.001980 0.466336 -0.022380 -0.000165 11 H -0.000069 0.000117 -0.000758 -0.022380 0.463165 0.000005 12 H -0.022380 0.001980 -0.000097 -0.000165 0.000005 0.466336 13 H -0.000049 -0.002141 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002256 -0.000117 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000117 0.002256 0.001589 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002141 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002010 -0.000226 0.000104 -0.000011 2 C -0.047769 -0.052841 0.001133 0.000581 3 C 0.387872 0.391250 -0.000160 -0.001748 4 C -0.001748 -0.000160 0.391250 0.387872 5 C 0.000581 0.001133 -0.052841 -0.047769 6 C -0.000011 0.000104 -0.000226 0.002010 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002141 0.002256 -0.000117 0.000156 9 H 0.000156 -0.000117 0.002256 -0.002141 10 H 0.000001 -0.000015 0.001589 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001589 -0.000015 0.000001 13 H 0.482604 -0.032469 0.000011 -0.000108 14 H -0.032469 0.486138 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486138 -0.032469 16 H -0.000108 0.000011 -0.032469 0.482604 Mulliken atomic charges: 1 1 C -0.369687 2 C -0.345853 3 C -0.365421 4 C -0.365421 5 C -0.345853 6 C -0.369687 7 H 0.215674 8 H 0.240294 9 H 0.240294 10 H 0.210465 11 H 0.215674 12 H 0.210465 13 H 0.211071 14 H 0.203456 15 H 0.203456 16 H 0.211071 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056452 2 C -0.105559 3 C 0.049107 4 C 0.049107 5 C -0.105559 6 C 0.056452 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1816 Y= 0.4969 Z= 0.0000 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7778 YY= -37.4053 ZZ= -42.7649 XY= 0.2103 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2049 YY= 1.5774 ZZ= -3.7823 XY= 0.2103 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2802 YYY= 6.6046 ZZZ= 0.0000 XYY= -0.6072 XXY= -1.1463 XXZ= 0.0000 XZZ= 4.6363 YZZ= -5.6262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.3010 YYYY= -291.6454 ZZZZ= -426.9687 XXXY= -48.7130 XXXZ= 0.0000 YYYX= -46.4680 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1283 XXZZ= -82.8204 YYZZ= -100.7299 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3499 N-N= 2.265298671968D+02 E-N=-9.907045759707D+02 KE= 2.308285042429D+02 Symmetry A' KE= 1.149076121418D+02 Symmetry A" KE= 1.159208921011D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025258190 0.047404746 0.011677304 2 6 0.103431206 -0.073238666 0.109130032 3 6 0.008248990 -0.025316587 -0.006834881 4 6 -0.004175601 -0.020612262 -0.017702825 5 6 -0.134054804 0.016680709 -0.098601947 6 6 0.006894278 0.054357878 -0.004385839 7 1 -0.014013659 0.014377421 -0.001618764 8 1 0.043917320 -0.024014178 0.060025510 9 1 -0.066657297 0.017852711 -0.036695490 10 1 0.013390493 0.003281899 -0.004688015 11 1 0.007860616 0.006095160 0.017514937 12 1 0.004957405 0.006474921 -0.012064543 13 1 -0.016571960 -0.000800248 -0.017729571 14 1 -0.009711878 0.000015984 -0.015300761 15 1 0.014497612 -0.009150460 0.005875582 16 1 0.016729089 -0.013409031 0.011399273 ------------------------------------------------------------------- Cartesian Forces: Max 0.134054804 RMS 0.040513783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112895298 RMS 0.036755194 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: D29 D14 D30 D26 D11 1 0.23035 0.22309 0.22216 0.22216 0.22134 D15 D12 D27 D28 D23 1 0.22134 0.21960 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 0.00412 -0.00412 0.03457 0.01841 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05476 0.05476 -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 -0.00412 0.00412 0.07081 0.03857 9 R9 -0.00303 0.00303 0.00211 0.04860 10 R10 -0.05476 0.05476 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 -0.01400 0.01400 0.00000 0.08234 19 A3 -0.01327 0.01327 0.00076 0.08391 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00572 0.00572 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 0.03649 -0.03649 0.00000 0.17475 28 A12 0.03441 -0.03441 0.06570 0.21943 29 A13 -0.03827 0.03827 0.00164 0.34434 30 A14 0.00306 -0.00306 0.00000 0.34437 31 A15 0.03172 -0.03172 -0.01411 0.34437 32 A16 -0.11334 0.11334 0.00000 0.34437 33 A17 0.00306 -0.00306 0.00100 0.34440 34 A18 -0.03827 0.03827 0.00000 0.34441 35 A19 0.03441 -0.03441 -0.01290 0.34441 36 A20 0.03649 -0.03649 0.00000 0.34441 37 A21 0.03172 -0.03172 -0.00647 0.34598 38 A22 0.00038 -0.00038 -0.02965 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 -0.07243 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 0.05545 -0.05545 0.000001000.00000 48 D2 0.05514 -0.05514 0.000001000.00000 49 D3 0.16697 -0.16697 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.00114 0.00114 0.000001000.00000 52 D6 -0.00145 0.00145 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 0.00823 -0.00823 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01526 -0.01526 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05565 -0.05565 0.000001000.00000 63 D17 0.16252 -0.16252 0.000001000.00000 64 D18 0.00259 -0.00259 0.000001000.00000 65 D19 0.05592 -0.05592 0.000001000.00000 66 D20 0.16279 -0.16279 0.000001000.00000 67 D21 0.00286 -0.00286 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01720 0.01720 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.00433 -0.00433 0.000001000.00000 72 D26 -0.01287 0.01287 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01720 -0.01720 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01287 -0.01287 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 -0.05514 0.05514 0.000001000.00000 87 D41 0.00145 -0.00145 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.731148905D-02 Lambda=-1.26802775D-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)= 0.03524336 RMS(Int)= 0.00317724 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 ClnCor: largest displacement from symmetrization is 4.51D-09 for atom 11. 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 2.68471 R2 4.67760 0.11290 0.00000 -0.16181 -0.16189 4.51571 R3 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 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 4.60478 0.08813 0.00000 0.23022 0.23030 4.83507 R8 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 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 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A3 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A4 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A5 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 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 2.04694 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A10 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A11 2.09416 -0.00991 0.00000 0.01054 0.01008 2.10425 A12 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07596 A13 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A14 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 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 2.04514 -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 2.04694 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A24 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A25 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 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 -2.73509 -0.02839 0.00000 0.04688 0.04670 -2.68839 D4 0.41106 -0.00442 0.00000 0.05390 0.05373 0.46478 D5 0.07627 -0.03461 0.00000 -0.01400 -0.01396 0.06230 D6 -3.06077 -0.01064 0.00000 -0.00698 -0.00694 -3.06771 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06913 -0.00581 0.00000 -0.00724 -0.00692 -2.07605 D9 2.10607 -0.00147 0.00000 -0.00331 -0.00271 2.10336 D10 -2.10607 0.00147 0.00000 0.00331 0.00271 -2.10336 D11 2.10799 -0.00434 0.00000 -0.00394 -0.00421 2.10378 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06913 0.00581 0.00000 0.00724 0.00692 2.07605 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10799 0.00434 0.00000 0.00394 0.00421 -2.10378 D16 -1.90037 0.06939 0.00000 0.03981 0.03972 -1.86065 D17 2.52409 0.02962 0.00000 0.06676 0.06690 2.59099 D18 0.12639 0.02928 0.00000 0.01285 0.01271 0.13910 D19 1.23667 0.04544 0.00000 0.03278 0.03266 1.26933 D20 -0.62206 0.00566 0.00000 0.05972 0.05984 -0.56221 D21 -3.01975 0.00533 0.00000 0.00582 0.00565 -3.01410 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 2.07227 0.00430 0.00000 0.00316 0.00321 2.07547 D26 -2.16076 0.00849 0.00000 -0.00100 -0.00088 -2.16164 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05016 -0.00419 0.00000 0.00415 0.00409 -2.04608 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16076 -0.00849 0.00000 0.00100 0.00088 2.16164 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 3.01410 D35 -2.52409 -0.02962 0.00000 -0.06676 -0.06690 -2.59099 D36 0.62206 -0.00566 0.00000 -0.05972 -0.05984 0.56221 D37 -1.89327 0.07231 0.00000 0.00246 0.00251 -1.89076 D38 -0.07627 0.03461 0.00000 0.01400 0.01396 -0.06230 D39 2.73509 0.02839 0.00000 -0.04688 -0.04670 2.68839 D40 1.24377 0.04834 0.00000 -0.00456 -0.00452 1.23925 D41 3.06077 0.01064 0.00000 0.00698 0.00694 3.06771 D42 -0.41106 0.00442 0.00000 -0.05390 -0.05373 -0.46478 Item Value Threshold Converged? Maximum Force 0.112895 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.093476 0.001800 NO RMS Displacement 0.038417 0.001200 NO Predicted change in Energy=-1.892084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725350 -2.784881 -0.162637 2 6 0 1.124426 -1.428714 -0.303723 3 6 0 0.999994 -0.425861 0.677965 4 6 0 -0.852087 0.275393 -0.942073 5 6 0 -0.356100 -0.868142 -1.598758 6 6 0 -1.004400 -2.129946 -1.675671 7 1 0 1.200405 -3.577857 -0.745951 8 1 0 1.555546 -1.138479 -1.260896 9 1 0 0.615788 -0.782658 -2.082915 10 1 0 -1.948192 -2.286548 -1.147355 11 1 0 -0.807123 -2.817746 -2.501961 12 1 0 0.224185 -3.109075 0.752850 13 1 0 1.726068 0.387358 0.735972 14 1 0 0.685309 -0.708087 1.684797 15 1 0 -1.871900 0.260149 -0.552025 16 1 0 -0.617402 1.274666 -1.313890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420689 0.000000 3 C 2.519329 1.408868 0.000000 4 C 3.530029 2.686647 2.558610 0.000000 5 C 2.627902 2.045315 2.686647 1.408868 0.000000 6 C 2.389613 2.627902 3.530029 2.519329 1.420689 7 H 1.093043 2.195485 3.464503 4.370208 3.239220 8 H 2.146168 1.089165 2.139076 2.810228 1.960006 9 H 2.776395 1.960006 2.810228 2.139076 1.089165 10 H 2.892375 3.299784 3.935194 2.794124 2.179540 11 H 2.796782 3.239220 4.370208 3.464503 2.195485 12 H 1.092879 2.179540 2.794124 3.935194 3.299784 13 H 3.445582 2.177396 1.091729 3.078190 3.370855 14 H 2.779872 2.160171 1.091965 3.198635 3.448461 15 H 4.021137 3.448461 3.198635 1.091965 2.160171 16 H 4.428125 3.370855 3.078190 1.091729 2.177396 6 7 8 9 10 6 C 0.000000 7 H 2.796782 0.000000 8 H 2.776395 2.518305 0.000000 9 H 2.146168 3.153155 1.298257 0.000000 10 H 1.092879 3.426699 3.688785 3.116239 0.000000 11 H 1.093043 2.773357 3.153155 2.518305 1.849099 12 H 2.892375 1.849099 3.116239 3.688785 3.001092 13 H 4.428125 4.265600 2.518876 3.247735 4.919032 14 H 4.021137 3.795977 3.101558 3.769091 4.177074 15 H 2.779872 4.920057 3.769091 3.101558 2.616468 16 H 3.445582 5.212865 3.247735 2.518876 3.805388 11 12 13 14 15 11 H 0.000000 12 H 3.426699 0.000000 13 H 5.212865 3.805388 0.000000 14 H 4.920057 2.616468 1.784222 0.000000 15 H 3.795977 4.177074 3.823675 3.532729 0.000000 16 H 4.265600 4.919032 3.237453 3.823675 1.784222 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726079 1.047733 1.194806 2 6 0 -0.377610 0.169900 1.022658 3 6 0 -0.377610 -1.215395 1.279305 4 6 0 -0.377610 -1.215395 -1.279305 5 6 0 -0.377610 0.169900 -1.022658 6 6 0 0.726079 1.047733 -1.194806 7 1 0 0.576619 2.113374 1.386678 8 1 0 -1.302361 0.607614 0.649128 9 1 0 -1.302361 0.607614 -0.649128 10 1 0 1.695074 0.645293 -1.500546 11 1 0 0.576619 2.113374 -1.386678 12 1 0 1.695074 0.645293 1.500546 13 1 0 -1.285876 -1.717110 1.618726 14 1 0 0.491392 -1.662605 1.766364 15 1 0 0.491392 -1.662605 -1.766364 16 1 0 -1.285876 -1.717110 -1.618726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905989 3.7142371 2.2901916 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 225.7719486504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.438163764 A.U. after 13 cycles Convg = 0.5736D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007436820 0.028652873 -0.004558665 2 6 0.093695829 -0.026900035 0.108639510 3 6 0.030709161 -0.050205112 -0.006103551 4 6 -0.015798442 -0.032595929 -0.046784333 5 6 -0.114751775 0.052024523 -0.073692214 6 6 0.015904427 0.019815173 0.015858216 7 1 -0.010174586 0.014576543 0.000701901 8 1 0.033839698 -0.020030598 0.048414473 9 1 -0.053950072 0.013209260 -0.028376336 10 1 0.012546923 0.003973581 -0.005780487 11 1 0.005628275 0.008593102 0.014524861 12 1 0.006273729 0.006348802 -0.011267728 13 1 -0.018914630 0.002086153 -0.018144195 14 1 -0.009597529 0.000643507 -0.014120288 15 1 0.013659031 -0.008162129 0.006222516 16 1 0.018366780 -0.012029714 0.014466321 ------------------------------------------------------------------- Cartesian Forces: Max 0.114751775 RMS 0.035997491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091607709 RMS 0.030718198 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 0.37542 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 D4 D42 D3 1 0.57707 -0.57516 -0.17157 0.17157 -0.17140 D39 D17 D35 D20 D36 1 0.17140 -0.16877 0.16877 -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 0.00411 -0.00411 0.00000 0.01776 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05422 0.05422 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 -0.00402 0.00402 0.00000 0.03796 9 R9 -0.00295 0.00295 0.00998 0.04752 10 R10 -0.05422 0.05422 0.00000 0.04765 11 R11 -0.00295 0.00295 0.03722 0.05227 12 R12 -0.00402 0.00402 0.00000 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 -0.01999 0.01999 0.00000 0.08111 19 A3 -0.01581 0.01581 -0.00343 0.08258 20 A4 0.04191 -0.04191 0.00221 0.08665 21 A5 0.00147 -0.00147 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 0.00962 -0.00962 0.00013 0.15980 26 A10 -0.11255 0.11255 0.00000 0.15999 27 A11 0.03382 -0.03382 0.00000 0.17538 28 A12 0.03245 -0.03245 0.05677 0.21959 29 A13 -0.04303 0.04303 -0.00979 0.34402 30 A14 -0.00245 0.00245 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 0.00000 0.34441 37 A21 0.03512 -0.03512 -0.02924 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00962 -0.00962 -0.01990 0.37542 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 0.05533 -0.05533 0.000001000.00000 49 D3 0.17140 -0.17140 0.000001000.00000 50 D4 0.17157 -0.17157 0.000001000.00000 51 D5 -0.00845 0.00845 0.000001000.00000 52 D6 -0.00828 0.00828 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 0.00676 -0.00676 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01325 -0.01325 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05438 -0.05438 0.000001000.00000 63 D17 0.16877 -0.16877 0.000001000.00000 64 D18 -0.00572 0.00572 0.000001000.00000 65 D19 0.05411 -0.05411 0.000001000.00000 66 D20 0.16849 -0.16849 0.000001000.00000 67 D21 -0.00600 0.00600 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01618 0.01618 0.000001000.00000 70 D24 -0.00639 0.00639 0.000001000.00000 71 D25 0.00639 -0.00639 0.000001000.00000 72 D26 -0.00979 0.00979 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01618 -0.01618 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00979 -0.00979 0.000001000.00000 77 D31 -0.05438 0.05438 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 0.00828 -0.00828 0.000001000.00000 88 D42 -0.17157 0.17157 0.000001000.00000 RFO step: Lambda0=2.982211997D-03 Lambda=-8.83511447D-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)= 0.07127950 RMS(Int)= 0.00248238 Iteration 2 RMS(Cart)= 0.00323696 RMS(Int)= 0.00048828 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00048823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048823 ClnCor: largest displacement from symmetrization is 9.48D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65226 R2 4.51571 0.07195 0.00000 0.20522 0.20522 4.72093 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 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 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 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 2.65226 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 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A3 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A4 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A5 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 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 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A11 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A12 2.07596 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A13 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A14 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 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 1.96920 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 2.09368 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 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A24 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A25 1.44933 0.03987 0.00000 0.04335 0.04242 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 -2.68839 -0.02181 0.00000 -0.06664 -0.06703 -2.75542 D4 0.46478 0.00004 0.00000 -0.02844 -0.02856 0.43623 D5 0.06230 -0.03059 0.00000 -0.06884 -0.06888 -0.00658 D6 -3.06771 -0.00874 0.00000 -0.03063 -0.03041 -3.09812 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07605 -0.00342 0.00000 -0.00411 -0.00339 -2.07944 D9 2.10336 0.00014 0.00000 0.00145 0.00193 2.10529 D10 -2.10336 -0.00014 0.00000 -0.00145 -0.00193 -2.10529 D11 2.10378 -0.00356 0.00000 -0.00556 -0.00533 2.09846 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07605 0.00342 0.00000 0.00411 0.00339 2.07944 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10378 0.00356 0.00000 0.00556 0.00533 -2.09846 D16 -1.86065 0.06058 0.00000 0.09394 0.09409 -1.76656 D17 2.59099 0.03112 0.00000 0.04334 0.04375 2.63474 D18 0.13910 0.02373 0.00000 0.05311 0.05315 0.19225 D19 1.26933 0.03869 0.00000 0.05566 0.05564 1.32498 D20 -0.56221 0.00922 0.00000 0.00506 0.00531 -0.55691 D21 -3.01410 0.00184 0.00000 0.01483 0.01471 -2.99940 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 2.07547 0.00292 0.00000 0.00653 0.00749 2.08296 D26 -2.16164 0.00652 0.00000 0.01825 0.01787 -2.14377 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04608 -0.00360 0.00000 -0.01172 -0.01038 -2.05646 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16164 -0.00652 0.00000 -0.01825 -0.01787 2.14377 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 3.01410 -0.00184 0.00000 -0.01483 -0.01471 2.99940 D35 -2.59099 -0.03112 0.00000 -0.04334 -0.04375 -2.63474 D36 0.56221 -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 0.00658 D39 2.68839 0.02181 0.00000 0.06664 0.06703 2.75542 D40 1.23925 0.03698 0.00000 0.06553 0.06554 1.30479 D41 3.06771 0.00874 0.00000 0.03063 0.03041 3.09812 D42 -0.46478 -0.00004 0.00000 0.02844 0.02856 -0.43623 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 0.768621 -2.792827 -0.129787 2 6 0 1.206352 -1.463059 -0.229645 3 6 0 1.023301 -0.438798 0.687455 4 6 0 -0.867036 0.276941 -0.966047 5 6 0 -0.441561 -0.839109 -1.671095 6 6 0 -1.039739 -2.108127 -1.711583 7 1 0 1.248437 -3.583253 -0.701986 8 1 0 1.706804 -1.195824 -1.145654 9 1 0 0.480143 -0.731373 -2.218629 10 1 0 -1.950217 -2.287243 -1.144107 11 1 0 -0.851868 -2.788014 -2.539150 12 1 0 0.221029 -3.109342 0.755109 13 1 0 1.752961 0.364885 0.756983 14 1 0 0.645590 -0.693013 1.676142 15 1 0 -1.856080 0.254195 -0.512100 16 1 0 -0.646868 1.273533 -1.342178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403518 0.000000 3 C 2.504835 1.386971 0.000000 4 C 3.577454 2.805143 2.611460 0.000000 5 C 2.767161 2.276556 2.805143 1.386971 0.000000 6 C 2.498211 2.767161 3.577454 2.504835 1.403518 7 H 1.087387 2.172580 3.445117 4.409768 3.365352 8 H 2.112484 1.077469 2.097749 2.970849 2.240269 9 H 2.948910 2.240269 2.970849 2.097749 1.077469 10 H 2.945596 3.388134 3.951351 2.789270 2.156583 11 H 2.903625 3.365352 4.409768 3.445117 2.172580 12 H 1.087695 2.156583 2.789270 3.951351 3.388134 13 H 3.424387 2.147927 1.087724 3.137029 3.487275 14 H 2.772316 2.130598 1.088482 3.195310 3.522390 15 H 4.039748 3.522390 3.195310 1.088482 2.130598 16 H 4.473117 3.487275 3.137029 1.087724 2.147927 6 7 8 9 10 6 C 0.000000 7 H 2.903625 0.000000 8 H 2.948910 2.471186 0.000000 9 H 2.112484 3.320197 1.694606 0.000000 10 H 1.087695 3.479440 3.816412 3.079282 0.000000 11 H 1.087387 2.901527 3.320197 2.471186 1.844800 12 H 2.945596 1.844800 3.079282 3.816412 2.999529 13 H 4.473117 4.239213 2.461294 3.417033 4.935732 14 H 4.039748 3.791096 3.056391 3.898473 4.151336 15 H 2.772316 4.939645 3.898473 3.056391 2.620535 16 H 3.424387 5.252656 3.417033 2.461294 3.796982 11 12 13 14 15 11 H 0.000000 12 H 3.479440 0.000000 13 H 5.252656 3.796982 0.000000 14 H 4.939645 2.620535 1.786133 0.000000 15 H 3.791096 4.151336 3.827271 3.456004 0.000000 16 H 4.239213 4.935732 3.315313 3.827271 1.786133 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715659 1.045822 1.249105 2 6 0 -0.373681 0.167801 1.138278 3 6 0 -0.373681 -1.209024 1.305730 4 6 0 -0.373681 -1.209024 -1.305730 5 6 0 -0.373681 0.167801 -1.138278 6 6 0 0.715659 1.045822 -1.249105 7 1 0 0.562426 2.103302 1.450764 8 1 0 -1.312015 0.610296 0.847303 9 1 0 -1.312015 0.610296 -0.847303 10 1 0 1.697093 0.649543 -1.499765 11 1 0 0.562426 2.103302 -1.450764 12 1 0 1.697093 0.649543 1.499765 13 1 0 -1.270836 -1.713408 1.657656 14 1 0 0.513546 -1.677328 1.728002 15 1 0 0.513546 -1.677328 -1.728002 16 1 0 -1.270836 -1.713408 -1.657656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266435 3.4181048 2.1836685 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 222.9198098207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.509922706 A.U. after 13 cycles Convg = 0.3115D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008416372 0.027000708 -0.001959568 2 6 0.047495866 -0.023527966 0.051414416 3 6 0.014712795 -0.030220638 0.005435359 4 6 -0.017679028 -0.017956116 -0.022898172 5 6 -0.058742553 0.016697107 -0.041513656 6 6 0.012913361 0.018924627 0.016697816 7 1 -0.009943403 0.011139305 -0.001419486 8 1 0.013744698 -0.007348997 0.014919047 9 1 -0.017250737 0.004386811 -0.012193047 10 1 0.008573137 0.001636026 -0.004931620 11 1 0.006197924 0.005027711 0.012699535 12 1 0.004758653 0.003080305 -0.008268196 13 1 -0.016329761 0.003316237 -0.016477574 14 1 -0.008947041 0.002523167 -0.011213653 15 1 0.011709274 -0.005297938 0.006854684 16 1 0.017203189 -0.009380351 0.012854116 ------------------------------------------------------------------- Cartesian Forces: Max 0.058742553 RMS 0.019330647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037326346 RMS 0.013799631 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 D3 D39 D4 1 0.58064 -0.57715 -0.17005 0.17005 -0.16960 D42 D17 D35 D20 D36 1 0.16960 -0.16582 0.16582 -0.16582 0.16582 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 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00310 -0.00310 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 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 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 -0.02317 0.02317 0.00075 0.07945 19 A3 -0.01377 0.01377 0.00401 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08315 21 A5 -0.00050 0.00050 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 0.03875 -0.03875 0.00000 0.17761 28 A12 0.03031 -0.03031 0.00640 0.32046 29 A13 -0.04404 0.04404 -0.01263 0.34347 30 A14 -0.00007 0.00007 -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 0.03875 -0.03875 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 0.17005 -0.17005 0.000001000.00000 50 D4 0.16960 -0.16960 0.000001000.00000 51 D5 -0.00640 0.00640 0.000001000.00000 52 D6 -0.00686 0.00686 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 0.00346 -0.00346 0.000001000.00000 57 D11 -0.00776 0.00776 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01121 -0.01121 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00776 -0.00776 0.000001000.00000 62 D16 0.05318 -0.05318 0.000001000.00000 63 D17 0.16582 -0.16582 0.000001000.00000 64 D18 -0.00429 0.00429 0.000001000.00000 65 D19 0.05317 -0.05317 0.000001000.00000 66 D20 0.16582 -0.16582 0.000001000.00000 67 D21 -0.00429 0.00429 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 0.00210 -0.00210 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01354 -0.01354 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01144 -0.01144 0.000001000.00000 77 D31 -0.05318 0.05318 0.000001000.00000 78 D32 -0.05317 0.05317 0.000001000.00000 79 D33 0.00429 -0.00429 0.000001000.00000 80 D34 0.00429 -0.00429 0.000001000.00000 81 D35 -0.16582 0.16582 0.000001000.00000 82 D36 -0.16582 0.16582 0.000001000.00000 83 D37 -0.05496 0.05496 0.000001000.00000 84 D38 0.00640 -0.00640 0.000001000.00000 85 D39 -0.17005 0.17005 0.000001000.00000 86 D40 -0.05451 0.05451 0.000001000.00000 87 D41 0.00686 -0.00686 0.000001000.00000 88 D42 -0.16960 0.16960 0.000001000.00000 RFO step: Lambda0=6.038126327D-04 Lambda=-2.04906283D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530653 RMS(Int)= 0.00391111 Iteration 2 RMS(Cart)= 0.00400598 RMS(Int)= 0.00155919 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00155910 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155910 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65226 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R2 4.72093 0.02134 0.00000 0.00513 0.00503 4.72596 R3 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R4 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 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 4.84506 R8 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R9 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 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 2.04048 R13 2.65226 -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 0.03536 0.03950 1.53125 A2 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A3 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A4 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A5 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A6 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 A7 2.22872 0.00535 0.00000 -0.06479 -0.06662 2.16211 A8 2.02677 -0.00359 0.00000 0.02776 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 2.09368 -0.00191 0.00000 0.00948 0.00968 2.10335 A12 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A13 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A14 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 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 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 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 2.09368 -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 -0.06662 2.16211 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 1.78129 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 -0.11339 1.67335 D2 -1.30479 -0.01411 0.00000 -0.01500 -0.01516 -1.31995 D3 -2.75542 -0.01545 0.00000 -0.15350 -0.15225 -2.90767 D4 0.43623 -0.00205 0.00000 -0.05418 -0.05401 0.38221 D5 -0.00658 -0.01483 0.00000 -0.11074 -0.11075 -0.11733 D6 -3.09812 -0.00143 0.00000 -0.01142 -0.01251 -3.11063 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 -2.10529 -0.00020 0.00000 -0.00408 -0.00365 -2.10894 D11 2.09846 -0.00172 0.00000 -0.01674 -0.01631 2.08214 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07944 