Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47768 -2.4516 0.88297 H -0.00249 -2.5441 1.8579 H -0.99693 -3.33118 0.51158 C -0.4285 -1.31611 0.18545 H -0.91903 -1.27218 -0.78904 C 0.27397 -0.05906 0.62011 H 0.69375 -0.18271 1.6271 H -0.43629 0.77872 0.6753 C 1.39276 0.29812 -0.38859 H 2.36361 0.3504 0.12155 H 1.19697 1.30014 -0.79725 C 1.43385 -0.72155 -1.49366 H 0.52334 -0.8117 -2.08948 C 2.47154 -1.51005 -1.77605 H 3.39935 -1.45805 -1.20922 H 2.4382 -2.23451 -2.58555 ---------------- TS Boat QST2 syn ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43104 0.38721 0.65889 H -0.53982 0.33492 0.14875 H 0.62683 -0.61482 1.06755 C 0.38994 1.40687 1.76395 H 1.30046 1.49703 2.35978 C -0.64774 2.19537 2.04635 H -1.57556 2.14337 1.47951 H -0.6144 2.91983 2.85585 C 2.30147 3.13692 -0.61267 H 1.82629 3.22942 -1.5876 H 2.82073 4.01651 -0.24128 C 2.2523 2.00144 0.08484 H 2.74283 1.95751 1.05933 C 1.54982 0.74438 -0.34982 H 1.13005 0.86803 -1.35681 H 2.26009 -0.09339 -0.40501 Iteration 1 RMS(Cart)= 0.09210660 RMS(Int)= 0.97076932 Iteration 2 RMS(Cart)= 0.06857076 RMS(Int)= 0.95239089 Iteration 3 RMS(Cart)= 0.06413858 RMS(Int)= 0.93926357 Iteration 4 RMS(Cart)= 0.06151798 RMS(Int)= 0.93037745 Iteration 5 RMS(Cart)= 0.05761165 RMS(Int)= 0.92386098 Iteration 6 RMS(Cart)= 0.05388967 RMS(Int)= 0.91924656 Iteration 7 RMS(Cart)= 0.05170475 RMS(Int)= 0.91599517 Iteration 8 RMS(Cart)= 0.04835258 RMS(Int)= 0.91366382 Iteration 9 RMS(Cart)= 0.04495646 RMS(Int)= 0.91224695 Iteration 10 RMS(Cart)= 0.04136676 RMS(Int)= 0.91167618 Iteration 11 RMS(Cart)= 0.03817919 RMS(Int)= 0.91188470 Iteration 12 RMS(Cart)= 0.02342181 RMS(Int)= 0.91244067 Iteration 13 RMS(Cart)= 0.00561994 RMS(Int)= 0.91266283 Iteration 14 RMS(Cart)= 0.00314371 RMS(Int)= 0.91278063 Iteration 15 RMS(Cart)= 0.00199765 RMS(Int)= 0.91286037 Iteration 16 RMS(Cart)= 0.00133260 RMS(Int)= 0.91291854 Iteration 17 RMS(Cart)= 0.00091535 RMS(Int)= 0.91296162 Iteration 18 RMS(Cart)= 0.00064135 RMS(Int)= 0.91299347 Iteration 19 RMS(Cart)= 0.00045557 RMS(Int)= 0.91301692 Iteration 20 RMS(Cart)= 0.00032665 RMS(Int)= 0.91303413 Iteration 21 RMS(Cart)= 0.00023570 RMS(Int)= 0.91304672 Iteration 22 RMS(Cart)= 0.00017080 RMS(Int)= 0.91305592 Iteration 23 RMS(Cart)= 0.00012412 RMS(Int)= 0.91306263 Iteration 24 RMS(Cart)= 0.00009038 RMS(Int)= 0.91306753 Iteration 25 RMS(Cart)= 0.00006589 RMS(Int)= 0.91307111 Iteration 26 RMS(Cart)= 0.00004808 RMS(Int)= 0.91307372 Iteration 27 RMS(Cart)= 0.00003511 RMS(Int)= 0.91307562 Iteration 28 RMS(Cart)= 0.00002564 RMS(Int)= 0.91307701 Iteration 29 RMS(Cart)= 0.00001874 RMS(Int)= 0.91307803 Iteration 30 RMS(Cart)= 0.00001369 RMS(Int)= 0.91307877 Iteration 31 RMS(Cart)= 0.00001001 RMS(Int)= 0.91307931 Iteration 32 RMS(Cart)= 0.00000732 RMS(Int)= 0.91307971 Iteration 33 RMS(Cart)= 0.00000535 RMS(Int)= 0.91307999 Iteration 34 RMS(Cart)= 0.00000391 RMS(Int)= 0.91308021 Iteration 35 RMS(Cart)= 0.00000286 RMS(Int)= 0.91308036 Iteration 36 RMS(Cart)= 0.00000209 RMS(Int)= 0.91308047 Iteration 37 RMS(Cart)= 0.00000153 RMS(Int)= 0.91308056 Iteration 38 RMS(Cart)= 0.00000112 RMS(Int)= 0.91308062 Iteration 39 RMS(Cart)= 0.00000082 RMS(Int)= 0.91308066 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.91308069 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91308072 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.91308073 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.91308074 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91308075 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91308076 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.91308077 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91308077 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91308077 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0570 2.0659 0.0089 0.0089 2 2.0538 2.0660 0.0122 0.0122 1.0000 3 2.5200 2.6781 0.1613 0.1581 0.9802 4 7.7120 5.3500 -2.3932 -2.3620 0.9870 5 2.0633 2.0633 0.0000 0.0000 6 2.8425 2.6841 -0.1613 -0.1584 0.9825 7 2.0749 2.0659 -0.0089 -0.0089 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.9256 5.2876 2.3932 2.3620 0.9870 10 2.0749 2.0659 -0.0089 -0.0089 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.8425 2.6841 -0.1613 -0.1584 0.9825 13 2.0633 2.0633 0.0000 0.0000 14 2.5200 2.6781 0.1613 0.1581 0.9802 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 2.0329 1.9817 -0.0857 -0.0513 0.5982 18 2.1232 2.0556 -0.0977 -0.0676 0.6917 19 1.8626 1.8443 0.0314 -0.0183 -0.5835 20 2.1270 2.1610 -0.0996 0.0340 -0.3410 21 1.8853 1.0642 0.0076 -0.8211 22 0.9717 1.4685 0.4741 0.4968 1.0480 23 2.0766 2.0521 -0.0284 -0.0245 0.8634 24 2.1867 2.1639 0.0000 -0.0227 25 2.0198 2.0553 0.0284 0.0355 1.2485 26 1.9278 2.0687 0.0977 0.1409 1.4417 27 1.9279 2.0692 0.0996 0.1413 1.4191 28 1.9199 1.4804 -0.4741 -0.4394 0.9269 29 1.8616 1.9989 0.0857 0.1373 1.6029 30 1.9254 1.8862 -0.0314 -0.0392 1.2483 31 1.9004 1.8550 -0.0076 -0.0454 32 1.9254 1.8862 -0.0314 -0.0392 1.2483 33 1.9004 1.8550 -0.0076 -0.0454 34 1.9199 1.4804 -0.4741 -0.4394 0.9269 35 1.8616 1.9989 0.0857 0.1373 1.6029 36 1.9278 2.0687 0.0977 0.1409 1.4417 37 1.9279 2.0692 0.0996 0.1413 1.4191 38 2.0198 2.0553 0.0284 0.0355 1.2485 39 2.1867 2.1639 0.0000 -0.0227 40 2.0766 2.0521 -0.0284 -0.0245 0.8634 41 0.9717 1.4685 0.4741 0.4968 1.0480 42 1.8626 1.8443 0.0314 -0.0183 -0.5835 43 1.8853 1.0642 0.0076 -0.8211 44 2.1232 2.0556 -0.0977 -0.0676 0.6917 45 2.1270 2.1610 -0.0996 0.0340 -0.3410 46 2.0329 1.9817 -0.0857 -0.0513 0.5982 47 3.1397 3.0487 -0.0226 -0.0911 4.0365 48 0.0125 0.0761 -0.0367 0.0636 -1.7339 49 -0.0067 0.3667 0.5230 0.3734 0.7139 50 -3.1340 -2.6059 0.5089 0.5281 1.0376 51 1.5806 1.2223 -1.3198 -0.3584 0.2715 52 -1.5467 -1.7503 1.8077 -0.2037 -0.1127 53 -2.0469 -2.0463 2.0890 0.0006 0.0003 54 0.0000 0.0000 0.0000 0.0000 55 2.1985 1.8952 -2.1179 -0.3033 0.1432 56 2.0378 2.3417 -2.0763 0.3039 -0.1463 57 -2.1985 -1.8952 2.1179 0.3033 0.1432 58 0.0000 0.0000 0.0000 0.0000 59 0.0000 0.0000 0.0000 0.0000 60 2.0469 2.0463 -2.0890 -0.0006 0.0003 61 -2.0378 -2.3417 2.0763 -0.3039 -0.1463 62 -0.0609 -0.1245 0.0367 -0.0636 -1.7337 63 -2.1161 -2.6811 -0.5089 -0.5650 1.1101 64 2.0687 1.7566 -1.8077 -0.3121 0.1727 65 3.0946 -3.0968 0.0226 -6.1914 -274.3727 66 1.0394 0.6298 -0.5230 -0.4096 0.7831 67 -1.0590 -1.2157 1.3198 -0.1568 -0.1188 68 -2.1310 -2.0656 2.0890 0.0654 0.0313 69 2.1149 2.0641 -2.0763 -0.0508 0.0244 70 0.0000 0.0000 0.0000 0.0000 71 0.0000 0.0000 0.0000 0.0000 72 -2.0373 -2.1535 2.1179 -0.1162 -0.0549 73 2.1310 2.0656 -2.0890 -0.0654 0.0313 74 2.0373 2.1535 -2.1179 0.1162 -0.0549 75 0.0000 0.0000 0.0000 0.0000 76 -2.1149 -2.0641 2.0763 0.0508 0.0244 77 1.0590 1.2157 -1.3198 0.1568 -0.1188 78 -2.0687 -1.7566 1.8077 0.3121 0.1727 79 -3.0946 3.0968 -0.0226 6.1914 -274.3728 80 0.0609 0.1245 -0.0367 0.0636 -1.7337 81 -1.0394 -0.6298 0.5230 0.4096 0.7831 82 2.1161 2.6811 0.5089 0.5650 1.1101 83 1.5467 1.7503 -1.8077 0.2037 -0.1127 84 -0.0125 -0.0761 0.0367 -0.0636 -1.7339 85 3.1340 2.6059 -0.5089 -0.5281 1.0376 86 -1.5806 -1.2223 1.3198 0.3584 0.2715 87 -3.1397 -3.0487 0.0226 0.0911 4.0365 88 0.0067 -0.3667 -0.5230 -0.3734 0.7139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.4172 1.3335 1.5042 estimate D2E/DX2 ! ! R4 R(1,14) 2.8311 4.081 1.5481 estimate D2E/DX2 ! ! R5 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(4,6) 1.4203 1.5042 1.3335 estimate D2E/DX2 ! ! R7 R(6,7) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R8 R(6,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(6,9) 2.7981 1.5481 4.081 estimate D2E/DX2 ! ! R10 R(9,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(9,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(9,12) 1.4203 1.5042 1.3335 estimate D2E/DX2 ! ! R13 R(12,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(12,14) 1.4172 1.3335 1.5042 estimate D2E/DX2 ! ! R15 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(14,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.5411 116.4778 106.6599 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.7791 121.6516 110.4543 estimate D2E/DX2 ! ! A3 A(2,1,14) 105.6704 106.7205 110.3199 estimate D2E/DX2 ! ! A4 A(3,1,4) 123.8161 121.8701 110.4582 estimate D2E/DX2 ! ! A5 A(3,1,14) 60.9749 108.019 108.8854 estimate D2E/DX2 ! ! A6 A(4,1,14) 84.1403 55.6736 110.0 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.5766 118.9816 115.7271 estimate D2E/DX2 ! ! A8 A(1,4,6) 123.9846 125.2867 125.2867 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.7587 115.7271 118.9816 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.5259 110.4543 121.6516 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.5553 110.4582 121.8701 estimate D2E/DX2 ! ! A12 A(4,6,9) 84.8224 110.0 55.6736 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.5285 106.6599 116.4778 estimate D2E/DX2 ! ! A14 A(7,6,9) 108.0734 110.3199 106.7205 estimate D2E/DX2 ! ! A15 A(8,6,9) 106.2854 108.8854 108.019 estimate D2E/DX2 ! ! A16 A(6,9,10) 108.0734 110.3199 106.7205 estimate D2E/DX2 ! ! A17 A(6,9,11) 106.2854 108.8854 108.019 estimate D2E/DX2 ! ! A18 A(6,9,12) 84.8224 110.0 55.6736 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.5285 106.6599 116.4778 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.5259 110.4543 121.6516 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.5553 110.4582 121.8701 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.7587 115.7271 118.9816 estimate D2E/DX2 ! ! A23 A(9,12,14) 123.9846 125.2867 125.2867 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.5766 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(1,14,12) 84.1403 55.6736 110.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 105.6704 106.7205 110.3199 estimate D2E/DX2 ! ! A27 A(1,14,16) 60.9749 108.019 108.8854 estimate D2E/DX2 ! ! A28 A(12,14,15) 117.7791 121.6516 110.4543 estimate D2E/DX2 ! ! A29 A(12,14,16) 123.8161 121.8701 110.4582 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.5411 116.4778 106.6599 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 174.6749 179.8937 177.3079 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 4.3574 0.714 -3.4886 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 21.0104 -0.3844 59.551 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -149.3072 -179.5641 -121.2455 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 70.03 90.5627 -60.6754 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -100.2876 -88.617 118.5281 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -117.2457 -117.2803 122.0965 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 108.5871 125.9629 -116.7301 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 134.1672 116.7568 -121.1734 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -108.5871 -125.9629 116.7301 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 117.2457 117.2803 -122.0965 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -134.1672 -116.7568 121.1734 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -7.1316 -3.4886 0.714 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -153.6167 -121.2455 -179.5641 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 100.6444 118.5281 -88.617 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -177.4328 177.3079 179.8937 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 36.0821 59.551 -0.3844 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -69.6568 -60.6754 90.5627 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -118.3482 -122.0965 117.2803 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 118.2654 121.1734 -116.7568 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -123.3864 -116.7301 125.9629 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 118.3482 122.0965 -117.2803 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 123.3864 116.7301 -125.9629 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -118.2654 -121.1734 116.7568 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 69.6568 60.6754 -90.5627 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -100.6444 -118.5281 88.617 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 177.4328 -177.3079 -179.8937 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 7.1316 3.4886 -0.714 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -36.0821 -59.551 0.3844 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 153.6167 121.2455 179.5641 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 100.2876 88.617 -118.5281 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -4.3574 -0.714 3.4886 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 149.3072 179.5641 121.2455 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -70.03 -90.5627 60.6754 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -174.6749 -179.8937 -177.3079 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -21.0104 0.3844 -59.551 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 -0.006194 -2.497341 0.430521 2 1 0 0.501266 -2.682637 1.380951 3 1 0 0.253301 -3.216918 -0.350594 4 6 0 -0.460964 -1.180588 0.170316 5 1 0 -0.886996 -0.978319 -0.814446 6 6 0 -0.219595 -0.073509 1.026757 7 1 0 0.246009 -0.257109 1.998700 8 1 0 -0.924247 0.762258 1.011680 9 6 0 1.802476 0.572042 -0.796350 10 1 0 2.758277 0.544940 -0.266372 11 1 0 1.540935 1.549274 -1.210938 12 6 0 1.375851 -0.594179 -1.485765 13 1 0 0.399992 -0.567445 -1.974800 14 6 0 2.039737 -1.844173 -1.414099 15 1 0 2.973984 -1.893215 -0.848462 16 1 0 1.532552 -2.808514 -1.503972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093284 1.828987 0.000000 4 C 1.417167 2.155847 2.219947 0.000000 5 H 2.152484 3.106725 2.554754 1.091866 0.000000 6 C 2.505195 2.729953 3.464354 1.420343 2.157344 7 H 2.746167 2.515941 3.778850 2.166936 3.117312 8 H 3.435922 3.746432 4.367638 2.167297 2.523041 9 C 3.767972 4.126346 4.117628 3.021475 3.104385 10 H 4.169344 4.269078 4.520351 3.678540 3.988574 11 H 4.632827 5.070293 5.011465 3.656174 3.527149 12 C 3.033846 3.653029 3.070422 2.541725 2.391383 13 H 3.110475 3.968043 3.111153 2.391383 1.780892 14 C 2.831093 3.298822 2.491351 3.033846 3.110475 15 H 3.298822 3.421668 3.066297 3.653029 3.968043 16 H 2.491351 3.066297 1.770185 3.070422 3.111153 6 7 8 9 10 6 C 0.000000 7 H 1.093237 0.000000 8 H 1.093284 1.839243 0.000000 9 C 2.798076 3.304903 3.277220 0.000000 10 H 3.304903 3.476395 3.904052 1.093237 0.000000 11 H 3.277220 3.904052 3.411238 1.093284 1.839243 12 C 3.021475 3.678540 3.656174 1.420343 2.166936 13 H 3.104385 3.988574 3.527149 2.157344 3.117312 14 C 3.767972 4.169344 4.632827 2.505195 2.746167 15 H 4.126346 4.269078 5.070293 2.729953 2.515941 16 H 4.117628 4.520351 5.011465 3.464354 3.778850 11 12 13 14 15 11 H 0.000000 12 C 2.167297 0.000000 13 H 2.523041 1.091866 0.000000 14 C 3.435922 1.417167 2.152484 0.000000 15 H 3.746432 2.155847 3.106725 1.093237 0.000000 16 H 4.367638 2.219947 2.554754 1.093284 1.828987 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 -0.190757 1.250722 1.415546 2 1 0 -1.243345 1.245079 1.710834 3 1 0 0.109093 2.158454 0.885093 4 6 0 0.461353 0.000849 1.270863 5 1 0 1.484794 0.005739 0.890446 6 6 0 -0.190757 -1.254418 1.399038 7 1 0 -1.229927 -1.270677 1.738198 8 1 0 0.400356 -2.121518 1.705619 9 6 0 -0.190757 -1.254418 -1.399038 10 1 0 -1.229927 -1.270677 -1.738198 11 1 0 0.400356 -2.121518 -1.705619 12 6 0 0.461353 0.000849 -1.270863 13 1 0 1.484794 0.005739 -0.890446 14 6 0 -0.190757 1.250722 -1.415546 15 1 0 -1.243345 1.245079 -1.710834 16 1 0 0.109093 2.158454 -0.885093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846545 2.9273199 1.9816742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1228379959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.492057091 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0049 ********************************************************************** 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 -- -11.19505 -11.19443 -11.18461 -11.18337 -11.18117 Alpha occ. eigenvalues -- -11.18048 -1.07147 -1.03736 -0.91829 -0.88837 Alpha occ. eigenvalues -- -0.77799 -0.73535 -0.66087 -0.62023 -0.59235 Alpha occ. eigenvalues -- -0.57928 -0.55333 -0.52136 -0.51674 -0.47785 Alpha occ. eigenvalues -- -0.44253 -0.32331 -0.23857 Alpha virt. eigenvalues -- 0.03525 0.16068 0.24973 0.27584 0.28399 Alpha virt. eigenvalues -- 0.31185 0.31627 0.33641 0.33787 0.35579 Alpha virt. eigenvalues -- 0.36387 0.44278 0.45504 0.50942 0.55707 Alpha virt. eigenvalues -- 0.58491 0.60017 0.85884 0.86050 0.93220 Alpha virt. eigenvalues -- 0.95770 0.98130 1.00166 1.00862 1.02265 Alpha virt. eigenvalues -- 1.03810 1.06638 1.08868 1.12346 1.14569 Alpha virt. eigenvalues -- 1.21150 1.24817 1.25241 1.29864 1.29986 Alpha virt. eigenvalues -- 1.31877 1.36543 1.36666 1.36718 1.39556 Alpha virt. eigenvalues -- 1.42474 1.45061 1.52980 1.54839 1.60607 Alpha virt. eigenvalues -- 1.70553 1.75342 1.93712 1.95338 2.17490 Alpha virt. eigenvalues -- 2.67324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278014 0.389076 0.379973 0.475757 -0.039916 -0.079929 2 H 0.389076 0.483047 -0.026433 -0.054060 0.001990 0.000489 3 H 0.379973 -0.026433 0.480573 -0.043285 -0.000447 0.002125 4 C 0.475757 -0.054060 -0.043285 5.328108 0.398438 0.398742 5 H -0.039916 0.001990 -0.000447 0.398438 0.464946 -0.040095 6 C -0.079929 0.000489 0.002125 0.398742 -0.040095 5.252444 7 H 0.000293 0.001916 0.000054 -0.051580 0.001965 0.388445 8 H 0.002608 0.000034 -0.000042 -0.048916 -0.001555 0.380105 9 C -0.006544 -0.000065 -0.000072 -0.011046 -0.001148 0.103926 10 H 0.000053 0.000000 -0.000002 0.000212 0.000005 -0.000643 11 H 0.000032 0.000000 0.000000 0.000005 0.000027 -0.002409 12 C -0.011030 0.000188 0.001506 -0.109734 -0.007064 -0.011046 13 H 0.000784 -0.000002 -0.000046 -0.007064 0.002261 -0.001148 14 C 0.008258 0.000736 -0.001288 -0.011030 0.000784 -0.006544 15 H 0.000736 -0.000091 0.000077 0.000188 -0.000002 -0.000065 16 H -0.001288 0.000077 0.001498 0.001506 -0.000046 -0.000072 7 8 9 10 11 12 1 C 0.000293 0.002608 -0.006544 0.000053 0.000032 -0.011030 2 H 0.001916 0.000034 -0.000065 0.000000 0.000000 0.000188 3 H 0.000054 -0.000042 -0.000072 -0.000002 0.000000 0.001506 4 C -0.051580 -0.048916 -0.011046 0.000212 0.000005 -0.109734 5 H 0.001965 -0.001555 -0.001148 0.000005 0.000027 -0.007064 6 C 0.388445 0.380105 0.103926 -0.000643 -0.002409 -0.011046 7 H 0.475399 -0.025543 -0.000643 0.000001 0.000000 0.000212 8 H -0.025543 0.486309 -0.002409 0.000000 0.000087 0.000005 9 C -0.000643 -0.002409 5.252444 0.388445 0.380105 0.398742 10 H 0.000001 0.000000 0.388445 0.475399 -0.025543 -0.051580 11 H 0.000000 0.000087 0.380105 -0.025543 0.486309 -0.048916 12 C 0.000212 0.000005 0.398742 -0.051580 -0.048916 5.328108 13 H 0.000005 0.000027 -0.040095 0.001965 -0.001555 0.398438 14 C 0.000053 0.000032 -0.079929 0.000293 0.002608 0.475757 15 H 0.000000 0.000000 0.000489 0.001916 0.000034 -0.054060 16 H -0.000002 0.000000 0.002125 0.000054 -0.000042 -0.043285 13 14 15 16 1 C 0.000784 0.008258 0.000736 -0.001288 2 H -0.000002 0.000736 -0.000091 0.000077 3 H -0.000046 -0.001288 0.000077 0.001498 4 C -0.007064 -0.011030 0.000188 0.001506 5 H 0.002261 0.000784 -0.000002 -0.000046 6 C -0.001148 -0.006544 -0.000065 -0.000072 7 H 0.000005 0.000053 0.000000 -0.000002 8 H 0.000027 0.000032 0.000000 0.000000 9 C -0.040095 -0.079929 0.000489 0.002125 10 H 0.001965 0.000293 0.001916 0.000054 11 H -0.001555 0.002608 0.000034 -0.000042 12 C 0.398438 0.475757 -0.054060 -0.043285 13 H 0.464946 -0.039916 0.001990 -0.000447 14 C -0.039916 5.278014 0.389076 0.379973 15 H 0.001990 0.389076 0.483047 -0.026433 16 H -0.000447 0.379973 -0.026433 0.480573 Mulliken charges: 1 1 C -0.396879 2 H 0.203097 3 H 0.205808 4 C -0.266242 5 H 0.219858 6 C -0.384326 7 H 0.209424 8 H 0.209258 9 C -0.384326 10 H 0.209424 11 H 0.209258 12 C -0.266242 13 H 0.219858 14 C -0.396879 15 H 0.203097 16 H 0.205808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012026 4 C -0.046384 6 C 0.034357 9 C 0.034357 12 C -0.046384 14 C 0.012026 Electronic spatial extent (au): = 675.4198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2450 Y= -0.2730 Z= 0.0000 Tot= 0.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9118 YY= -37.4678 ZZ= -44.5155 XY= -1.1962 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7198 YY= 2.1639 ZZ= -4.8838 XY= -1.1962 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3291 YYY= 0.7826 ZZZ= 0.0000 XYY= 0.2616 XXY= -0.9442 XXZ= 0.0000 XZZ= -7.8990 YZZ= -11.0826 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8267 YYYY= -334.3850 ZZZZ= -552.7129 XXXY= 1.7755 XXXZ= 0.0000 YYYX= -3.4180 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.9846 XXZZ= -94.5620 YYZZ= -140.9680 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4394 N-N= 2.161228379959D+02 E-N=-9.694390636093D+02 KE= 2.303580317058D+02 Symmetry A' KE= 1.151420432672D+02 Symmetry A" KE= 1.152159884386D+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 0.025191635 0.058309476 -0.010311075 2 1 -0.009723024 0.000763508 -0.008386540 3 1 -0.031180104 0.004190303 0.013932731 4 6 0.003085572 -0.046948418 0.022749724 5 1 -0.004846969 -0.004927868 0.021723110 6 6 -0.007577783 -0.013927049 -0.011149075 7 1 -0.000870300 0.003359347 -0.014276925 8 1 0.017883534 -0.003385272 -0.007035362 9 6 -0.005518076 -0.013269482 -0.013006115 10 1 -0.014526276 -0.001000359 -0.001964639 11 1 -0.006292086 -0.011103402 0.014761479 12 6 0.036941714 -0.036139756 -0.007775117 13 1 0.022315850 0.003743933 -0.002767003 14 6 -0.030274473 0.040601776 0.039697403 15 1 -0.007719766 0.001403054 -0.010192686 16 1 0.013110551 0.018330210 -0.025999911 ------------------------------------------------------------------- Cartesian Forces: Max 0.058309476 RMS 0.020117879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067083655 RMS 0.014492326 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 --- 0.00560 0.01651 0.01871 0.01890 0.02285 Eigenvalues --- 0.03202 0.03273 0.03445 0.03600 0.05235 Eigenvalues --- 0.05408 0.05453 0.05687 0.06277 0.06476 Eigenvalues --- 0.07429 0.07665 0.07901 0.08210 0.08971 Eigenvalues --- 0.09271 0.10859 0.11297 0.12584 0.15741 Eigenvalues --- 0.15777 0.17280 0.22020 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.39167 0.40993 Eigenvalues --- 0.42218 0.427771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D11 D9 D8 D10 1 0.28192 0.26004 0.26004 0.23815 0.23072 D15 D25 D14 D7 D28 1 0.23072 0.21150 0.20884 0.20884 0.20717 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00217 -0.00217 0.05114 0.05235 2 R2 0.00296 -0.00296 0.00000 0.01651 3 R3 0.03643 -0.03643 0.00000 0.01871 4 R4 -0.55447 0.55447 -0.00532 0.01890 5 R5 0.00000 0.00000 0.00377 0.02285 6 R6 -0.03675 0.03675 0.00000 0.03202 7 R7 -0.00217 0.00217 -0.01797 0.03273 8 R8 -0.00296 0.00296 0.00000 0.03445 9 R9 0.55447 -0.55447 -0.00485 0.03600 10 R10 -0.00217 0.00217 0.00000 0.00560 11 R11 -0.00296 0.00296 0.00000 0.05408 12 R12 -0.03675 0.03675 0.01152 0.05453 13 R13 0.00000 0.00000 0.00217 0.05687 14 R14 0.03643 -0.03643 0.00000 0.06277 15 R15 0.00217 -0.00217 0.00000 0.06476 16 R16 0.00296 -0.00296 0.00045 0.07429 17 A1 -0.00317 0.00317 0.00000 0.07665 18 A2 -0.02681 0.02681 0.00243 0.07901 19 A3 0.07913 -0.07913 0.00782 0.08210 20 A4 -0.00933 0.00933 -0.00072 0.08971 21 A5 -0.20073 0.20073 0.00000 0.09271 22 A6 0.05645 -0.05645 0.01104 0.10859 23 A7 -0.01479 0.01479 0.00000 0.11297 24 A8 0.00436 -0.00436 0.00000 0.12584 25 A9 0.00749 -0.00749 0.00000 0.15741 26 A10 0.03469 -0.03469 0.00071 0.15777 27 A11 0.03386 -0.03386 0.00000 0.17280 28 A12 -0.15379 0.15379 0.00679 0.22020 29 A13 0.01056 -0.01056 0.00278 0.34435 30 A14 0.07537 -0.07537 0.00000 0.34436 31 A15 -0.06208 0.06208 -0.01707 0.34436 32 A16 0.07537 -0.07537 0.00000 0.34436 33 A17 -0.06208 0.06208 -0.00132 0.34441 34 A18 -0.15379 0.15379 0.00000 0.34441 35 A19 0.01056 -0.01056 -0.01278 0.34441 36 A20 0.03469 -0.03469 0.00000 0.34441 37 A21 0.03386 -0.03386 -0.01316 0.34598 38 A22 0.00749 -0.00749 0.00000 0.34598 39 A23 0.00436 -0.00436 0.00000 0.39167 40 A24 -0.01479 0.01479 0.00000 0.40993 41 A25 0.05645 -0.05645 -0.00704 0.42218 42 A26 0.07913 -0.07913 -0.05017 0.42777 43 A27 -0.20073 0.20073 0.000001000.00000 44 A28 -0.02681 0.02681 0.000001000.00000 45 A29 -0.00933 0.00933 0.000001000.00000 46 A30 -0.00317 0.00317 0.000001000.00000 47 D1 -0.05230 0.05230 0.000001000.00000 48 D2 -0.03213 0.03213 0.000001000.00000 49 D3 0.04933 -0.04933 0.000001000.00000 50 D4 0.06950 -0.06950 0.000001000.00000 51 D5 -0.17015 0.17015 0.000001000.00000 52 D6 -0.14998 0.14998 0.000001000.00000 53 D7 0.01073 -0.01073 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06446 0.06446 0.000001000.00000 56 D10 0.07518 -0.07518 0.000001000.00000 57 D11 0.06446 -0.06446 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.01073 0.01073 0.000001000.00000 61 D15 -0.07518 0.07518 0.000001000.00000 62 D16 0.03445 -0.03445 0.000001000.00000 63 D17 -0.11193 0.11193 0.000001000.00000 64 D18 0.03987 -0.03987 0.000001000.00000 65 D19 0.05664 -0.05664 0.000001000.00000 66 D20 -0.08974 0.08974 0.000001000.00000 67 D21 0.06206 -0.06206 0.000001000.00000 68 D22 0.00741 -0.00741 0.000001000.00000 69 D23 -0.01156 0.01156 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.01898 0.01898 0.000001000.00000 73 D27 -0.00741 0.00741 0.000001000.00000 74 D28 0.01898 -0.01898 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01156 -0.01156 0.000001000.00000 77 D31 -0.06206 0.06206 0.000001000.00000 78 D32 -0.03987 0.03987 0.000001000.00000 79 D33 -0.05664 0.05664 0.000001000.00000 80 D34 -0.03445 0.03445 0.000001000.00000 81 D35 0.08974 -0.08974 0.000001000.00000 82 D36 0.11193 -0.11193 0.000001000.00000 83 D37 0.14998 -0.14998 0.000001000.00000 84 D38 0.03213 -0.03213 0.000001000.00000 85 D39 -0.06950 0.06950 0.000001000.00000 86 D40 0.17015 -0.17015 0.000001000.00000 87 D41 0.05230 -0.05230 0.000001000.00000 88 D42 -0.04933 0.04933 0.000001000.00000 RFO step: Lambda0=8.362551341D-02 Lambda=-1.89527324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.195 Iteration 1 RMS(Cart)= 0.04334139 RMS(Int)= 0.00093153 Iteration 2 RMS(Cart)= 0.00140603 RMS(Int)= 0.00032600 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00032600 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01193 0.00000 -0.00248 -0.00248 2.06344 R2 2.06601 -0.02011 0.00000 -0.00441 -0.00441 2.06159 R3 2.67806 -0.06708 0.00000 -0.00263 -0.00264 2.67542 R4 5.34999 0.02337 0.00000 -0.17901 -0.17887 5.17112 R5 2.06333 -0.01861 0.00000 -0.00496 -0.00496 2.05836 R6 2.68406 -0.02774 0.00000 -0.01815 -0.01813 2.66593 R7 2.06592 -0.01363 0.00000 -0.00437 -0.00437 2.06155 R8 2.06601 -0.01402 0.00000 -0.00473 -0.00473 2.06128 R9 5.28760 -0.01225 0.00000 0.20453 0.20439 5.49199 R10 2.06592 -0.01363 0.00000 -0.00437 -0.00437 2.06155 R11 2.06601 -0.01402 0.00000 -0.00473 -0.00473 2.06128 R12 2.68406 -0.02774 0.00000 -0.01815 -0.01813 2.66593 R13 2.06333 -0.01861 0.00000 -0.00496 -0.00496 2.05836 R14 2.67806 -0.06708 0.00000 -0.00263 -0.00264 2.67542 R15 2.06592 -0.01193 0.00000 -0.00248 -0.00248 2.06344 R16 2.06601 -0.02011 0.00000 -0.00441 -0.00441 2.06159 A1 1.98167 0.00016 0.00000 0.00354 0.00395 1.98561 A2 2.05563 0.00286 0.00000 -0.00349 -0.00407 2.05156 A3 1.84430 -0.00753 0.00000 0.02255 0.02244 1.86674 A4 2.16100 0.00509 0.00000 -0.00205 -0.00195 2.15905 A5 1.06421 0.01980 0.00000 -0.05146 -0.05151 1.01270 A6 1.46852 0.00340 0.00000 0.02744 0.02764 1.49617 A7 2.05210 -0.00307 0.00000 -0.00582 -0.00583 2.04627 A8 2.16394 0.00649 0.00000 0.00338 0.00336 2.16730 A9 2.05528 -0.00362 0.00000 0.00124 0.00124 2.05652 A10 2.06867 -0.00202 0.00000 0.01221 0.01202 2.08069 A11 2.06918 0.00099 0.00000 0.01491 0.01346 2.08264 A12 1.48043 0.01168 0.00000 -0.04490 -0.04505 1.43538 A13 1.99890 0.00440 0.00000 0.00634 0.00595 2.00485 A14 1.88624 -0.01291 0.00000 0.01572 0.01595 1.90219 A15 1.85503 -0.00469 0.00000 -0.02959 -0.02915 1.82588 A16 1.88624 -0.01291 0.00000 0.01572 0.01595 1.90219 A17 1.85503 -0.00469 0.00000 -0.02959 -0.02915 1.82588 A18 1.48043 0.01168 0.00000 -0.04490 -0.04505 1.43538 A19 1.99890 0.00440 0.00000 0.00634 0.00595 2.00485 A20 2.06867 -0.00202 0.00000 0.01221 0.01202 2.08069 A21 2.06918 0.00099 0.00000 0.01491 0.01346 2.08264 A22 2.05528 -0.00362 0.00000 0.00124 0.00124 2.05652 A23 2.16394 0.00649 0.00000 0.00338 0.00336 2.16730 A24 2.05210 -0.00307 0.00000 -0.00582 -0.00583 2.04627 A25 1.46852 0.00340 0.00000 0.02744 0.02764 1.49617 A26 1.84430 -0.00753 0.00000 0.02255 0.02244 1.86674 A27 1.06421 0.01980 0.00000 -0.05146 -0.05151 1.01270 A28 2.05563 0.00286 0.00000 -0.00349 -0.00407 2.05156 A29 2.16100 0.00509 0.00000 -0.00205 -0.00195 2.15905 A30 1.98167 0.00016 0.00000 0.00354 0.00395 1.98561 D1 3.04865 0.00683 0.00000 -0.00536 -0.00540 3.04325 D2 0.07605 0.00860 0.00000 0.00304 0.00297 0.07902 D3 0.36670 -0.01392 0.00000 -0.00111 -0.00111 0.36559 D4 -2.60590 -0.01215 0.00000 0.00729 0.00726 -2.59865 D5 1.22225 0.01349 0.00000 -0.04495 -0.04491 1.17735 D6 -1.75035 0.01526 0.00000 -0.03655 -0.03654 -1.78689 D7 -2.04632 -0.00365 0.00000 -0.00424 -0.00475 -2.05107 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.89520 0.00604 0.00000 -0.01264 -0.01304 1.88216 D10 2.34166 -0.00970 0.00000 0.00840 0.00829 2.34995 D11 -1.89520 -0.00604 0.00000 0.01264 0.01304 -1.88216 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.04632 0.00365 0.00000 0.00424 0.00475 2.05107 D15 -2.34166 0.00970 0.00000 -0.00840 -0.00829 -2.34995 D16 -0.12447 -0.00241 0.00000 0.00409 0.00427 -0.12020 D17 -2.68112 -0.00994 0.00000 -0.05843 -0.05870 -2.73981 D18 1.75658 -0.01097 0.00000 -0.00133 -0.00126 1.75532 D19 -3.09679 -0.00068 0.00000 0.01313 0.01331 -3.08348 D20 0.62975 -0.00822 0.00000 -0.04939 -0.04965 0.58010 D21 -1.21574 -0.00924 0.00000 0.00771 0.00778 -1.20796 D22 -2.06557 -0.00068 0.00000 0.00043 0.00088 -2.06469 D23 2.06412 0.00409 0.00000 0.00124 0.00199 2.06611 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.15350 0.00477 0.00000 0.00081 0.00111 -2.15239 D27 2.06557 0.00068 0.00000 -0.00043 -0.00088 2.06469 D28 2.15350 -0.00477 0.00000 -0.00081 -0.00111 2.15239 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06412 -0.00409 0.00000 -0.00124 -0.00199 -2.06611 D31 1.21574 0.00924 0.00000 -0.00771 -0.00778 1.20796 D32 -1.75658 0.01097 0.00000 0.00133 0.00126 -1.75532 D33 3.09679 0.00068 0.00000 -0.01313 -0.01331 3.08348 D34 0.12447 0.00241 0.00000 -0.00409 -0.00427 0.12020 D35 -0.62975 0.00822 0.00000 0.04939 0.04965 -0.58010 D36 2.68112 0.00994 0.00000 0.05843 0.05870 2.73981 D37 1.75035 -0.01526 0.00000 0.03655 0.03654 1.78689 D38 -0.07605 -0.00860 0.00000 -0.00304 -0.00297 -0.07902 D39 2.60590 0.01215 0.00000 -0.00729 -0.00726 2.59865 D40 -1.22225 -0.01349 0.00000 0.04495 0.04491 -1.17735 D41 -3.04865 -0.00683 0.00000 0.00536 0.00540 -3.04325 D42 -0.36670 0.01392 0.00000 0.00111 0.00111 -0.36559 Item Value Threshold Converged? Maximum Force 0.067084 0.000450 NO RMS Force 0.014492 0.000300 NO Maximum Displacement 0.144798 0.001800 NO RMS Displacement 0.043712 0.001200 NO Predicted change in Energy= 1.154622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027934 -2.488724 0.398787 2 1 0 0.513980 -2.688101 1.356027 3 1 0 0.327743 -3.171802 -0.397257 4 6 0 -0.452082 -1.176795 0.168920 5 1 0 -0.850606 -0.957960 -0.820895 6 6 0 -0.261090 -0.096318 1.055657 7 1 0 0.187752 -0.282094 2.032463 8 1 0 -0.945650 0.752126 1.019248 9 6 0 1.839143 0.574187 -0.837922 10 1 0 2.800996 0.552191 -0.323648 11 1 0 1.552392 1.549632 -1.232998 12 6 0 1.372877 -0.594172 -1.476471 13 1 0 0.385511 -0.563326 -1.935384 14 6 0 2.005462 -1.857393 -1.384160 15 1 0 2.951769 -1.909831 -0.841894 16 1 0 1.470253 -2.807053 -1.427348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091925 0.000000 3 H 1.090948 1.828293 0.000000 4 C 1.415773 2.150941 2.215567 0.000000 5 H 2.145390 3.097495 2.543437 1.089240 0.000000 6 C 2.497722 2.721819 3.451997 1.410749 2.147418 7 H 2.750210 2.520489 3.778035 2.163948 3.110729 8 H 3.440340 3.752213 4.361791 2.165040 2.513872 9 C 3.767140 4.148733 4.063366 3.054403 3.095563 10 H 4.178390 4.307115 4.471076 3.716790 3.982714 11 H 4.614652 5.073434 4.948754 3.662880 3.497463 12 C 2.985764 3.625643 2.983485 2.525318 2.346486 13 H 3.046862 3.919765 3.028748 2.346486 1.710499 14 C 2.736438 3.228500 2.348699 2.985764 3.046862 15 H 3.228500 3.373333 2.945468 3.625643 3.919765 16 H 2.348699 2.945468 1.580967 2.983485 3.028748 6 7 8 9 10 6 C 0.000000 7 H 1.090927 0.000000 8 H 1.090781 1.838699 0.000000 9 C 2.906234 3.420441 3.351986 0.000000 10 H 3.420441 3.616122 3.985059 1.090927 0.000000 11 H 3.351986 3.985059 3.456709 1.090781 1.838699 12 C 3.054403 3.716790 3.662880 1.410749 2.163948 13 H 3.095563 3.982714 3.497463 2.147418 3.110729 14 C 3.767140 4.178390 4.614652 2.497722 2.750210 15 H 4.148733 4.307115 5.073434 2.721819 2.520489 16 H 4.063366 4.471076 4.948754 3.451997 3.778035 11 12 13 14 15 11 H 0.000000 12 C 2.165040 0.000000 13 H 2.513872 1.089240 0.000000 14 C 3.440340 1.415773 2.145390 0.000000 15 H 3.752213 2.150941 3.097495 1.091925 0.000000 16 H 4.361791 2.215567 2.543437 1.090948 1.828293 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 -0.188208 1.251067 1.368219 2 1 0 -1.232646 1.257367 1.686666 3 1 0 0.100611 2.130256 0.790483 4 6 0 0.456531 -0.004951 1.262659 5 1 0 1.466667 -0.014218 0.855249 6 6 0 -0.188208 -1.245212 1.453117 7 1 0 -1.219670 -1.260163 1.808061 8 1 0 0.404347 -2.118669 1.728355 9 6 0 -0.188208 -1.245212 -1.453117 10 1 0 -1.219670 -1.260163 -1.808061 11 1 0 0.404347 -2.118669 -1.728355 12 6 0 0.456531 -0.004951 -1.262659 13 1 0 1.466667 -0.014218 -0.855249 14 6 0 -0.188208 1.251067 -1.368219 15 1 0 -1.232646 1.257367 -1.686666 16 1 0 0.100611 2.130256 -0.790483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3269171 2.9321054 1.9870702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9122688941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.92D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000789 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.482791014 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0044 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 0.029555881 0.050435017 -0.005885186 2 1 -0.009065833 -0.000072083 -0.007931760 3 1 -0.036855198 0.000417370 0.017205686 4 6 0.000130222 -0.032117859 0.024306742 5 1 -0.008681497 -0.005379511 0.022217236 6 6 -0.012589202 -0.019737696 -0.011494371 7 1 -0.000295014 0.002843098 -0.012864868 8 1 0.016821808 -0.003085883 -0.006638875 9 6 -0.003682701 -0.016894272 -0.019524510 10 1 -0.013049968 -0.001228954 -0.001364947 11 1 -0.005971307 -0.010362645 0.013911494 12 6 0.033594126 -0.021434420 -0.005864456 13 1 0.023102373 0.004767573 -0.006439235 14 6 -0.023674921 0.033440944 0.042107931 15 1 -0.007042097 0.000574000 -0.009756369 16 1 0.017703327 0.017835322 -0.031984512 ------------------------------------------------------------------- Cartesian Forces: Max 0.050435017 RMS 0.018998064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054525502 RMS 0.014380182 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 --- 0.00073 0.00555 0.01645 0.01872 0.02049 Eigenvalues --- 0.02794 0.03094 0.03101 0.03382 0.03563 Eigenvalues --- 0.05125 0.05230 0.05509 0.05998 0.06512 Eigenvalues --- 0.07552 0.07752 0.07926 0.08424 0.09028 Eigenvalues --- 0.09439 0.10562 0.11314 0.12595 0.15719 Eigenvalues --- 0.15756 0.17281 0.21982 0.34205 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34450 0.34586 0.34598 0.39165 0.40779 Eigenvalues --- 0.40990 0.429291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D20 D35 D41 1 0.64235 0.35136 -0.19357 0.19357 -0.17314 D1 D21 D31 D19 D33 1 0.17314 -0.16929 0.16929 -0.16328 0.16328 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00192 0.00192 -0.05711 0.02794 2 R2 0.00254 0.00254 0.00000 0.00555 3 R3 0.03522 0.03522 0.00000 0.01645 4 R4 -0.54179 -0.54179 0.00000 0.01872 5 R5 -0.00034 -0.00034 0.00405 0.02049 6 R6 -0.03499 -0.03499 0.02347 0.00073 7 R7 -0.00239 -0.00239 -0.01153 0.03094 8 R8 -0.00317 -0.00317 0.00000 0.03101 9 R9 0.54356 0.54356 0.00000 0.03382 10 R10 -0.00239 -0.00239 -0.00350 0.03563 11 R11 -0.00317 -0.00317 0.00000 0.05125 12 R12 -0.03499 -0.03499 0.01021 0.05230 13 R13 -0.00034 -0.00034 0.00164 0.05509 14 R14 0.03522 0.03522 0.00000 0.05998 15 R15 0.00192 0.00192 0.00000 0.06512 16 R16 0.00254 0.00254 -0.00103 0.07552 17 A1 0.00483 0.00483 0.00324 0.07752 18 A2 -0.02834 -0.02834 0.00000 0.07926 19 A3 0.08857 0.08857 0.00674 0.08424 20 A4 -0.01479 -0.01479 0.00049 0.09028 21 A5 -0.19741 -0.19741 0.00000 0.09439 22 A6 0.04898 0.04898 0.01320 0.10562 23 A7 -0.01845 -0.01845 0.00000 0.11314 24 A8 0.01028 0.01028 0.00000 0.12595 25 A9 0.00558 0.00558 0.00000 0.15719 26 A10 0.03452 0.03452 -0.00044 0.15756 27 A11 0.02902 0.02902 0.00000 0.17281 28 A12 -0.15875 -0.15875 0.00714 0.21982 29 A13 0.00696 0.00696 -0.02115 0.34205 30 A14 0.08713 0.08713 0.00000 0.34436 31 A15 -0.06779 -0.06779 0.00000 0.34436 32 A16 0.08713 0.08713 -0.00192 0.34437 33 A17 -0.06779 -0.06779 0.00007 0.34441 34 A18 -0.15875 -0.15875 0.00000 0.34441 35 A19 0.00696 0.00696 0.00000 0.34441 36 A20 0.03452 0.03452 -0.00962 0.34450 37 A21 0.02902 0.02902 -0.00825 0.34586 38 A22 0.00558 0.00558 0.00000 0.34598 39 A23 0.01028 0.01028 0.00000 0.39165 40 A24 -0.01845 -0.01845 -0.00632 0.40779 41 A25 0.04898 0.04898 0.00000 0.40990 42 A26 0.08857 0.08857 -0.04450 0.42929 43 A27 -0.19741 -0.19741 0.000001000.00000 44 A28 -0.02834 -0.02834 0.000001000.00000 45 A29 -0.01479 -0.01479 0.000001000.00000 46 A30 0.00483 0.00483 0.000001000.00000 47 D1 -0.05625 -0.05625 0.000001000.00000 48 D2 -0.03920 -0.03920 0.000001000.00000 49 D3 0.03912 0.03912 0.000001000.00000 50 D4 0.05617 0.05617 0.000001000.00000 51 D5 -0.17971 -0.17971 0.000001000.00000 52 D6 -0.16266 -0.16266 0.000001000.00000 53 D7 0.00817 0.00817 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06724 -0.06724 0.000001000.00000 56 D10 0.07541 0.07541 0.000001000.00000 57 D11 0.06724 0.06724 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00817 -0.00817 0.000001000.00000 61 D15 -0.07541 -0.07541 0.000001000.00000 62 D16 0.04104 0.04104 0.000001000.00000 63 D17 -0.10897 -0.10897 0.000001000.00000 64 D18 0.05580 0.05580 0.000001000.00000 65 D19 0.06043 0.06043 0.000001000.00000 66 D20 -0.08959 -0.08959 0.000001000.00000 67 D21 0.07518 0.07518 0.000001000.00000 68 D22 0.01121 0.01121 0.000001000.00000 69 D23 -0.00442 -0.00442 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.01563 -0.01563 0.000001000.00000 73 D27 -0.01121 -0.01121 0.000001000.00000 74 D28 0.01563 0.01563 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00442 0.00442 0.000001000.00000 77 D31 -0.07518 -0.07518 0.000001000.00000 78 D32 -0.05580 -0.05580 0.000001000.00000 79 D33 -0.06043 -0.06043 0.000001000.00000 80 D34 -0.04104 -0.04104 0.000001000.00000 81 D35 0.08959 0.08959 0.000001000.00000 82 D36 0.10897 0.10897 0.000001000.00000 83 D37 0.16266 0.16266 0.000001000.00000 84 D38 0.03920 0.03920 0.000001000.00000 85 D39 -0.05617 -0.05617 0.000001000.00000 86 D40 0.17971 0.17971 0.000001000.00000 87 D41 0.05625 0.05625 0.000001000.00000 88 D42 -0.03912 -0.03912 0.000001000.00000 RFO step: Lambda0=7.276599210D-02 Lambda=-2.99799145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.03317824 RMS(Int)= 0.00560563 Iteration 2 RMS(Cart)= 0.00799761 RMS(Int)= 0.00030717 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00030710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030710 ClnCor: largest displacement from symmetrization is 7.72D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 -0.01098 0.00000 -0.00277 -0.00277 2.06067 R2 2.06159 -0.02294 0.00000 -0.00868 -0.00868 2.05291 R3 2.67542 -0.05453 0.00000 0.00176 0.00176 2.67718 R4 5.17112 0.03315 0.00000 -0.11160 -0.11143 5.05968 R5 2.05836 -0.01809 0.00000 -0.00630 -0.00630 2.05207 R6 2.66593 -0.03370 0.00000 -0.02499 -0.02496 2.64097 R7 2.06155 -0.01212 0.00000 -0.00444 -0.00444 2.05712 R8 2.06128 -0.01274 0.00000 -0.00504 -0.00504 2.05624 R9 5.49199 -0.00412 0.00000 0.25426 0.25410 5.74608 R10 2.06155 -0.01212 0.00000 -0.00444 -0.00444 2.05712 R11 2.06128 -0.01274 0.00000 -0.00504 -0.00504 2.05624 R12 2.66593 -0.03370 0.00000 -0.02499 -0.02496 2.64097 R13 2.05836 -0.01809 0.00000 -0.00630 -0.00630 2.05207 R14 2.67542 -0.05453 0.00000 0.00176 0.00176 2.67718 R15 2.06344 -0.01098 0.00000 -0.00277 -0.00277 2.06067 R16 2.06159 -0.02294 0.00000 -0.00868 -0.00868 2.05291 A1 1.98561 -0.00143 0.00000 0.00827 0.00844 1.99406 A2 2.05156 0.00264 0.00000 -0.00058 -0.00124 2.05032 A3 1.86674 -0.00914 0.00000 0.02118 0.02100 1.88774 A4 2.15905 0.00894 0.00000 0.00103 0.00128 2.16033 A5 1.01270 0.02418 0.00000 -0.03207 -0.03210 0.98060 A6 1.49617 0.00508 0.00000 0.03046 0.03064 1.52681 A7 2.04627 -0.00237 0.00000 -0.00556 -0.00555 2.04072 A8 2.16730 0.00648 0.00000 0.00549 0.00547 2.17278 A9 2.05652 -0.00420 0.00000 -0.00025 -0.00025 2.05627 A10 2.08069 -0.00226 0.00000 0.01158 0.01138 2.09207 A11 2.08264 0.00061 0.00000 0.01224 0.01091 2.09355 A12 1.43538 0.01200 0.00000 -0.03981 -0.04001 1.39537 A13 2.00485 0.00436 0.00000 0.00528 0.00488 2.00974 A14 1.90219 -0.01449 0.00000 0.01355 0.01379 1.91598 A15 1.82588 -0.00290 0.00000 -0.03052 -0.03010 1.79578 A16 1.90219 -0.01449 0.00000 0.01355 0.01379 1.91598 A17 1.82588 -0.00290 0.00000 -0.03052 -0.03010 1.79578 A18 1.43538 0.01200 0.00000 -0.03981 -0.04001 1.39537 A19 2.00485 0.00436 0.00000 0.00528 0.00488 2.00974 A20 2.08069 -0.00226 0.00000 0.01158 0.01138 2.09207 A21 2.08264 0.00061 0.00000 0.01224 0.01091 2.09355 A22 2.05652 -0.00420 0.00000 -0.00025 -0.00025 2.05627 A23 2.16730 0.00648 0.00000 0.00549 0.00547 2.17278 A24 2.04627 -0.00237 0.00000 -0.00556 -0.00555 2.04072 A25 1.49617 0.00508 0.00000 0.03046 0.03064 1.52681 A26 1.86674 -0.00914 0.00000 0.02118 0.02100 1.88774 A27 1.01270 0.02418 0.00000 -0.03207 -0.03210 0.98060 A28 2.05156 0.00264 0.00000 -0.00058 -0.00124 2.05032 A29 2.15905 0.00894 0.00000 0.00103 0.00128 2.16033 A30 1.98561 -0.00143 0.00000 0.00827 0.00844 1.99406 D1 3.04325 0.00828 0.00000 0.00906 0.00907 3.05232 D2 0.07902 0.00944 0.00000 0.01131 0.01131 0.09033 D3 0.36559 -0.01678 0.00000 -0.01497 -0.01493 0.35066 D4 -2.59865 -0.01562 0.00000 -0.01272 -0.01269 -2.61134 D5 1.17735 0.01575 0.00000 -0.03076 -0.03078 1.14657 D6 -1.78689 0.01691 0.00000 -0.02851 -0.02854 -1.81543 D7 -2.05107 -0.00363 0.00000 -0.01026 -0.01079 -2.06187 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.88216 0.00629 0.00000 -0.00584 -0.00607 1.87609 D10 2.34995 -0.00992 0.00000 -0.00442 -0.00472 2.34523 D11 -1.88216 -0.00629 0.00000 0.00584 0.00607 -1.87609 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.05107 0.00363 0.00000 0.01026 0.01079 2.06187 D15 -2.34995 0.00992 0.00000 0.00442 0.00472 -2.34523 D16 -0.12020 -0.00301 0.00000 -0.00202 -0.00183 -0.12204 D17 -2.73981 -0.00996 0.00000 -0.06463 -0.06485 -2.80467 D18 1.75532 -0.01316 0.00000 -0.00773 -0.00763 1.74768 D19 -3.08348 -0.00202 0.00000 0.00074 0.00091 -3.08256 D20 0.58010 -0.00897 0.00000 -0.06188 -0.06211 0.51799 D21 -1.20796 -0.01218 0.00000 -0.00498 -0.00489 -1.21285 D22 -2.06469 -0.00097 0.00000 -0.00003 0.00038 -2.06430 D23 2.06611 0.00335 0.00000 0.00421 0.00488 2.07099 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.15239 0.00432 0.00000 0.00424 0.00449 -2.14789 D27 2.06469 0.00097 0.00000 0.00003 -0.00038 2.06430 D28 2.15239 -0.00432 0.00000 -0.00424 -0.00449 2.14789 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06611 -0.00335 0.00000 -0.00421 -0.00488 -2.07099 D31 1.20796 0.01218 0.00000 0.00498 0.00489 1.21285 D32 -1.75532 0.01316 0.00000 0.00773 0.00763 -1.74768 D33 3.08348 0.00202 0.00000 -0.00074 -0.00091 3.08256 D34 0.12020 0.00301 0.00000 0.00202 0.00183 0.12204 D35 -0.58010 0.00897 0.00000 0.06188 0.06211 -0.51799 D36 2.73981 0.00996 0.00000 0.06463 0.06485 2.80467 D37 1.78689 -0.01691 0.00000 0.02851 0.02854 1.81543 D38 -0.07902 -0.00944 0.00000 -0.01131 -0.01131 -0.09033 D39 2.59865 0.01562 0.00000 0.01272 0.01269 2.61134 D40 -1.17735 -0.01575 0.00000 0.03076 0.03078 -1.14657 D41 -3.04325 -0.00828 0.00000 -0.00906 -0.00907 -3.05232 D42 -0.36559 0.01678 0.00000 0.01497 0.01493 -0.35066 Item Value Threshold Converged? Maximum Force 0.054526 0.000450 NO RMS Force 0.014380 0.000300 NO Maximum Displacement 0.126822 0.001800 NO RMS Displacement 0.038835 0.001200 NO Predicted change in Energy= 1.574696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052663 -2.482761 0.383074 2 1 0 0.518697 -2.699601 1.344787 3 1 0 0.370212 -3.136713 -0.424192 4 6 0 -0.457793 -1.176312 0.183900 5 1 0 -0.842405 -0.944084 -0.804705 6 6 0 -0.313310 -0.123332 1.091358 7 1 0 0.120641 -0.308788 2.072326 8 1 0 -0.975812 0.737951 1.034103 9 6 0 1.884094 0.578195 -0.889831 10 1 0 2.850423 0.562701 -0.388856 11 1 0 1.572450 1.551490 -1.263421 12 6 0 1.387077 -0.587332 -1.479443 13 1 0 0.395766 -0.548795 -1.921045 14 6 0 1.987575 -1.865035 -1.361452 15 1 0 2.944809 -1.925058 -0.842606 16 1 0 1.431297 -2.797959 -1.380872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.086355 1.828224 0.000000 4 C 1.416702 2.149791 2.213265 0.000000 5 H 2.139974 3.091076 2.534334 1.085907 0.000000 6 C 2.490484 2.719122 3.441593 1.397542 2.132752 7 H 2.753970 2.530562 3.780482 2.157159 3.099736 8 H 3.443049 3.761229 4.353323 2.157682 2.495647 9 C 3.787332 4.195447 4.038466 3.116991 3.123841 10 H 4.206920 4.368648 4.454028 3.781073 4.010026 11 H 4.614746 5.097541 4.912121 3.695610 3.502833 12 C 2.973597 3.632085 2.940563 2.552872 2.356509 13 H 3.027690 3.912382 2.989739 2.356509 1.713341 14 C 2.677469 3.190272 2.260859 2.973597 3.027690 15 H 3.190272 3.357176 2.876062 3.632085 3.912382 16 H 2.260859 2.876062 1.468296 2.940563 2.989739 6 7 8 9 10 6 C 0.000000 7 H 1.088580 0.000000 8 H 1.088115 1.837330 0.000000 9 C 3.040697 3.559618 3.450523 0.000000 10 H 3.559618 3.777383 4.086025 1.088580 0.000000 11 H 3.450523 4.086025 3.526203 1.088115 1.837330 12 C 3.116991 3.781073 3.695610 1.397542 2.157159 13 H 3.123841 4.010026 3.502833 2.132752 3.099736 14 C 3.787332 4.206920 4.614746 2.490484 2.753970 15 H 4.195447 4.368648 5.097541 2.719122 2.530562 16 H 4.038466 4.454028 4.912121 3.441593 3.780482 11 12 13 14 15 11 H 0.000000 12 C 2.157682 0.000000 13 H 2.495647 1.085907 0.000000 14 C 3.443049 1.416702 2.139974 0.000000 15 H 3.761229 2.149791 3.091076 1.090459 0.000000 16 H 4.353323 2.213265 2.534334 1.086355 1.828224 