0.00153 0.00000 0.01267 0.01266 2.09210 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09846 0.00172 0.00000 0.01674 0.01631 -2.08214 D16 -1.76656 0.02840 0.00000 0.10750 0.10562 -1.66094 D17 2.63474 0.02262 0.00000 0.15480 0.15384 2.78859 D18 0.19225 0.00833 0.00000 0.05378 0.05325 0.24550 D19 1.32498 0.01497 0.00000 0.00805 0.00698 1.33196 D20 -0.55691 0.00919 0.00000 0.05535 0.05520 -0.50170 D21 -2.99940 -0.00510 0.00000 -0.04567 -0.04538 -3.04478 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 2.08296 0.00213 0.00000 0.02393 0.02249 2.10545 D26 -2.14377 0.00389 0.00000 0.05920 0.05630 -2.08746 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05646 -0.00176 0.00000 -0.03528 -0.03381 -2.09027 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14377 -0.00389 0.00000 -0.05920 -0.05630 2.08746 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 -2.78859 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 0.00658 0.01483 0.00000 0.11074 0.11075 0.11733 D39 2.75542 0.01545 0.00000 0.15350 0.15225 2.90767 D40 1.30479 0.01411 0.00000 0.01500 0.01516 1.31995 D41 3.09812 0.00143 0.00000 0.01142 0.01251 3.11063 D42 -0.43623 0.00205 0.00000 0.05418 0.05401 -0.38221 Item Value Threshold Converged? Maximum Force 0.037326 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.201528 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.180842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772474 -2.764124 -0.119666 2 6 0 1.278967 -1.478256 -0.228664 3 6 0 1.002899 -0.469235 0.660042 4 6 0 -0.853007 0.233467 -0.963341 5 6 0 -0.451972 -0.822870 -1.742738 6 6 0 -1.037813 -2.078694 -1.703147 7 1 0 1.179267 -3.569915 -0.707830 8 1 0 1.813448 -1.223230 -1.136966 9 1 0 0.456191 -0.709332 -2.324176 10 1 0 -1.926840 -2.235149 -1.110802 11 1 0 -0.837902 -2.806154 -2.472273 12 1 0 0.210049 -3.044240 0.758362 13 1 0 1.649663 0.392645 0.729169 14 1 0 0.551612 -0.711440 1.613825 15 1 0 -1.801763 0.179618 -0.444700 16 1 0 -0.605404 1.246482 -1.243366 --------------------------------------------------------------------- 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 3.512766 2.831088 2.563894 0.000000 5 C 2.811067 2.391255 2.831088 1.372638 0.000000 6 C 2.500872 2.811067 3.512766 2.434657 1.386316 7 H 1.077366 2.148157 3.393582 4.319854 3.358308 8 H 2.119640 1.084306 2.110625 3.043369 2.378944 9 H 3.030192 2.378944 3.043369 2.110625 1.084306 10 H 2.923775 3.410023 3.851975 2.696095 2.137548 11 H 2.851287 3.358308 4.319854 3.393582 2.148157 12 H 1.079686 2.137548 2.696095 3.851975 3.410023 13 H 3.384549 2.134275 1.079778 3.025440 3.464776 14 H 2.695790 2.124104 1.082601 3.083438 3.505155 15 H 3.924023 3.505155 3.083438 1.082601 2.124104 16 H 4.387050 3.464776 3.025440 1.079778 2.134275 6 7 8 9 10 6 C 0.000000 7 H 2.851287 0.000000 8 H 3.030192 2.468456 0.000000 9 H 2.119640 3.364275 1.875022 0.000000 10 H 1.079686 3.404686 3.874844 3.078836 0.000000 11 H 1.077366 2.786675 3.364275 2.468456 1.834513 12 H 2.923775 1.834513 3.078836 3.874844 2.952066 13 H 4.387050 4.241241 2.473932 3.458561 4.804391 14 H 3.924023 3.735628 3.069367 3.939157 3.985976 15 H 2.695790 4.797371 3.939157 3.069367 2.508075 16 H 3.384549 5.164255 3.458561 2.473932 3.726329 11 12 13 14 15 11 H 0.000000 12 H 3.404686 0.000000 13 H 5.164255 3.726329 0.000000 14 H 4.797371 2.508075 1.790905 0.000000 15 H 3.735628 3.985976 3.651806 3.251136 0.000000 16 H 4.241241 4.804391 3.115326 3.651806 1.790905 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749759 0.981359 1.250436 2 6 0 -0.396503 0.203574 1.195628 3 6 0 -0.396503 -1.166348 1.281947 4 6 0 -0.396503 -1.166348 -1.281947 5 6 0 -0.396503 0.203574 -1.195628 6 6 0 0.749759 0.981359 -1.250436 7 1 0 0.687824 2.047408 1.393338 8 1 0 -1.327201 0.696420 0.937511 9 1 0 -1.327201 0.696420 -0.937511 10 1 0 1.698973 0.518953 -1.476033 11 1 0 0.687824 2.047408 -1.393338 12 1 0 1.698973 0.518953 1.476033 13 1 0 -1.294793 -1.698303 1.557663 14 1 0 0.494685 -1.675988 1.625568 15 1 0 0.494685 -1.675988 -1.625568 16 1 0 -1.294793 -1.698303 -1.557663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553946 3.3813419 2.2252793 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 224.0966548454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.544175858 A.U. after 12 cycles Convg = 0.8498D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005166608 0.017109140 -0.010376017 2 6 0.026784342 -0.021970708 0.031308903 3 6 0.007605530 -0.004566114 0.004165515 4 6 -0.005994830 0.000583393 -0.007730890 5 6 -0.038701608 0.002824251 -0.025972476 6 6 0.016547685 0.008887453 0.008617746 7 1 -0.005469582 0.004385271 -0.001994112 8 1 0.006960089 -0.006030192 0.015209881 9 1 -0.016668707 0.002916384 -0.005458522 10 1 0.004240086 0.000223055 -0.002086879 11 1 0.003830217 0.000864086 0.006140538 12 1 0.001798135 0.001147652 -0.004222885 13 1 -0.010284970 0.003451792 -0.012047885 14 1 -0.006699559 0.000594025 -0.008461409 15 1 0.008313178 -0.005090250 0.004670420 16 1 0.012906602 -0.005329238 0.008238073 ------------------------------------------------------------------- Cartesian Forces: Max 0.038701608 RMS 0.012032623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020333976 RMS 0.008783161 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 0.38581 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 0.16923 R1 D17 D35 D20 D36 1 0.16923 0.14803 -0.14803 0.14078 -0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16923 -0.00096 -0.23452 2 R2 -0.57692 -0.53506 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03691 0.01107 4 R4 0.00293 -0.00473 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 -0.00416 -0.00591 0.00000 0.04287 9 R9 -0.00306 -0.00217 -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 0.16923 -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 0.11241 0.10643 0.00000 0.07859 18 A2 -0.02018 -0.01580 -0.00010 0.08095 19 A3 -0.01254 -0.02279 0.00000 0.08098 20 A4 0.03844 0.00177 -0.00372 0.08185 21 A5 0.00021 0.02202 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00005 -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 0.03408 0.03124 0.00000 0.17466 28 A12 0.02480 0.03240 0.00978 0.32047 29 A13 -0.03947 -0.02214 -0.00939 0.34413 30 A14 -0.00182 0.00889 0.00118 0.34436 31 A15 0.02824 0.01154 0.00000 0.34437 32 A16 -0.11151 -0.11626 0.00000 0.34437 33 A17 -0.00182 0.00889 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 0.38581 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 0.05852 0.06276 0.000001000.00000 48 D2 0.05828 0.07118 0.000001000.00000 49 D3 0.16969 0.12779 0.000001000.00000 50 D4 0.16944 0.13621 0.000001000.00000 51 D5 -0.00523 -0.02184 0.000001000.00000 52 D6 -0.00548 -0.01342 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 0.00421 0.00182 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01230 0.00214 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00809 0.00032 0.000001000.00000 62 D16 0.06030 0.05617 0.000001000.00000 63 D17 0.16925 0.14803 0.000001000.00000 64 D18 -0.00249 0.00400 0.000001000.00000 65 D19 0.05906 0.04893 0.000001000.00000 66 D20 0.16801 0.14078 0.000001000.00000 67 D21 -0.00373 -0.00325 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 0.00201 -0.00078 0.000001000.00000 72 D26 -0.01087 -0.00598 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01288 0.00520 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01087 0.00598 0.000001000.00000 77 D31 -0.06030 -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 -0.16925 -0.14803 0.000001000.00000 82 D36 -0.16801 -0.14078 0.000001000.00000 83 D37 -0.05852 -0.06276 0.000001000.00000 84 D38 0.00523 0.02184 0.000001000.00000 85 D39 -0.16969 -0.12779 0.000001000.00000 86 D40 -0.05828 -0.07118 0.000001000.00000 87 D41 0.00548 0.01342 0.000001000.00000 88 D42 -0.16944 -0.13621 0.000001000.00000 RFO step: Lambda0=3.938960448D-06 Lambda=-4.23873816D-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)= 0.07394951 RMS(Int)= 0.00369890 Iteration 2 RMS(Cart)= 0.00420633 RMS(Int)= 0.00144589 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144580 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144580 ClnCor: largest displacement from symmetrization is 2.07D-08 for atom 11. 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 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 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 4.84506 0.01159 0.00000 -0.13839 -0.13865 4.70640 R8 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 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 2.04048 -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 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A3 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A4 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A5 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A6 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 A7 2.16211 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 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A12 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A13 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A14 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 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 1.89379 -0.01814 0.00000 -0.09860 -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 2.16211 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 0.06222 1.59348 A26 1.78129 -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 -2.90767 -0.01077 0.00000 -0.12072 -0.11988 -3.02755 D4 0.38221 -0.00125 0.00000 -0.03395 -0.03361 0.34860 D5 -0.11733 -0.01044 0.00000 -0.10196 -0.10197 -0.21929 D6 -3.11063 -0.00091 0.00000 -0.01519 -0.01570 -3.12632 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 -2.10894 -0.00084 0.00000 -0.01391 -0.01358 -2.12253 D11 2.08214 -0.00138 0.00000 -0.01841 -0.01741 2.06473 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09210 0.00054 0.00000 0.00450 0.00383 2.09593 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08214 0.00138 0.00000 0.01841 0.01741 -2.06473 D16 -1.66094 0.02031 0.00000 0.12093 0.12024 -1.54071 D17 2.78859 0.01618 0.00000 0.15667 0.15623 2.94481 D18 0.24550 0.00558 0.00000 0.04520 0.04473 0.29024 D19 1.33196 0.01074 0.00000 0.03405 0.03394 1.36590 D20 -0.50170 0.00661 0.00000 0.06979 0.06993 -0.43177 D21 -3.04478 -0.00399 0.00000 -0.04168 -0.04157 -3.08635 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 2.10545 0.00191 0.00000 0.02572 0.02381 2.12926 D26 -2.08746 0.00203 0.00000 0.03933 0.03517 -2.05229 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09027 -0.00012 0.00000 -0.01361 -0.01136 -2.10163 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08746 -0.00203 0.00000 -0.03933 -0.03517 2.05229 D31 1.66094 -0.02031 0.00000 -0.12093 -0.12024 1.54071 D32 -1.33196 -0.01074 0.00000 -0.03405 -0.03394 -1.36590 D33 -0.24550 -0.00558 0.00000 -0.04520 -0.04473 -0.29024 D34 3.04478 0.00399 0.00000 0.04168 0.04157 3.08635 D35 -2.78859 -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 0.10197 0.21929 D39 2.90767 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 3.12632 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 0.221199 0.001800 NO RMS Displacement 0.074661 0.001200 NO Predicted change in Energy=-2.510893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755389 -2.746065 -0.138551 2 6 0 1.337445 -1.495214 -0.213046 3 6 0 0.978566 -0.471012 0.629151 4 6 0 -0.824228 0.211580 -0.947776 5 6 0 -0.475821 -0.808657 -1.799132 6 6 0 -1.012517 -2.076682 -1.684961 7 1 0 1.116863 -3.565349 -0.731959 8 1 0 1.926109 -1.259101 -1.084307 9 1 0 0.388285 -0.676835 -2.429461 10 1 0 -1.866016 -2.233501 -1.050279 11 1 0 -0.810980 -2.835410 -2.418267 12 1 0 0.152308 -2.997699 0.715174 13 1 0 1.555467 0.435380 0.683917 14 1 0 0.434558 -0.692375 1.531488 15 1 0 -1.713110 0.120797 -0.347103 16 1 0 -0.542450 1.229715 -1.151157 --------------------------------------------------------------------- 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 3.449304 2.850579 2.490521 0.000000 5 C 2.833189 2.504988 2.850579 1.373710 0.000000 6 C 2.442324 2.833189 3.449304 2.411439 1.381654 7 H 1.074255 2.145551 3.383292 4.252012 3.357805 8 H 2.115680 1.077669 2.110654 3.121843 2.546202 9 H 3.108818 2.546202 3.121843 2.110654 1.077669 10 H 2.822363 3.392372 3.744128 2.659746 2.126877 11 H 2.767417 3.357805 4.252012 3.383292 2.145551 12 H 1.075115 2.126877 2.659746 3.744128 3.392372 13 H 3.382037 2.139923 1.075808 2.894039 3.440828 14 H 2.666385 2.122064 1.076642 2.923769 3.454757 15 H 3.788915 3.454757 2.923769 1.076642 2.122064 16 H 4.303090 3.440828 2.894039 1.075808 2.139923 6 7 8 9 10 6 C 0.000000 7 H 2.767417 0.000000 8 H 3.108818 2.469374 0.000000 9 H 2.115680 3.428681 2.124471 0.000000 10 H 1.075115 3.282181 3.915460 3.067120 0.000000 11 H 1.074255 2.663273 3.428681 2.469374 1.829423 12 H 2.822363 1.829423 3.067120 3.915460 2.788270 13 H 4.303090 4.266488 2.476946 3.506061 4.672998 14 H 3.788915 3.720580 3.064032 3.961250 3.785925 15 H 2.666385 4.663103 3.961250 3.064032 2.461819 16 H 3.382037 5.091335 3.506061 2.476946 3.708890 11 12 13 14 15 11 H 0.000000 12 H 3.282181 0.000000 13 H 5.091335 3.708890 0.000000 14 H 4.663103 2.461819 1.801845 0.000000 15 H 3.720580 3.785925 3.441738 2.966957 0.000000 16 H 4.266488 4.672998 2.898227 3.441738 1.801845 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762270 0.957361 1.221162 2 6 0 -0.407215 0.222317 1.252494 3 6 0 -0.407215 -1.151374 1.245261 4 6 0 -0.407215 -1.151374 -1.245261 5 6 0 -0.407215 0.222317 -1.252494 6 6 0 0.762270 0.957361 -1.221162 7 1 0 0.752229 2.025873 1.331636 8 1 0 -1.335706 0.735229 1.062235 9 1 0 -1.335706 0.735229 -1.062235 10 1 0 1.701236 0.463097 -1.394135 11 1 0 0.752229 2.025873 -1.331636 12 1 0 1.701236 0.463097 1.394135 13 1 0 -1.303047 -1.711099 1.449114 14 1 0 0.498250 -1.682922 1.483478 15 1 0 0.498250 -1.682922 -1.483478 16 1 0 -1.303047 -1.711099 -1.449114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804775 3.4220916 2.2632755 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 224.9222136692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.568973346 A.U. after 13 cycles Convg = 0.1315D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004883829 0.012469392 -0.013931964 2 6 0.009559952 -0.014239737 0.025890560 3 6 0.002241441 0.001307756 -0.004183058 4 6 0.004245848 0.000548827 -0.002429778 5 6 -0.029841339 0.000678782 -0.008574242 6 6 0.017952720 0.003822785 0.006043451 7 1 -0.002050246 0.002210020 -0.000741923 8 1 0.006120741 -0.003321807 0.007945384 9 1 -0.008894752 0.002363511 -0.005188854 10 1 0.001252466 -0.000903846 -0.000664139 11 1 0.001655311 0.000806984 0.002499374 12 1 0.000190094 -0.000501600 -0.001593408 13 1 -0.005224411 0.001435127 -0.007888063 14 1 -0.004449811 0.000071415 -0.004182020 15 1 0.004075197 -0.003156410 0.003274911 16 1 0.008050617 -0.003591199 0.003723770 ------------------------------------------------------------------- Cartesian Forces: Max 0.029841339 RMS 0.008203444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013873366 RMS 0.005609717 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 D17 D35 D20 D36 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 0.00406 -0.00500 -0.02751 0.01449 4 R4 0.00298 -0.00469 0.00000 0.01759 5 R5 -0.05428 -0.17124 0.00000 0.01944 6 R6 -0.00002 0.02162 0.01444 0.02306 7 R7 0.57697 0.59375 0.00000 0.03568 8 R8 -0.00411 -0.00587 0.00000 0.04485 9 R9 -0.00303 -0.00207 -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 -0.02090 -0.01626 0.00000 0.07874 19 A3 -0.01086 -0.02111 -0.00086 0.08000 20 A4 0.03768 0.00151 -0.00145 0.08429 21 A5 0.00203 0.02381 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 0.00000 0.15515 25 A9 0.00954 0.01690 0.00735 0.15523 26 A10 -0.11026 -0.11043 0.00847 0.15725 27 A11 0.03023 0.02616 0.00000 0.17633 28 A12 0.01783 0.02541 0.00991 0.31966 29 A13 -0.03793 -0.02278 -0.00295 0.34422 30 A14 -0.00263 0.00865 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 0.05962 0.07232 0.000001000.00000 49 D3 0.17089 0.13093 0.000001000.00000 50 D4 0.16990 0.13676 0.000001000.00000 51 D5 -0.00447 -0.01875 0.000001000.00000 52 D6 -0.00545 -0.01293 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 0.00270 0.00212 0.000001000.00000 57 D11 -0.00880 -0.00029 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01150 0.00241 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00029 0.000001000.00000 62 D16 0.06157 0.05290 0.000001000.00000 63 D17 0.17079 0.14495 0.000001000.00000 64 D18 -0.00342 0.00207 0.000001000.00000 65 D19 0.06009 0.04885 0.000001000.00000 66 D20 0.16931 0.14090 0.000001000.00000 67 D21 -0.00490 -0.00198 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 0.00076 -0.00153 0.000001000.00000 72 D26 -0.01050 -0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01126 0.00190 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01050 0.00343 0.000001000.00000 77 D31 -0.06157 -0.05290 0.000001000.00000 78 D32 -0.06009 -0.04885 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 -0.16931 -0.14090 0.000001000.00000 83 D37 -0.06061 -0.06649 0.000001000.00000 84 D38 0.00447 0.01875 0.000001000.00000 85 D39 -0.17089 -0.13093 0.000001000.00000 86 D40 -0.05962 -0.07232 0.000001000.00000 87 D41 0.00545 0.01293 0.000001000.00000 88 D42 -0.16990 -0.13676 0.000001000.00000 RFO step: Lambda0=1.421858702D-05 Lambda=-2.82152234D-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)= 0.06561116 RMS(Int)= 0.00219081 Iteration 2 RMS(Cart)= 0.00300675 RMS(Int)= 0.00069325 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069324 ClnCor: largest displacement from symmetrization is 7.65D-09 for atom 9. 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 -0.15747 -0.15737 4.45796 R3 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 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 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 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 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11494 A3 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A4 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A5 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68220 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 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A12 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A13 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A14 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 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 0.05633 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 -3.02755 -0.00619 0.00000 -0.07094 -0.07094 -3.09850 D4 0.34860 -0.00021 0.00000 -0.01581 -0.01578 0.33282 D5 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D6 -3.12632 -0.00090 0.00000 -0.02388 -0.02396 3.13290 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 -2.12253 -0.00038 0.00000 -0.00653 -0.00698 -2.12950 D11 2.06473 -0.00084 0.00000 -0.01207 -0.01169 2.05304 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09593 0.00046 0.00000 0.00554 0.00471 2.10064 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06473 0.00084 0.00000 0.01207 0.01169 -2.05304 D16 -1.54071 0.01377 0.00000 0.10310 0.10308 -1.43763 D17 2.94481 0.01006 0.00000 0.10874 0.10884 3.05365 D18 0.29024 0.00378 0.00000 0.03991 0.03980 0.33003 D19 1.36590 0.00777 0.00000 0.04815 0.04816 1.41406 D20 -0.43177 0.00406 0.00000 0.05379 0.05392 -0.37785 D21 -3.08635 -0.00222 0.00000 -0.01504 -0.01512 -3.10146 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10163 -0.00011 0.00000 0.00639 0.00482 2.10646 D24 -2.12926 -0.00056 0.00000 -0.00836 -0.00762 -2.13688 D25 2.12926 0.00056 0.00000 0.00836 0.00762 2.13688 D26 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10163 0.00011 0.00000 -0.00639 -0.00482 -2.10646 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D31 1.54071 -0.01377 0.00000 -0.10310 -0.10308 1.43763 D32 -1.36590 -0.00777 0.00000 -0.04815 -0.04816 -1.41406 D33 -0.29024 -0.00378 0.00000 -0.03991 -0.03980 -0.33003 D34 3.08635 0.00222 0.00000 0.01504 0.01512 3.10146 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 0.21929 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 3.12632 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 0.196541 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 0.727900 -2.731204 -0.166453 2 6 0 1.362479 -1.506727 -0.189821 3 6 0 0.948971 -0.462138 0.597224 4 6 0 -0.790022 0.196297 -0.923895 5 6 0 -0.502879 -0.800447 -1.821473 6 6 0 -0.979726 -2.084645 -1.660134 7 1 0 1.084118 -3.552633 -0.757244 8 1 0 2.012028 -1.289187 -1.021085 9 1 0 0.314274 -0.646366 -2.506131 10 1 0 -1.799494 -2.263619 -0.989076 11 1 0 -0.781186 -2.846372 -2.388849 12 1 0 0.081065 -2.975655 0.655873 13 1 0 1.496705 0.460501 0.631598 14 1 0 0.330553 -0.653787 1.455560 15 1 0 -1.623211 0.085967 -0.253422 16 1 0 -0.481706 1.209587 -1.098943 --------------------------------------------------------------------- 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 3.383500 2.841200 2.402382 0.000000 5 C 2.825196 2.576952 2.841200 1.371713 0.000000 6 C 2.359048 2.825196 3.383500 2.404316 1.379340 7 H 1.072693 2.141304 3.376982 4.194598 3.350473 8 H 2.111585 1.077143 2.105475 3.172948 2.684073 9 H 3.160970 2.684073 3.172948 2.105475 1.077143 10 H 2.698715 3.348099 3.649074 2.659787 2.124846 11 H 2.688801 3.350473 4.194598 3.376982 2.141304 12 H 1.074417 2.124846 2.659787 3.649074 3.348099 13 H 3.378598 2.136055 1.073525 2.778216 3.406741 14 H 2.665421 2.121240 1.075133 2.764080 3.384534 15 H 3.670387 3.384534 2.764080 1.075133 2.121240 16 H 4.226407 3.406741 2.778216 1.073525 2.136055 6 7 8 9 10 6 C 0.000000 7 H 2.688801 0.000000 8 H 3.160970 2.460450 0.000000 9 H 2.111585 3.478168 2.345411 0.000000 10 H 1.074417 3.167100 3.934240 3.063491 0.000000 11 H 1.072693 2.576878 3.478168 2.460450 1.826449 12 H 2.698715 1.826449 3.063491 3.934240 2.597951 13 H 4.226407 4.266655 2.461367 3.531097 4.573001 14 H 3.670387 3.723932 3.060206 3.961732 3.620070 15 H 2.665421 4.563209 3.961732 3.060206 2.468363 16 H 3.378598 5.024669 3.531097 2.461367 3.716422 11 12 13 14 15 11 H 0.000000 12 H 3.167100 0.000000 13 H 5.024669 3.716422 0.000000 14 H 4.563209 2.468363 1.811204 0.000000 15 H 3.723932 3.620070 3.264569 2.699083 0.000000 16 H 4.266655 4.573001 2.733132 3.264569 1.811204 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756353 0.957098 1.179524 2 6 0 -0.404999 0.220913 1.288476 3 6 0 -0.404999 -1.148021 1.201191 4 6 0 -0.404999 -1.148021 -1.201191 5 6 0 -0.404999 0.220913 -1.288476 6 6 0 0.756353 0.957098 -1.179524 7 1 0 0.749660 2.024227 1.288439 8 1 0 -1.343659 0.736424 1.172705 9 1 0 -1.343659 0.736424 -1.172705 10 1 0 1.705423 0.467846 -1.298976 11 1 0 0.749660 2.024227 -1.288439 12 1 0 1.705423 0.467846 1.298976 13 1 0 -1.300247 -1.716912 1.366566 14 1 0 0.510699 -1.691528 1.349542 15 1 0 0.510699 -1.691528 -1.349542 16 1 0 -1.300247 -1.716912 -1.366566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941143 3.5235345 2.3112584 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.2636006459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.583867265 A.U. after 12 cycles Convg = 0.5946D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007173043 0.008553964 -0.013904112 2 6 0.005238593 -0.008763573 0.018842791 3 6 -0.001264176 0.003038165 -0.006104033 4 6 0.006861432 -0.000038436 0.001003537 5 6 -0.021000859 0.001171476 -0.004109185 6 6 0.016483375 -0.000403070 0.006788452 7 1 -0.000095105 0.000625820 0.000272817 8 1 0.004815954 -0.002608232 0.005886389 9 1 -0.006661653 0.001737537 -0.004153217 10 1 0.000191393 -0.000751076 -0.000934626 11 1 0.000002797 0.000588751 0.000358454 12 1 0.000549537 -0.000886680 -0.000621353 13 1 -0.002251932 0.000749349 -0.004240116 14 1 -0.002118517 0.000161540 -0.002143076 15 1 0.002130152 -0.001447134 0.001573288 16 1 0.004292052 -0.001728401 0.001483988 ------------------------------------------------------------------- Cartesian Forces: Max 0.021000859 RMS 0.006206993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010143058 RMS 0.003810738 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 0.40598 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 D17 D35 D20 D36 1 0.16862 0.14387 -0.14387 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 0.00421 -0.00501 -0.02279 0.01387 4 R4 0.00312 -0.00471 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 -0.00397 -0.00589 0.00000 0.04732 9 R9 -0.00289 -0.00209 -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 -0.02420 -0.01858 0.00000 0.07897 19 A3 -0.00977 -0.02010 -0.00058 0.07943 20 A4 0.03912 0.00236 -0.00062 0.08679 21 A5 0.00276 0.02275 0.00042 0.08849 22 A6 -0.01696 -0.00515 0.00000 0.09238 23 A7 0.00020 -0.04824 0.00000 0.13628 24 A8 -0.00923 0.02997 0.00000 0.15304 25 A9 0.00925 0.01610 0.00282 0.15342 26 A10 -0.11065 -0.10458 -0.00691 0.15689 27 A11 0.02911 0.02392 0.00000 0.17994 28 A12 0.01265 0.02081 0.00758 0.31803 29 A13 -0.03814 -0.02623 -0.00095 0.34424 30 A14 -0.00101 0.00751 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11065 -0.10458 -0.00027 0.34438 33 A17 -0.00101 0.00751 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 0.40598 41 A25 0.10924 0.10494 -0.00216 0.41690 42 A26 0.00276 0.02275 -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 -0.01696 -0.00515 0.000001000.00000 47 D1 0.06193 0.06508 0.000001000.00000 48 D2 0.05962 0.07049 0.000001000.00000 49 D3 0.17229 0.13029 0.000001000.00000 50 D4 0.16998 0.13570 0.000001000.00000 51 D5 -0.00371 -0.01941 0.000001000.00000 52 D6 -0.00602 -0.01400 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 -0.00009 0.00071 0.000001000.00000 57 D11 -0.00980 -0.00088 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00971 0.00158 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00088 0.000001000.00000 62 D16 0.05935 0.05096 0.000001000.00000 63 D17 0.16921 0.14387 0.000001000.00000 64 D18 -0.00538 0.00123 0.000001000.00000 65 D19 0.05872 0.04775 0.000001000.00000 66 D20 0.16858 0.14065 0.000001000.00000 67 D21 -0.00601 -0.00198 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 -0.00169 -0.00357 0.000001000.00000 72 D26 -0.01104 -0.00203 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00935 -0.00154 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 0.00203 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 -0.06193 -0.06508 0.000001000.00000 84 D38 0.00371 0.01941 0.000001000.00000 85 D39 -0.17229 -0.13029 0.000001000.00000 86 D40 -0.05962 -0.07049 0.000001000.00000 87 D41 0.00602 0.01400 0.000001000.00000 88 D42 -0.16998 -0.13570 0.000001000.00000 RFO step: Lambda0=1.499565234D-07 Lambda=-2.01117144D-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)= 0.06183021 RMS(Int)= 0.00195181 Iteration 2 RMS(Cart)= 0.00281255 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 15. 