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 -0.186112 1.250428 1.338734 2 1 0 -1.221951 1.275683 1.678588 3 1 0 0.106080 2.104400 0.734148 4 6 0 0.450700 -0.013548 1.276436 5 1 0 1.451856 -0.039597 0.856670 6 6 0 -0.186112 -1.233425 1.520348 7 1 0 -1.210401 -1.246116 1.888691 8 1 0 0.403561 -2.115101 1.763101 9 6 0 -0.186112 -1.233425 -1.520348 10 1 0 -1.210401 -1.246116 -1.888691 11 1 0 0.403561 -2.115101 -1.763101 12 6 0 0.450700 -0.013548 -1.276436 13 1 0 1.451856 -0.039597 -0.856670 14 6 0 -0.186112 1.250428 -1.338734 15 1 0 -1.221951 1.275683 -1.678588 16 1 0 0.106080 2.104400 -0.734148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760060 2.8658466 1.9609087 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8314091998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001722 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.480364415 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0039 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 0.033430913 0.043095743 -0.002144003 2 1 -0.008036228 -0.000578343 -0.007690719 3 1 -0.040966632 -0.003577507 0.019210463 4 6 -0.000271738 -0.019126063 0.021953517 5 1 -0.010364206 -0.005272896 0.019817505 6 6 -0.015818174 -0.022703874 -0.010082249 7 1 0.000270289 0.002419073 -0.011311619 8 1 0.015528501 -0.002629260 -0.006106273 9 6 -0.001220142 -0.018043414 -0.023243897 10 1 -0.011471005 -0.001329366 -0.000725618 11 1 -0.005564473 -0.009363247 0.012911242 12 6 0.027063752 -0.010399136 -0.002692276 13 1 0.020881819 0.004702480 -0.008354043 14 6 -0.017876863 0.026715601 0.044115306 15 1 -0.006692095 -0.000149225 -0.008902594 16 1 0.021106283 0.016239434 -0.036754741 ------------------------------------------------------------------- Cartesian Forces: Max 0.044115306 RMS 0.018057741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041815596 RMS 0.013716538 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00545 0.01589 0.01646 0.01873 0.02323 Eigenvalues --- 0.02688 0.03009 0.03021 0.03325 0.03840 Eigenvalues --- 0.04890 0.05024 0.05308 0.05721 0.06559 Eigenvalues --- 0.07453 0.07932 0.08177 0.08674 0.09209 Eigenvalues --- 0.09559 0.10583 0.11317 0.12543 0.15716 Eigenvalues --- 0.15753 0.17310 0.21986 0.34226 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34449 0.34598 0.34673 0.39221 0.40736 Eigenvalues --- 0.41029 0.432691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D9 D11 D8 D10 1 0.29656 0.27100 0.27100 0.24545 0.24233 D15 D7 D14 D25 D28 1 0.24233 0.21677 0.21677 0.20182 0.19846 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00179 0.00179 -0.05830 0.02688 2 R2 0.00215 0.00215 0.01889 0.01589 3 R3 0.03522 0.03522 0.00000 0.01646 4 R4 -0.52683 -0.52683 0.00000 0.01873 5 R5 -0.00054 -0.00054 0.01771 0.02323 6 R6 -0.03319 -0.03319 0.00000 0.00545 7 R7 -0.00246 -0.00246 -0.01005 0.03009 8 R8 -0.00324 -0.00324 0.00000 0.03021 9 R9 0.53482 0.53482 0.00000 0.03325 10 R10 -0.00246 -0.00246 0.00105 0.03840 11 R11 -0.00324 -0.00324 0.00000 0.04890 12 R12 -0.03319 -0.03319 0.01008 0.05024 13 R13 -0.00054 -0.00054 0.00143 0.05308 14 R14 0.03522 0.03522 0.00000 0.05721 15 R15 0.00179 0.00179 0.00000 0.06559 16 R16 0.00215 0.00215 0.00274 0.07453 17 A1 0.01217 0.01217 0.00173 0.07932 18 A2 -0.02900 -0.02900 0.00000 0.08177 19 A3 0.09595 0.09595 0.00693 0.08674 20 A4 -0.01815 -0.01815 0.00487 0.09209 21 A5 -0.19514 -0.19514 0.00000 0.09559 22 A6 0.04293 0.04293 0.01484 0.10583 23 A7 -0.02181 -0.02181 0.00000 0.11317 24 A8 0.01645 0.01645 0.00000 0.12543 25 A9 0.00326 0.00326 0.00000 0.15716 26 A10 0.03406 0.03406 -0.00020 0.15753 27 A11 0.02357 0.02357 0.00000 0.17310 28 A12 -0.16280 -0.16280 0.00651 0.21986 29 A13 0.00383 0.00383 -0.02052 0.34226 30 A14 0.09762 0.09762 0.00000 0.34436 31 A15 -0.07195 -0.07195 0.00000 0.34436 32 A16 0.09762 0.09762 -0.00110 0.34437 33 A17 -0.07195 -0.07195 0.00000 0.34441 34 A18 -0.16280 -0.16280 0.00000 0.34441 35 A19 0.00383 0.00383 -0.00092 0.34441 36 A20 0.03406 0.03406 -0.00776 0.34449 37 A21 0.02357 0.02357 0.00000 0.34598 38 A22 0.00326 0.00326 -0.00863 0.34673 39 A23 0.01645 0.01645 0.00000 0.39221 40 A24 -0.02181 -0.02181 -0.01006 0.40736 41 A25 0.04293 0.04293 0.00000 0.41029 42 A26 0.09595 0.09595 -0.03754 0.43269 43 A27 -0.19514 -0.19514 0.000001000.00000 44 A28 -0.02900 -0.02900 0.000001000.00000 45 A29 -0.01815 -0.01815 0.000001000.00000 46 A30 0.01217 0.01217 0.000001000.00000 47 D1 -0.05928 -0.05928 0.000001000.00000 48 D2 -0.04535 -0.04535 0.000001000.00000 49 D3 0.03094 0.03094 0.000001000.00000 50 D4 0.04487 0.04487 0.000001000.00000 51 D5 -0.18727 -0.18727 0.000001000.00000 52 D6 -0.17335 -0.17335 0.000001000.00000 53 D7 0.00374 0.00374 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06865 -0.06865 0.000001000.00000 56 D10 0.07239 0.07239 0.000001000.00000 57 D11 0.06865 0.06865 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00374 -0.00374 0.000001000.00000 61 D15 -0.07239 -0.07239 0.000001000.00000 62 D16 0.04673 0.04673 0.000001000.00000 63 D17 -0.10560 -0.10560 0.000001000.00000 64 D18 0.07008 0.07008 0.000001000.00000 65 D19 0.06312 0.06312 0.000001000.00000 66 D20 -0.08921 -0.08921 0.000001000.00000 67 D21 0.08647 0.08647 0.000001000.00000 68 D22 0.01552 0.01552 0.000001000.00000 69 D23 0.00309 0.00309 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.01243 -0.01243 0.000001000.00000 73 D27 -0.01552 -0.01552 0.000001000.00000 74 D28 0.01243 0.01243 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00309 -0.00309 0.000001000.00000 77 D31 -0.08647 -0.08647 0.000001000.00000 78 D32 -0.07008 -0.07008 0.000001000.00000 79 D33 -0.06312 -0.06312 0.000001000.00000 80 D34 -0.04673 -0.04673 0.000001000.00000 81 D35 0.08921 0.08921 0.000001000.00000 82 D36 0.10560 0.10560 0.000001000.00000 83 D37 0.17335 0.17335 0.000001000.00000 84 D38 0.04535 0.04535 0.000001000.00000 85 D39 -0.04487 -0.04487 0.000001000.00000 86 D40 0.18727 0.18727 0.000001000.00000 87 D41 0.05928 0.05928 0.000001000.00000 88 D42 -0.03094 -0.03094 0.000001000.00000 RFO step: Lambda0=7.326352344D-02 Lambda=-2.56204860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.03716699 RMS(Int)= 0.00407918 Iteration 2 RMS(Cart)= 0.00596199 RMS(Int)= 0.00039195 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00039193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039193 ClnCor: largest displacement from symmetrization is 8.17D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.01010 0.00000 -0.00289 -0.00289 2.05778 R2 2.05291 -0.02410 0.00000 -0.00909 -0.00909 2.04382 R3 2.67718 -0.04182 0.00000 0.00534 0.00534 2.68251 R4 5.05968 0.03669 0.00000 -0.13364 -0.13344 4.92625 R5 2.05207 -0.01550 0.00000 -0.00451 -0.00451 2.04756 R6 2.64097 -0.03505 0.00000 -0.02410 -0.02405 2.61692 R7 2.05712 -0.01050 0.00000 -0.00416 -0.00416 2.05295 R8 2.05624 -0.01121 0.00000 -0.00477 -0.00477 2.05146 R9 5.74608 -0.00040 0.00000 0.23890 0.23870 5.98479 R10 2.05712 -0.01050 0.00000 -0.00416 -0.00416 2.05295 R11 2.05624 -0.01121 0.00000 -0.00477 -0.00477 2.05146 R12 2.64097 -0.03505 0.00000 -0.02410 -0.02405 2.61692 R13 2.05207 -0.01550 0.00000 -0.00451 -0.00451 2.04756 R14 2.67718 -0.04182 0.00000 0.00534 0.00534 2.68251 R15 2.06067 -0.01010 0.00000 -0.00289 -0.00289 2.05778 R16 2.05291 -0.02410 0.00000 -0.00909 -0.00909 2.04382 A1 1.99406 -0.00254 0.00000 0.01026 0.01050 2.00455 A2 2.05032 0.00238 0.00000 -0.00195 -0.00266 2.04766 A3 1.88774 -0.00920 0.00000 0.02723 0.02699 1.91473 A4 2.16033 0.01100 0.00000 0.00026 0.00051 2.16083 A5 0.98060 0.02722 0.00000 -0.02961 -0.02972 0.95088 A6 1.52681 0.00522 0.00000 0.02396 0.02431 1.55112 A7 2.04072 -0.00127 0.00000 -0.00623 -0.00620 2.03453 A8 2.17278 0.00502 0.00000 0.00643 0.00638 2.17916 A9 2.05627 -0.00367 0.00000 0.00012 0.00014 2.05641 A10 2.09207 -0.00214 0.00000 0.01276 0.01267 2.10474 A11 2.09355 0.00049 0.00000 0.01054 0.00873 2.10228 A12 1.39537 0.01086 0.00000 -0.04870 -0.04887 1.34650 A13 2.00974 0.00399 0.00000 0.00420 0.00385 2.01359 A14 1.91598 -0.01424 0.00000 0.02157 0.02182 1.93780 A15 1.79578 -0.00198 0.00000 -0.03372 -0.03322 1.76257 A16 1.91598 -0.01424 0.00000 0.02157 0.02182 1.93780 A17 1.79578 -0.00198 0.00000 -0.03372 -0.03322 1.76257 A18 1.39537 0.01086 0.00000 -0.04870 -0.04887 1.34650 A19 2.00974 0.00399 0.00000 0.00420 0.00385 2.01359 A20 2.09207 -0.00214 0.00000 0.01276 0.01267 2.10474 A21 2.09355 0.00049 0.00000 0.01054 0.00873 2.10228 A22 2.05627 -0.00367 0.00000 0.00012 0.00014 2.05641 A23 2.17278 0.00502 0.00000 0.00643 0.00638 2.17916 A24 2.04072 -0.00127 0.00000 -0.00623 -0.00620 2.03453 A25 1.52681 0.00522 0.00000 0.02396 0.02431 1.55112 A26 1.88774 -0.00920 0.00000 0.02723 0.02699 1.91473 A27 0.98060 0.02722 0.00000 -0.02961 -0.02972 0.95088 A28 2.05032 0.00238 0.00000 -0.00195 -0.00266 2.04766 A29 2.16033 0.01100 0.00000 0.00026 0.00051 2.16083 A30 1.99406 -0.00254 0.00000 0.01026 0.01050 2.00455 D1 3.05232 0.00877 0.00000 0.00134 0.00135 3.05368 D2 0.09033 0.00873 0.00000 -0.00072 -0.00073 0.08960 D3 0.35066 -0.01926 0.00000 -0.02393 -0.02393 0.32673 D4 -2.61134 -0.01930 0.00000 -0.02599 -0.02601 -2.63735 D5 1.14657 0.01609 0.00000 -0.04212 -0.04209 1.10447 D6 -1.81543 0.01605 0.00000 -0.04418 -0.04418 -1.85961 D7 -2.06187 -0.00319 0.00000 -0.00970 -0.01026 -2.07213 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.87609 0.00604 0.00000 -0.00781 -0.00811 1.86798 D10 2.34523 -0.00923 0.00000 -0.00188 -0.00215 2.34308 D11 -1.87609 -0.00604 0.00000 0.00781 0.00811 -1.86798 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.06187 0.00319 0.00000 0.00970 0.01026 2.07213 D15 -2.34523 0.00923 0.00000 0.00188 0.00215 -2.34308 D16 -0.12204 -0.00246 0.00000 0.00936 0.00955 -0.11249 D17 -2.80467 -0.00924 0.00000 -0.05945 -0.05961 -2.86427 D18 1.74768 -0.01293 0.00000 0.00752 0.00765 1.75533 D19 -3.08256 -0.00273 0.00000 0.00787 0.00802 -3.07454 D20 0.51799 -0.00952 0.00000 -0.06093 -0.06113 0.45686 D21 -1.21285 -0.01321 0.00000 0.00603 0.00613 -1.20672 D22 -2.06430 -0.00124 0.00000 0.00184 0.00246 -2.06184 D23 2.07099 0.00244 0.00000 0.00545 0.00645 2.07745 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14789 0.00368 0.00000 0.00360 0.00399 -2.14390 D27 2.06430 0.00124 0.00000 -0.00184 -0.00246 2.06184 D28 2.14789 -0.00368 0.00000 -0.00360 -0.00399 2.14390 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07099 -0.00244 0.00000 -0.00545 -0.00645 -2.07745 D31 1.21285 0.01321 0.00000 -0.00603 -0.00613 1.20672 D32 -1.74768 0.01293 0.00000 -0.00752 -0.00765 -1.75533 D33 3.08256 0.00273 0.00000 -0.00787 -0.00802 3.07454 D34 0.12204 0.00246 0.00000 -0.00936 -0.00955 0.11249 D35 -0.51799 0.00952 0.00000 0.06093 0.06113 -0.45686 D36 2.80467 0.00924 0.00000 0.05945 0.05961 2.86427 D37 1.81543 -0.01605 0.00000 0.04418 0.04418 1.85961 D38 -0.09033 -0.00873 0.00000 0.00072 0.00073 -0.08960 D39 2.61134 0.01930 0.00000 0.02599 0.02601 2.63735 D40 -1.14657 -0.01609 0.00000 0.04212 0.04209 -1.10447 D41 -3.05232 -0.00877 0.00000 -0.00134 -0.00135 -3.05368 D42 -0.35066 0.01926 0.00000 0.02393 0.02393 -0.32673 Item Value Threshold Converged? Maximum Force 0.041816 0.000450 NO RMS Force 0.013717 0.000300 NO Maximum Displacement 0.138012 0.001800 NO RMS Displacement 0.040535 0.001200 NO Predicted change in Energy= 4.964174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081633 -2.475250 0.363678 2 1 0 0.521469 -2.711458 1.331417 3 1 0 0.415348 -3.101691 -0.452376 4 6 0 -0.451586 -1.171032 0.191212 5 1 0 -0.809502 -0.921002 -0.800455 6 6 0 -0.363533 -0.150388 1.123007 7 1 0 0.047608 -0.337670 2.110986 8 1 0 -1.001414 0.724357 1.042816 9 6 0 1.925155 0.580282 -0.940484 10 1 0 2.899709 0.572871 -0.460480 