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 4.45796 -0.00199 0.00000 -0.16959 -0.16956 4.28840 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 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 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 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 2.11494 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A3 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A4 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A5 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 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 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A12 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A13 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A14 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 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 2.08532 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 -3.09850 -0.00332 0.00000 -0.04691 -0.04709 3.13760 D4 0.33282 0.00056 0.00000 -0.00550 -0.00561 0.32722 D5 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37832 D6 3.13290 -0.00138 0.00000 -0.03844 -0.03842 3.09448 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 -2.12950 -0.00047 0.00000 -0.00825 -0.00925 -2.13875 D11 2.05304 -0.00057 0.00000 -0.01019 -0.01038 2.04267 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10064 0.00010 0.00000 0.00194 0.00112 2.10176 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05304 0.00057 0.00000 0.01019 0.01038 -2.04267 D16 -1.43763 0.01014 0.00000 0.10033 0.10041 -1.33722 D17 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D18 0.33003 0.00329 0.00000 0.04834 0.04835 0.37839 D19 1.41406 0.00619 0.00000 0.05865 0.05863 1.47269 D20 -0.37785 0.00220 0.00000 0.03622 0.03627 -0.34158 D21 -3.10146 -0.00066 0.00000 0.00666 0.00658 -3.09489 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10646 -0.00032 0.00000 0.00109 -0.00010 2.10635 D24 -2.13688 -0.00042 0.00000 -0.00776 -0.00786 -2.14474 D25 2.13688 0.00042 0.00000 0.00776 0.00786 2.14474 D26 -2.03985 0.00011 0.00000 0.00884 0.00776 -2.03209 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10646 0.00032 0.00000 -0.00109 0.00010 -2.10635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03985 -0.00011 0.00000 -0.00884 -0.00776 2.03209 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 -0.04835 -0.37839 D34 3.10146 0.00066 0.00000 -0.00666 -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 0.37832 D39 3.09850 0.00332 0.00000 0.04691 0.04709 -3.13760 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 0.00550 0.00561 -0.32722 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.174663 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-1.026060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698441 -2.717583 -0.197733 2 6 0 1.377483 -1.516662 -0.164519 3 6 0 0.917517 -0.448936 0.564692 4 6 0 -0.753454 0.183744 -0.896928 5 6 0 -0.530734 -0.794154 -1.833660 6 6 0 -0.944236 -2.095616 -1.634603 7 1 0 1.067174 -3.542927 -0.774720 8 1 0 2.091361 -1.322209 -0.947653 9 1 0 0.230055 -0.617462 -2.575760 10 1 0 -1.731787 -2.298568 -0.932970 11 1 0 -0.760503 -2.850914 -2.373412 12 1 0 0.012521 -2.959015 0.592798 13 1 0 1.457541 0.477613 0.591185 14 1 0 0.238126 -0.611574 1.380959 15 1 0 -1.533645 0.059272 -0.168831 16 1 0 -0.435993 1.194562 -1.065113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380005 0.000000 3 C 2.403341 1.372354 0.000000 4 C 3.318821 2.822888 2.308411 0.000000 5 C 2.808328 2.636160 2.822888 1.372354 0.000000 6 C 2.269322 2.808328 3.318821 2.403341 1.380005 7 H 1.072414 2.138782 3.374790 4.149422 3.351181 8 H 2.109426 1.077373 2.104211 3.219230 2.817664 9 H 3.207009 2.817664 3.219230 2.104211 1.077373 10 H 2.573355 3.296885 3.561312 2.668390 2.125331 11 H 2.622951 3.351181 4.149422 3.374790 2.138782 12 H 1.074111 2.125331 2.668390 3.561312 3.296885 13 H 3.377559 2.134158 1.072763 2.681294 3.383859 14 H 2.671972 2.122692 1.074391 2.608549 3.310325 15 H 3.562860 3.310325 2.608549 1.074391 2.122692 16 H 4.164633 3.383859 2.681294 1.072763 2.134158 6 7 8 9 10 6 C 0.000000 7 H 2.622951 0.000000 8 H 3.207009 2.451623 0.000000 9 H 2.109426 3.535938 2.571354 0.000000 10 H 1.074111 3.067190 3.945878 3.061650 0.000000 11 H 1.072414 2.524896 3.535938 2.451623 1.823006 12 H 2.573355 1.823006 3.061650 3.945878 2.409724 13 H 4.164633 4.264133 2.451349 3.568677 4.494668 14 H 3.562860 3.731904 3.059725 3.956732 3.475740 15 H 2.671972 4.484106 3.956732 3.059725 2.486479 16 H 3.377559 4.978719 3.568677 2.451349 3.728069 11 12 13 14 15 11 H 0.000000 12 H 3.067190 0.000000 13 H 4.978719 3.728069 0.000000 14 H 4.484106 2.486479 1.815776 0.000000 15 H 3.731904 3.475740 3.114455 2.447663 0.000000 16 H 4.264133 4.494668 2.615877 3.114455 1.815776 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195609 1.202735 1.134661 2 6 0 -0.452242 -0.001864 1.318080 3 6 0 0.195609 -1.200527 1.154205 4 6 0 0.195609 -1.200527 -1.154205 5 6 0 -0.452242 -0.001864 -1.318080 6 6 0 0.195609 1.202735 -1.134661 7 1 0 -0.323630 2.132322 1.262448 8 1 0 -1.529127 -0.002319 1.285677 9 1 0 -1.529127 -0.002319 -1.285677 10 1 0 1.266669 1.242949 -1.204862 11 1 0 -0.323630 2.132322 -1.262448 12 1 0 1.266669 1.242949 1.204862 13 1 0 -0.314651 -2.131559 1.307938 14 1 0 1.266882 -1.243458 1.223832 15 1 0 1.266882 -1.243458 -1.223832 16 1 0 -0.314651 -2.131559 -1.307938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045405 3.6400985 2.3575439 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.6233787193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.593933005 A.U. after 13 cycles Convg = 0.7480D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007660371 0.006148362 -0.012624507 2 6 0.003037259 -0.004665176 0.014101266 3 6 -0.001709423 0.002194490 -0.006846390 4 6 0.007228510 -0.001189682 0.000971732 5 6 -0.014922755 0.002135028 -0.001608583 6 6 0.014379274 -0.002196512 0.006653845 7 1 0.000817358 -0.000165025 0.001038371 8 1 0.003399353 -0.001949802 0.004895932 9 1 -0.005424556 0.001391196 -0.002822452 10 1 -0.000923236 -0.000235464 -0.001583705 11 1 -0.001056505 0.000544476 -0.000600720 12 1 0.001402558 -0.001116080 0.000450696 13 1 -0.000456398 0.000157576 -0.001628395 14 1 0.000066525 -0.000186663 -0.000351901 15 1 0.000245317 -0.000254359 -0.000195509 16 1 0.001577090 -0.000612364 0.000150322 ------------------------------------------------------------------- Cartesian Forces: Max 0.014922755 RMS 0.004949209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007121548 RMS 0.002557816 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23290 0.00594 0.01528 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 -0.17027 -0.17027 0.16832 R1 D17 D35 D36 D20 1 0.16832 0.14527 -0.14527 -0.14126 0.14126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16832 0.00237 -0.23290 2 R2 -0.57734 -0.55168 0.00000 0.00594 3 R3 0.00432 -0.00504 -0.01610 0.01528 4 R4 0.00322 -0.00473 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 -0.00387 -0.00595 0.00000 0.04981 9 R9 -0.00280 -0.00214 -0.00118 0.05382 10 R10 -0.05349 -0.17027 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 0.00322 -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 -0.02939 -0.02258 0.00000 0.08015 19 A3 -0.00963 -0.01990 0.00016 0.08059 20 A4 0.04059 0.00407 0.00000 0.08861 21 A5 0.00323 0.02008 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 0.03071 0.02379 0.00000 0.18398 28 A12 0.00905 0.01813 0.00497 0.31641 29 A13 -0.03873 -0.03028 -0.00031 0.34425 30 A14 0.00084 0.00408 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 0.00084 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 0.17268 0.12723 0.000001000.00000 50 D4 0.16934 0.13377 0.000001000.00000 51 D5 -0.00300 -0.02304 0.000001000.00000 52 D6 -0.00634 -0.01650 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 -0.00378 -0.00203 0.000001000.00000 57 D11 -0.01127 -0.00219 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00750 0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00219 0.000001000.00000 62 D16 0.05655 0.05206 0.000001000.00000 63 D17 0.16704 0.14527 0.000001000.00000 64 D18 -0.00711 0.00237 0.000001000.00000 65 D19 0.05674 0.04806 0.000001000.00000 66 D20 0.16723 0.14126 0.000001000.00000 67 D21 -0.00692 -0.00163 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 -0.00514 -0.00684 0.000001000.00000 72 D26 -0.01212 -0.00195 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00698 -0.00488 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00195 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 -0.16704 -0.14527 0.000001000.00000 82 D36 -0.16723 -0.14126 0.000001000.00000 83 D37 -0.06261 -0.05952 0.000001000.00000 84 D38 0.00300 0.02304 0.000001000.00000 85 D39 -0.17268 -0.12723 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=2.405449768D-05 Lambda=-1.17175078D-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)= 0.05810817 RMS(Int)= 0.00208336 Iteration 2 RMS(Cart)= 0.00298156 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051860 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 16. 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 4.28840 -0.00213 0.00000 -0.16755 -0.16754 4.12086 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 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 4.17245 R8 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R9 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 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 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A3 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A4 1.69024 0.00284 0.00000 0.03147 0.03153 1.72176 A5 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 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 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A12 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A13 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A14 1.63565 -0.00481 0.00000 -0.05619 -0.05586 1.57979 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 -0.05586 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 2.08532 -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 1.23724 D2 -1.46576 -0.00441 0.00000 -0.06938 -0.06937 -1.53513 D3 3.13760 -0.00140 0.00000 -0.03559 -0.03593 3.10167 D4 0.32722 0.00108 0.00000 0.00235 0.00209 0.32931 D5 -0.37832 -0.00444 0.00000 -0.10133 -0.10125 -0.47957 D6 3.09448 -0.00196 0.00000 -0.06339 -0.06323 3.03125 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 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D11 2.04267 -0.00038 0.00000 -0.01101 -0.01163 2.03103 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10176 -0.00021 0.00000 -0.00214 -0.00289 2.09887 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03103 D16 -1.33722 0.00712 0.00000 0.10479 0.10487 -1.23235 D17 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D18 0.37839 0.00333 0.00000 0.07410 0.07408 0.45247 D19 1.47269 0.00462 0.00000 0.06649 0.06647 1.53916 D20 -0.34158 0.00075 0.00000 0.01534 0.01544 -0.32615 D21 -3.09489 0.00082 0.00000 0.03580 0.03568 -3.05920 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 -2.15826 D25 2.14474 0.00050 0.00000 0.01259 0.01353 2.15826 D26 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02515 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10635 0.00053 0.00000 0.00559 0.00658 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03209 0.00003 0.00000 -0.00700 -0.00695 2.02515 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 0.37832 0.00444 0.00000 0.10133 0.10125 0.47957 D39 -3.13760 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 0.188102 0.001800 NO RMS Displacement 0.057931 0.001200 NO Predicted change in Energy=-6.586622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670922 -2.702096 -0.229581 2 6 0 1.390809 -1.527307 -0.135338 3 6 0 0.885128 -0.435281 0.528310 4 6 0 -0.713133 0.169869 -0.869710 5 6 0 -0.562346 -0.787784 -1.843787 6 6 0 -0.907578 -2.104429 -1.610314 7 1 0 1.061163 -3.535083 -0.781484 8 1 0 2.170807 -1.359818 -0.859499 9 1 0 0.130516 -0.587303 -2.644167 10 1 0 -1.671729 -2.326410 -0.889068 11 1 0 -0.750903 -2.848980 -2.366521 12 1 0 -0.041649 -2.943607 0.536783 13 1 0 1.432029 0.486819 0.563526 14 1 0 0.161919 -0.576063 1.309422 15 1 0 -1.450326 0.034382 -0.100829 16 1 0 -0.405763 1.182663 -1.044014 --------------------------------------------------------------------- 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 3.251701 2.801122 2.207964 0.000000 5 C 2.791273 2.698242 2.801122 1.374286 0.000000 6 C 2.180664 2.791273 3.251701 2.399736 1.381032 7 H 1.072731 2.134792 3.369766 4.108842 3.363321 8 H 2.109067 1.077432 2.105648 3.264531 2.960772 9 H 3.254938 2.960772 3.264531 2.105648 1.077432 10 H 2.462535 3.253585 3.481787 2.674077 2.123579 11 H 2.570929 3.363321 4.108842 3.369766 2.134792 12 H 1.073964 2.123579 2.674077 3.481787 3.253585 13 H 3.373053 2.132326 1.072665 2.599297 3.375989 14 H 2.673505 2.121878 1.073772 2.463889 3.242239 15 H 3.464763 3.242239 2.463889 1.073772 2.121878 16 H 4.112652 3.375989 2.599297 1.072665 2.132326 6 7 8 9 10 6 C 0.000000 7 H 2.570929 0.000000 8 H 3.254938 2.443189 0.000000 9 H 2.109067 3.609031 2.818618 0.000000 10 H 1.073964 2.990178 3.962355 3.058260 0.000000 11 H 1.072731 2.503331 3.609031 2.443189 1.817654 12 H 2.462535 1.817654 3.058260 3.962355 2.251919 13 H 4.112652 4.257029 2.445581 3.624496 4.433689 14 H 3.464763 3.733139 3.058451 3.953730 3.355493 15 H 2.673505 4.417234 3.953730 3.058451 2.498735 16 H 3.373053 4.947517 3.624496 2.445581 3.733667 11 12 13 14 15 11 H 0.000000 12 H 2.990178 0.000000 13 H 4.947517 3.733667 0.000000 14 H 4.417234 2.498735 1.816386 0.000000 15 H 3.733139 3.355493 2.992330 2.227283 0.000000 16 H 4.257029 4.433689 2.538870 2.992330 1.816386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189219 1.200624 1.090332 2 6 0 -0.439096 -0.001664 1.349121 3 6 0 0.189219 -1.199073 1.103982 4 6 0 0.189219 -1.199073 -1.103982 5 6 0 -0.439096 -0.001664 -1.349121 6 6 0 0.189219 1.200624 -1.090332 7 1 0 -0.325495 2.127875 1.251665 8 1 0 -1.514845 -0.000451 1.409309 9 1 0 -1.514845 -0.000451 -1.409309 10 1 0 1.261432 1.250532 -1.125960 11 1 0 -0.325495 2.127875 -1.251665 12 1 0 1.261432 1.250532 1.125960 13 1 0 -0.318976 -2.129112 1.269435 14 1 0 1.261825 -1.248172 1.113641 15 1 0 1.261825 -1.248172 -1.113641 16 1 0 -0.318976 -2.129112 -1.269435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342124 3.7510409 2.3998374 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.0351272384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.600099567 A.U. after 12 cycles Convg = 0.7596D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005641117 0.002378549 -0.009177661 2 6 0.001028382 -0.001233585 0.008553021 3 6 0.000229147 0.001408308 -0.004638256 4 6 0.004799502 -0.000322166 -0.000640510 5 6 -0.008378975 0.002328325 0.000324289 6 6 0.009627055 -0.003402442 0.004177600 7 1 0.000864147 -0.000595959 0.001169567 8 1 0.001919698 -0.001200327 0.003793459 9 1 -0.004045632 0.001058327 -0.001424489 10 1 -0.001768617 0.000202019 -0.002068964 11 1 -0.001349999 0.000242384 -0.000767174 12 1 0.002061500 -0.001248179 0.001281287 13 1 0.000449574 -0.000063829 0.000148921 14 1 0.002179936 -0.000615426 0.001573631 15 1 -0.001791208 0.000888169 -0.001899978 16 1 -0.000183394 0.000175832 -0.000404745 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627055 RMS 0.003280390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004513787 RMS 0.001554278 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 0.38467 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 0.16766 R1 D35 D17 D36 D20 1 0.16766 -0.14659 0.14659 -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 0.00429 -0.00505 0.00000 0.01501 4 R4 0.00319 -0.00473 -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 -0.00389 -0.00601 0.00000 0.05144 9 R9 -0.00282 -0.00218 -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 0.05403 0.16766 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 -0.03645 -0.02860 0.00000 0.08173 19 A3 -0.01122 -0.02141 -0.00043 0.08205 20 A4 0.04149 0.00697 0.00000 0.08645 21 A5 0.00304 0.01731 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 -0.08933 -0.00280 0.15920 27 A11 0.03552 0.02591 0.00000 0.18810 28 A12 0.00810 0.01765 0.00437 0.31457 29 A13 -0.03969 -0.03316 -0.00007 0.34425 30 A14 0.00113 -0.00053 0.00000 0.34437 31 A15 0.01675 0.00602 0.00000 0.34437 32 A16 -0.11130 -0.08933 -0.00010 0.34438 33 A17 0.00113 -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 0.01675 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04549 0.00000 0.38467 39 A23 0.00802 0.01349 0.00535 0.38979 40 A24 -0.00778 0.02811 0.00000 0.40582 41 A25 0.10787 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 0.06162 0.05144 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 0.17081 0.12323 0.000001000.00000 50 D4 0.16747 0.13158 0.000001000.00000 51 D5 -0.00293 -0.02865 0.000001000.00000 52 D6 -0.00628 -0.02031 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 -0.00807 -0.00587 0.000001000.00000 57 D11 -0.01341 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00533 -0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01341 0.00453 0.000001000.00000 62 D16 0.05513 0.05523 0.000001000.00000 63 D17 0.16578 0.14659 0.000001000.00000 64 D18 -0.00766 0.00591 0.000001000.00000 65 D19 0.05525 0.04980 0.000001000.00000 66 D20 0.16590 0.14116 0.000001000.00000 67 D21 -0.00754 0.00048 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 -0.00936 -0.01070 0.000001000.00000 72 D26 -0.01379 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00443 -0.00754 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01379 0.00316 0.000001000.00000 77 D31 -0.05513 -0.05523 0.000001000.00000 78 D32 -0.05525 -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 0.00293 0.02865 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 -0.16747 -0.13158 0.000001000.00000 RFO step: Lambda0=7.584133182D-05 Lambda=-3.87947305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800457 RMS(Int)= 0.00140369 Iteration 2 RMS(Cart)= 0.00187527 RMS(Int)= 0.00052613 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052613 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 16. 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 4.12086 -0.00024 0.00000 -0.11278 -0.11275 4.00811 R3 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 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 4.17245 0.00451 0.00000 -0.15004 -0.15008 4.02237 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 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 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A3 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A4 1.72176 0.00188 0.00000 0.03119 0.03136 1.75313 A5 1.60398 -0.00080 0.00000 0.00340 0.00375 1.60772 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 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A12 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A13 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A14 1.57979 -0.00071 0.00000 -0.00216 -0.00167 1.57812 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 1.57812 A18 1.72566 0.00178 0.00000 0.02854 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 0.00340 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 1.23724 -0.00330 0.00000 -0.08485 -0.08497 1.15227 D2 -1.53513 -0.00219 0.00000 -0.06523 -0.06523 -1.60036 D3 3.10167 -0.00011 0.00000 -0.02288 -0.02334 3.07832 D4 0.32931 0.00101 0.00000 -0.00326 -0.00360 0.32570 D5 -0.47957 -0.00327 0.00000 -0.11028 -0.11001 -0.58958 D6 3.03125 -0.00216 0.00000 -0.09066 -0.09027 2.94099 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 -2.15328 -0.00050 0.00000 -0.01395 -0.01459 -2.16788 D11 2.03103 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09887 -0.00030 0.00000 -0.00259 -0.00282 2.09606 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03103 0.00020 0.00000 0.01136 0.01178 -2.01925 D16 -1.23235 0.00368 0.00000 0.08101 0.08124 -1.15111 D17 -3.09766 0.00101 0.00000 0.01683 0.01732 -3.08034 D18 0.45247 0.00329 0.00000 0.10332 0.10301 0.55547 D19 1.53916 0.00261 0.00000 0.06127 0.06137 1.60053 D20 -0.32615 -0.00006 0.00000 -0.00291 -0.00256 -0.32870 D21 -3.05920 0.00221 0.00000 0.08357 0.08313 -2.97607 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 -2.15826 -0.00047 0.00000 -0.01605 -0.01684 -2.17510 D25 2.15826 0.00047 0.00000 0.01605 0.01684 2.17510 D26 -2.02515 -0.00007 0.00000 0.00763 0.00814 -2.01700 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02515 0.00007 0.00000 -0.00763 -0.00814 2.01700 D31 1.23235 -0.00368 0.00000 -0.08101 -0.08124 1.15111 D32 -1.53916 -0.00261 0.00000 -0.06127 -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 -0.08313 2.97607 D35 3.09766 -0.00101 0.00000 -0.01683 -0.01732 3.08034 D36 0.32615 0.00006 0.00000 0.00291 0.00256 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 0.02288 0.02334 -3.07832 D40 1.53513 0.00219 0.00000 0.06523 0.06523 1.60036 D41 -3.03125 0.00216 0.00000 0.09066 0.09027 -2.94099 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 0.171424 0.001800 NO RMS Displacement 0.037881 0.001200 NO Predicted change in Energy=-2.219497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653643 -2.693656 -0.253288 2 6 0 1.398870 -1.536607 -0.109917 3 6 0 0.861547 -0.420475 0.498963 4 6 0 -0.679227 0.162908 -0.848771 5 6 0 -0.589724 -0.783665 -1.849366 6 6 0 -0.881669 -2.112341 -1.596244 7 1 0 1.066239 -3.532895 -0.780784 8 1 0 2.231640 -1.393473 -0.778288 9 1 0 0.039803 -0.563578 -2.695516 10 1 0 -1.649165 -2.344129 -0.881767 11 1 0 -0.750919 -2.844864 -2.370275 12 1 0 -0.056455 -2.947177 0.511397 13 1 0 1.427619 0.489706 0.555233 14 1 0 0.138314 -0.554183 1.280329 15 1 0 -1.413844 0.033512 -0.077363 16 1 0 -0.396804 1.180488 -1.040613 --------------------------------------------------------------------- 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 2.784375 1.380290 0.000000 6 C 2.121000 2.782354 3.207975 2.403426 1.383720 7 H 1.073690 2.132105 3.371470 4.087815 3.382654 8 H 2.110965 1.077364 2.110746 3.301581 3.078826 9 H 3.298259 3.078826 3.301581 2.110746 1.077364 10 H 2.412484 3.246285 3.451164 2.688327 2.119837 11 H 2.545053 3.382654 4.087815 3.371470 2.132105 12 H 1.073897 2.119837 2.688327 3.451164 3.246285 13 H 3.374395 2.132884 1.073329 2.552808 3.387218 14 H 2.682330 2.118241 1.073069 2.390745 3.221443 15 H 3.426791 3.221443 2.390745 1.073069 2.118241 16 H 4.090515 3.387218 2.552808 1.073329 2.132884 6 7 8 9 10 6 C 0.000000 7 H 2.545053 0.000000 8 H 3.298259 2.436245 0.000000 9 H 2.110965 3.679214 3.027976 0.000000 10 H 1.073897 2.965937 3.996887 3.051665 0.000000 11 H 1.073690 2.510365 3.679214 2.436245 1.809209 12 H 2.412484 1.809209 3.051665 3.996887 2.200295 13 H 4.090515 4.254040 2.443582 3.688199 4.422917 14 H 3.426791 3.739246 3.053577 3.977077 3.327709 15 H 2.682330 4.400553 3.977077 3.053577 2.521035 16 H 3.374395 4.942063 3.688199 2.443582 3.743870 11 12 13 14 15 11 H 0.000000 12 H 2.965937 0.000000 13 H 4.942063 3.743870 0.000000 14 H 4.400553 2.521035 1.810463 0.000000 15 H 3.739246 3.327709 2.946559 2.144273 0.000000 16 H 4.254040 4.422917 2.520402 2.946559 1.810463 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705423 0.990109 1.060500 2 6 0 -0.379865 0.190859 1.373600 3 6 0 -0.379865 -1.154323 1.064273 4 6 0 -0.379865 -1.154323 -1.064273 5 6 0 -0.379865 0.190859 -1.373600 6 6 0 0.705423 0.990109 -1.060500 7 1 0 0.665639 2.045252 1.255182 8 1 0 -1.332032 0.674989 1.513988 9 1 0 -1.332032 0.674989 -1.513988 10 1 0 1.689314 0.561577 -1.100148 11 1 0 0.665639 2.045252 -1.255182 12 1 0 1.689314 0.561577 1.100148 13 1 0 -1.248263 -1.753934 1.260201 14 1 0 0.551190 -1.687757 1.072137 15 1 0 0.551190 -1.687757 -1.072137 16 1 0 -1.248263 -1.753934 -1.260201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469612 3.8171079 2.4160869 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.6693040478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602329676 A.U. after 14 cycles Convg = 0.1276D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346622 0.000400802 -0.002802613 2 6 -0.000558548 0.000175628 0.003451718 3 6 0.002965622 -0.001045587 -0.001113763 4 6 0.000463854 -0.000098342 -0.003302091 5 6 -0.003067573 0.001125620 0.001257043 6 6 0.002744691 -0.000769663 -0.000098603 7 1 0.000526149 -0.000185317 0.000440974 8 1 0.000211765 -0.000262678 0.001873778 9 1 -0.001831994 0.000511151 0.000086076 10 1 -0.000828984 -0.000059532 -0.000455608 11 1 -0.000502984 0.000204344 -0.000459221 12 1 0.000433767 -0.000537648 0.000648937 13 1 0.000522408 -0.000068958 0.000087997 14 1 0.001526607 -0.000475843 0.002032459 15 1 -0.002125082 0.000906796 -0.001161719 16 1 -0.000133075 0.000179228 -0.000485363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451718 RMS 0.001346653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005717719 RMS 0.000975303 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 0.02002 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 0.15836 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 D17 D36 D20 1 -0.16752 0.14563 -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 0.00413 0.00496 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01662 5 R5 -0.05324 0.16804 0.00000 0.02002 6 R6 0.00003 -0.02218 -0.00062 0.02377 7 R7 0.58276 -0.56913 0.00000 0.04093 8 R8 -0.00405 0.00597 0.00072 0.04941 9 R9 -0.00297 0.00230 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 -0.04325 0.03495 -0.00105 0.08230 19 A3 -0.01495 0.02542 0.00000 0.08265 20 A4 0.04230 -0.01040 0.00000 0.08660 21 A5 0.00167 -0.01703 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 0.15836 26 A10 -0.11005 0.08304 -0.00107 0.16055 27 A11 0.04259 -0.02970 0.00000 0.19133 28 A12 0.01201 -0.01980 0.00286 0.31232 29 A13 -0.04129 0.03370 0.00070 0.34426 30 A14 -0.00081 0.00179 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 0.01201 -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 -0.02764 0.00000 0.40623 41 A25 0.10925 -0.11323 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 0.16655 -0.11918 0.000001000.00000 50 D4 0.16463 -0.12867 0.000001000.00000 51 D5 -0.00434 0.03586 0.000001000.00000 52 D6 -0.00626 0.02637 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 -0.01144 0.00909 0.000001000.00000 57 D11 -0.01572 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00428 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01572 -0.00762 0.000001000.00000 62 D16 0.05607 -0.05855 0.000001000.00000 63 D17 0.16576 -0.14563 0.000001000.00000 64 D18 -0.00589 -0.01371 0.000001000.00000 65 D19 0.05492 -0.05232 0.000001000.00000 66 D20 0.16462 -0.13940 0.000001000.00000 67 D21 -0.00704 -0.00747 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 -0.01247 0.01311 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00320 0.00839 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00473 0.000001000.00000 77 D31 -0.05607 0.05855 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 -0.16576 0.14563 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 0.05282 0.000001000.00000 87 D41 0.00626 -0.02637 0.000001000.00000 88 D42 -0.16463 0.12867 0.000001000.00000 RFO step: Lambda0=4.682316514D-05 Lambda=-5.30116190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043553 RMS(Int)= 0.00014913 Iteration 2 RMS(Cart)= 0.00012384 RMS(Int)= 0.00010015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010015 ClnCor: largest displacement from symmetrization is 9.30D-09 for atom 11. 