11 1 0 1.586327 1.550501 -1.290302 12 6 0 1.391926 -0.582486 -1.470906 13 1 0 0.390607 -0.537864 -1.882478 14 6 0 1.965517 -1.873815 -1.334839 15 1 0 2.936049 -1.940596 -0.845578 16 1 0 1.391070 -2.790190 -1.332091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088930 0.000000 3 H 1.081545 1.829061 0.000000 4 C 1.419525 2.149375 2.212064 0.000000 5 H 2.136590 3.085789 2.525237 1.083523 0.000000 6 C 2.485908 2.717672 3.434921 1.384814 2.119538 7 H 2.761067 2.543057 3.787594 2.151562 3.090534 8 H 3.445535 3.769255 4.345281 2.149428 2.478243 9 C 3.799433 4.238799 4.009326 3.161761 3.122789 10 H 4.232237 4.433253 4.435597 3.833676 4.013163 11 H 4.605044 5.115821 4.869929 3.708735 3.476819 12 C 2.943659 3.625360 2.887474 2.550992 2.326023 13 H 2.982306 3.882107 2.935816 2.326023 1.660671 14 C 2.606857 3.145767 2.165512 2.943659 2.982306 15 H 3.145767 3.341218 2.802977 3.625360 3.882107 16 H 2.165512 2.802977 1.350172 2.887474 2.935816 6 7 8 9 10 6 C 0.000000 7 H 1.086376 0.000000 8 H 1.085588 1.835575 0.000000 9 C 3.167013 3.698552 3.538226 0.000000 10 H 3.698552 3.946644 4.183492 1.086376 0.000000 11 H 3.538226 4.183492 3.580832 1.085588 1.835575 12 C 3.161761 3.833676 3.708735 1.384814 2.151562 13 H 3.122789 4.013163 3.476819 2.119538 3.090534 14 C 3.799433 4.232237 4.605044 2.485908 2.761067 15 H 4.238799 4.433253 5.115821 2.717672 2.543057 16 H 4.009326 4.435597 4.869929 3.434921 3.787594 11 12 13 14 15 11 H 0.000000 12 C 2.149428 0.000000 13 H 2.478243 1.083523 0.000000 14 C 3.445535 1.419525 2.136590 0.000000 15 H 3.769255 2.149375 3.085789 1.088930 0.000000 16 H 4.345281 2.212064 2.525237 1.081545 1.829061 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 -0.183080 1.249863 1.303429 2 1 0 -1.207217 1.295592 1.670609 3 1 0 0.111988 2.079235 0.675086 4 6 0 0.442803 -0.023928 1.275496 5 1 0 1.429611 -0.069390 0.830335 6 6 0 -0.183080 -1.220217 1.583507 7 1 0 -1.197069 -1.229363 1.973322 8 1 0 0.402832 -2.110384 1.790416 9 6 0 -0.183080 -1.220217 -1.583507 10 1 0 -1.197069 -1.229363 -1.973322 11 1 0 0.402832 -2.110384 -1.790416 12 6 0 0.442803 -0.023928 -1.275496 13 1 0 1.429611 -0.069390 -0.830335 14 6 0 -0.183080 1.249863 -1.303429 15 1 0 -1.207217 1.295592 -1.670609 16 1 0 0.111988 2.079235 -0.675086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342072 2.8265724 1.9462785 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2055577863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001999 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.474727200 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0033 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 0.036016070 0.037523400 0.002192124 2 1 -0.006974364 -0.001182183 -0.007464922 3 1 -0.046961679 -0.008060796 0.022707623 4 6 -0.003633284 -0.010251539 0.020679458 5 1 -0.013429410 -0.005911747 0.019768679 6 6 -0.016448498 -0.023327737 -0.009576617 7 1 0.000600099 0.001738471 -0.009803237 8 1 0.013998451 -0.002286779 -0.005294667 9 6 -0.000507907 -0.018238661 -0.023948721 10 1 -0.009838261 -0.001594002 -0.000391967 11 1 -0.004846303 -0.008303016 0.011695843 12 6 0.023054240 -0.001731477 -0.003382127 13 1 0.021185234 0.005139069 -0.011440031 14 6 -0.012050346 0.022178071 0.045529009 15 1 -0.006325346 -0.000974983 -0.008050079 16 1 0.026161304 0.015283908 -0.043220368 ------------------------------------------------------------------- Cartesian Forces: Max 0.046961679 RMS 0.018244784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046920357 RMS 0.014352318 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00539 0.00951 0.01638 0.01871 0.02205 Eigenvalues --- 0.02905 0.03065 0.03258 0.03785 0.04631 Eigenvalues --- 0.04794 0.05102 0.05462 0.05469 0.06584 Eigenvalues --- 0.07173 0.08160 0.08461 0.08999 0.09284 Eigenvalues --- 0.09710 0.10363 0.11302 0.12570 0.15730 Eigenvalues --- 0.15761 0.17368 0.21882 0.34248 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34464 0.34598 0.34695 0.39246 0.40805 Eigenvalues --- 0.41073 0.432661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D11 D9 D8 D10 1 0.30212 0.27541 0.27541 0.24870 0.24687 D15 D7 D14 D25 D28 1 0.24687 0.22016 0.22016 0.19807 0.19541 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00180 0.00180 -0.06809 0.05469 2 R2 0.00217 0.00217 0.03035 0.00951 3 R3 0.03556 0.03556 0.00000 0.01638 4 R4 -0.51166 -0.51166 0.00000 0.01871 5 R5 -0.00040 -0.00040 -0.01486 0.02205 6 R6 -0.02985 -0.02985 0.00000 0.02905 7 R7 -0.00234 -0.00234 -0.00472 0.03065 8 R8 -0.00310 -0.00310 0.00000 0.03258 9 R9 0.51860 0.51860 -0.00210 0.03785 10 R10 -0.00234 -0.00234 0.00000 0.04631 11 R11 -0.00310 -0.00310 0.00876 0.04794 12 R12 -0.02985 -0.02985 0.00287 0.05102 13 R13 -0.00040 -0.00040 0.00000 0.05462 14 R14 0.03556 0.03556 0.00000 0.00539 15 R15 0.00180 0.00180 0.00000 0.06584 16 R16 0.00217 0.00217 0.00305 0.07173 17 A1 0.01987 0.01987 0.00127 0.08160 18 A2 -0.03001 -0.03001 0.00000 0.08461 19 A3 0.10278 0.10278 0.00935 0.08999 20 A4 -0.02205 -0.02205 0.00836 0.09284 21 A5 -0.19292 -0.19292 0.00000 0.09710 22 A6 0.03664 0.03664 -0.01466 0.10363 23 A7 -0.02578 -0.02578 0.00000 0.11302 24 A8 0.02430 0.02430 0.00000 0.12570 25 A9 0.00000 0.00000 0.00000 0.15730 26 A10 0.03373 0.03373 0.00003 0.15761 27 A11 0.01665 0.01665 0.00000 0.17368 28 A12 -0.16627 -0.16627 0.00699 0.21882 29 A13 0.00072 0.00072 -0.02244 0.34248 30 A14 0.10893 0.10893 0.00000 0.34436 31 A15 -0.07568 -0.07568 0.00000 0.34436 32 A16 0.10893 0.10893 0.00170 0.34439 33 A17 -0.07568 -0.07568 0.00000 0.34441 34 A18 -0.16627 -0.16627 0.00000 0.34441 35 A19 0.00072 0.00072 -0.00093 0.34441 36 A20 0.03373 0.03373 -0.00379 0.34464 37 A21 0.01665 0.01665 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00897 0.34695 39 A23 0.02430 0.02430 0.00000 0.39246 40 A24 -0.02578 -0.02578 -0.01273 0.40805 41 A25 0.03664 0.03664 0.00000 0.41073 42 A26 0.10278 0.10278 -0.03037 0.43266 43 A27 -0.19292 -0.19292 0.000001000.00000 44 A28 -0.03001 -0.03001 0.000001000.00000 45 A29 -0.02205 -0.02205 0.000001000.00000 46 A30 0.01987 0.01987 0.000001000.00000 47 D1 -0.06341 -0.06341 0.000001000.00000 48 D2 -0.05302 -0.05302 0.000001000.00000 49 D3 0.02287 0.02287 0.000001000.00000 50 D4 0.03325 0.03325 0.000001000.00000 51 D5 -0.19519 -0.19519 0.000001000.00000 52 D6 -0.18481 -0.18481 0.000001000.00000 53 D7 -0.00014 -0.00014 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07094 -0.07094 0.000001000.00000 56 D10 0.07079 0.07079 0.000001000.00000 57 D11 0.07094 0.07094 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00014 0.00014 0.000001000.00000 61 D15 -0.07079 -0.07079 0.000001000.00000 62 D16 0.05354 0.05354 0.000001000.00000 63 D17 -0.09923 -0.09923 0.000001000.00000 64 D18 0.08710 0.08710 0.000001000.00000 65 D19 0.06638 0.06638 0.000001000.00000 66 D20 -0.08638 -0.08638 0.000001000.00000 67 D21 0.09994 0.09994 0.000001000.00000 68 D22 0.02180 0.02180 0.000001000.00000 69 D23 0.01287 0.01287 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00893 -0.00893 0.000001000.00000 73 D27 -0.02180 -0.02180 0.000001000.00000 74 D28 0.00893 0.00893 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01287 -0.01287 0.000001000.00000 77 D31 -0.09994 -0.09994 0.000001000.00000 78 D32 -0.08710 -0.08710 0.000001000.00000 79 D33 -0.06638 -0.06638 0.000001000.00000 80 D34 -0.05354 -0.05354 0.000001000.00000 81 D35 0.08638 0.08638 0.000001000.00000 82 D36 0.09923 0.09923 0.000001000.00000 83 D37 0.18481 0.18481 0.000001000.00000 84 D38 0.05302 0.05302 0.000001000.00000 85 D39 -0.03325 -0.03325 0.000001000.00000 86 D40 0.19519 0.19519 0.000001000.00000 87 D41 0.06341 0.06341 0.000001000.00000 88 D42 -0.02287 -0.02287 0.000001000.00000 RFO step: Lambda0=1.007265621D-01 Lambda=-3.37567525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.204 Iteration 1 RMS(Cart)= 0.03783212 RMS(Int)= 0.00475393 Iteration 2 RMS(Cart)= 0.00695404 RMS(Int)= 0.00040781 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00040778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040778 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 -0.00919 0.00000 -0.00216 -0.00216 2.05562 R2 2.04382 -0.02695 0.00000 -0.00920 -0.00920 2.03462 R3 2.68251 -0.03152 0.00000 0.00934 0.00934 2.69185 R4 4.92625 0.04692 0.00000 -0.11898 -0.11880 4.80745 R5 2.04756 -0.01502 0.00000 -0.00392 -0.00392 2.04364 R6 2.61692 -0.03522 0.00000 -0.02156 -0.02151 2.59540 R7 2.05295 -0.00899 0.00000 -0.00322 -0.00322 2.04973 R8 2.05146 -0.00968 0.00000 -0.00375 -0.00375 2.04771 R9 5.98479 0.00405 0.00000 0.24548 0.24530 6.23009 R10 2.05295 -0.00899 0.00000 -0.00322 -0.00322 2.04973 R11 2.05146 -0.00968 0.00000 -0.00375 -0.00375 2.04771 R12 2.61692 -0.03522 0.00000 -0.02156 -0.02151 2.59540 R13 2.04756 -0.01502 0.00000 -0.00392 -0.00392 2.04364 R14 2.68251 -0.03152 0.00000 0.00934 0.00934 2.69185 R15 2.05778 -0.00919 0.00000 -0.00216 -0.00216 2.05562 R16 2.04382 -0.02695 0.00000 -0.00920 -0.00920 2.03462 A1 2.00455 -0.00442 0.00000 0.01100 0.01125 2.01580 A2 2.04766 0.00210 0.00000 -0.00369 -0.00442 2.04324 A3 1.91473 -0.01057 0.00000 0.02947 0.02919 1.94392 A4 2.16083 0.01422 0.00000 0.00090 0.00115 2.16198 A5 0.95088 0.03246 0.00000 -0.02825 -0.02836 0.92252 A6 1.55112 0.00573 0.00000 0.02151 0.02196 1.57308 A7 2.03453 -0.00051 0.00000 -0.00701 -0.00694 2.02758 A8 2.17916 0.00482 0.00000 0.00864 0.00854 2.18770 A9 2.05641 -0.00409 0.00000 -0.00097 -0.00094 2.05548 A10 2.10474 -0.00256 0.00000 0.01239 0.01243 2.11717 A11 2.10228 0.00028 0.00000 0.00705 0.00519 2.10748 A12 1.34650 0.01159 0.00000 -0.05076 -0.05086 1.29564 A13 2.01359 0.00386 0.00000 0.00266 0.00243 2.01602 A14 1.93780 -0.01535 0.00000 0.02658 0.02680 1.96460 A15 1.76257 -0.00064 0.00000 -0.03310 -0.03265 1.72991 A16 1.93780 -0.01535 0.00000 0.02658 0.02680 1.96460 A17 1.76257 -0.00064 0.00000 -0.03310 -0.03265 1.72991 A18 1.34650 0.01159 0.00000 -0.05076 -0.05086 1.29564 A19 2.01359 0.00386 0.00000 0.00266 0.00243 2.01602 A20 2.10474 -0.00256 0.00000 0.01239 0.01243 2.11717 A21 2.10228 0.00028 0.00000 0.00705 0.00519 2.10748 A22 2.05641 -0.00409 0.00000 -0.00097 -0.00094 2.05548 A23 2.17916 0.00482 0.00000 0.00864 0.00854 2.18770 A24 2.03453 -0.00051 0.00000 -0.00701 -0.00694 2.02758 A25 1.55112 0.00573 0.00000 0.02151 0.02196 1.57308 A26 1.91473 -0.01057 0.00000 0.02947 0.02919 1.94392 A27 0.95088 0.03246 0.00000 -0.02825 -0.02836 0.92252 A28 2.04766 0.00210 0.00000 -0.00369 -0.00442 2.04324 A29 2.16083 0.01422 0.00000 0.00090 0.00115 2.16198 A30 2.00455 -0.00442 0.00000 0.01100 0.01125 2.01580 D1 3.05368 0.00991 0.00000 -0.00019 -0.00017 3.05350 D2 0.08960 0.00894 0.00000 -0.00441 -0.00442 0.08517 D3 0.32673 -0.02241 0.00000 -0.02580 -0.02579 0.30094 D4 -2.63735 -0.02337 0.00000 -0.03002 -0.03004 -2.66739 D5 1.10447 0.01843 0.00000 -0.04492 -0.04481 1.05967 D6 -1.85961 0.01747 0.00000 -0.04914 -0.04906 -1.90866 D7 -2.07213 -0.00270 0.00000 -0.00971 -0.01028 -2.08241 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.86798 0.00632 0.00000 -0.00956 -0.00986 1.85812 D10 2.34308 -0.00902 0.00000 -0.00015 -0.00042 2.34266 D11 -1.86798 -0.00632 0.00000 0.00956 0.00986 -1.85812 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.07213 0.00270 0.00000 0.00971 0.01028 2.08241 D15 -2.34308 0.00902 0.00000 0.00015 0.00042 -2.34266 D16 -0.11249 -0.00290 0.00000 0.01154 0.01171 -0.10078 D17 -2.86427 -0.00844 0.00000 -0.05504 -0.05508 -2.91935 D18 1.75533 -0.01424 0.00000 0.01390 0.01409 1.76942 D19 -3.07454 -0.00422 0.00000 0.00782 0.00793 -3.06661 D20 0.45686 -0.00976 0.00000 -0.05877 -0.05886 0.39800 D21 -1.20672 -0.01556 0.00000 0.01018 0.01031 -1.19641 D22 -2.06184 -0.00171 0.00000 0.00406 0.00476 -2.05708 D23 2.07745 0.00149 0.00000 0.00749 0.00861 2.08606 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14390 0.00320 0.00000 0.00343 0.00385 -2.14004 D27 2.06184 0.00171 0.00000 -0.00406 -0.00476 2.05708 D28 2.14390 -0.00320 0.00000 -0.00343 -0.00385 2.14004 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07745 -0.00149 0.00000 -0.00749 -0.00861 -2.08606 D31 1.20672 0.01556 0.00000 -0.01018 -0.01031 1.19641 D32 -1.75533 0.01424 0.00000 -0.01390 -0.01409 -1.76942 D33 3.07454 0.00422 0.00000 -0.00782 -0.00793 3.06661 D34 0.11249 0.00290 0.00000 -0.01154 -0.01171 0.10078 D35 -0.45686 0.00976 0.00000 0.05877 0.05886 -0.39800 D36 2.86427 0.00844 0.00000 0.05504 0.05508 2.91935 D37 1.85961 -0.01747 0.00000 0.04914 0.04906 1.90866 D38 -0.08960 -0.00894 0.00000 0.00441 0.00442 -0.08517 D39 2.63735 0.02337 0.00000 0.03002 0.03004 2.66739 D40 -1.10447 -0.01843 0.00000 0.04492 0.04481 -1.05967 D41 -3.05368 -0.00991 0.00000 0.00019 0.00017 -3.05350 D42 -0.32673 0.02241 0.00000 0.02580 0.02579 -0.30094 Item Value Threshold Converged? Maximum Force 0.046920 0.000450 NO RMS Force 0.014352 0.000300 NO Maximum Displacement 0.151440 0.001800 NO RMS Displacement 0.041819 0.001200 NO Predicted change in Energy= 7.023488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108117 -2.469351 0.346898 2 1 0 0.519350 -2.726105 1.320677 3 1 0 0.457003 -3.069194 -0.476326 4 6 0 -0.445001 -1.164866 0.200324 5 1 0 -0.772545 -0.894640 -0.794273 6 6 0 -0.415987 -0.177701 1.154771 7 1 0 -0.032530 -0.368385 2.151322 8 1 0 -1.029072 0.709926 1.052592 9 6 0 1.966509 0.582917 -0.993297 10 1 0 2.951502 0.584275 -0.539093 11 1 0 1.601576 1.549767 -1.319212 12 6 0 1.398158 -0.576433 -1.461476 13 1 0 0.385994 -0.524773 -1.838817 14 6 0 1.946570 -1.882420 -1.310659 15 1 0 2.930913 -1.956208 -0.853598 16 1 0 1.355827 -2.782242 -1.286708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087787 0.000000 3 H 1.076676 1.830523 0.000000 4 C 1.424467 2.150031 2.213127 0.000000 5 H 2.134843 3.081603 2.518247 1.081448 0.000000 6 C 2.485760 2.719696 3.432684 1.373429 2.107109 7 H 2.773047 2.559959 3.799809 2.147303 3.082385 8 H 3.449493 3.778332 4.339096 2.140641 2.459948 9 C 3.816554 4.289333 3.985446 3.208560 3.118526 10 H 4.265496 4.509182 4.424285 3.891332 4.015076 11 H 4.599963 5.140361 4.832732 3.723802 3.447773 12 C 2.918487 3.624055 2.840801 2.550503 2.293113 13 H 2.938699 3.853058 2.887127 2.293113 1.603150 14 C 2.543992 3.110095 2.079267 2.918487 2.938699 15 H 3.110095 3.337043 2.738851 3.624055 3.853058 16 H 2.079267 2.738851 1.243762 2.840801 2.887127 6 7 8 9 10 6 C 0.000000 7 H 1.084672 0.000000 8 H 1.083603 1.833864 0.000000 9 C 3.296820 3.845746 3.629780 0.000000 10 H 3.845746 4.129206 4.288848 1.084672 0.000000 11 H 3.629780 4.288848 3.640206 1.083603 1.833864 12 C 3.208560 3.891332 3.723802 1.373429 2.147303 13 H 3.118526 4.015076 3.447773 2.107109 3.082385 14 C 3.816554 4.265496 4.599963 2.485760 2.773047 15 H 4.289333 4.509182 5.140361 2.719696 2.559959 16 H 3.985446 4.424285 4.832732 3.432684 3.799809 11 12 13 14 15 11 H 0.000000 12 C 2.140641 0.000000 13 H 2.459948 1.081448 0.000000 14 C 3.449493 1.424467 2.134843 0.000000 15 H 3.778332 2.150031 3.081603 1.087787 0.000000 16 H 4.339096 2.213127 2.518247 1.076676 1.830523 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 -0.179347 1.250264 1.271996 2 1 0 -1.190019 1.318022 1.668521 3 1 0 0.118382 2.055210 0.621881 4 6 0 0.433396 -0.035676 1.275252 5 1 0 1.403247 -0.103122 0.801575 6 6 0 -0.179347 -1.206831 1.648410 7 1 0 -1.180985 -1.211094 2.064603 8 1 0 0.401165 -2.105565 1.820103 9 6 0 -0.179347 -1.206831 -1.648410 10 1 0 -1.180985 -1.211094 -2.064603 11 1 0 0.401165 -2.105565 -1.820103 12 6 0 0.433396 -0.035676 -1.275252 13 1 0 1.403247 -0.103122 -0.801575 14 6 0 -0.179347 1.250264 -1.271996 15 1 0 -1.190019 1.318022 -1.668521 16 1 0 0.118382 2.055210 -0.621881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4938543 2.7769172 1.9250349 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4079778308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.56D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002280 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.467184177 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0028 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 0.036982632 0.034473258 0.007538183 2 1 -0.005879094 -0.001740543 -0.007477576 3 1 -0.054490525 -0.012942290 0.027154359 4 6 -0.006829417 -0.005325895 0.018503860 5 1 -0.016478179 -0.006713579 0.020109616 6 6 -0.015311578 -0.022195453 -0.008869955 7 1 0.000734216 0.001006775 -0.008592868 8 1 0.012453192 -0.002147787 -0.004350426 9 6 -0.000270579 -0.017393575 -0.022430983 10 1 -0.008460416 -0.001928635 -0.000302949 11 1 -0.003934698 -0.007379664 0.010424965 12 6 0.019505153 0.003081486 -0.005239500 13 1 0.021909311 0.005541727 -0.014500707 14 6 -0.006041793 0.020737597 0.046329187 15 1 -0.006199802 -0.001842930 -0.007188425 16 1 0.032311575 0.014769507 -0.051106782 ------------------------------------------------------------------- Cartesian Forces: Max 0.054490525 RMS 0.019125354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060321903 RMS 0.015794736 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 --- -0.02357 0.00532 0.01619 0.01868 0.01906 Eigenvalues --- 0.02786 0.02974 0.03183 0.03699 0.04390 Eigenvalues --- 0.04543 0.04850 0.05209 0.06365 0.06608 Eigenvalues --- 0.07064 0.08403 0.08734 0.09432 0.09846 Eigenvalues --- 0.10089 0.11304 0.12644 0.12999 0.15752 Eigenvalues --- 0.15790 0.17466 0.21689 0.34399 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34598 0.34637 0.34778 0.39279 0.41105 Eigenvalues --- 0.41134 0.433211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D4 D39 D35 D20 1 0.83844 -0.18381 0.18381 0.16621 -0.16621 D3 D42 D17 D36 A18 1 -0.13402 0.13402 -0.11528 0.11528 -0.10467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00195 -0.00117 0.03170 -0.02357 2 R2 0.00259 -0.04454 0.00000 0.00532 3 R3 0.03616 0.05950 0.00000 0.01619 4 R4 -0.49621 0.06668 0.00000 0.01868 5 R5 -0.00008 -0.00690 -0.01101 0.01906 6 R6 -0.02538 -0.04484 0.00000 0.02786 7 R7 -0.00206 -0.00043 -0.02880 0.02974 8 R8 -0.00279 -0.00111 0.00000 0.03183 9 R9 0.49786 0.83844 0.00036 0.03699 10 R10 -0.00206 -0.00043 0.00000 0.04390 11 R11 -0.00279 -0.00111 0.02148 0.04543 12 R12 -0.02538 -0.04484 -0.00131 0.04850 13 R13 -0.00008 -0.00690 0.00000 0.05209 14 R14 0.03616 0.05950 0.03939 0.06365 15 R15 0.00195 -0.00117 0.00000 0.06608 16 R16 0.00259 -0.04454 0.02184 0.07064 17 A1 0.02726 0.01722 -0.00308 0.08403 18 A2 -0.03119 -0.00576 0.00000 0.08734 19 A3 0.10817 0.04930 0.01004 0.09432 20 A4 -0.02603 0.04472 0.00000 0.09846 21 A5 -0.19121 0.05018 0.01384 0.10089 22 A6 0.03104 0.05070 0.00000 0.11304 23 A7 -0.02990 -0.00055 0.00000 0.12644 24 A8 0.03294 0.01268 0.09815 0.12999 25 A9 -0.00389 -0.00484 0.00000 0.15752 26 A10 0.03363 0.02809 0.00725 0.15790 27 A11 0.00935 -0.00009 0.00000 0.17466 28 A12 -0.16827 -0.10467 0.01887 0.21689 29 A13 -0.00202 0.00762 -0.03676 0.34399 30 A14 0.11982 0.05465 0.00000 0.34436 31 A15 -0.07881 -0.06277 0.00000 0.34436 32 A16 0.11982 0.05465 -0.00709 0.34440 33 A17 -0.07881 -0.06277 0.00000 0.34441 34 A18 -0.16827 -0.10467 0.00000 0.34441 35 A19 -0.00202 0.00762 -0.00424 0.34442 36 A20 0.03363 0.02809 0.00000 0.34598 37 A21 0.00935 -0.00009 -0.01695 0.34637 38 A22 -0.00389 -0.00484 -0.04852 0.34778 39 A23 0.03294 0.01268 0.00000 0.39279 40 A24 -0.02990 -0.00055 -0.03481 0.41105 41 A25 0.03104 0.05070 0.00000 0.41134 42 A26 0.10817 0.04930 -0.04346 0.43321 43 A27 -0.19121 0.05018 0.000001000.00000 44 A28 -0.03119 -0.00576 0.000001000.00000 45 A29 -0.02603 0.04472 0.000001000.00000 46 A30 0.02726 0.01722 0.000001000.00000 47 D1 -0.06786 0.03751 0.000001000.00000 48 D2 -0.06102 -0.01229 0.000001000.00000 49 D3 0.01617 -0.13402 0.000001000.00000 50 D4 0.02301 -0.18381 0.000001000.00000 51 D5 -0.20210 -0.04616 0.000001000.00000 52 D6 -0.19525 -0.09595 0.000001000.00000 53 D7 -0.00383 -0.02747 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07361 -0.00215 0.000001000.00000 56 D10 0.06978 -0.02532 0.000001000.00000 57 D11 0.07361 0.00215 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00383 0.02747 0.000001000.00000 61 D15 -0.06978 0.02532 0.000001000.00000 62 D16 0.06038 0.01754 0.000001000.00000 63 D17 -0.09047 -0.11528 0.000001000.00000 64 D18 0.10515 0.02125 0.000001000.00000 65 D19 0.06957 -0.03339 0.000001000.00000 66 D20 -0.08128 -0.16621 0.000001000.00000 67 D21 0.11434 -0.02968 0.000001000.00000 68 D22 0.02934 0.00848 0.000001000.00000 69 D23 0.02400 0.01200 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00535 0.00352 0.000001000.00000 73 D27 -0.02934 -0.00848 0.000001000.00000 74 D28 0.00535 -0.00352 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.02400 -0.01200 0.000001000.00000 77 D31 -0.11434 0.02968 0.000001000.00000 78 D32 -0.10515 -0.02125 0.000001000.00000 79 D33 -0.06957 0.03339 0.000001000.00000 80 D34 -0.06038 -0.01754 0.000001000.00000 81 D35 0.08128 0.16621 0.000001000.00000 82 D36 0.09047 0.11528 0.000001000.00000 83 D37 0.19525 0.09595 0.000001000.00000 84 D38 0.06102 0.01229 0.000001000.00000 85 D39 -0.02301 0.18381 0.000001000.00000 86 D40 0.20210 0.04616 0.000001000.00000 87 D41 0.06786 -0.03751 0.000001000.00000 88 D42 -0.01617 0.13402 0.000001000.00000 RFO step: Lambda0=2.203614980D-02 Lambda=-8.76417760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.04747737 RMS(Int)= 0.00482587 Iteration 2 RMS(Cart)= 0.00654034 RMS(Int)= 0.00037477 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00037474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037474 ClnCor: largest displacement from symmetrization is 5.63D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 -0.00851 0.00000 -0.00687 -0.00687 2.04875 R2 2.03462 -0.03121 0.00000 -0.00771 -0.00771 2.02691 R3 2.69185 -0.02427 0.00000 -0.03832 -0.03832 2.65354 R4 4.80745 0.06032 0.00000 0.07713 0.07704 4.88448 R5 2.04364 -0.01518 0.00000 -0.00848 -0.00848 2.03516 R6 2.59540 -0.03394 0.00000 -0.00824 -0.00826 2.58714 R7 2.04973 -0.00781 0.00000 -0.00653 -0.00653 2.04320 R8 2.04771 -0.00839 0.00000 -0.00682 -0.00682 2.04089 R9 6.23009 0.00723 0.00000 -0.24594 -0.24585 5.98424 R10 2.04973 -0.00781 0.00000 -0.00653 -0.00653 2.04320 R11 2.04771 -0.00839 0.00000 -0.00682 -0.00682 2.04089 R12 2.59540 -0.03394 0.00000 -0.00824 -0.00826 2.58714 R13 2.04364 -0.01518 0.00000 -0.00848 -0.00848 2.03516 R14 2.69185 -0.02427 0.00000 -0.03832 -0.03832 2.65354 R15 2.05562 -0.00851 0.00000 -0.00687 -0.00687 2.04875 R16 2.03462 -0.03121 0.00000 -0.00771 -0.00771 2.02691 A1 2.01580 -0.00669 0.00000 -0.00663 -0.00589 2.00991 A2 2.04324 0.00194 0.00000 0.01120 0.01084 2.05407 A3 1.94392 -0.01205 0.00000 -0.03294 -0.03326 1.91066 A4 2.16198 0.01772 0.00000 0.00448 0.00370 2.16568 A5 0.92252 0.03899 0.00000 0.05286 0.05297 0.97548 A6 1.57308 0.00565 0.00000 -0.00626 -0.00583 1.56725 A7 2.02758 0.00048 0.00000 0.00290 0.00293 2.03052 A8 2.18770 0.00452 0.00000 -0.00264 -0.00272 2.18497 A9 2.05548 -0.00464 0.00000 -0.00189 -0.00189 2.05359 A10 2.11717 -0.00321 0.00000 -0.01248 -0.01176 2.10541 A11 2.10748 0.00026 0.00000 0.00235 0.00129 2.10877 A12 1.29564 0.01300 0.00000 0.05700 0.05726 1.35289 A13 2.01602 0.00381 0.00000 0.00244 0.00236 2.01838 A14 1.96460 -0.01663 0.00000 -0.04597 -0.04603 1.91857 A15 1.72991 0.00052 0.00000 0.01375 0.01361 1.74353 A16 1.96460 -0.01663 0.00000 -0.04597 -0.04603 1.91857 A17 1.72991 0.00052 0.00000 0.01375 0.01361 1.74353 A18 1.29564 0.01300 0.00000 