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 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 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 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R9 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 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 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A3 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A4 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A5 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 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 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A12 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A13 1.75437 0.00101 0.00000 0.01056 0.01065 1.76501 A14 1.57812 0.00089 0.00000 0.02412 0.02415 1.60228 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 1.57812 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 -0.01620 -0.01621 1.13606 D2 -1.60036 -0.00049 0.00000 -0.01294 -0.01294 -1.61329 D3 3.07832 0.00006 0.00000 -0.00816 -0.00819 3.07014 D4 0.32570 0.00047 0.00000 -0.00490 -0.00492 0.32078 D5 -0.58958 -0.00103 0.00000 -0.02805 -0.02805 -0.61762 D6 2.94099 -0.00061 0.00000 -0.02480 -0.02478 2.91621 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 -0.00025 2.16762 D10 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16762 D11 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09606 -0.00002 0.00000 0.00218 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D16 -1.15111 0.00124 0.00000 0.01431 0.01434 -1.13677 D17 -3.08034 0.00031 0.00000 -0.00166 -0.00155 -3.08189 D18 0.55547 0.00204 0.00000 0.04634 0.04624 0.60171 D19 1.60053 0.00089 0.00000 0.01145 0.01146 1.61200 D20 -0.32870 -0.00004 0.00000 -0.00453 -0.00443 -0.33313 D21 -2.97607 0.00169 0.00000 0.04347 0.04336 -2.93271 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 2.17510 -0.00003 0.00000 -0.00072 -0.00079 2.17431 D26 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01612 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01612 D31 1.15111 -0.00124 0.00000 -0.01431 -0.01434 1.13677 D32 -1.60053 -0.00089 0.00000 -0.01145 -0.01146 -1.61200 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 -3.07832 -0.00006 0.00000 0.00816 0.00819 -3.07014 D40 1.60036 0.00049 0.00000 0.01294 0.01294 1.61329 D41 -2.94099 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=-2.442768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654230 -2.694344 -0.254111 2 6 0 1.400917 -1.539852 -0.102176 3 6 0 0.858241 -0.417583 0.495553 4 6 0 -0.674795 0.162870 -0.845413 5 6 0 -0.598206 -0.782924 -1.850834 6 6 0 -0.881215 -2.112978 -1.597184 7 1 0 1.073218 -3.532022 -0.779932 8 1 0 2.242652 -1.400278 -0.759397 9 1 0 0.019257 -0.558434 -2.704228 10 1 0 -1.655138 -2.348620 -0.889837 11 1 0 -0.751688 -2.841057 -2.376200 12 1 0 -0.050553 -2.956164 0.513714 13 1 0 1.434777 0.486453 0.555093 14 1 0 0.154229 -0.552499 1.295394 15 1 0 -1.427748 0.046486 -0.088382 16 1 0 -0.398310 1.180516 -1.048331 --------------------------------------------------------------------- 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 2.785721 2.117856 0.000000 5 C 2.787767 2.761745 2.785721 1.382485 0.000000 6 C 2.121184 2.787767 3.206184 2.405671 1.383285 7 H 1.074124 2.129667 3.372359 4.088039 3.390874 8 H 2.110214 1.077004 2.111204 3.310941 3.105292 9 H 3.311853 3.105292 3.310941 2.111204 1.077004 10 H 2.420094 3.257911 3.459087 2.696410 2.119440 11 H 2.549783 3.390874 4.088039 3.372359 2.129667 12 H 1.074628 2.119440 2.696410 3.459087 3.257911 13 H 3.373653 2.130508 1.073882 2.552727 3.396001 14 H 2.690440 2.117143 1.074048 2.404597 3.243147 15 H 3.445903 3.243147 2.404597 1.074048 2.117143 16 H 4.093062 3.396001 2.552727 1.073882 2.130508 6 7 8 9 10 6 C 0.000000 7 H 2.549783 0.000000 8 H 3.311853 2.431528 0.000000 9 H 2.110214 3.695399 3.071572 0.000000 10 H 1.074628 2.975979 4.013619 3.049652 0.000000 11 H 1.074124 2.521069 3.695399 2.431528 1.807759 12 H 2.420094 1.807759 3.049652 4.013619 2.216701 13 H 4.093062 4.249842 2.437274 3.703871 4.435430 14 H 3.445903 3.745540 3.049984 4.001903 3.357841 15 H 2.690440 4.420270 4.001903 3.049984 2.535856 16 H 3.373653 4.944233 3.703871 2.437274 3.749604 11 12 13 14 15 11 H 0.000000 12 H 2.975979 0.000000 13 H 4.944233 3.749604 0.000000 14 H 4.420270 2.535856 1.807559 0.000000 15 H 3.745540 3.357841 2.966763 2.185468 0.000000 16 H 4.249842 4.435430 2.532370 2.966763 1.807559 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180877 1.202809 1.060592 2 6 0 -0.421155 -0.000709 1.380873 3 6 0 0.180877 -1.202862 1.058928 4 6 0 0.180877 -1.202862 -1.058928 5 6 0 -0.421155 -0.000709 -1.380873 6 6 0 0.180877 1.202809 -1.060592 7 1 0 -0.334453 2.123787 1.260534 8 1 0 -1.486959 0.000513 1.535786 9 1 0 -1.486959 0.000513 -1.535786 10 1 0 1.252271 1.271062 -1.108350 11 1 0 -0.334453 2.123787 -1.260534 12 1 0 1.252271 1.271062 1.108350 13 1 0 -0.327059 -2.126045 1.266185 14 1 0 1.252608 -1.264746 1.092734 15 1 0 1.252608 -1.264746 -1.092734 16 1 0 -0.327059 -2.126045 -1.266185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458942 3.8059729 2.4080186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.4551089350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602612773 A.U. after 14 cycles Convg = 0.2342D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002021124 -0.000281627 -0.000118142 2 6 -0.001437538 -0.000674140 0.001111176 3 6 0.002232774 -0.000297545 0.000424624 4 6 -0.000614364 0.000780467 -0.002065804 5 6 -0.001217123 -0.000757596 0.001303975 6 6 -0.000100369 0.000521634 -0.001973838 7 1 0.000172918 -0.000007466 0.000162076 8 1 -0.000064051 -0.000092329 0.000961782 9 1 -0.000915188 0.000229937 0.000217282 10 1 0.000538595 -0.000202905 0.000434114 11 1 -0.000159823 0.000118519 -0.000128976 12 1 -0.000504271 0.000191956 -0.000478094 13 1 0.000097144 0.000108590 -0.000272101 14 1 0.000064411 0.000074745 0.000467632 15 1 -0.000402089 0.000251377 0.000059579 16 1 0.000287852 0.000036382 -0.000105286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232774 RMS 0.000791236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213950 RMS 0.000538839 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 D17 D36 D20 1 0.16770 0.14402 -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 0.00404 0.00489 0.00000 0.01400 4 R4 0.00296 0.00463 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 -0.00414 0.00605 0.00076 0.04849 9 R9 -0.00306 0.00257 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 -0.04443 0.03629 0.00000 0.08253 19 A3 -0.01609 0.02702 -0.00058 0.08301 20 A4 0.04267 -0.01093 0.00000 0.08633 21 A5 0.00053 -0.01879 0.00007 0.09733 22 A6 -0.02182 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04597 -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 -0.10914 0.08164 -0.00021 0.16084 27 A11 0.04496 -0.03087 0.00000 0.19188 28 A12 0.01523 -0.02125 0.00226 0.31016 29 A13 -0.04240 0.03385 0.00044 0.34419 30 A14 -0.00185 -0.00023 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 -0.00023 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 -0.00018 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 -0.11403 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 0.05537 -0.04189 0.000001000.00000 48 D2 0.05443 -0.05150 0.000001000.00000 49 D3 0.16453 -0.11804 0.000001000.00000 50 D4 0.16358 -0.12765 0.000001000.00000 51 D5 -0.00578 0.03947 0.000001000.00000 52 D6 -0.00672 0.02986 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00091 0.000001000.00000 55 D9 0.01201 -0.00920 0.000001000.00000 56 D10 -0.01201 0.00920 0.000001000.00000 57 D11 -0.01631 0.00830 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00430 0.00091 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 -0.00830 0.000001000.00000 62 D16 0.05754 -0.05876 0.000001000.00000 63 D17 0.16618 -0.14402 0.000001000.00000 64 D18 -0.00411 -0.01786 0.000001000.00000 65 D19 0.05549 -0.05248 0.000001000.00000 66 D20 0.16413 -0.13774 0.000001000.00000 67 D21 -0.00616 -0.01157 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 -0.01250 0.01331 0.000001000.00000 72 D26 -0.01616 0.00529 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00366 0.00802 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01616 -0.00529 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 -0.16618 0.14402 0.000001000.00000 82 D36 -0.16413 0.13774 0.000001000.00000 83 D37 -0.05537 0.04189 0.000001000.00000 84 D38 0.00578 -0.03947 0.000001000.00000 85 D39 -0.16453 0.11804 0.000001000.00000 86 D40 -0.05443 0.05150 0.000001000.00000 87 D41 0.00672 -0.02986 0.000001000.00000 88 D42 -0.16358 0.12765 0.000001000.00000 RFO step: Lambda0=5.694788570D-07 Lambda=-1.24147891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750829 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 15. 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 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 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 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R9 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 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 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A4 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A5 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 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 0.00454 0.00450 1.81033 A11 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A12 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A13 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A14 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 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 -1.61329 -0.00057 0.00000 -0.01159 -0.01159 -1.62488 D3 3.07014 -0.00014 0.00000 -0.00400 -0.00401 3.06613 D4 0.32078 0.00006 0.00000 -0.00443 -0.00443 0.31635 D5 -0.61762 0.00014 0.00000 -0.00280 -0.00280 -0.62042 D6 2.91621 0.00034 0.00000 -0.00323 -0.00322 2.91299 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 -2.16762 -0.00009 0.00000 -0.00273 -0.00275 -2.17037 D11 2.01732 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09729 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00178 0.00179 -2.01553 D16 -1.13677 0.00087 0.00000 0.01054 0.01056 -1.12621 D17 -3.08189 0.00047 0.00000 0.00788 0.00790 -3.07399 D18 0.60171 0.00051 0.00000 0.01982 0.01982 0.62153 D19 1.61200 0.00071 0.00000 0.01150 0.01150 1.62350 D20 -0.33313 0.00031 0.00000 0.00884 0.00885 -0.32428 D21 -2.93271 0.00035 0.00000 0.02077 0.02076 -2.91195 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 2.17431 -0.00001 0.00000 -0.00226 -0.00227 2.17204 D26 -2.01612 0.00001 0.00000 0.00119 0.00120 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09276 -0.00002 0.00000 -0.00346 -0.00347 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01612 -0.00001 0.00000 -0.00119 -0.00120 2.01492 D31 1.13677 -0.00087 0.00000 -0.01054 -0.01056 1.12621 D32 -1.61200 -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 1.62488 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=-6.216241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654366 -2.696202 -0.257023 2 6 0 1.399469 -1.542162 -0.096596 3 6 0 0.855903 -0.415211 0.494193 4 6 0 -0.672495 0.163487 -0.842715 5 6 0 -0.604169 -0.783524 -1.849202 6 6 0 -0.879289 -2.115514 -1.598531 7 1 0 1.078057 -3.532747 -0.781071 8 1 0 2.248616 -1.404294 -0.744033 9 1 0 0.003295 -0.554147 -2.708044 10 1 0 -1.646677 -2.358414 -0.886535 11 1 0 -0.751164 -2.840148 -2.381114 12 1 0 -0.057872 -2.959984 0.503213 13 1 0 1.437200 0.486482 0.549369 14 1 0 0.156663 -0.543947 1.300190 15 1 0 -1.428868 0.056383 -0.086694 16 1 0 -0.393167 1.179514 -1.051676 --------------------------------------------------------------------- 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 2.785492 1.383660 0.000000 6 C 2.118712 2.788777 3.206465 2.409951 1.383012 7 H 1.074219 2.129376 3.375601 4.090278 3.395440 8 H 2.108990 1.076678 2.109772 3.316710 3.121720 9 H 3.319608 3.121720 3.316710 2.109772 1.076678 10 H 2.409395 3.251042 3.456205 2.703874 2.119865 11 H 2.551077 3.395440 4.090278 3.375601 2.129376 12 H 1.074627 2.119865 2.703874 3.456205 3.251042 13 H 3.375289 2.129340 1.074244 2.548143 3.396063 14 H 2.702743 2.119435 1.074774 2.404165 3.248835 15 H 3.456241 3.248835 2.404165 1.074774 2.119435 16 H 4.092674 3.396063 2.548143 1.074244 2.129340 6 7 8 9 10 6 C 0.000000 7 H 2.551077 0.000000 8 H 3.319608 2.429382 0.000000 9 H 2.108990 3.706804 3.101863 0.000000 10 H 1.074627 2.968898 4.012974 3.048882 0.000000 11 H 1.074219 2.527030 3.706804 2.429382 1.807699 12 H 2.409395 1.807699 3.048882 4.012974 2.194900 13 H 4.092674 4.248912 2.430291 3.708063 4.434585 14 H 3.456241 3.756798 3.048821 4.011179 3.365425 15 H 2.702743 4.432683 4.011179 3.048821 2.553121 16 H 3.375289 4.944000 3.708063 2.430291 3.757059 11 12 13 14 15 11 H 0.000000 12 H 2.968898 0.000000 13 H 4.944000 3.757059 0.000000 14 H 4.432683 2.553121 1.807012 0.000000 15 H 3.756798 3.365425 2.967138 2.190377 0.000000 16 H 4.248912 4.434585 2.528613 2.967138 1.807012 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373405 1.159586 1.059356 2 6 0 -0.373405 -0.184786 1.383991 3 6 0 0.694796 -1.000692 1.055724 4 6 0 0.694796 -1.000692 -1.055724 5 6 0 -0.373405 -0.184786 -1.383991 6 6 0 -0.373405 1.159586 -1.059356 7 1 0 -1.244093 1.754706 1.263515 8 1 0 -1.326894 -0.656193 1.550932 9 1 0 -1.326894 -0.656193 -1.550932 10 1 0 0.555107 1.699249 -1.097450 11 1 0 -1.244093 1.754706 -1.263515 12 1 0 0.555107 1.699249 1.097450 13 1 0 0.641038 -2.053119 1.264306 14 1 0 1.686929 -0.589288 1.095189 15 1 0 1.686929 -0.589288 -1.095189 16 1 0 0.641038 -2.053119 -1.264306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390029 3.8092909 2.4037620 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.3894264607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602691313 A.U. after 14 cycles Convg = 0.1368D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002724814 0.000123989 0.001331219 2 6 -0.001224193 -0.001162422 0.000310735 3 6 0.001213552 -0.000108464 0.000778158 4 6 -0.000814534 0.000659431 -0.000995835 5 6 -0.000687367 -0.001365680 0.000780303 6 6 -0.001301737 0.001648563 -0.002190856 7 1 0.000125120 0.000098097 0.000112511 8 1 -0.000064749 -0.000092780 0.000386238 9 1 -0.000387757 0.000029520 0.000103699 10 1 0.000368094 -0.000034698 0.000183409 11 1 -0.000070210 0.000172055 -0.000058347 12 1 -0.000199542 0.000180226 -0.000313109 13 1 0.000051674 -0.000080526 -0.000093819 14 1 0.000047109 0.000029504 -0.000173138 15 1 0.000168156 -0.000016328 -0.000067256 16 1 0.000051571 -0.000080487 -0.000093909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724814 RMS 0.000781820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311042 RMS 0.000411158 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 --- -0.23356 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 D17 D35 D42 D4 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 -0.23356 2 R2 -0.58397 0.58170 0.00000 0.00587 3 R3 0.00403 0.00480 0.00000 0.01392 4 R4 0.00295 0.00424 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 -0.00415 0.00642 0.00061 0.04505 9 R9 -0.00307 0.00301 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 -0.04492 0.03525 0.00000 0.08272 19 A3 -0.01561 0.02715 0.00024 0.08325 20 A4 0.04287 -0.00549 0.00000 0.08654 21 A5 0.00004 -0.02650 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 0.04550 -0.03571 0.00000 0.19254 28 A12 0.01610 -0.02147 0.00141 0.30449 29 A13 -0.04308 0.03630 -0.00013 0.34422 30 A14 -0.00144 0.00508 0.00000 0.34437 31 A15 0.02192 -0.01250 0.00000 0.34437 32 A16 -0.10911 0.08707 -0.00007 0.34439 33 A17 -0.00144 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 0.02192 -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 -0.02925 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 0.16408 -0.12133 0.000001000.00000 50 D4 0.16329 -0.13071 0.000001000.00000 51 D5 -0.00624 0.03245 0.000001000.00000 52 D6 -0.00703 0.02307 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 -0.01277 0.00691 0.000001000.00000 57 D11 -0.01652 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00375 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00623 0.000001000.00000 62 D16 0.05722 -0.04474 0.000001000.00000 63 D17 0.16589 -0.13415 0.000001000.00000 64 D18 -0.00406 0.00586 0.000001000.00000 65 D19 0.05512 -0.03827 0.000001000.00000 66 D20 0.16379 -0.12769 0.000001000.00000 67 D21 -0.00615 0.01232 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 -0.01270 0.01163 0.000001000.00000 72 D26 -0.01638 0.00676 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 0.00488 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00676 0.000001000.00000 77 D31 -0.05722 0.04474 0.000001000.00000 78 D32 -0.05512 0.03827 0.000001000.00000 79 D33 0.00406 -0.00586 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 -0.05453 0.05488 0.000001000.00000 84 D38 0.00624 -0.03245 0.000001000.00000 85 D39 -0.16408 0.12133 0.000001000.00000 86 D40 -0.05374 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=5.592781641D-06 Lambda=-6.34774921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446419 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 11. 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 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 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 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 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 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A3 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A4 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A5 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 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 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A12 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A13 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A14 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 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 -1.62488 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D3 3.06613 -0.00006 0.00000 0.00186 0.00186 3.06799 D4 0.31635 0.00000 0.00000 -0.00225 -0.00226 0.31409 D5 -0.62042 0.00010 0.00000 0.00154 0.00154 -0.61888 D6 2.91299 0.00016 0.00000 -0.00258 -0.00258 2.91041 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 -2.17037 -0.00002 0.00000 -0.00130 -0.00130 -2.17167 D11 2.01553 0.00001 0.00000 -0.00057 -0.00057 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D16 -1.12621 0.00039 0.00000 0.00260 0.00260 -1.12361 D17 -3.07399 0.00014 0.00000 0.00774 0.00773 -3.06625 D18 0.62153 0.00010 0.00000 0.00780 0.00780 0.62933 D19 1.62350 0.00032 0.00000 0.00700 0.00700 1.63050 D20 -0.32428 0.00007 0.00000 0.01214 0.01213 -0.31215 D21 -2.91195 0.00003 0.00000 0.01220 0.01220 -2.89974 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 2.17204 0.00001 0.00000 -0.00377 -0.00377 2.16828 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 0.00003 0.00000 -0.00356 -0.00356 -2.09979 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01512 D31 1.12621 -0.00039 0.00000 -0.00260 -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 -0.00780 -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 1.62488 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 0.004463 0.001200 NO Predicted change in Energy=-2.898411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656645 -2.696604 -0.256312 2 6 0 1.401455 -1.543906 -0.093420 3 6 0 0.856787 -0.417092 0.496410 4 6 0 -0.675316 0.163009 -0.843739 5 6 0 -0.607867 -0.783116 -1.850999 6 6 0 -0.880210 -2.114704 -1.600619 7 1 0 1.082195 -3.533382 -0.778065 8 1 0 2.255369 -1.406657 -0.735414 9 1 0 -0.005868 -0.550485 -2.713346 10 1 0 -1.644330 -2.359336 -0.886137 11 1 0 -0.754370 -2.838003 -2.384531 12 1 0 -0.058714 -2.959698 0.500821 13 1 0 1.437521 0.485170 0.546121 14 1 0 0.160730 -0.543311 1.305232 15 1 0 -1.433433 0.060287 -0.089202 16 1 0 -0.390726 1.177400 -1.053070 --------------------------------------------------------------------- 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 3.208828 2.408905 1.382023 7 H 1.074019 2.128070 3.374368 4.093466 3.401685 8 H 2.109365 1.077109 2.110134 3.326335 3.135515 9 H 3.328929 3.135515 3.326335 2.110134 1.077109 10 H 2.409340 3.251174 3.455334 2.702408 2.118887 11 H 2.557396 3.401685 4.093466 3.374368 2.128070 12 H 1.074341 2.118887 2.702408 3.455334 3.251174 13 H 3.373033 2.127784 1.074151 2.549428 3.396814 14 H 2.705739 2.120570 1.074532 2.411626 3.257306 15 H 3.463640 3.257306 2.411626 1.074532 2.120570 16 H 4.091420 3.396814 2.549428 1.074151 2.127784 6 7 8 9 10 6 C 0.000000 7 H 2.557396 0.000000 8 H 3.328929 2.429222 0.000000 9 H 2.109365 3.718450 3.123850 0.000000 10 H 1.074341 2.970522 4.017210 3.048803 0.000000 11 H 1.074019 2.537175 3.718450 2.429222 1.807301 12 H 2.409340 1.807301 3.048803 4.017210 2.190494 13 H 4.091420 4.245997 2.426977 3.712152 4.431748 14 H 3.463640 3.758956 3.049118 4.022037 3.370206 15 H 2.705739 4.440425 4.022037 3.049118 2.556201 16 H 3.373033 4.943338 3.712152 2.426977 3.756047 11 12 13 14 15 11 H 0.000000 12 H 2.970522 0.000000 13 H 4.943338 3.756047 0.000000 14 H 4.440425 2.556201 1.806715 0.000000 15 H 3.758956 3.370206 2.970949 2.202302 0.000000 16 H 4.245997 4.431748 2.525684 2.970949 1.806715 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372940 1.159165 1.061566 2 6 0 -0.372940 -0.183772 1.387917 3 6 0 0.694073 -1.000532 1.058284 4 6 0 0.694073 -1.000532 -1.058284 5 6 0 -0.372940 -0.183772 -1.387917 6 6 0 -0.372940 1.159165 -1.061566 7 1 0 -1.242225 1.754986 1.268587 8 1 0 -1.325735 -0.655013 1.561925 9 1 0 -1.325735 -0.655013 -1.561925 10 1 0 0.555844 1.698085 -1.095247 11 1 0 -1.242225 1.754986 -1.268587 12 1 0 0.555844 1.698085 1.095247 13 1 0 0.635216 -2.053382 1.262842 14 1 0 1.687745 -0.593841 1.101151 15 1 0 1.687745 -0.593841 -1.101151 16 1 0 0.635216 -2.053382 -1.262842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430852 3.7927891 2.3976265 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.2504104564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602722341 A.U. after 10 cycles Convg = 0.8108D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002635918 -0.000566225 0.001329489 2 6 -0.001164385 -0.000600409 -0.000229275 3 6 0.001140921 0.000682120 0.000281197 4 6 -0.000041816 0.001129940 -0.000753357 5 6 0.000027768 -0.001051794 0.000813516 6 6 -0.001569756 0.001026170 -0.002349267 7 1 0.000016733 -0.000052585 -0.000098797 8 1 -0.000538024 -0.000111799 0.000324018 9 1 -0.000315574 -0.000196025 0.000518598 10 1 0.000252477 -0.000078808 0.000318084 11 1 0.000068896 -0.000072335 -0.000053169 12 1 -0.000334951 0.000143610 -0.000195746 13 1 0.000129327 -0.000008993 0.000241827 14 1 -0.000431979 -0.000036081 -0.000381267 15 1 0.000355889 -0.000334392 0.000307892 16 1 -0.000231442 0.000127605 -0.000073743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635918 RMS 0.000754171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001707160 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 0.475981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D39 D3 1 0.17101 0.14366 -0.14366 0.11669 -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 0.00406 0.00428 0.00032 0.01319 4 R4 0.00298 0.00313 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 -0.00412 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 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 -0.04521 0.03531 0.00000 0.08277 19 A3 -0.01544 0.02886 -0.00035 0.08318 20 A4 0.04289 0.00542 0.00000 0.08658 21 A5 0.00034 -0.04684 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 0.04523 -0.04587 0.00000 0.19256 28 A12 0.01638 -0.01228 0.00164 0.29429 29 A13 -0.04330 0.02289 0.00006 0.34423 30 A14 -0.00085 0.02094 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 0.00034 -0.04684 -0.00150 0.47598 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 0.05516 -0.06706 0.000001000.00000 48 D2 0.05405 -0.09403 0.000001000.00000 49 D3 0.16450 -0.11669 0.000001000.00000 50 D4 0.16338 -0.14366 0.000001000.00000 51 D5 -0.00576 0.04105 0.000001000.00000 52 D6 -0.00688 0.01408 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 -0.01301 0.00080 0.000001000.00000 57 D11 -0.01652 0.00315 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00351 -0.00235 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00315 0.000001000.00000 62 D16 0.05653 -0.03221 0.000001000.00000 63 D17 0.16534 -0.10248 0.000001000.00000 64 D18 -0.00467 0.04338 0.000001000.00000 65 D19 0.05479 -0.00679 0.000001000.00000 66 D20 0.16360 -0.07706 0.000001000.00000 67 D21 -0.00641 0.06880 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 -0.01256 -0.00424 0.000001000.00000 72 D26 -0.01644 0.00664 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00388 -0.01088 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01644 -0.00664 0.000001000.00000 77 D31 -0.05653 0.03221 0.000001000.00000 78 D32 -0.05479 0.00679 0.000001000.00000 79 D33 0.00467 -0.04338 0.000001000.00000 80 D34 0.00641 -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 0.00576 -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=1.123928348D-05 Lambda=-4.10815224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211146 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 ClnCor: largest displacement from symmetrization is 6.71D-09 for atom 11. 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 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 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 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 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 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A3 2.07149 0.00010 0.00000 0.00034 0.00034 2.07183 A4 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A5 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 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 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A12 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A13 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A14 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 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 0.00034 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 3.06799 -0.00015 0.00000 0.00394 0.00394 3.07193 D4 0.31409 -0.00018 0.00000 -0.00434 -0.00434 0.30975 D5 -0.61888 0.00024 0.00000 0.00840 0.00841 -0.61047 D6 2.91041 0.00021 0.00000 0.00013 0.00012 2.91054 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 -2.17167 -0.00005 0.00000 -0.00095 -0.00095 -2.17262 D11 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00088 -0.00087 2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00008 0.00008 -2.01488 D16 -1.12361 0.00018 0.00000 -0.00282 -0.00283 -1.12644 D17 -3.06625 -0.00012 0.00000 0.00249 0.00249 -3.06376 D18 0.62933 -0.00034 0.00000 -0.00638 -0.00639 0.62295 D19 1.63050 0.00021 0.00000 0.00561 0.00561 1.63610 D20 -0.31215 -0.00009 0.00000 0.01093 0.01093 -0.30122 D21 -2.89974 -0.00031 0.00000 0.00205 0.00205 -2.89770 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 2.16828 0.00013 0.00000 -0.00117 -0.00117 2.16711 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09979 0.00013 0.00000 -0.00064 -0.00064 -2.10043 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 1.12361 -0.00018 0.00000 0.00282 0.00283 1.12644 D32 -1.63050 -0.00021 0.00000 -0.00561 -0.00561 -1.63610 D33 -0.62933 0.00034 0.00000 0.00638 0.00639 -0.62295 D34 2.89974 0.00031 0.00000 -0.00205 -0.00205 2.89770 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 -0.00840 -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=-1.495054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657191 -2.698246 -0.256744 2 6 0 1.399654 -1.543539 -0.093876 3 6 0 0.859094 -0.416987 0.499097 4 6 0 -0.677848 0.164945 -0.845285 5 6 0 -0.607217 -0.783677 -1.849311 6 6 0 -0.880492 -2.116033 -1.601775 7 1 0 1.083510 -3.534895 -0.778258 8 1 0 2.255277 -1.406669 -0.732926 9 1 0 -0.008149 -0.549668 -2.712772 10 1 0 -1.642321 -2.362120 -0.885302 11 1 0 -0.754856 -2.838834 -2.386300 12 1 0 -0.060681 -2.960977 0.498179 13 1 0 1.439111 0.485985 0.545414 14 1 0 0.161935 -0.541326 1.307201 15 1 0 -1.434508 0.063135 -0.089227 16 1 0 -0.389831 1.178477 -1.054384 --------------------------------------------------------------------- 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 3.213499 2.792767 2.123251 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 1.074107 2.129279 3.376885 4.098255 3.402192 8 H 2.109217 1.076665 2.108715 3.329537 3.135013 9 H 3.330336 3.135013 3.329537 2.108715 1.076665 10 H 2.407452 3.248083 3.457915 2.705156 2.119490 11 H 2.559033 3.402192 4.098255 3.376885 2.129279 12 H 1.074373 2.119490 2.705156 3.457915 3.248083 13 H 3.375527 2.128195 1.074208 2.553159 3.396204 14 H 2.709891 2.121178 1.074487 2.416040 3.257897 15 H 3.468212 3.257897 2.416040 1.074487 2.121178 16 H 4.094078 3.396204 2.553159 1.074208 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.559033 0.000000 8 H 3.330336 2.429905 0.000000 9 H 2.109217 3.720974 3.126874 0.000000 10 H 1.074373 2.969346 4.015890 3.048795 0.000000 11 H 1.074107 2.539663 3.720974 2.429905 1.807719 12 H 2.407452 1.807719 3.048795 4.015890 2.185002 13 H 4.094078 4.248063 2.425370 3.712535 4.433269 14 H 3.468212 3.762963 3.048445 4.023578 3.373084 15 H 2.709891 4.445334 4.023578 3.048445 2.561012 16 H 3.375527 4.945994 3.712535 2.425370 3.759408 11 12 13 14 15 11 H 0.000000 12 H 2.969346 0.000000 13 H 4.945994 3.759408 0.000000 14 H 4.445334 2.561012 1.807448 0.000000 15 H 3.762963 3.373084 2.973088 2.205451 0.000000 16 H 4.248063 4.433269 2.526643 2.973088 1.807448 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372516 1.160820 1.062138 2 6 0 -0.372516 -0.183090 1.386224 3 6 0 0.693355 -1.002539 1.061626 4 6 0 0.693355 -1.002539 -1.061626 5 6 0 -0.372516 -0.183090 -1.386224 6 6 0 -0.372516 1.160820 -1.062138 7 1 0 -1.241198 1.757443 1.269832 8 1 0 -1.324771 -0.653210 1.563437 9 1 0 -1.324771 -0.653210 -1.563437 10 1 0 0.556852 1.698994 -1.092501 11 1 0 -1.241198 1.757443 -1.269832 12 1 0 0.556852 1.698994 1.092501 13 1 0 0.631014 -2.055799 1.263322 14 1 0 1.688164 -0.598572 1.102725 15 1 0 1.688164 -0.598572 -1.102725 16 1 0 0.631014 -2.055799 -1.263322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358317 3.7906707 2.3941871 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.1582591403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602739961 A.U. after 10 cycles Convg = 0.4555D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716058 0.000069762 0.000975167 2 6 -0.000458843 -0.000518553 0.000797018 3 6 0.001097409 -0.000041859 -0.000001583 4 6 -0.000067782 0.000399318 -0.001020790 5 6 -0.000914344 -0.000346086 0.000398585 6 6 -0.000948503 0.001078645 -0.001355559 7 1 0.000089567 0.000108870 -0.000016547 8 1 -0.000420334 -0.000069353 -0.000096634 9 1 0.000081218 -0.000259256 0.000342080 10 1 0.000041622 0.000005287 0.000038717 11 1 0.000054071 0.000122309 -0.000047596 12 1 -0.000035389 0.000034446 -0.000028645 13 1 0.000189163 -0.000208016 0.000310648 14 1 -0.000490548 -0.000014076 -0.000463711 15 1 0.000443002 -0.000367546 0.000352876 16 1 -0.000376367 0.000006110 -0.000184028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716058 RMS 0.000542642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001589206 RMS 0.000299816 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 -0.50255 -0.17484 -0.17484 0.16986 R5 D42 D4 A25 A1 1 0.16986 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 0.00411 0.00376 0.00048 0.00816 4 R4 0.00303 0.00246 0.00000 0.01394 5 R5 -0.05307 0.16986 -0.00045 0.01872 6 R6 0.00001 -0.02096 0.00000 0.01989 7 R7 0.58325 -0.50255 0.00008 0.04103 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00299 0.00240 0.00000 0.05289 10 R10 -0.05307 0.16986 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 0.10965 -0.11697 -0.00017 0.08200 18 A2 -0.04503 0.04157 0.00000 0.08273 19 A3 -0.01509 0.03181 0.00029 0.08338 20 A4 0.04294 -0.00011 0.00000 0.08659 21 A5 0.00073 -0.05809 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 0.04465 -0.04235 0.00000 0.19256 28 A12 0.01588 -0.00242 0.00108 0.28365 29 A13 -0.04327 0.00505 -0.00003 0.34424 30 A14 -0.00013 0.01884 0.00000 0.34437 31 A15 0.02161 -0.00820 0.00000 0.34437 32 A16 -0.11005 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 -0.05809 -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 0.05602 -0.04106 0.000001000.00000 48 D2 0.05443 -0.09117 0.000001000.00000 49 D3 0.16532 -0.10376 0.000001000.00000 50 D4 0.16373 -0.15387 0.000001000.00000 51 D5 -0.00508 0.08697 0.000001000.00000 52 D6 -0.00667 0.03686 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 -0.01297 0.00143 0.000001000.00000 57 D11 -0.01634 0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00337 -0.00412 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01634 -0.00555 0.000001000.00000 62 D16 0.05529 -0.05729 0.000001000.00000 63 D17 0.16470 -0.09729 0.000001000.00000 64 D18 -0.00566 0.01079 0.000001000.00000 65 D19 0.05408 -0.00826 0.000001000.00000 66 D20 0.16349 -0.04826 0.000001000.00000 67 D21 -0.00687 0.05983 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 -0.01250 -0.01408 0.000001000.00000 72 D26 -0.01638 0.00342 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00388 -0.01749 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00342 0.000001000.00000 77 D31 -0.05529 0.05729 0.000001000.00000 78 D32 -0.05408 0.00826 0.000001000.00000 79 D33 0.00566 -0.01079 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 -0.03686 0.000001000.00000 88 D42 -0.16373 0.15387 0.000001000.00000 RFO step: Lambda0=3.956657292D-06 Lambda=-5.98294020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427693 RMS(Int)= 0.00002581 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 ClnCor: largest displacement from symmetrization is 5.47D-08 for atom 12. 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 0.01898 0.01898 4.03328 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 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 0.03294 0.03294 4.04530 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R9 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 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 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A3 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A4 1.76539 0.00020 0.00000 -0.00029 -0.00029 1.76509 A5 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 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 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A12 2.07347 0.00003 0.00000 0.00489 0.00482 2.07829 A13 1.75968 0.00031 0.00000 -0.00580 -0.00579 1.75389 A14 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A15 1.99894 0.00009 0.00000 0.00420 0.00413 2.00307 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 -0.00580 -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 2.00307 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 -0.00029 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 3.07193 -0.00015 0.00000 0.00538 0.00538 3.07732 D4 0.30975 0.00000 0.00000 -0.00846 -0.00846 0.30129 D5 -0.61047 -0.00013 0.00000 0.01167 0.01167 -0.59879 D6 2.91054 0.00003 0.00000 -0.00217 -0.00217 2.90837 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 0.00002 0.00000 0.00045 0.00044 -2.09524 D9 2.17262 -0.00002 0.00000 -0.00067 -0.00067 2.17195 D10 -2.17262 0.00002 0.00000 0.00067 0.00067 -2.17195 D11 2.01488 0.00004 0.00000 0.00112 0.00112 2.01600 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09569 -0.00002 0.00000 -0.00045 -0.00044 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01488 -0.00004 0.00000 -0.00112 -0.00112 -2.01600 D16 -1.12644 0.00028 0.00000 -0.00566 -0.00565 -1.13209 D17 -3.06376 -0.00015 0.00000 0.00412 0.00413 -3.05963 D18 0.62295 -0.00026 0.00000 -0.01719 -0.01722 0.60573 D19 1.63610 0.00011 0.00000 0.00801 0.00802 1.64413 D20 -0.30122 -0.00032 0.00000 0.01779 0.01781 -0.28341 D21 -2.89770 -0.00044 0.00000 -0.00352 -0.00354 -2.90124 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10043 -0.00011 0.00000 0.00161 0.00162 2.10205 D24 -2.16711 -0.00010 0.00000 0.00311 0.00312 -2.16399 D25 2.16711 0.00010 0.00000 -0.00311 -0.00312 2.16399 D26 -2.01565 -0.00001 0.00000 -0.00150 -0.00150 -2.01715 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10043 0.00011 0.00000 -0.00161 -0.00162 -2.10205 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00150 0.00150 2.01715 D31 1.12644 -0.00028 0.00000 0.00566 0.00565 1.13209 D32 -1.63610 -0.00011 0.00000 -0.00801 -0.00802 -1.64413 D33 -0.62295 0.00026 0.00000 0.01719 0.01722 -0.60573 D34 2.89770 0.00044 0.00000 0.00352 0.00354 2.90124 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 0.59879 D39 -3.07193 0.00015 0.00000 -0.00538 -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 -0.30129 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.013287 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-2.805323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660970 -2.698725 -0.253341 2 6 0 1.402188 -1.543830 -0.093078 3 6 0 0.864679 -0.420925 0.504771 4 6 0 -0.684879 0.165785 -0.850647 5 6 0 -0.608185 -0.782642 -1.851577 6 6 0 -0.883982 -2.113759 -1.604731 7 1 0 1.086811 -3.535311 -0.774846 8 1 0 2.261510 -1.408740 -0.727804 9 1 0 -0.013964 -0.547177 -2.718190 10 1 0 -1.643207 -2.359455 -0.885453 11 1 0 -0.758307 -2.836693 -2.388794 12 1 0 -0.059443 -2.959116 0.499885 13 1 0 1.441282 0.484066 0.546105 14 1 0 0.160483 -0.542930 1.306854 15 1 0 -1.434756 0.061076 -0.088522 16 1 0 -0.391331 1.177948 -1.056903 --------------------------------------------------------------------- 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 2.802239 2.140681 0.000000 5 C 2.799373 2.777288 2.802239 1.381034 0.000000 6 C 2.134319 2.799373 3.220792 2.409275 1.381619 7 H 1.073864 2.128442 3.374339 4.103991 3.407279 8 H 2.109716 1.076828 2.108591 3.342967 3.144839 9 H 3.340684 3.144839 3.342967 2.108591 1.076828 10 H 2.413276 3.250774 3.461230 2.701192 2.119199 11 H 2.567789 3.407279 4.103991 3.374339 2.128442 12 H 1.074313 2.119199 2.701192 3.461230 3.250774 13 H 3.373152 2.126604 1.073865 2.563743 3.399080 14 H 2.707794 2.122131 1.074297 2.423164 3.259447 15 H 3.469256 3.259447 2.423164 1.074297 2.122131 16 H 4.096540 3.399080 2.563743 1.073865 2.126604 6 7 8 9 10 6 C 0.000000 7 H 2.567789 0.000000 8 H 3.340684 2.429904 0.000000 9 H 2.109716 3.730580 3.143518 0.000000 10 H 1.074313 2.974537 4.021880 3.049214 0.000000 11 H 1.073864 2.548991 3.730580 2.429904 1.808546 12 H 2.413276 1.808546 3.049214 4.021880 2.187936 13 H 4.096540 4.245698 2.424528 3.719788 4.432723 14 H 3.469256 3.761104 3.050209 4.028824 3.370351 15 H 2.707794 4.445598 4.028824 3.050209 2.556857 16 H 3.373152 4.947653 3.719788 2.424528 3.756302 11 12 13 14 15 11 H 0.000000 12 H 2.974537 0.000000 13 H 4.947653 3.756302 0.000000 14 H 4.445598 2.556857 1.809393 0.000000 15 H 3.761104 3.370351 2.975444 2.203789 0.000000 16 H 4.245698 4.432723 2.531714 2.975444 1.809393 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179342 1.204851 1.067159 2 6 0 -0.416124 0.000302 1.388644 3 6 0 0.179342 -1.204421 1.070341 4 6 0 0.179342 -1.204421 -1.070341 5 6 0 -0.416124 0.000302 -1.388644 6 6 0 0.179342 1.204851 -1.067159 7 1 0 -0.335518 2.124152 1.274495 8 1 0 -1.477268 -0.000106 1.571759 9 1 0 -1.477268 -0.000106 -1.571759 10 1 0 1.251030 1.274967 -1.093968 11 1 0 -0.335518 2.124152 -1.274495 12 1 0 1.251030 1.274967 1.093968 13 1 0 -0.343988 -2.121528 1.265857 14 1 0 1.250379 -1.281878 1.101894 15 1 0 1.250379 -1.281878 -1.101894 16 1 0 -0.343988 -2.121528 -1.265857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417178 3.7626616 2.3854305 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9437065948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602761530 A.U. after 13 cycles Convg = 0.4013D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172813 -0.000641807 -0.000623149 2 6 0.000020417 0.000292394 0.001483490 3 6 0.001256542 0.000486449 -0.000584064 4 6 0.000668149 0.000709232 -0.001098740 5 6 -0.001244813 0.000771448 0.000376777 6 6 0.000324841 -0.000830233 -0.000187845 7 1 0.000036190 -0.000114828 0.000011803 8 1 -0.000772098 0.000068639 -0.000183826 9 1 0.000232765 -0.000311832 0.000695140 10 1 -0.000070785 -0.000017086 -0.000134409 11 1 -0.000058117 -0.000079121 -0.000070689 12 1 0.000119822 -0.000089255 0.000032317 13 1 0.000229841 -0.000067199 0.000700884 14 1 -0.000266533 -0.000105294 -0.000442636 15 1 0.000376748 -0.000348860 0.000120050 16 1 -0.000680155 0.000277353 -0.000095102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483490 RMS 0.000531221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001085150 RMS 0.000313523 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 --- -0.22626 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 --- 0.17284 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 -0.17379 -0.17379 0.17202 R5 D42 D4 A25 A1 1 0.17202 0.14069 -0.14069 -0.11931 -0.11931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17379 -0.00055 -0.22626 2 R2 -0.58136 0.63215 0.00000 0.00584 3 R3 0.00418 0.00371 -0.00002 0.01020 4 R4 0.00309 0.00237 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 -0.00401 0.00645 -0.00041 0.04466 9 R9 -0.00292 0.00254 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 -0.17379 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 0.10898 -0.11931 -0.00023 0.08204 18 A2 -0.04471 0.04240 0.00000 0.08277 19 A3 -0.01473 0.03079 -0.00011 0.08289 20 A4 0.04291 -0.00502 0.00000 0.08666 21 A5 0.00147 -0.05221 -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 0.17284 27 A11 0.04346 -0.03838 0.00000 0.19220 28 A12 0.01457 -0.00483 0.00174 0.28452 29 A13 -0.04299 0.00602 -0.00005 0.34424 30 A14 0.00083 0.01833 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 0.00083 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 0.05765 -0.03564 0.000001000.00000 48 D2 0.05541 -0.07064 0.000001000.00000 49 D3 0.16655 -0.10569 0.000001000.00000 50 D4 0.16431 -0.14069 0.000001000.00000 51 D5 -0.00403 0.08714 0.000001000.00000 52 D6 -0.00627 0.05213 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 -0.01276 0.00336 0.000001000.00000 57 D11 -0.01606 0.00642 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00331 -0.00306 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 -0.00642 0.000001000.00000 62 D16 0.05404 -0.06405 0.000001000.00000 63 D17 0.16394 -0.10687 0.000001000.00000 64 D18 -0.00704 0.00253 0.000001000.00000 65 D19 0.05351 -0.03027 0.000001000.00000 66 D20 0.16341 -0.07309 0.000001000.00000 67 D21 -0.00756 0.03631 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 -0.01243 -0.01023 0.000001000.00000 72 D26 -0.01620 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00377 -0.01362 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00339 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 0.10687 0.000001000.00000 82 D36 -0.16341 0.07309 0.000001000.00000 83 D37 -0.05765 0.03564 0.000001000.00000 84 D38 0.00403 -0.08714 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 -0.16431 0.14069 0.000001000.00000 RFO step: Lambda0=1.327628140D-06 Lambda=-3.59053340D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260064 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 12. 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 4.03328 -0.00008 0.00000 0.00312 0.00312 4.03640 R3 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 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 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R9 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 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 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A3 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A4 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A5 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 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 1.80125 A11 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A12 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A13 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A14 1.60017 -0.00027 0.00000 -0.00220 -0.00221 1.59796 A15 2.00307 -0.00003 0.00000 0.00008 0.00008 2.00315 A16 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A17 1.60017 -0.00027 0.00000 -0.00220 -0.00221 1.59796 A18 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 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 2.00307 -0.00003 0.00000 0.00008 0.00008 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 3.07732 -0.00015 0.00000 -0.00083 -0.00083 3.07649 D4 0.30129 0.00010 0.00000 0.00036 0.00036 0.30165 D5 -0.59879 -0.00023 0.00000 0.00309 0.00310 -0.59570 D6 2.90837 0.00002 0.00000 0.00428 0.00428 2.91265 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00001 0.00000 -0.00042 -0.00041 -2.09566 D9 2.17195 0.00004 0.00000 -0.00079 -0.00079 2.17116 D10 -2.17195 -0.00004 0.00000 0.00079 0.00079 -2.17116 D11 2.01600 -0.00003 0.00000 0.00038 0.00037 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00001 0.00000 0.00042 0.00041 2.09566 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01600 0.00003 0.00000 -0.00038 -0.00037 -2.01637 D16 -1.13209 0.00030 0.00000 -0.00288 -0.00288 -1.13497 D17 -3.05963 -0.00026 0.00000 -0.00476 -0.00476 -3.06439 D18 0.60573 -0.00018 0.00000 -0.00715 -0.00715 0.59858 D19 1.64413 0.00006 0.00000 -0.00414 -0.00414 1.63999 D20 -0.28341 -0.00050 0.00000 -0.00602 -0.00602 -0.28943 D21 -2.90124 -0.00042 0.00000 -0.00841 -0.00841 -2.90964 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10205 -0.00025 0.00000 -0.00214 -0.00214 2.09991 D24 -2.16399 -0.00028 0.00000 -0.00231 -0.00231 -2.16630 D25 2.16399 0.00028 0.00000 0.00231 0.00231 2.16630 D26 -2.01715 0.00003 0.00000 0.00017 0.00017 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10205 0.00025 0.00000 0.00214 0.00214 -2.09991 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01715 -0.00003 0.00000 -0.00017 -0.00017 2.01698 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 -0.60573 0.00018 0.00000 0.00715 0.00715 -0.59858 D34 2.90124 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 0.59879 0.00023 0.00000 -0.00309 -0.00310 0.59570 D39 -3.07732 0.00015 0.00000 0.00083 0.00083 -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 -0.30129 -0.00010 0.00000 -0.00036 -0.00036 -0.30165 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.009892 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-1.729451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661036 -2.699972 -0.252652 2 6 0 1.400615 -1.543152 -0.094041 3 6 0 0.865936 -0.419645 0.505324 4 6 0 -0.684939 0.167563 -0.851246 5 6 0 -0.606958 -0.783024 -1.850091 6 6 0 -0.885112 -2.114554 -1.605087 7 1 0 1.086052 -3.535747 -0.776303 8 1 0 2.256487 -1.407216 -0.732592 9 1 0 -0.008730 -0.549536 -2.714006 10 1 0 -1.644884 -2.360562 -0.886563 11 1 0 -0.757109 -2.837871 -2.388539 12 1 0 -0.058784 -2.961108 0.500818 13 1 0 1.443162 0.484932 0.548973 14 1 0 0.159958 -0.542082 1.305504 15 1 0 -1.433157 0.061120 -0.088014 16 1 0 -0.393705 1.180425 -1.057758 --------------------------------------------------------------------- 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 3.223774 2.801685 2.142500 0.000000 5 C 2.798984 2.773419 2.801685 1.381082 0.000000 6 C 2.135971 2.798984 3.223774 2.411722 1.382161 7 H 1.073950 2.129523 3.376553 4.105670 3.405406 8 H 2.108797 1.076449 2.107455 3.338562 3.136517 9 H 3.336349 3.136517 3.338562 2.107455 1.076449 10 H 2.415431 3.251356 3.465361 2.704470 2.119977 11 H 2.567521 3.405406 4.105670 3.376553 2.129523 12 H 1.074268 2.119977 2.704470 3.465361 3.251356 13 H 3.376083 2.128004 1.073943 2.567128 3.400913 14 H 2.708398 2.121343 1.074096 2.422605 3.256377 15 H 3.469349 3.256377 2.422605 1.074096 2.121343 16 H 4.100995 3.400913 2.567128 1.073943 2.128004 6 7 8 9 10 6 C 0.000000 7 H 2.567521 0.000000 8 H 3.336349 2.429501 0.000000 9 H 2.108797 3.724338 3.129349 0.000000 10 H 1.074268 2.975101 4.019114 3.048994 0.000000 11 H 1.073950 2.546287 3.724338 2.429501 1.808839 12 H 2.415431 1.808839 3.048994 4.019114 2.191162 13 H 4.100995 4.248499 2.425723 3.718218 4.437750 14 H 3.469349 3.762127 3.049217 4.023055 3.371867 15 H 2.708398 4.444953 4.023055 3.049217 2.558721 16 H 3.376083 4.950877 3.718218 2.425723 3.759435 11 12 13 14 15 11 H 0.000000 12 H 2.975101 0.000000 13 H 4.950877 3.759435 0.000000 14 H 4.444953 2.558721 1.809339 0.000000 15 H 3.762127 3.371867 2.976337 2.200855 0.000000 16 H 4.248499 4.437750 2.537593 2.976337 1.809339 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179273 1.206071 1.067985 2 6 0 -0.415899 0.000022 1.386709 3 6 0 0.179273 -1.205649 1.071250 4 6 0 0.179273 -1.205649 -1.071250 5 6 0 -0.415899 0.000022 -1.386709 6 6 0 0.179273 1.206071 -1.067985 7 1 0 -0.337198 2.125057 1.273144 8 1 0 -1.477535 -0.000293 1.564674 9 1 0 -1.477535 -0.000293 -1.564674 10 1 0 1.250817 1.277365 -1.095581 11 1 0 -0.337198 2.125057 -1.273144 12 1 0 1.250817 1.277365 1.095581 13 1 0 -0.342261 -2.123436 1.268796 14 1 0 1.250301 -1.281351 1.100427 15 1 0 1.250301 -1.281351 -1.100427 16 1 0 -0.342261 -2.123436 -1.268796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348056 3.7649468 2.3843120 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9030011280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602784024 A.U. after 10 cycles Convg = 0.5071D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379798 0.000194764 -0.000719175 2 6 0.000139723 0.000068697 0.001643785 3 6 0.001029271 -0.000208676 -0.000625377 4 6 0.000441100 0.000014023 -0.001139858 5 6 -0.001486230 0.000684332 0.000221544 6 6 0.000754729 -0.000234802 0.000273210 7 1 0.000128528 0.000020963 0.000129190 8 1 -0.000353084 0.000038863 -0.000190598 9 1 0.000207065 -0.000173226 0.000299371 10 1 -0.000145321 -0.000008734 -0.000155602 11 1 -0.000116268 0.000113650 -0.000084936 12 1 0.000146136 -0.000119089 0.000099340 13 1 0.000195039 -0.000187510 0.000422352 14 1 -0.000228228 -0.000064567 -0.000166823 15 1 0.000138245 -0.000203325 0.000153735 16 1 -0.000470906 0.000064637 -0.000160159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643785 RMS 0.000478580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931375 RMS 0.000222000 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 0.27509 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37145 0.38503 0.40693 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 R13 1 0.59993 -0.56542 0.17645 0.17645 -0.17413 R1 D4 D42 A25 A1 1 -0.17413 -0.13790 0.13790 -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 0.59993 0.00000 0.00584 3 R3 0.00416 0.00382 0.00000 0.01404 4 R4 0.00308 0.00244 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 -0.56542 0.00000 0.04081 8 R8 -0.00402 0.00681 -0.00024 0.04128 9 R9 -0.00294 0.00342 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 -0.01840 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 -0.04435 0.03885 0.00000 0.08271 19 A3 -0.01458 0.02716 -0.00002 0.08288 20 A4 0.04294 0.00573 0.00000 0.08664 21 A5 0.00120 -0.05356 -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 0.04347 -0.04720 0.00000 0.19222 28 A12 0.01427 -0.00287 0.00098 0.27509 29 A13 -0.04289 0.00070 0.00000 0.34423 30 A14 0.00062 0.03140 0.00000 0.34437 31 A15 0.02062 -0.01065 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 0.00070 0.00000 0.34441 35 A19 0.01427 -0.00287 0.00004 0.34477 36 A20 0.04347 -0.04720 -0.00006 0.34498 37 A21 0.02062 -0.01065 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 0.40693 41 A25 0.10911 -0.10849 0.00060 0.41678 42 A26 0.00120 -0.05356 -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 0.05721 -0.05491 0.000001000.00000 48 D2 0.05512 -0.08716 0.000001000.00000 49 D3 0.16640 -0.10565 0.000001000.00000 50 D4 0.16431 -0.13790 0.000001000.00000 51 D5 -0.00434 0.06431 0.000001000.00000 52 D6 -0.00643 0.03206 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00337 0.00529 0.000001000.00000 55 D9 0.01262 0.00204 0.000001000.00000 56 D10 -0.01262 -0.00204 0.000001000.00000 57 D11 -0.01599 0.00326 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00337 -0.00529 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01599 -0.00326 0.000001000.00000 62 D16 0.05422 -0.04537 0.000001000.00000 63 D17 0.16426 -0.08638 0.000001000.00000 64 D18 -0.00679 0.04458 0.000001000.00000 65 D19 0.05355 -0.01387 0.000001000.00000 66 D20 0.16359 -0.05487 0.000001000.00000 67 D21 -0.00746 0.07609 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00362 0.02108 0.000001000.00000 70 D24 0.01250 0.01717 0.000001000.00000 71 D25 -0.01250 -0.01717 0.000001000.00000 72 D26 -0.01613 0.00391 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00362 -0.02108 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01613 -0.00391 0.000001000.00000 77 D31 -0.05422 0.04537 0.000001000.00000 78 D32 -0.05355 0.01387 0.000001000.00000 79 D33 0.00679 -0.04458 0.000001000.00000 80 D34 0.00746 -0.07609 0.000001000.00000 81 D35 -0.16426 0.08638 0.000001000.00000 82 D36 -0.16359 0.05487 0.000001000.00000 83 D37 -0.05721 0.05491 0.000001000.00000 84 D38 0.00434 -0.06431 0.000001000.00000 85 D39 -0.16640 0.10565 0.000001000.00000 86 D40 -0.05512 0.08716 0.000001000.00000 87 D41 0.00643 -0.03206 0.000001000.00000 88 D42 -0.16431 0.13790 0.000001000.00000 RFO step: Lambda0=3.158996907D-06 Lambda=-2.16812227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219130 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 2.85D-08 for atom 15. 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 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 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 4.05360 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 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 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A3 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A4 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A5 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 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 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A11 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A12 2.07720 -0.00006 0.00000 -0.00077 -0.00077 2.07644 A13 1.75579 0.00040 0.00000 0.00307 0.00307 1.75887 A14 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 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 1.75579 0.00040 0.00000 0.00307 0.00307 1.75887 A19 2.07720 -0.00006 0.00000 -0.00077 -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 -1.63540 D3 3.07649 -0.00007 0.00000 -0.00220 -0.00220 3.07429 D4 0.30165 0.00020 0.00000 0.00013 0.00013 0.30178 D5 -0.59570 -0.00035 0.00000 0.00201 0.00201 -0.59369 D6 2.91265 -0.00007 0.00000 0.00434 0.00434 2.91699 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09566 -0.00001 0.00000 -0.00088 -0.00088 -2.09654 D9 2.17116 -0.00001 0.00000 -0.00153 -0.00153 2.16963 D10 -2.17116 0.00001 0.00000 0.00153 0.00153 -2.16963 D11 2.01637 0.00000 0.00000 0.00066 0.00065 2.01702 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09566 0.00001 0.00000 0.00088 0.00088 2.09654 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00066 -0.00065 -2.01702 D16 -1.13497 0.00038 0.00000 -0.00148 -0.00148 -1.13645 D17 -3.06439 -0.00012 0.00000 -0.00549 -0.00549 -3.06989 D18 0.59858 0.00003 0.00000 -0.00646 -0.00646 0.59211 D19 1.63999 0.00011 0.00000 -0.00398 -0.00398 1.63601 D20 -0.28943 -0.00040 0.00000 -0.00799 -0.00799 -0.29742 D21 -2.90964 -0.00024 0.00000 -0.00896 -0.00896 -2.91861 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09991 -0.00014 0.00000 -0.00195 -0.00194 2.09797 D24 -2.16630 -0.00014 0.00000 -0.00205 -0.00205 -2.16835 D25 2.16630 0.00014 0.00000 0.00205 0.00205 2.16835 D26 -2.01698 0.00000 0.00000 0.00011 0.00011 -2.01687 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09991 0.00014 0.00000 0.00195 0.00194 -2.09797 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00000 0.00000 -0.00011 -0.00011 2.01687 D31 1.13497 -0.00038 0.00000 0.00148 0.00148 1.13645 D32 -1.63999 -0.00011 0.00000 0.00398 0.00398 -1.63601 D33 -0.59858 -0.00003 0.00000 0.00646 0.00646 -0.59211 D34 2.90964 0.00024 0.00000 0.00896 0.00896 2.91861 D35 3.06439 0.00012 0.00000 0.00549 0.00549 3.06989 D36 0.28943 0.00040 0.00000 0.00799 0.00799 0.29742 D37 -1.13611 0.00032 0.00000 -0.00100 -0.00100 -1.13711 D38 0.59570 0.00035 0.00000 -0.00201 -0.00201 0.59369 D39 -3.07649 0.00007 0.00000 0.00220 0.00220 -3.07429 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 0.007449 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-9.268493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662583 -2.700119 -0.250333 2 6 0 1.401244 -1.543336 -0.093497 3 6 0 0.867398 -0.419818 0.505611 4 6 0 -0.685340 0.168096 -0.852589 5 6 0 -0.607560 -0.782742 -1.850623 6 6 0 -0.887371 -2.113260 -1.606096 7 1 0 1.086887 -3.534976 -0.775787 8 1 0 2.254732 -1.407190 -0.735288 9 1 0 -0.006164 -0.551147 -2.712922 10 1 0 -1.646732 -2.359691 -0.887242 11 1 0 -0.757316 -2.836705 -2.388934 12 1 0 -0.057727 -2.961336 0.502680 13 1 0 1.445742 0.483721 0.552614 14 1 0 0.158067 -0.542625 1.302936 15 1 0 -1.430928 0.059016 -0.086978 16 1 0 -0.397647 1.181684 -1.059822 --------------------------------------------------------------------- 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 3.225874 2.803400 2.145075 0.000000 5 C 2.801879 2.775120 2.803400 1.380657 0.000000 6 C 2.141228 2.801879 3.225874 2.411052 1.381436 7 H 1.073835 2.128607 3.375553 4.106023 3.406055 8 H 2.107554 1.076509 2.106995 3.337560 3.134744 9 H 3.336113 3.134744 3.337560 2.106995 1.076509 10 H 2.419603 3.253709 3.467564 2.704659 2.120082 11 H 2.570677 3.406055 4.106023 3.375553 2.128607 12 H 1.074294 2.120082 2.704659 3.467564 3.253709 13 H 3.375633 2.128004 1.073813 2.572106 3.405220 14 H 2.705912 2.120598 1.074225 2.421311 3.254040 15 H 3.467319 3.254040 2.421311 1.074225 2.120598 16 H 4.104602 3.405220 2.572106 1.073813 2.128004 6 7 8 9 10 6 C 0.000000 7 H 2.570677 0.000000 8 H 3.336113 2.427545 0.000000 9 H 2.107554 3.721624 3.123379 0.000000 10 H 1.074294 2.977648 4.018926 3.048836 0.000000 11 H 1.073835 2.547726 3.721624 2.427545 1.809331 12 H 2.419603 1.809331 3.048836 4.018926 2.195176 13 H 4.104602 4.247747 2.426665 3.720579 4.440898 14 H 3.467319 3.760047 3.049235 4.019223 3.369853 15 H 2.705912 4.441917 4.019223 3.049235 2.556783 16 H 3.375633 4.952918 3.720579 2.426665 3.759167 11 12 13 14 15 11 H 0.000000 12 H 2.977648 0.000000 13 H 4.952918 3.759167 0.000000 14 H 4.441917 2.556783 1.809552 0.000000 15 H 3.760047 3.369853 2.977362 2.195163 0.000000 16 H 4.247747 4.440898 2.546603 2.977362 1.809552 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179230 1.205632 1.070614 2 6 0 -0.415875 -0.000087 1.387560 3 6 0 0.179230 -1.205419 1.072538 4 6 0 0.179230 -1.205419 -1.072538 5 6 0 -0.415875 -0.000087 -1.387560 6 6 0 0.179230 1.205632 -1.070614 7 1 0 -0.338712 2.124080 1.273863 8 1 0 -1.478208 0.000009 1.561689 9 1 0 -1.478208 0.000009 -1.561689 10 1 0 1.250758 1.277801 -1.097588 11 1 0 -0.338712 2.124080 -1.273863 12 1 0 1.250758 1.277801 1.097588 13 1 0 -0.339991 -2.123666 1.273301 14 1 0 1.250641 -1.278982 1.097581 15 1 0 1.250641 -1.278982 -1.097581 16 1 0 -0.339991 -2.123666 -1.273301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369204 3.7575251 2.3819869 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8577650202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602792452 A.U. after 10 cycles Convg = 0.3564D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602055 -0.000042542 -0.000842260 2 6 0.000197317 0.000054149 0.000947017 3 6 0.000350937 0.000167590 -0.000382867 4 6 0.000400627 0.000148776 -0.000339402 5 6 -0.000856067 0.000452992 0.000025609 6 6 0.000784054 -0.000567365 0.000370187 7 1 0.000084677 -0.000092002 0.000145097 8 1 -0.000163068 0.000003236 0.000082247 9 1 -0.000066289 -0.000033407 0.000166901 10 1 -0.000078642 -0.000010689 -0.000172011 11 1 -0.000173570 0.000005778 -0.000080795 12 1 0.000157205 -0.000099988 0.000034287 13 1 0.000103383 -0.000034930 0.000232626 14 1 0.000097008 -0.000040857 -0.000018984 15 1 -0.000003461 -0.000002816 -0.000106866 16 1 -0.000232055 0.000092077 -0.000060786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947017 RMS 0.000322337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515110 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 0.15532 Eigenvalues --- 0.15865 0.19219 0.24375 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 --- 0.40892 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 R13 1 0.62453 -0.54747 -0.18087 -0.18087 0.17250 R1 D42 D4 A25 A1 1 0.17250 -0.11608 0.11608 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 -0.54747 0.00000 0.00584 3 R3 0.00413 -0.00423 0.00000 0.01406 4 R4 0.00304 -0.00250 0.00010 0.01543 5 R5 -0.05310 -0.18087 0.00000 0.01981 6 R6 0.00003 0.01827 -0.00001 0.02663 7 R7 0.58334 0.62453 -0.00015 0.03799 8 R8 -0.00406 -0.00744 0.00000 0.04073 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05310 -0.18087 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 -0.04405 -0.04016 0.00000 0.08273 19 A3 -0.01438 -0.01991 -0.00008 0.08274 20 A4 0.04292 -0.01150 0.00000 0.08670 21 A5 0.00072 0.04449 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 0.01219 0.00049 0.15532 26 A10 -0.11027 -0.09338 0.00000 0.15865 27 A11 0.04368 0.05261 0.00000 0.19219 28 A12 0.01401 -0.00013 0.00088 0.24375 29 A13 -0.04281 0.01632 -0.00002 0.34421 30 A14 0.00014 -0.05314 0.00000 0.34437 31 A15 0.02053 0.01198 0.00000 0.34437 32 A16 -0.11027 -0.09338 -0.00001 0.34440 33 A17 0.00014 -0.05314 0.00000 0.34441 34 A18 -0.04281 0.01632 0.00000 0.34441 35 A19 0.01401 -0.00013 -0.00012 0.34485 36 A20 0.04368 0.05261 0.00004 0.34495 37 A21 0.02053 0.01198 0.00000 0.34598 38 A22 0.00007 -0.03286 -0.00053 0.36480 39 A23 0.00689 0.01219 0.00000 0.38511 40 A24 -0.00686 0.01325 0.00000 0.40696 41 A25 0.10955 0.10545 -0.00044 0.40892 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 0.05576 0.000001000.00000 48 D2 0.05472 0.07537 0.000001000.00000 49 D3 0.16588 0.09647 0.000001000.00000 50 D4 0.16415 0.11608 0.000001000.00000 51 D5 -0.00500 -0.05342 0.000001000.00000 52 D6 -0.00672 -0.03381 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00340 -0.00954 0.000001000.00000 55 D9 0.01260 -0.00742 0.000001000.00000 56 D10 -0.01260 0.00742 0.000001000.00000 57 D11 -0.01600 -0.00212 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00340 0.00954 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01600 0.00212 0.000001000.00000 62 D16 0.05502 0.04509 0.000001000.00000 63 D17 0.16488 0.06552 0.000001000.00000 64 D18 -0.00618 -0.07394 0.000001000.00000 65 D19 0.05397 0.02569 0.000001000.00000 66 D20 0.16383 0.04611 0.000001000.00000 67 D21 -0.00723 -0.09334 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00340 -0.03052 0.000001000.00000 70 D24 0.01267 -0.02814 0.000001000.00000 71 D25 -0.01267 0.02814 0.000001000.00000 72 D26 -0.01607 -0.00238 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00340 0.03052 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01607 0.00238 0.000001000.00000 77 D31 -0.05502 -0.04509 0.000001000.00000 78 D32 -0.05397 -0.02569 0.000001000.00000 79 D33 0.00618 0.07394 0.000001000.00000 80 D34 0.00723 0.09334 0.000001000.00000 81 D35 -0.16488 -0.06552 0.000001000.00000 82 D36 -0.16383 -0.04611 0.000001000.00000 83 D37 -0.05645 -0.05576 0.000001000.00000 84 D38 0.00500 0.05342 0.000001000.00000 85 D39 -0.16588 -0.09647 0.000001000.00000 86 D40 -0.05472 -0.07537 0.000001000.00000 87 D41 0.00672 0.03381 0.000001000.00000 88 D42 -0.16415 -0.11608 0.000001000.00000 RFO step: Lambda0=1.797171219D-06 Lambda=-8.49863911D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139063 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 3.28D-08 for atom 16. 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 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 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 4.05360 0.00052 0.00000 -0.00159 -0.00159 4.05201 R8 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R9 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 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 1.80267 A2 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A3 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A4 1.76122 0.00017 0.00000 0.00072 0.00072 1.76194 A5 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 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 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A12 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A13 1.75887 0.00026 0.00000 0.00183 0.00183 1.76070 A14 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 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 0.00183 0.00183 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 0.00039 0.00038 1.80267 A26 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A27 1.76122 0.00017 0.00000 0.00072 0.00072 1.76194 A28 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A29 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A30 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 D1 1.13711 -0.00023 0.00000 -0.00193 -0.00193 1.13518 D2 -1.63540 -0.00008 0.00000 -0.00277 -0.00277 -1.63817 D3 3.07429 0.00000 0.00000 -0.00082 -0.00082 3.07347 D4 0.30178 0.00015 0.00000 -0.00165 -0.00165 0.30013 D5 -0.59369 -0.00023 0.00000 -0.00147 -0.00147 -0.59516 D6 2.91699 -0.00008 0.00000 -0.00231 -0.00231 2.91468 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09654 0.00001 0.00000 -0.00011 -0.00011 -2.09665 D9 2.16963 0.00004 0.00000 0.00035 0.00035 2.16997 D10 -2.16963 -0.00004 0.00000 -0.00035 -0.00035 -2.16997 D11 2.01702 -0.00003 0.00000 -0.00046 -0.00046 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09654 -0.00001 0.00000 0.00011 0.00011 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01702 0.00003 0.00000 0.00046 0.00046 -2.01657 D16 -1.13645 0.00028 0.00000 0.00175 0.00175 -1.13470 D17 -3.06989 -0.00003 0.00000 -0.00110 -0.00110 -3.07099 D18 0.59211 0.00016 0.00000 0.00156 0.00156 0.59367 D19 1.63601 0.00013 0.00000 0.00261 0.00261 1.63862 D20 -0.29742 -0.00017 0.00000 -0.00024 -0.00024 -0.29766 D21 -2.91861 0.00002 0.00000 0.00242 0.00242 -2.91619 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09797 -0.00009 0.00000 -0.00072 -0.00072 2.09724 D24 -2.16835 -0.00010 0.00000 -0.00115 -0.00115 -2.16950 D25 2.16835 0.00010 0.00000 0.00115 0.00115 2.16950 D26 -2.01687 0.00001 0.00000 0.00042 0.00043 -2.01644 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09797 0.00009 0.00000 0.00072 0.00072 -2.09724 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01687 -0.00001 0.00000 -0.00042 -0.00043 2.01644 D31 1.13645 -0.00028 0.00000 -0.00175 -0.00175 1.13470 D32 -1.63601 -0.00013 0.00000 -0.00261 -0.00261 -1.63862 D33 -0.59211 -0.00016 0.00000 -0.00156 -0.00156 -0.59367 D34 2.91861 -0.00002 0.00000 -0.00242 -0.00242 2.91619 D35 3.06989 0.00003 0.00000 0.00110 0.00110 3.07099 D36 0.29742 0.00017 0.00000 0.00024 0.00024 0.29766 D37 -1.13711 0.00023 0.00000 0.00193 0.00193 -1.13518 D38 0.59369 0.00023 0.00000 0.00147 0.00147 0.59516 D39 -3.07429 0.00000 0.00000 0.00082 0.00082 -3.07347 D40 1.63540 0.00008 0.00000 0.00277 0.00277 1.63817 D41 -2.91699 0.00008 0.00000 0.00231 0.00231 -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 0.006313 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-3.351760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662717 -2.700618 -0.250514 2 6 0 1.401156 -1.543694 -0.092499 3 6 0 0.867470 -0.418929 0.505247 4 6 0 -0.684657 0.168754 -0.852419 5 6 0 -0.608612 -0.782735 -1.850469 6 6 0 -0.887409 -2.113693 -1.606428 7 1 0 1.087853 -3.535313 -0.775643 8 1 0 2.256211 -1.408455 -0.732269 9 1 0 -0.009505 -0.550587 -2.714118 10 1 0 -1.646271 -2.361215 -0.887526 11 1 0 -0.757627 -2.836558 -2.389908 12 1 0 -0.058094 -2.962547 0.501673 13 1 0 1.447074 0.483807 0.553536 14 1 0 0.157969 -0.541230 1.302407 15 1 0 -1.429885 0.059980 -0.086508 16 1 0 -0.398522 1.182605 -1.060830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381569 0.000000 3 C 2.412302 1.381020 0.000000 4 C 3.226608 2.803671 2.144231 0.000000 5 C 2.802572 2.776452 2.803671 1.381020 0.000000 6 C 2.141466 2.802572 3.226608 2.412302 1.381569 7 H 1.073879 2.128706 3.376551 4.107042 3.407335 8 H 2.107366 1.076435 2.106943 3.339271 3.138329 9 H 3.338242 3.138329 3.339271 2.106943 1.076435 10 H 2.419175 3.253801 3.468601 2.706784 2.120282 11 H 2.571549 3.407335 4.107042 3.376551 2.128706 12 H 1.074225 2.120282 2.706784 3.468601 3.253801 13 H 3.376725 2.128433 1.073873 2.572984 3.407229 14 H 2.707266 2.120428 1.074157 2.420200 3.253705 15 H 3.467964 3.253705 2.420200 1.074157 2.120428 16 H 4.106368 3.407229 2.572984 1.073873 2.128433 6 7 8 9 10 6 C 0.000000 7 H 2.571549 0.000000 8 H 3.338242 2.427028 0.000000 9 H 2.107366 3.724307 3.130037 0.000000 10 H 1.074225 2.977660 4.020102 3.048576 0.000000 11 H 1.073879 2.549491 3.724307 2.427028 1.809085 12 H 2.419175 1.809085 3.048576 4.020102 2.194033 13 H 4.106368 4.248420 2.426654 3.724131 4.442926 14 H 3.467964 3.761318 3.048705 4.020026 3.370969 15 H 2.707266 4.442976 4.020026 3.048705 2.559421 16 H 3.376725 4.954734 3.724131 2.426654 3.761060 11 12 13 14 15 11 H 0.000000 12 H 2.977660 0.000000 13 H 4.954734 3.761060 0.000000 14 H 4.442976 2.559421 1.809226 0.000000 15 H 3.761318 3.370969 2.977613 2.193585 0.000000 16 H 4.248420 4.442926 2.549651 2.977613 1.809226 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178882 1.206214 1.070733 2 6 0 -0.415098 -0.000070 1.388226 3 6 0 0.178882 -1.206088 1.072116 4 6 0 0.178882 -1.206088 -1.072116 5 6 0 -0.415098 -0.000070 -1.388226 6 6 0 0.178882 1.206214 -1.070733 7 1 0 -0.339553 2.124266 1.274745 8 1 0 -1.476915 -0.000024 1.565019 9 1 0 -1.476915 -0.000024 -1.565019 10 1 0 1.250282 1.279502 -1.097016 11 1 0 -0.339553 2.124266 -1.274745 12 1 0 1.250282 1.279502 1.097016 13 1 0 -0.340028 -2.124154 1.274826 14 1 0 1.250215 -1.279919 1.096793 15 1 0 1.250215 -1.279919 -1.096793 16 1 0 -0.340028 -2.124154 -1.274826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345085 3.7568662 2.3803277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8175756319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602797279 A.U. after 10 cycles Convg = 0.2391D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421596 0.000197524 -0.000622372 2 6 0.000226108 -0.000001529 0.000842022 3 6 0.000208716 -0.000085692 -0.000393161 4 6 0.000316384 -0.000126459 -0.000298982 5 6 -0.000783295 0.000380662 -0.000040915 6 6 0.000669094 -0.000215444 0.000331667 7 1 0.000086846 -0.000038260 0.000126730 8 1 -0.000153231 0.000028541 -0.000030824 9 1 0.000046928 -0.000047245 0.000144258 10 1 -0.000079459 -0.000000299 -0.000095487 11 1 -0.000135514 0.000045932 -0.000067770 12 1 0.000091221 -0.000064923 0.000053808 13 1 0.000085430 -0.000070153 0.000133811 14 1 0.000040164 -0.000027474 0.000033137 15 1 -0.000043203 0.000004091 -0.000039784 16 1 -0.000154592 0.000020726 -0.000076138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842022 RMS 0.000263711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364151 RMS 0.000099376 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 --- -0.20648 0.00584 0.01405 0.01473 0.01980 Eigenvalues --- 0.02054 0.03561 0.04069 0.05259 0.06126 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 0.22464 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 R10 R5 R13 1 0.61420 -0.55367 -0.17784 -0.17784 0.17529 R1 A25 A1 D38 D5 1 0.17529 0.11854 0.11854 0.09307 -0.09307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17529 0.00055 -0.20648 2 R2 -0.58249 -0.55367 0.00000 0.00584 3 R3 0.00412 -0.00391 0.00000 0.01405 4 R4 0.00303 -0.00287 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 0.61420 0.00011 0.03561 8 R8 -0.00407 -0.00712 0.00000 0.04069 9 R9 -0.00299 -0.00353 0.00000 0.05259 10 R10 -0.05311 -0.17784 0.00015 0.06126 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 0.11854 0.00000 0.07857 18 A2 -0.04415 -0.04672 -0.00003 0.08243 19 A3 -0.01436 -0.01414 0.00000 0.08275 20 A4 0.04296 -0.00837 0.00000 0.08675 21 A5 0.00052 0.04053 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 -0.11014 -0.07941 0.00000 0.15873 27 A11 0.04394 0.05941 0.00000 0.19231 28 A12 0.01409 -0.01828 0.00024 0.22464 29 A13 -0.04287 0.06148 -0.00001 0.34418 30 A14 0.00003 -0.07300 0.00000 0.34437 31 A15 0.02062 0.00220 0.00000 0.34437 32 A16 -0.11014 -0.07941 -0.00001 0.34439 33 A17 0.00003 -0.07300 0.00000 0.34441 34 A18 -0.04287 0.06148 0.00000 0.34441 35 A19 0.01409 -0.01828 -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 0.00908 0.00000 0.38512 40 A24 -0.00683 0.00724 -0.00022 0.40357 41 A25 0.10967 0.11854 0.00000 0.40702 42 A26 0.00052 0.04053 -0.00023 0.45461 43 A27 0.04296 -0.00837 0.000001000.00000 44 A28 -0.01436 -0.01414 0.000001000.00000 45 A29 -0.04415 -0.04672 0.000001000.00000 46 A30 -0.02079 -0.01623 0.000001000.00000 47 D1 0.05608 0.02113 0.000001000.00000 48 D2 0.05448 0.03530 0.000001000.00000 49 D3 0.16563 0.07182 0.000001000.00000 50 D4 0.16404 0.08599 0.000001000.00000 51 D5 -0.00522 -0.09307 0.000001000.00000 52 D6 -0.00682 -0.07890 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00333 -0.01653 0.000001000.00000 55 D9 0.01273 -0.00805 0.000001000.00000 56 D10 -0.01273 0.00805 0.000001000.00000 57 D11 -0.01606 -0.00848 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00333 0.01653 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 0.00848 0.000001000.00000 62 D16 0.05513 0.07903 0.000001000.00000 63 D17 0.16498 0.03030 0.000001000.00000 64 D18 -0.00600 -0.06107 0.000001000.00000 65 D19 0.05398 0.06449 0.000001000.00000 66 D20 0.16383 0.01575 0.000001000.00000 67 D21 -0.00715 -0.07561 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00331 -0.05281 0.000001000.00000 70 D24 0.01280 -0.05970 0.000001000.00000 71 D25 -0.01280 0.05970 0.000001000.00000 72 D26 -0.01611 0.00689 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00331 0.05281 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01611 -0.00689 0.000001000.00000 77 D31 -0.05513 -0.07903 0.000001000.00000 78 D32 -0.05398 -0.06449 0.000001000.00000 79 D33 0.00600 0.06107 0.000001000.00000 80 D34 0.00715 0.07561 0.000001000.00000 81 D35 -0.16498 -0.03030 0.000001000.00000 82 D36 -0.16383 -0.01575 0.000001000.00000 83 D37 -0.05608 -0.02113 0.000001000.00000 84 D38 0.00522 0.09307 0.000001000.00000 85 D39 -0.16563 -0.07182 0.000001000.00000 86 D40 -0.05448 -0.03530 0.000001000.00000 87 D41 0.00682 0.07890 0.000001000.00000 88 D42 -0.16404 -0.08599 0.000001000.00000 RFO step: Lambda0=1.453612745D-06 Lambda=-9.60368674D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172562 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 7.48D-09 for atom 9. 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 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R7 4.05201 0.00036 0.00000 -0.00702 -0.00702 4.04499 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 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 1.80267 0.00009 0.00000 0.00165 0.00165 1.80433 A2 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A3 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07477 A4 1.76194 0.00011 0.00000 0.00115 0.00115 1.76309 A5 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59485 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 2.05053 A9 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A11 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08863 A12 2.07572 -0.00003 0.00000 -0.00168 -0.00168 2.07403 A13 1.76070 0.00016 0.00000 0.00373 0.00373 1.76443 A14 1.59377 -0.00005 0.00000 0.00063 0.00063 1.59440 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 0.00063 0.00063 1.59440 A18 1.76070 0.00016 0.00000 0.00373 0.00373 1.76443 A19 2.07572 -0.00003 0.00000 -0.00168 -0.00168 2.07403 A20 2.08925 -0.00004 0.00000 -0.00060 -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 1.80433 A26 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59485 A27 1.76194 0.00011 0.00000 0.00115 0.00115 1.76309 A28 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07477 A29 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A30 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 D1 1.13518 -0.00016 0.00000 -0.00446 -0.00446 1.13071 D2 -1.63817 -0.00002 0.00000 -0.00210 -0.00210 -1.64027 D3 3.07347 0.00001 0.00000 -0.00222 -0.00223 3.07125 D4 0.30013 0.00016 0.00000 0.00014 0.00014 0.30027 D5 -0.59516 -0.00019 0.00000 -0.00502 -0.00502 -0.60018 D6 2.91468 -0.00004 0.00000 -0.00265 -0.00265 2.91203 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00001 0.00000 -0.00035 -0.00035 -2.09699 D9 2.16997 0.00001 0.00000 0.00031 0.00031 2.17029 D10 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17029 D11 2.01657 -0.00001 0.00000 -0.00066 -0.00066 2.01591 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 -0.00001 0.00000 0.00035 0.00035 2.09699 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01657 0.00001 0.00000 0.00066 0.00066 -2.01591 D16 -1.13470 0.00020 0.00000 0.00403 0.00403 -1.13068 D17 -3.07099 -0.00001 0.00000 -0.00210 -0.00209 -3.07308 D18 0.59367 0.00014 0.00000 0.00573 0.00572 0.59939 D19 1.63862 0.00005 0.00000 0.00166 0.00166 1.64028 D20 -0.29766 -0.00015 0.00000 -0.00446 -0.00446 -0.30212 D21 -2.91619 0.00000 0.00000 0.00336 0.00336 -2.91283 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09724 -0.00004 0.00000 -0.00115 -0.00116 2.09609 D24 -2.16950 -0.00004 0.00000 -0.00188 -0.00188 -2.17138 D25 2.16950 0.00004 0.00000 0.00188 0.00188 2.17138 D26 -2.01644 0.00000 0.00000 0.00072 0.00073 -2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09724 0.00004 0.00000 0.00115 0.00116 -2.09609 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01644 0.00000 0.00000 -0.00072 -0.00073 2.01572 D31 1.13470 -0.00020 0.00000 -0.00403 -0.00403 1.13068 D32 -1.63862 -0.00005 0.00000 -0.00166 -0.00166 -1.64028 D33 -0.59367 -0.00014 0.00000 -0.00573 -0.00572 -0.59939 D34 2.91619 0.00000 0.00000 -0.00336 -0.00336 2.91283 D35 3.07099 0.00001 0.00000 0.00210 0.00209 3.07308 D36 0.29766 0.00015 0.00000 0.00446 0.00446 0.30212 D37 -1.13518 0.00016 0.00000 0.00446 0.00446 -1.13071 D38 0.59516 0.00019 0.00000 0.00502 0.00502 0.60018 D39 -3.07347 -0.00001 0.00000 0.00222 0.00223 -3.07125 D40 1.63817 0.00002 0.00000 0.00210 0.00210 1.64027 D41 -2.91468 0.00004 0.00000 0.00265 0.00265 -2.91203 D42 -0.30013 -0.00016 0.00000 -0.00014 -0.00014 -0.30027 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007570 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-4.074612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662472 -2.700160 -0.250932 2 6 0 1.401715 -1.544345 -0.090909 3 6 0 0.866695 -0.418118 0.503550 4 6 0 -0.682743 0.168546 -0.851763 5 6 0 -0.610355 -0.782515 -1.850892 6 6 0 -0.886832 -2.113546 -1.606127 7 1 0 1.088626 -3.534857 -0.775298 8 1 0 2.258362 -1.410188 -0.728761 9 1 0 -0.013510 -0.549988 -2.715996 10 1 0 -1.645429 -2.362136 -0.887289 11 1 0 -0.757800 -2.835744 -2.390389 12 1 0 -0.058717 -2.962913 0.500628 13 1 0 1.448445 0.483096 0.554950 14 1 0 0.157625 -0.540578 1.301217 15 1 0 -1.428519 0.059984 -0.086204 16 1 0 -0.400166 1.183035 -1.062053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381301 0.000000 3 C 2.412190 1.381309 0.000000 4 C 3.224914 2.803187 2.140515 0.000000 5 C 2.803091 2.779631 2.803187 1.381309 0.000000 6 C 2.140330 2.803091 3.224914 2.412190 1.381301 7 H 1.073911 2.128038 3.376205 4.105945 3.408639 8 H 2.106944 1.076428 2.107019 3.340304 3.143675 9 H 3.340170 3.143675 3.340304 2.107019 1.076428 10 H 2.417771 3.253934 3.467622 2.707836 2.120168 11 H 2.571543 3.408639 4.105945 3.376205 2.128038 12 H 1.074242 2.120168 2.707836 3.467622 3.253934 13 H 3.376435 2.128341 1.073900 2.572886 3.410059 14 H 2.706996 2.119745 1.074267 2.417519 3.253324 15 H 3.466665 3.253324 2.417519 1.074267 2.119745 16 H 4.106863 3.410059 2.572886 1.073900 2.128341 6 7 8 9 10 6 C 0.000000 7 H 2.571543 0.000000 8 H 3.340170 2.425834 0.000000 9 H 2.106944 3.726990 3.138543 0.000000 10 H 1.074242 2.977057 4.021309 3.048149 0.000000 11 H 1.073911 2.550797 3.726990 2.425834 1.808729 12 H 2.417771 1.808729 3.048149 4.021309 2.192008 13 H 4.106863 4.247702 2.426603 3.728762 4.443810 14 H 3.466665 3.760901 3.047971 4.020868 3.370257 15 H 2.706996 4.442268 4.020868 3.047971 2.560362 16 H 3.376435 4.955526 3.728762 2.426603 3.761577 11 12 13 14 15 11 H 0.000000 12 H 2.977057 0.000000 13 H 4.955526 3.761577 0.000000 14 H 4.442268 2.560362 1.808601 0.000000 15 H 3.760901 3.370257 2.977754 2.191224 0.000000 16 H 4.247702 4.443810 2.553816 2.977754 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691980 1.003779 1.070165 2 6 0 -0.371764 0.182642 1.389815 3 6 0 -0.371764 -1.161195 1.070258 4 6 0 -0.371764 -1.161195 -1.070258 5 6 0 -0.371764 0.182642 -1.389815 6 6 0 0.691980 1.003779 -1.070165 7 1 0 0.630981 2.056130 1.275399 8 1 0 -1.324323 0.650750 1.569272 9 1 0 -1.324323 0.650750 -1.569272 10 1 0 1.686403 0.598255 -1.096004 11 1 0 0.630981 2.056130 -1.275399 12 1 0 1.686403 0.598255 1.096004 13 1 0 -1.241179 -1.756741 1.276908 14 1 0 0.557410 -1.699750 1.095612 15 1 0 0.557410 -1.699750 -1.095612 16 1 0 -1.241179 -1.756741 -1.276908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363824 3.7575860 2.3802747 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8358628542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602801407 A.U. after 13 cycles Convg = 0.7253D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036938 -0.000087030 -0.000189917 2 6 0.000165610 -0.000052768 0.000200573 3 6 -0.000060420 0.000088391 0.000030116 4 6 0.000010363 0.000061590 0.000092031 5 6 -0.000212736 0.000090485 -0.000130371 6 6 0.000141328 -0.000154527 -0.000033986 7 1 0.000032865 -0.000046101 0.000070045 8 1 -0.000133630 0.000034898 -0.000057835 9 1 0.000073269 -0.000043440 0.000123143 10 1 0.000008808 0.000019270 -0.000012682 11 1 -0.000084076 -0.000001824 -0.000032245 12 1 0.000018849 0.000015468 -0.000003899 13 1 0.000021324 0.000010928 -0.000019796 14 1 0.000025228 0.000023762 -0.000000520 15 1 0.000008695 0.000030022 -0.000014981 16 1 0.000021459 0.000010877 -0.000019677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212736 RMS 0.000081937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142747 RMS 0.000044832 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 --- 0.06252 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07596 0.07850 0.08238 0.08281 0.08683 Eigenvalues --- 0.09742 0.10046 0.12400 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 0.38515 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 0.59222 -0.58042 -0.17804 -0.17804 0.17609 R1 A25 A1 D42 D4 1 0.17609 0.11832 0.11832 -0.09802 0.09802 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 -0.58042 0.00000 0.00583 3 R3 0.00409 -0.00383 0.00000 0.01401 4 R4 0.00301 -0.00193 -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 0.59222 0.00009 0.03891 8 R8 -0.00410 -0.00705 0.00000 0.04073 9 R9 -0.00301 -0.00306 0.00000 0.05259 10 R10 -0.05314 -0.17804 0.00004 0.06224 11 R11 -0.00301 -0.00306 0.00000 0.06252 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 -0.04442 -0.04630 0.00003 0.08238 19 A3 -0.01445 -0.01809 0.00000 0.08281 20 A4 0.04300 -0.01077 0.00000 0.08683 21 A5 0.00018 0.05059 -0.00002 0.09742 22 A6 -0.02086 -0.01676 0.00002 0.10046 23 A7 -0.00002 -0.03030 0.00016 0.12400 24 A8 -0.00679 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 0.04456 0.05689 0.00000 0.19247 28 A12 0.01444 -0.01560 0.00024 0.22432 29 A13 -0.04295 0.04870 0.00000 0.34418 30 A14 -0.00034 -0.05921 0.00000 0.34437 31 A15 0.02089 0.00303 0.00000 0.34437 32 A16 -0.10989 -0.08030 -0.00001 0.34439 33 A17 -0.00034 -0.05921 0.00000 0.34441 34 A18 -0.04295 0.04870 0.00000 0.34441 35 A19 0.01444 -0.01560 -0.00002 0.34491 36 A20 0.04456 0.05689 -0.00003 0.34516 37 A21 0.02089 0.00303 0.00000 0.34598 38 A22 -0.00002 -0.03030 -0.00014 0.35816 39 A23 0.00679 0.01139 0.00000 0.38515 40 A24 -0.00679 0.01035 0.00001 0.40362 41 A25 0.10998 0.11832 0.00000 0.40706 42 A26 0.00018 0.05059 0.00023 0.45808 43 A27 0.04300 -0.01077 0.000001000.00000 44 A28 -0.01445 -0.01809 0.000001000.00000 45 A29 -0.04442 -0.04630 0.000001000.00000 46 A30 -0.02086 -0.01676 0.000001000.00000 47 D1 0.05543 0.02715 0.000001000.00000 48 D2 0.05411 0.05033 0.000001000.00000 49 D3 0.16510 0.07483 0.000001000.00000 50 D4 0.16377 0.09802 0.000001000.00000 51 D5 -0.00567 -0.09766 0.000001000.00000 52 D6 -0.00700 -0.07447 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00326 -0.01542 0.000001000.00000 55 D9 0.01296 -0.00844 0.000001000.00000 56 D10 -0.01296 0.00844 0.000001000.00000 57 D11 -0.01622 -0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00326 0.01542 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01622 0.00698 0.000001000.00000 62 D16 0.05561 0.07317 0.000001000.00000 63 D17 0.16523 0.04188 0.000001000.00000 64 D18 -0.00550 -0.05016 0.000001000.00000 65 D19 0.05419 0.04977 0.000001000.00000 66 D20 0.16381 0.01848 0.000001000.00000 67 D21 -0.00692 -0.07356 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00321 -0.04658 0.000001000.00000 70 D24 0.01301 -0.05117 0.000001000.00000 71 D25 -0.01301 0.05117 0.000001000.00000 72 D26 -0.01622 0.00459 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00321 0.04658 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01622 -0.00459 0.000001000.00000 77 D31 -0.05561 -0.07317 0.000001000.00000 78 D32 -0.05419 -0.04977 0.000001000.00000 79 D33 0.00550 0.05016 0.000001000.00000 80 D34 0.00692 0.07356 0.000001000.00000 81 D35 -0.16523 -0.04188 0.000001000.00000 82 D36 -0.16381 -0.01848 0.000001000.00000 83 D37 -0.05543 -0.02715 0.000001000.00000 84 D38 0.00567 0.09766 0.000001000.00000 85 D39 -0.16510 -0.07483 0.000001000.00000 86 D40 -0.05411 -0.05033 0.000001000.00000 87 D41 0.00700 0.07447 0.000001000.00000 88 D42 -0.16377 -0.09802 0.000001000.00000 RFO step: Lambda0=4.211326052D-09 Lambda=-1.31444010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051942 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 9.93D-09 for atom 12. 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 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R5 2.61030 0.00011 0.00000 0.00037 0.00037 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R7 4.04499 0.00000 0.00000 -0.00107 -0.00107 4.04392 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R10 2.61030 0.00011 0.00000 0.00037 0.00037 2.61066 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 2.08813 0.00001 0.00000 0.00009 0.00009 2.08822 A3 2.07477 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A4 1.76309 0.00005 0.00000 0.00031 0.00031 1.76340 A5 1.59485 0.00002 0.00000 0.00036 0.00036 1.59521 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 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A9 2.05064 -0.00007 0.00000 -0.00041 -0.00041 2.05024 A10 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80439 A11 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A12 2.07403 0.00002 0.00000 0.00006 0.00006 2.07410 A13 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76442 A14 1.59440 0.00002 0.00000 0.00052 0.00052 1.59492 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 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76442 A19 2.07403 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 -0.00007 0.00000 -0.00041 -0.00041 2.05024 A24 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A25 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80441 A26 1.59485 0.00002 0.00000 0.00036 0.00036 1.59521 A27 1.76309 0.00005 0.00000 0.00031 0.00031 1.76340 A28 2.07477 -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 1.13071 -0.00003 0.00000 -0.00038 -0.00038 1.13034 D2 -1.64027 0.00003 0.00000 0.00146 0.00146 -1.63880 D3 3.07125 0.00002 0.00000 0.00012 0.00012 3.07136 D4 0.30027 0.00008 0.00000 0.00195 0.00195 0.30222 D5 -0.60018 -0.00002 0.00000 -0.00077 -0.00077 -0.60095 D6 2.91203 0.00003 0.00000 0.00107 0.00107 2.91309 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09699 0.00002 0.00000 0.00015 0.00015 -2.09684 D9 2.17029 0.00002 0.00000 0.00026 0.00026 2.17055 D10 -2.17029 -0.00002 0.00000 -0.00026 -0.00026 -2.17055 D11 2.01591 0.00000 0.00000 -0.00011 -0.00011 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09699 -0.00002 0.00000 -0.00015 -0.00015 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00011 0.00011 -2.01580 D16 -1.13068 0.00002 0.00000 0.00035 0.00035 -1.13033 D17 -3.07308 0.00004 0.00000 0.00036 0.00036 -3.07272 D18 0.59939 0.00004 0.00000 0.00107 0.00107 0.60047 D19 1.64028 -0.00004 0.00000 -0.00149 -0.00149 1.63879 D20 -0.30212 -0.00002 0.00000 -0.00148 -0.00148 -0.30360 D21 -2.91283 -0.00002 0.00000 -0.00076 -0.00076 -2.91360 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09609 0.00002 0.00000 0.00024 0.00024 2.09633 D24 -2.17138 0.00003 0.00000 0.00014 0.00014 -2.17124 D25 2.17138 -0.00003 0.00000 -0.00014 -0.00014 2.17124 D26 -2.01572 0.00000 0.00000 0.00010 0.00010 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09609 -0.00002 0.00000 -0.00024 -0.00024 -2.09633 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01572 0.00000 0.00000 -0.00010 -0.00010 2.01562 D31 1.13068 -0.00002 0.00000 -0.00035 -0.00035 1.13033 D32 -1.64028 0.00004 0.00000 0.00149 0.00149 -1.63879 D33 -0.59939 -0.00004 0.00000 -0.00107 -0.00107 -0.60047 D34 2.91283 0.00002 0.00000 0.00076 0.00076 2.91360 D35 3.07308 -0.00004 0.00000 -0.00036 -0.00036 3.07272 D36 0.30212 0.00002 0.00000 0.00148 0.00148 0.30360 D37 -1.13071 0.00003 0.00000 0.00038 0.00038 -1.13034 D38 0.60018 0.00002 0.00000 0.00077 0.00077 0.60095 D39 -3.07125 -0.00002 0.00000 -0.00012 -0.00012 -3.07136 D40 1.64027 -0.00003 0.00000 -0.00146 -0.00146 1.63880 D41 -2.91203 -0.00003 0.00000 -0.00107 -0.00107 -2.91309 D42 -0.30027 -0.00008 0.00000 -0.00195 -0.00195 -0.30222 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 0.000519 0.001200 YES Predicted change in Energy=-6.550979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662318 -2.700386 -0.251206 2 6 0 1.401548 -1.544350 -0.090812 3 6 0 0.866436 -0.417857 0.503512 4 6 0 -0.682592 0.168652 -0.851442 5 6 0 -0.610438 -0.782551 -1.850722 6 6 0 -0.886663 -2.113895 -1.606120 7 1 0 1.088704 -3.535144 -0.775335 8 1 0 2.257325 -1.409704 -0.729666 9 1 0 -0.012439 -0.550303 -2.715057 10 1 0 -1.645521 -2.362483 -0.887594 11 1 0 -0.757884 -2.835970 -2.390569 12 1 0 -0.058571 -2.963350 0.500532 13 1 0 1.448345 0.483310 0.554689 14 1 0 0.157844 -0.540101 1.301616 15 1 0 -1.428706 0.060615 -0.086159 16 1 0 -0.399838 1.183087 -1.061939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224973 2.802959 2.139949 0.000000 5 C 2.802936 2.779516 2.802959 1.381504 0.000000 6 C 2.139885 2.802936 3.224973 2.412717 1.381523 7 H 1.073935 2.128310 3.376734 4.106262 3.408857 8 H 2.106853 1.076392 2.106908 3.339035 3.142316 9 H 3.338970 3.142316 3.339035 2.106908 1.076392 10 H 2.417704 3.254049 3.467950 2.708355 2.120188 11 H 2.571426 3.408857 4.106262 3.376734 2.128310 12 H 1.074216 2.120188 2.708355 3.467950 3.254049 13 H 3.376866 2.128442 1.073935 2.572374 3.409838 14 H 2.707874 2.119947 1.074252 2.417504 3.253655 15 H 3.467384 3.253655 2.417504 1.074252 2.119947 16 H 4.106925 3.409838 2.572374 1.073935 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.571426 0.000000 8 H 3.338970 2.425955 0.000000 9 H 2.106853 3.726167 3.135630 0.000000 10 H 1.074216 2.977201 4.020565 3.048045 0.000000 11 H 1.073935 2.551022 3.726167 2.425955 1.808597 12 H 2.417704 1.808597 3.048045 4.020565 2.192338 13 H 4.106925 4.248091 2.426421 3.727397 4.444179 14 H 3.467384 3.761716 3.047973 4.020295 3.371327 15 H 2.707874 4.443175 4.020295 3.047973 2.561388 16 H 3.376866 4.955765 3.727397 2.426421 3.762073 11 12 13 14 15 11 H 0.000000 12 H 2.977201 0.000000 13 H 4.955765 3.762073 0.000000 14 H 4.443175 2.561388 1.808497 0.000000 15 H 3.761716 3.371327 2.977714 2.191785 0.000000 16 H 4.248091 4.444179 2.553224 2.977714 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691899 1.004169 1.069943 2 6 0 -0.371681 0.182512 1.389758 3 6 0 -0.371681 -1.161471 1.069975 4 6 0 -0.371681 -1.161471 -1.069975 5 6 0 -0.371681 0.182512 -1.389758 6 6 0 0.691899 1.004169 -1.069943 7 1 0 0.630777 2.056473 1.275511 8 1 0 -1.324506 0.650528 1.567815 9 1 0 -1.324506 0.650528 -1.567815 10 1 0 1.686384 0.598888 -1.096169 11 1 0 0.630777 2.056473 -1.275511 12 1 0 1.686384 0.598888 1.096169 13 1 0 -1.241213 -1.756915 1.276612 14 1 0 0.557339 -1.700235 1.095892 15 1 0 0.557339 -1.700235 -1.095892 16 1 0 -1.241213 -1.756915 -1.276612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349100 3.7587301 2.3802618 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8300033878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602802219 A.U. after 8 cycles Convg = 0.8839D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053809 0.000078297 -0.000078745 2 6 -0.000006202 -0.000056418 0.000112683 3 6 0.000008831 -0.000052600 -0.000001226 4 6 -0.000020171 -0.000041619 -0.000026594 5 6 -0.000125380 -0.000011293 0.000008437 6 6 0.000100669 0.000060555 -0.000037756 7 1 0.000034651 -0.000005216 0.000043189 8 1 -0.000054415 0.000018327 -0.000021960 9 1 0.000030011 -0.000013640 0.000051889 10 1 -0.000008142 0.000005812 0.000016929 11 1 -0.000043320 0.000024306 -0.000025014 12 1 -0.000012822 0.000007583 0.000012836 13 1 0.000013447 -0.000009830 -0.000036557 14 1 0.000000651 0.000005487 0.000002975 15 1 -0.000000581 0.000005954 0.000001897 16 1 0.000028965 -0.000015706 -0.000022983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125380 RMS 0.000042281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095201 RMS 0.000024681 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 0.01419 0.01764 Eigenvalues --- 0.01983 0.03806 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 0.464171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.57018 -0.17771 -0.17771 0.17687 R1 A25 A1 D38 D5 1 0.17687 0.11773 0.11773 0.09528 -0.09528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17687 -0.00003 -0.20310 2 R2 -0.58302 -0.57018 0.00000 0.00583 3 R3 0.00409 -0.00377 0.00000 0.01401 4 R4 0.00301 -0.00193 0.00006 0.01419 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 0.03806 8 R8 -0.00410 -0.00700 0.00000 0.04074 9 R9 -0.00301 -0.00281 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 0.17687 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 -0.04447 -0.04641 0.00001 0.08223 19 A3 -0.01450 -0.01630 0.00000 0.08280 20 A4 0.04301 -0.01333 0.00000 0.08682 21 A5 0.00019 0.04878 -0.00001 0.09749 22 A6 -0.02090 -0.01601 -0.00002 0.10099 23 A7 -0.00001 -0.02768 0.00011 0.11285 24 A8 -0.00676 0.00992 0.00000 0.14974 25 A9 0.00676 0.01109 0.00000 0.14994 26 A10 -0.10988 -0.08141 0.00000 0.15906 27 A11 0.04457 0.05740 0.00000 0.19251 28 A12 0.01450 -0.01597 0.00008 0.22053 29 A13 -0.04299 0.05144 0.00000 0.34417 30 A14 -0.00031 -0.05969 0.00000 0.34437 31 A15 0.02092 0.00234 0.00000 0.34437 32 A16 -0.10988 -0.08141 0.00001 0.34441 33 A17 -0.00031 -0.05969 0.00000 0.34441 34 A18 -0.04299 0.05144 0.00000 0.34441 35 A19 0.01450 -0.01597 0.00001 0.34496 36 A20 0.04457 0.05740 0.00001 0.34534 37 A21 0.02092 0.00234 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 0.10996 0.11773 0.00000 0.40707 42 A26 0.00019 0.04878 -0.00016 0.46417 43 A27 0.04301 -0.01333 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 0.05541 0.02758 0.000001000.00000 48 D2 0.05408 0.04501 0.000001000.00000 49 D3 0.16509 0.07164 0.000001000.00000 50 D4 0.16376 0.08907 0.000001000.00000 51 D5 -0.00565 -0.09528 0.000001000.00000 52 D6 -0.00699 -0.07786 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00326 -0.01673 0.000001000.00000 55 D9 0.01297 -0.00982 0.000001000.00000 56 D10 -0.01297 0.00982 0.000001000.00000 57 D11 -0.01623 -0.00692 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00326 0.01673 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01623 0.00692 0.000001000.00000 62 D16 0.05557 0.07295 0.000001000.00000 63 D17 0.16520 0.03878 0.000001000.00000 64 D18 -0.00552 -0.05177 0.000001000.00000 65 D19 0.05416 0.05529 0.000001000.00000 66 D20 0.16379 0.02112 0.000001000.00000 67 D21 -0.00693 -0.06943 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.04738 0.000001000.00000 70 D24 0.01301 -0.05245 0.000001000.00000 71 D25 -0.01301 0.05245 0.000001000.00000 72 D26 -0.01623 0.00507 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.04738 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01623 -0.00507 0.000001000.00000 77 D31 -0.05557 -0.07295 0.000001000.00000 78 D32 -0.05416 -0.05529 0.000001000.00000 79 D33 0.00552 0.05177 0.000001000.00000 80 D34 0.00693 0.06943 0.000001000.00000 81 D35 -0.16520 -0.03878 0.000001000.00000 82 D36 -0.16379 -0.02112 0.000001000.00000 83 D37 -0.05541 -0.02758 0.000001000.00000 84 D38 0.00565 0.09528 0.000001000.00000 85 D39 -0.16509 -0.07164 0.000001000.00000 86 D40 -0.05408 -0.04501 0.000001000.00000 87 D41 0.00699 0.07786 0.000001000.00000 88 D42 -0.16376 -0.08907 0.000001000.00000 RFO step: Lambda0=3.943678842D-09 Lambda=-5.10057043D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036876 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 15. 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 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R5 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61047 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 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61066 -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 0.00013 0.00013 1.80454 A2 2.08822 -0.00001 0.00000 -0.00014 -0.00014 2.08808 A3 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A4 1.76340 0.00004 0.00000 0.00049 0.00049 1.76390 A5 1.59521 0.00000 0.00000 0.00009 0.00009 1.59530 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 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A12 2.07410 0.00001 0.00000 0.00014 0.00014 2.07424 A13 1.76442 0.00000 0.00000 -0.00014 -0.00014 1.76428 A14 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 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 -0.00031 -0.00031 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 1.80454 A26 1.59521 0.00000 0.00000 0.00009 0.00009 1.59530 A27 1.76340 0.00004 0.00000 0.00049 0.00049 1.76390 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 1.13034 -0.00002 0.00000 -0.00031 -0.00031 1.13002 D2 -1.63880 0.00001 0.00000 0.00110 0.00110 -1.63770 D3 3.07136 0.00002 0.00000 0.00033 0.00033 3.07169 D4 0.30222 0.00005 0.00000 0.00174 0.00174 0.30396 D5 -0.60095 -0.00001 0.00000 -0.00044 -0.00044 -0.60139 D6 2.91309 0.00002 0.00000 0.00097 0.00097 2.91407 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00013 0.00013 -2.09671 D9 2.17055 0.00000 0.00000 0.00011 0.00011 2.17066 D10 -2.17055 0.00000 0.00000 -0.00011 -0.00011 -2.17066 D11 2.01580 0.00001 0.00000 0.00002 0.00002 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00013 -0.00013 2.09671 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 -0.00002 -0.00002 -2.01581 D16 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13001 D17 -3.07272 0.00003 0.00000 0.00055 0.00055 -3.07217 D18 0.60047 0.00002 0.00000 0.00080 0.00080 0.60127 D19 1.63879 -0.00001 0.00000 -0.00108 -0.00108 1.63771 D20 -0.30360 0.00000 0.00000 -0.00085 -0.00085 -0.30445 D21 -2.91360 -0.00001 0.00000 -0.00059 -0.00059 -2.91419 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09633 0.00001 0.00000 0.00026 0.00026 2.09658 D24 -2.17124 0.00002 0.00000 0.00036 0.00036 -2.17088 D25 2.17124 -0.00002 0.00000 -0.00036 -0.00036 2.17088 D26 -2.01562 -0.00001 0.00000 -0.00010 -0.00010 -2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -0.00001 0.00000 -0.00026 -0.00026 -2.09658 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00010 0.00010 2.01572 D31 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D32 -1.63879 0.00001 0.00000 0.00108 0.00108 -1.63771 D33 -0.60047 -0.00002 0.00000 -0.00080 -0.00080 -0.60127 D34 2.91360 0.00001 0.00000 0.00059 0.00059 2.91419 D35 3.07272 -0.00003 0.00000 -0.00055 -0.00055 3.07217 D36 0.30360 0.00000 0.00000 0.00085 0.00085 0.30445 D37 -1.13034 0.00002 0.00000 0.00031 0.00031 -1.13002 D38 0.60095 0.00001 0.00000 0.00044 0.00044 0.60139 D39 -3.07136 -0.00002 0.00000 -0.00033 -0.00033 -3.07169 D40 1.63880 -0.00001 0.00000 -0.00110 -0.00110 1.63770 D41 -2.91309 -0.00002 0.00000 -0.00097 -0.00097 -2.91407 D42 -0.30222 -0.00005 0.00000 -0.00174 -0.00174 -0.30396 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.530463D-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(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 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(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 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(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9891 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.646 121.869 112.9146 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8607 121.6515 113.0371 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0354 98.0287 111.4174 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.399 112.0108 112.9205 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6893 116.4789 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 125.2859 125.2859 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 118.9808 115.7287 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4699 115.7287 118.9808 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3839 100.0 60.9891 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6601 112.9146 121.869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.837 113.0371 121.6515 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0935 111.4174 98.0287 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3825 112.9205 112.0108 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6765 106.6559 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3839 100.0 60.9891 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3825 112.9205 112.0108 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0935 111.4174 98.0287 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.837 113.0371 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6601 112.9146 121.869 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 106.6559 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 125.2859 125.2859 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4699 115.7287 118.9808 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4633 118.9808 115.7287 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9891 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.399 112.0108 112.9205 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0354 98.0287 111.4174 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8607 121.6515 113.0371 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.646 121.869 112.9146 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 116.4789 106.6559 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7636 98.58 118.5884 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8966 -80.5971 -60.6125 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9761 179.5641 -122.9156 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.316 0.387 57.8835 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4318 -0.7187 -1.7239 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.908 -179.8958 179.0751 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1402 -115.0264 -120.3968 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3632 122.1059 119.5944 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3632 -122.1059 -119.5944 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 122.8677 120.0088 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 115.0264 120.3968 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4966 -122.8677 -120.0088 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.763 -118.5884 -98.58 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0538 122.9156 -179.5641 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4043 1.7239 0.7187 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8958 60.6125 80.5971 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.395 -57.8835 -0.387 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9369 -179.0751 179.8958 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1106 120.3968 115.0264 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4028 -119.5944 -122.1059 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4028 119.5944 122.1059 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -120.0088 -122.8677 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1106 -120.3968 -115.0264 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4866 120.0088 122.8677 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.763 118.5884 98.58 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8958 -60.6125 -80.5971 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4043 -1.7239 -0.7187 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9369 179.0751 -179.8958 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0538 -122.9156 179.5641 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.395 57.8835 0.387 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7636 -98.58 -118.5884 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4318 0.7187 1.7239 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9761 -179.5641 122.9156 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8966 80.5971 60.6125 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.908 179.8958 -179.0751 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.316 -0.387 -57.8835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662318 -2.700386 -0.251206 2 6 0 1.401548 -1.544350 -0.090812 3 6 0 0.866436 -0.417857 0.503512 4 6 0 -0.682592 0.168652 -0.851442 5 6 0 -0.610438 -0.782551 -1.850722 6 6 0 -0.886663 -2.113895 -1.606120 7 1 0 1.088704 -3.535144 -0.775335 8 1 0 2.257325 -1.409704 -0.729666 9 1 0 -0.012439 -0.550303 -2.715057 10 1 0 -1.645521 -2.362483 -0.887594 11 1 0 -0.757884 -2.835970 -2.390569 12 1 0 -0.058571 -2.963350 0.500532 13 1 0 1.448345 0.483310 0.554689 14 1 0 0.157844 -0.540101 1.301616 15 1 0 -1.428706 0.060615 -0.086159 16 1 0 -0.399838 1.183087 -1.061939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224973 2.802959 2.139949 0.000000 5 C 2.802936 2.779516 2.802959 1.381504 0.000000 6 C 2.139885 2.802936 3.224973 2.412717 1.381523 7 H 1.073935 2.128310 3.376734 4.106262 3.408857 8 H 2.106853 1.076392 2.106908 3.339035 3.142316 9 H 3.338970 3.142316 3.339035 2.106908 1.076392 10 H 2.417704 3.254049 3.467950 2.708355 2.120188 11 H 2.571426 3.408857 4.106262 3.376734 2.128310 12 H 1.074216 2.120188 2.708355 3.467950 3.254049 13 H 3.376866 2.128442 1.073935 2.572374 3.409838 14 H 2.707874 2.119947 1.074252 2.417504 3.253655 15 H 3.467384 3.253655 2.417504 1.074252 2.119947 16 H 4.106925 3.409838 2.572374 1.073935 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.571426 0.000000 8 H 3.338970 2.425955 0.000000 9 H 2.106853 3.726167 3.135630 0.000000 10 H 1.074216 2.977201 4.020565 3.048045 0.000000 11 H 1.073935 2.551022 3.726167 2.425955 1.808597 12 H 2.417704 1.808597 3.048045 4.020565 2.192338 13 H 4.106925 4.248091 2.426421 3.727397 4.444179 14 H 3.467384 3.761716 3.047973 4.020295 3.371327 15 H 2.707874 4.443175 4.020295 3.047973 2.561388 16 H 3.376866 4.955765 3.727397 2.426421 3.762073 11 12 13 14 15 11 H 0.000000 12 H 2.977201 0.000000 13 H 4.955765 3.762073 0.000000 14 H 4.443175 2.561388 1.808497 0.000000 15 H 3.761716 3.371327 2.977714 2.191785 0.000000 16 H 4.248091 4.444179 2.553224 2.977714 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691899 1.004169 1.069943 2 6 0 -0.371681 0.182512 1.389758 3 6 0 -0.371681 -1.161471 1.069975 4 6 0 -0.371681 -1.161471 -1.069975 5 6 0 -0.371681 0.182512 -1.389758 6 6 0 0.691899 1.004169 -1.069943 7 1 0 0.630777 2.056473 1.275511 8 1 0 -1.324506 0.650528 1.567815 9 1 0 -1.324506 0.650528 -1.567815 10 1 0 1.686384 0.598888 -1.096169 11 1 0 0.630777 2.056473 -1.275511 12 1 0 1.686384 0.598888 1.096169 13 1 0 -1.241213 -1.756915 1.276612 14 1 0 0.557339 -1.700235 1.095892 15 1 0 0.557339 -1.700235 -1.095892 16 1 0 -1.241213 -1.756915 -1.276612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349100 3.7587301 2.3802618 ********************************************************************** 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 5.342200 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 5.342095 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 0.439272 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439272 5.342200 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 10 H -0.016282 -0.000077 0.000331 0.000913 -0.054283 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395205 -0.054283 0.000913 0.000331 -0.000077 -0.016282 13 H 0.003244 -0.044181 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054343 0.395204 -0.016304 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016304 0.395204 -0.054343 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044181 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043426 0.000475 -0.016282 -0.009506 0.395205 2 C -0.044215 0.407739 -0.000296 -0.000077 0.000419 -0.054283 3 C 0.003246 -0.043416 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043416 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000077 6 C -0.009506 0.000475 -0.043426 0.395205 0.392445 -0.016282 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469636 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469636 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477357 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477357 13 H -0.000058 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044181 -0.054343 -0.000075 0.000416 3 C 0.392447 0.395204 -0.016304 -0.009486 4 C -0.009486 -0.016304 0.395204 0.392447 5 C 0.000416 -0.000075 -0.054343 -0.044181 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468317 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468317 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219555 3 C -0.427179 4 C -0.427179 5 C -0.219555 6 C -0.427235 7 H 0.214966 8 H 0.208789 9 H 0.208789 10 H 0.217663 11 H 0.214966 12 H 0.217663 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 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= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8217 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0957 ZZ= -5.9286 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2847 YYY= 1.3940 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0283 YZZ= 0.9854 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5789 YYYY= -267.2299 ZZZZ= -435.1618 XXXY= -44.7619 XXXZ= 0.0000 YYYX= -41.7277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2780 XXZZ= -83.8500 YYZZ= -108.6150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0167 N-N= 2.288300033878D+02 E-N=-9.960052206906D+02 KE= 2.312128588946D+02 Symmetry A' KE= 1.154362046215D+02 Symmetry A" KE= 1.157766542731D+02 1|1|UNPC-CHWS-270|FTS|RHF|3-21G|C6H10|MAW210|29-Nov-2012|0||# opt=(qst 2,noeigen) freq hf/3-21g||boat_ts_opt1_maw||0,1|C,0.662318463,-2.70038 59355,-0.251205795|C,1.4015481206,-1.5443499696,-0.0908120997|C,0.8664 362072,-0.4178566089,0.5035121229|C,-0.6825922383,0.1686523376,-0.8514 424137|C,-0.6104381248,-0.7825512198,-1.8507216086|C,-0.8866634458,-2. 1138946092,-1.6061196254|H,1.0887043657,-3.5351439328,-0.7753345965|H, 2.2573253088,-1.4097040368,-0.7296663472|H,-0.0124388765,-0.5503027746 ,-2.7150574412|H,-1.6455212447,-2.3624829016,-0.8875937608|H,-0.757884 0818,-2.8359697839,-2.3905685849|H,-0.0585707326,-2.9633502877,0.50053 16813|H,1.4483448004,0.4833096814,0.554689433|H,0.1578439873,-0.540100 7108,1.3016162962|H,-1.4287061816,0.0606150932,-0.0861589607|H,-0.3998 377782,1.1830874165,-1.0619389618||Version=EM64W-G09RevC.01|State=1-A' |HF=-231.6028022|RMSD=8.839e-009|RMSF=4.228e-005|Dipole=-0.0427021,-0. 0110462,0.044037|Quadrupole=-1.3341012,1.8450175,-0.5109164,1.3053714, -2.9488747,1.2142543|PG=CS [X(C6H10)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:49:55 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=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\maw210\Desktop\1.PhysComp\Day 3\Boat\boat_ts_opt2_qst2_maw.chk ---------------- boat_ts_opt1_maw ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.662318463,-2.7003859355,-0.251205795 C,0,1.4015481206,-1.5443499696,-0.0908120997 C,0,0.8664362072,-0.4178566089,0.5035121229 C,0,-0.6825922383,0.1686523376,-0.8514424137 C,0,-0.6104381248,-0.7825512198,-1.8507216086 C,0,-0.8866634458,-2.1138946092,-1.6061196254 H,0,1.0887043657,-3.5351439328,-0.7753345965 H,0,2.2573253088,-1.4097040368,-0.7296663472 H,0,-0.0124388765,-0.5503027746,-2.7150574412 H,0,-1.6455212447,-2.3624829016,-0.8875937608 H,0,-0.7578840818,-2.8359697839,-2.3905685849 H,0,-0.0585707326,-2.9633502877,0.5005316813 H,0,1.4483448004,0.4833096814,0.554689433 H,0,0.1578439873,-0.5401007108,1.3016162962 H,0,-1.4287061816,0.0606150932,-0.0861589607 H,0,-0.3998377782,1.1830874165,-1.0619389618 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.646 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8607 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0354 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.399 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6893 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3839 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6601 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.837 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0935 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3825 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3839 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3825 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0935 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.837 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6601 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6689 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.399 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0354 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8607 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.646 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7636 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8966 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9761 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.316 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4318 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.908 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3632 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3632 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4966 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1402 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4966 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.763 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0538 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4043 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8958 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.395 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9369 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1106 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4028 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4028 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4866 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1106 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4866 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.763 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8958 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4043 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9369 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0538 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.395 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7636 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4318 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9761 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8966 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.908 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.316 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662318 -2.700386 -0.251206 2 6 0 1.401548 -1.544350 -0.090812 3 6 0 0.866436 -0.417857 0.503512 4 6 0 -0.682592 0.168652 -0.851442 5 6 0 -0.610438 -0.782551 -1.850722 6 6 0 -0.886663 -2.113895 -1.606120 7 1 0 1.088704 -3.535144 -0.775335 8 1 0 2.257325 -1.409704 -0.729666 9 1 0 -0.012439 -0.550303 -2.715057 10 1 0 -1.645521 -2.362483 -0.887594 11 1 0 -0.757884 -2.835970 -2.390569 12 1 0 -0.058571 -2.963350 0.500532 13 1 0 1.448345 0.483310 0.554689 14 1 0 0.157844 -0.540101 1.301616 15 1 0 -1.428706 0.060615 -0.086159 16 1 0 -0.399838 1.183087 -1.061939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224973 2.802959 2.139949 0.000000 5 C 2.802936 2.779516 2.802959 1.381504 0.000000 6 C 2.139885 2.802936 3.224973 2.412717 1.381523 7 H 1.073935 2.128310 3.376734 4.106262 3.408857 8 H 2.106853 1.076392 2.106908 3.339035 3.142316 9 H 3.338970 3.142316 3.339035 2.106908 1.076392 10 H 2.417704 3.254049 3.467950 2.708355 2.120188 11 H 2.571426 3.408857 4.106262 3.376734 2.128310 12 H 1.074216 2.120188 2.708355 3.467950 3.254049 13 H 3.376866 2.128442 1.073935 2.572374 3.409838 14 H 2.707874 2.119947 1.074252 2.417504 3.253655 15 H 3.467384 3.253655 2.417504 1.074252 2.119947 16 H 4.106925 3.409838 2.572374 1.073935 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.571426 0.000000 8 H 3.338970 2.425955 0.000000 9 H 2.106853 3.726167 3.135630 0.000000 10 H 1.074216 2.977201 4.020565 3.048045 0.000000 11 H 1.073935 2.551022 3.726167 2.425955 1.808597 12 H 2.417704 1.808597 3.048045 4.020565 2.192338 13 H 4.106925 4.248091 2.426421 3.727397 4.444179 14 H 3.467384 3.761716 3.047973 4.020295 3.371327 15 H 2.707874 4.443175 4.020295 3.047973 2.561388 16 H 3.376866 4.955765 3.727397 2.426421 3.762073 11 12 13 14 15 11 H 0.000000 12 H 2.977201 0.000000 13 H 4.955765 3.762073 0.000000 14 H 4.443175 2.561388 1.808497 0.000000 15 H 3.761716 3.371327 2.977714 2.191785 0.000000 16 H 4.248091 4.444179 2.553224 2.977714 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691899 1.004169 1.069943 2 6 0 -0.371681 0.182512 1.389758 3 6 0 -0.371681 -1.161471 1.069975 4 6 0 -0.371681 -1.161471 -1.069975 5 6 0 -0.371681 0.182512 -1.389758 6 6 0 0.691899 1.004169 -1.069943 7 1 0 0.630777 2.056473 1.275511 8 1 0 -1.324506 0.650528 1.567815 9 1 0 -1.324506 0.650528 -1.567815 10 1 0 1.686384 0.598888 -1.096169 11 1 0 0.630777 2.056473 -1.275511 12 1 0 1.686384 0.598888 1.096169 13 1 0 -1.241213 -1.756915 1.276612 14 1 0 0.557339 -1.700235 1.095892 15 1 0 0.557339 -1.700235 -1.095892 16 1 0 -1.241213 -1.756915 -1.276612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349100 3.7587301 2.3802618 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8300033878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\maw210\Desktop\1.PhysComp\Day 3\Boat\boat_ts_opt2_qst2_maw.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=4687432. SCF Done: E(RHF) = -231.602802219 A.U. after 1 cycles Convg = 0.2579D-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=4652591. 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= 2.71D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 4.17D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.01D-02 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.89D-03 2.54D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.61D-05 1.33D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.71D-07 1.06D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-09 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.09D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.93D-09. Inverted reduced A of dimension 172 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 5.342200 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 5.342095 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 0.439272 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439272 5.342200 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 10 H -0.016282 -0.000077 0.000331 0.000913 -0.054283 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395205 -0.054283 0.000913 0.000331 -0.000077 -0.016282 13 H 0.003244 -0.044181 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054343 0.395204 -0.016304 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016304 0.395204 -0.054343 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044181 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043426 0.000475 -0.016282 -0.009506 0.395205 2 C -0.044215 0.407739 -0.000296 -0.000077 0.000419 -0.054283 3 C 0.003246 -0.043416 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043416 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000077 6 C -0.009506 0.000475 -0.043426 0.395205 0.392445 -0.016282 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469636 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469636 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477357 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477357 13 H -0.000058 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044181 -0.054343 -0.000075 0.000416 3 C 0.392447 0.395204 -0.016304 -0.009486 4 C -0.009486 -0.016304 0.395204 0.392447 5 C 0.000416 -0.000075 -0.054343 -0.044181 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468317 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468317 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219555 3 C -0.427179 4 C -0.427179 5 C -0.219555 6 C -0.427235 7 H 0.214966 8 H 0.208789 9 H 0.208789 10 H 0.217663 11 H 0.214966 12 H 0.217663 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 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 0.064223 2 C -0.168811 3 C 0.064384 4 C 0.064384 5 C -0.168811 6 C 0.064223 7 H 0.004967 8 H 0.022934 9 H 0.022934 10 H 0.003731 11 H 0.004967 12 H 0.003731 13 H 0.004918 14 H 0.003654 15 H 0.003654 16 H 0.004918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072921 2 C -0.145877 3 C 0.072957 4 C 0.072957 5 C -0.145877 6 C 0.072921 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= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8217 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0957 ZZ= -5.9286 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2847 YYY= 1.3940 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0283 YZZ= 0.9854 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5789 YYYY= -267.2299 ZZZZ= -435.1618 XXXY= -44.7619 XXXZ= 0.0000 YYYX= -41.7277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2780 XXZZ= -83.8500 YYZZ= -108.6150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0167 N-N= 2.288300033878D+02 E-N=-9.960052205790D+02 KE= 2.312128588546D+02 Symmetry A' KE= 1.154362045941D+02 Symmetry A" KE= 1.157766542605D+02 Exact polarizability: 54.977 9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.756 10.513 68.998 0.000 0.000 59.553 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2306 -1.5458 0.0003 0.0009 0.0022 4.2800 Low frequencies --- 7.9238 155.3832 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 -- -840.2306 155.3832 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 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2678 442.0232 459.4197 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 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.07 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.07 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.8665 494.3168 858.5560 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 0.01 0.09 0.02 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.37 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.37 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.39 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.20 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.20 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.39 10 11 12 A' A" A' Frequencies -- 865.3393 872.1710 886.1063 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 -0.01 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.01 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.28 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.38 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.38 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.28 0.04 -0.01 -0.38 0.15 -0.15 -0.37 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 2.6383 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 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.07 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.07 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 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) -- 0.7397 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 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.02 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.02 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 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 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4629 1396.2896 1403.0643 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4088 3.5278 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 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.14 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.14 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6453 1423.3220 1582.8898 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 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.07 0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 9 1 -0.15 0.07 -0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.27 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.27 0.08 28 29 30 A" A" A' Frequencies -- 1599.6859 1671.4119 1686.9533 Red. masses -- 1.1986 1.2689 1.4804 Frc consts -- 1.8072 2.0885 2.4822 IR Inten -- 0.0000 0.5768 0.7172 Raman Activ -- 9.3524 3.5417 22.4222 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.06 0.04 -0.01 -0.07 -0.06 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.08 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.05 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.05 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.08 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.07 -0.06 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.38 -0.05 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.09 -0.21 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.09 -0.21 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.12 0.41 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.38 -0.05 -0.05 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.12 0.41 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.13 0.09 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.13 0.19 -0.07 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.13 0.19 0.07 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.13 0.09 0.06 31 32 33 A' A" A" Frequencies -- 1687.1580 1747.3209 3301.9250 Red. masses -- 1.2575 2.8504 1.0714 Frc consts -- 2.1089 5.1274 6.8821 IR Inten -- 7.8245 0.0000 0.4905 Raman Activ -- 11.5474 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 -0.04 -0.02 0.01 -0.09 -0.10 0.02 0.01 0.01 0.00 2 6 0.01 -0.03 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.09 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.09 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.01 -0.03 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.04 -0.02 -0.01 0.09 0.10 0.02 -0.01 -0.01 0.00 7 1 0.28 0.01 -0.03 0.18 -0.09 0.01 0.02 -0.24 -0.04 8 1 0.06 0.04 0.00 -0.17 -0.34 0.00 -0.48 0.24 0.09 9 1 0.06 0.04 0.00 0.17 0.34 0.00 0.48 -0.24 0.09 10 1 0.06 0.22 -0.04 -0.07 -0.30 0.01 0.15 -0.07 0.00 11 1 0.28 0.01 0.03 -0.18 0.09 0.01 -0.02 0.24 -0.04 12 1 0.06 0.22 0.04 0.07 0.30 0.01 -0.15 0.07 0.00 13 1 0.27 -0.32 0.00 -0.18 0.09 -0.01 0.22 0.14 -0.05 14 1 -0.24 -0.32 0.09 0.20 0.24 -0.02 -0.17 0.10 0.00 15 1 -0.24 -0.32 -0.09 -0.20 -0.24 -0.02 0.17 -0.10 0.00 16 1 0.27 -0.32 0.00 0.18 -0.09 -0.01 -0.22 -0.14 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9210 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 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.31 0.05 -0.01 0.17 0.03 0.02 -0.20 -0.03 8 1 0.02 -0.01 0.00 0.58 -0.28 -0.11 0.36 -0.18 -0.07 9 1 -0.02 0.01 0.00 0.58 -0.28 0.11 -0.36 0.18 -0.07 10 1 -0.36 0.15 0.00 0.05 -0.02 0.00 0.33 -0.14 0.00 11 1 0.03 -0.31 0.05 -0.01 0.17 -0.03 -0.02 0.20 -0.03 12 1 0.36 -0.15 0.00 0.05 -0.02 0.00 -0.33 0.14 0.00 13 1 0.25 0.16 -0.05 -0.15 -0.10 0.03 0.16 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.25 -0.16 -0.05 -0.15 -0.10 -0.03 -0.16 -0.11 -0.03 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 -- 30.9437 1.1425 0.0012 Raman Activ -- 0.3293 361.5447 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 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.02 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.02 0.31 0.06 0.02 -0.38 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.31 -0.06 -0.02 0.38 -0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 -0.32 -0.23 0.07 14 1 0.32 -0.18 0.00 0.31 -0.17 0.00 -0.27 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.17 0.00 0.27 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 0.32 0.23 0.07 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 12.5506 40.0640 Raman Activ -- 36.0276 91.9677 97.7906 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 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.29 0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 11 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 12 1 0.29 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 13 1 0.30 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.19 0.06 14 1 0.25 -0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 15 1 -0.25 0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 16 1 -0.30 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.19 -0.06 ------------------- - 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 -- 397.96627 480.14653 758.21122 X 0.00000 0.44080 0.89761 Y 0.00000 0.89761 -0.44080 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 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 -130.299944 Total V=0 0.185157D+14 13.267540 30.549640 Vib (Bot) 0.647597D-69 -69.188695 -159.312859 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 -0.793007 Vib (Bot) 4 0.390460D+00 -0.408423 -0.940429 Vib (Bot) 5 0.370401D+00 -0.431327 -0.993168 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994509 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096139 Vib (V=0) 0.464934D+01 0.667391 1.536725 Vib (V=0) 1 0.189555D+01 0.277734 0.639507 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 0.000053840 0.000078304 -0.000078731 2 6 -0.000006203 -0.000056450 0.000112673 3 6 0.000008809 -0.000052574 -0.000001237 4 6 -0.000020149 -0.000041610 -0.000026567 5 6 -0.000125384 -0.000011325 0.000008424 6 6 0.000100657 0.000060577 -0.000037779 7 1 0.000034649 -0.000005213 0.000043189 8 1 -0.000054417 0.000018326 -0.000021958 9 1 0.000030009 -0.000013640 0.000051890 10 1 -0.000008140 0.000005810 0.000016934 11 1 -0.000043320 0.000024308 -0.000025011 12 1 -0.000012827 0.000007585 0.000012834 13 1 0.000013448 -0.000009833 -0.000036553 14 1 0.000000652 0.000005486 0.000002979 15 1 -0.000000585 0.000005955 0.000001897 16 1 0.000028960 -0.000015706 -0.000022984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125384 RMS 0.000042281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095220 RMS 0.000024682 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 D6 D41 D21 D34 1 0.15005 0.11755 -0.11755 0.11738 -0.11738 Angle between quadratic step and forces= 53.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040034 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 9. 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 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 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 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61066 -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 0.00001 0.00001 1.80442 A2 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A5 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 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 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A12 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A13 1.76442 0.00000 0.00000 -0.00036 -0.00036 1.76406 A14 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 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 1.59521 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 1.13034 -0.00002 0.00000 -0.00019 -0.00019 1.13015 D2 -1.63880 0.00001 0.00000 0.00080 0.00080 -1.63801 D3 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D4 0.30222 0.00005 0.00000 0.00157 0.00157 0.30379 D5 -0.60095 -0.00001 0.00000 -0.00005 -0.00005 -0.60100 D6 2.91309 0.00002 0.00000 0.00094 0.00094 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D9 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D17 -3.07272 0.00003 0.00000 0.00078 0.00078 -3.07194 D18 0.60047 0.00002 0.00000 0.00053 0.00053 0.60100 D19 1.63879 -0.00001 0.00000 -0.00079 -0.00079 1.63800 D20 -0.30360 0.00000 0.00000 -0.00019 -0.00019 -0.30379 D21 -2.91360 -0.00001 0.00000 -0.00044 -0.00044 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09633 0.00001 0.00000 0.00036 0.00036 2.09669 D24 -2.17124 0.00002 0.00000 0.00054 0.00054 -2.17070 D25 2.17124 -0.00002 0.00000 -0.00054 -0.00054 2.17070 D26 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -0.00001 0.00000 -0.00036 -0.00036 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00018 0.00018 2.01580 D31 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D32 -1.63879 0.00001 0.00000 0.00079 0.00079 -1.63800 D33 -0.60047 -0.00002 0.00000 -0.00053 -0.00053 -0.60100 D34 2.91360 0.00001 0.00000 0.00044 0.00044 2.91404 D35 3.07272 -0.00003 0.00000 -0.00078 -0.00078 3.07194 D36 0.30360 0.00000 0.00000 0.00019 0.00019 0.30379 D37 -1.13034 0.00002 0.00000 0.00019 0.00019 -1.13015 D38 0.60095 0.00001 0.00000 0.00005 0.00005 0.60100 D39 -3.07136 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D40 1.63880 -0.00001 0.00000 -0.00080 -0.00080 1.63801 D41 -2.91309 -0.00002 0.00000 -0.00094 -0.00094 -2.91404 D42 -0.30222 -0.00005 0.00000 -0.00157 -0.00157 -0.30379 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.715336D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.646 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8607 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0354 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.399 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3839 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6601 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.837 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0935 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3825 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3839 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3825 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0935 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.837 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6601 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4699 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4633 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.399 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0354 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8607 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.646 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7636 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8966 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9761 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.316 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4318 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.908 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1402 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3632 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3632 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4966 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.763 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0538 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4043 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8958 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.395 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9369 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1106 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4028 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4028 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1106 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4866 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.763 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8958 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4043 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9369 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0538 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.395 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7636 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4318 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9761 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8966 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.908 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RHF|3-21G|C6H10|MAW210|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boat_ts_opt1_ma w||0,1|C,0.662318463,-2.7003859355,-0.251205795|C,1.4015481206,-1.5443 499696,-0.0908120997|C,0.8664362072,-0.4178566089,0.5035121229|C,-0.68 25922383,0.1686523376,-0.8514424137|C,-0.6104381248,-0.7825512198,-1.8 507216086|C,-0.8866634458,-2.1138946092,-1.6061196254|H,1.0887043657,- 3.5351439328,-0.7753345965|H,2.2573253088,-1.4097040368,-0.7296663472| H,-0.0124388765,-0.5503027746,-2.7150574412|H,-1.6455212447,-2.3624829 016,-0.8875937608|H,-0.7578840818,-2.8359697839,-2.3905685849|H,-0.058 5707326,-2.9633502877,0.5005316813|H,1.4483448004,0.4833096814,0.55468 9433|H,0.1578439873,-0.5401007108,1.3016162962|H,-1.4287061816,0.06061 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:50:02 2012.