0.05700 0.05726 1.35289 A19 2.01602 0.00381 0.00000 0.00244 0.00236 2.01838 A20 2.11717 -0.00321 0.00000 -0.01248 -0.01176 2.10541 A21 2.10748 0.00026 0.00000 0.00235 0.00129 2.10877 A22 2.05548 -0.00464 0.00000 -0.00189 -0.00189 2.05359 A23 2.18770 0.00452 0.00000 -0.00264 -0.00272 2.18497 A24 2.02758 0.00048 0.00000 0.00290 0.00293 2.03052 A25 1.57308 0.00565 0.00000 -0.00626 -0.00583 1.56725 A26 1.94392 -0.01205 0.00000 -0.03294 -0.03326 1.91066 A27 0.92252 0.03899 0.00000 0.05286 0.05297 0.97548 A28 2.04324 0.00194 0.00000 0.01120 0.01084 2.05407 A29 2.16198 0.01772 0.00000 0.00448 0.00370 2.16568 A30 2.01580 -0.00669 0.00000 -0.00663 -0.00589 2.00991 D1 3.05350 0.01113 0.00000 0.01714 0.01710 3.07061 D2 0.08517 0.00920 0.00000 0.02855 0.02849 0.11367 D3 0.30094 -0.02610 0.00000 -0.00868 -0.00884 0.29210 D4 -2.66739 -0.02803 0.00000 0.00272 0.00255 -2.66484 D5 1.05967 0.02132 0.00000 0.05582 0.05617 1.11584 D6 -1.90866 0.01939 0.00000 0.06723 0.06756 -1.84110 D7 -2.08241 -0.00199 0.00000 -0.00214 -0.00234 -2.08475 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.85812 0.00683 0.00000 0.02354 0.02277 1.88089 D10 2.34266 -0.00882 0.00000 -0.02568 -0.02511 2.31754 D11 -1.85812 -0.00683 0.00000 -0.02354 -0.02277 -1.88089 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.08241 0.00199 0.00000 0.00214 0.00234 2.08475 D15 -2.34266 0.00882 0.00000 0.02568 0.02511 -2.31754 D16 -0.10078 -0.00348 0.00000 -0.01610 -0.01607 -0.11685 D17 -2.91935 -0.00734 0.00000 0.01185 0.01198 -2.90737 D18 1.76942 -0.01554 0.00000 -0.03748 -0.03734 1.73208 D19 -3.06661 -0.00591 0.00000 -0.00496 -0.00498 -3.07159 D20 0.39800 -0.00977 0.00000 0.02299 0.02308 0.42108 D21 -1.19641 -0.01797 0.00000 -0.02633 -0.02625 -1.22266 D22 -2.05708 -0.00234 0.00000 -0.00929 -0.00846 -2.06554 D23 2.08606 0.00047 0.00000 0.00063 0.00154 2.08760 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14004 0.00281 0.00000 0.00992 0.01000 -2.13004 D27 2.05708 0.00234 0.00000 0.00929 0.00846 2.06554 D28 2.14004 -0.00281 0.00000 -0.00992 -0.01000 2.13004 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08606 -0.00047 0.00000 -0.00063 -0.00154 -2.08760 D31 1.19641 0.01797 0.00000 0.02633 0.02625 1.22266 D32 -1.76942 0.01554 0.00000 0.03748 0.03734 -1.73208 D33 3.06661 0.00591 0.00000 0.00496 0.00498 3.07159 D34 0.10078 0.00348 0.00000 0.01610 0.01607 0.11685 D35 -0.39800 0.00977 0.00000 -0.02299 -0.02308 -0.42108 D36 2.91935 0.00734 0.00000 -0.01185 -0.01198 2.90737 D37 1.90866 -0.01939 0.00000 -0.06723 -0.06756 1.84110 D38 -0.08517 -0.00920 0.00000 -0.02855 -0.02849 -0.11367 D39 2.66739 0.02803 0.00000 -0.00272 -0.00255 2.66484 D40 -1.05967 -0.02132 0.00000 -0.05582 -0.05617 -1.11584 D41 -3.05350 -0.01113 0.00000 -0.01714 -0.01710 -3.07061 D42 -0.30094 0.02610 0.00000 0.00868 0.00884 -0.29210 Item Value Threshold Converged? Maximum Force 0.060322 0.000450 NO RMS Force 0.015795 0.000300 NO Maximum Displacement 0.178490 0.001800 NO RMS Displacement 0.051143 0.001200 NO Predicted change in Energy=-2.092968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092056 -2.459787 0.363754 2 1 0 0.534546 -2.702519 1.323267 3 1 0 0.392466 -3.091045 -0.449710 4 6 0 -0.455210 -1.176602 0.203483 5 1 0 -0.827742 -0.935128 -0.777718 6 6 0 -0.365421 -0.160844 1.116988 7 1 0 0.061923 -0.335419 2.094706 8 1 0 -0.983958 0.719967 1.027728 9 6 0 1.923058 0.569759 -0.946314 10 1 0 2.882990 0.565214 -0.448781 11 1 0 1.572806 1.536221 -1.277461 12 6 0 1.405501 -0.582565 -1.474142 13 1 0 0.417541 -0.537568 -1.900471 14 6 0 1.959969 -1.863451 -1.320364 15 1 0 2.924811 -1.939421 -0.831806 16 1 0 1.391049 -2.772244 -1.350036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084150 0.000000 3 H 1.072593 1.820600 0.000000 4 C 1.404190 2.135873 2.193241 0.000000 5 H 2.115082 3.064905 2.498895 1.076962 0.000000 6 C 2.462069 2.704183 3.408080 1.369057 2.098373 7 H 2.740446 2.534098 3.765207 2.133480 3.066264 8 H 3.421915 3.755877 4.312908 2.134462 2.454257 9 C 3.774519 4.217435 3.998851 3.166697 3.140065 10 H 4.195255 4.396979 4.423905 3.821381 4.016063 11 H 4.566650 5.080225 4.846644 3.696681 3.481370 12 C 2.937169 3.616388 2.892779 2.574791 2.365731 13 H 2.987906 3.884995 2.936934 2.365731 1.723182 14 C 2.584758 3.118437 2.173037 2.937169 2.987906 15 H 3.118437 3.307571 2.808025 3.616388 3.884995 16 H 2.173037 2.808025 1.381806 2.892779 2.936934 6 7 8 9 10 6 C 0.000000 7 H 1.081217 0.000000 8 H 1.079993 1.829248 0.000000 9 C 3.166722 3.678446 3.517121 0.000000 10 H 3.678446 3.903701 4.142138 1.081217 0.000000 11 H 3.517121 4.142138 3.537966 1.079993 1.829248 12 C 3.166697 3.821381 3.696681 1.369057 2.133480 13 H 3.140065 4.016063 3.481370 2.098373 3.066264 14 C 3.774519 4.195255 4.566650 2.462069 2.740446 15 H 4.217435 4.396979 5.080225 2.704183 2.534098 16 H 3.998851 4.423905 4.846644 3.408080 3.765207 11 12 13 14 15 11 H 0.000000 12 C 2.134462 0.000000 13 H 2.454257 1.076962 0.000000 14 C 3.421915 1.404190 2.115082 0.000000 15 H 3.755877 2.135873 3.064905 1.084150 0.000000 16 H 4.312908 2.193241 2.498895 1.072593 1.820600 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 -0.181799 1.236771 1.292379 2 1 0 -1.202265 1.295213 1.653785 3 1 0 0.137110 2.065613 0.690903 4 6 0 0.437486 -0.023472 1.287396 5 1 0 1.425665 -0.068624 0.861591 6 6 0 -0.181799 -1.208043 1.583361 7 1 0 -1.198200 -1.221291 1.951850 8 1 0 0.394367 -2.102448 1.768983 9 6 0 -0.181799 -1.208043 -1.583361 10 1 0 -1.198200 -1.221291 -1.951850 11 1 0 0.394367 -2.102448 -1.768983 12 6 0 0.437486 -0.023472 -1.287396 13 1 0 1.425665 -0.068624 -0.861591 14 6 0 -0.181799 1.236771 -1.292379 15 1 0 -1.202265 1.295213 -1.653785 16 1 0 0.137110 2.065613 -0.690903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090158 2.8332825 1.9611952 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4372014893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001152 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.487981975 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0024 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 0.038738496 0.028105178 0.003852339 2 1 -0.005118677 -0.001935458 -0.004807093 3 1 -0.043812342 -0.011277118 0.018085046 4 6 -0.006064963 -0.007384371 0.011337477 5 1 -0.013550202 -0.003999328 0.013079577 6 6 -0.013188474 -0.014807537 -0.002897864 7 1 0.001338689 0.001474595 -0.006035012 8 1 0.010936672 0.000016342 -0.004916466 9 6 0.002795433 -0.009704632 -0.017309023 10 1 -0.006234533 -0.000943175 0.000793037 11 1 -0.005121920 -0.005110405 0.009562029 12 6 0.013408861 -0.001167302 -0.006220205 13 1 0.014253670 0.004877131 -0.011988511 14 6 -0.007467452 0.013353808 0.045511818 15 1 -0.003653801 -0.001467792 -0.006127831 16 1 0.022740543 0.009970065 -0.041919317 ------------------------------------------------------------------- Cartesian Forces: Max 0.045511818 RMS 0.015690400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040449802 RMS 0.011619886 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04374 -0.01218 0.00535 0.01661 0.01876 Eigenvalues --- 0.01997 0.02960 0.03244 0.04017 0.04628 Eigenvalues --- 0.04681 0.05179 0.05479 0.06578 0.07080 Eigenvalues --- 0.07398 0.08319 0.08459 0.08973 0.09667 Eigenvalues --- 0.09853 0.11251 0.12415 0.13562 0.15714 Eigenvalues --- 0.15772 0.17422 0.21873 0.34395 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34598 0.34632 0.36114 0.39236 0.41074 Eigenvalues --- 0.41603 0.465881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D15 D10 D42 1 0.67712 0.50583 -0.13839 0.13839 -0.11367 D3 D36 D17 D37 D6 1 0.11367 -0.11051 0.11051 0.10943 -0.10943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00155 0.00435 -0.01223 -0.04374 2 R2 0.00168 -0.03187 0.02570 -0.01218 3 R3 0.03534 0.02814 0.00000 0.00535 4 R4 -0.51222 0.50583 0.00000 0.01661 5 R5 -0.00076 -0.02001 0.00000 0.01876 6 R6 -0.03077 -0.03454 0.00105 0.01997 7 R7 -0.00262 0.00235 0.00000 0.02960 8 R8 -0.00341 0.00556 0.00000 0.03244 9 R9 0.51842 0.67712 0.00507 0.04017 10 R10 -0.00262 0.00235 0.00238 0.04628 11 R11 -0.00341 0.00556 0.00000 0.04681 12 R12 -0.03077 -0.03454 0.00338 0.05179 13 R13 -0.00076 -0.02001 0.00000 0.05479 14 R14 0.03534 0.02814 0.00000 0.06578 15 R15 0.00155 0.00435 -0.01770 0.07080 16 R16 0.00168 -0.03187 0.02234 0.07398 17 A1 0.01944 -0.03072 -0.00209 0.08319 18 A2 -0.02847 -0.05352 0.00000 0.08459 19 A3 0.10270 0.04183 0.00702 0.08973 20 A4 -0.01860 0.03879 0.00000 0.09667 21 A5 -0.19528 -0.08963 0.01015 0.09853 22 A6 0.03737 -0.03120 0.00000 0.11251 23 A7 -0.02548 0.00864 0.00000 0.12415 24 A8 0.02340 0.00092 0.07647 0.13562 25 A9 0.00050 -0.00219 0.00000 0.15714 26 A10 0.03136 -0.00227 0.00958 0.15772 27 A11 0.01440 -0.02323 0.00000 0.17422 28 A12 -0.16744 -0.06968 0.01289 0.21873 29 A13 0.00039 -0.00272 -0.00539 0.34395 30 A14 0.10925 0.09896 0.00000 0.34436 31 A15 -0.07421 0.04643 0.00000 0.34436 32 A16 0.10925 0.09896 0.00020 0.34438 33 A17 -0.07421 0.04643 0.00000 0.34441 34 A18 -0.16744 -0.06968 0.00000 0.34441 35 A19 0.00039 -0.00272 -0.00031 0.34445 36 A20 0.03136 -0.00227 0.00000 0.34598 37 A21 0.01440 -0.02323 0.01139 0.34632 38 A22 0.00050 -0.00219 -0.03381 0.36114 39 A23 0.02340 0.00092 0.00000 0.39236 40 A24 -0.02548 0.00864 0.00000 0.41074 41 A25 0.03737 -0.03120 -0.01340 0.41603 42 A26 0.10270 0.04183 -0.04972 0.46588 43 A27 -0.19528 -0.08963 0.000001000.00000 44 A28 -0.02847 -0.05352 0.000001000.00000 45 A29 -0.01860 0.03879 0.000001000.00000 46 A30 0.01944 -0.03072 0.000001000.00000 47 D1 -0.06237 -0.04256 0.000001000.00000 48 D2 -0.05175 -0.09015 0.000001000.00000 49 D3 0.02428 0.11367 0.000001000.00000 50 D4 0.03491 0.06607 0.000001000.00000 51 D5 -0.19547 -0.06184 0.000001000.00000 52 D6 -0.18485 -0.10943 0.000001000.00000 53 D7 -0.00447 0.06215 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06786 -0.07624 0.000001000.00000 56 D10 0.06339 0.13839 0.000001000.00000 57 D11 0.06786 0.07624 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00447 -0.06215 0.000001000.00000 61 D15 -0.06339 -0.13839 0.000001000.00000 62 D16 0.05344 0.01543 0.000001000.00000 63 D17 -0.10132 0.11051 0.000001000.00000 64 D18 0.08614 0.09223 0.000001000.00000 65 D19 0.06663 -0.03377 0.000001000.00000 66 D20 -0.08813 0.06131 0.000001000.00000 67 D21 0.09932 0.04303 0.000001000.00000 68 D22 0.02168 0.02834 0.000001000.00000 69 D23 0.01379 -0.03629 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00788 -0.06463 0.000001000.00000 73 D27 -0.02168 -0.02834 0.000001000.00000 74 D28 0.00788 0.06463 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01379 0.03629 0.000001000.00000 77 D31 -0.09932 -0.04303 0.000001000.00000 78 D32 -0.08614 -0.09223 0.000001000.00000 79 D33 -0.06663 0.03377 0.000001000.00000 80 D34 -0.05344 -0.01543 0.000001000.00000 81 D35 0.08813 -0.06131 0.000001000.00000 82 D36 0.10132 -0.11051 0.000001000.00000 83 D37 0.18485 0.10943 0.000001000.00000 84 D38 0.05175 0.09015 0.000001000.00000 85 D39 -0.03491 -0.06607 0.000001000.00000 86 D40 0.19547 0.06184 0.000001000.00000 87 D41 0.06237 0.04256 0.000001000.00000 88 D42 -0.02428 -0.11367 0.000001000.00000 RFO step: Lambda0=3.185631743D-03 Lambda=-6.03027472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04124937 RMS(Int)= 0.00641926 Iteration 2 RMS(Cart)= 0.00892257 RMS(Int)= 0.00091095 Iteration 3 RMS(Cart)= 0.00001520 RMS(Int)= 0.00091090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091090 ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04875 -0.00591 0.00000 -0.00421 -0.00421 2.04454 R2 2.02691 -0.01935 0.00000 -0.01955 -0.01955 2.00736 R3 2.65354 -0.01577 0.00000 0.01222 0.01222 2.66575 R4 4.88448 0.04045 0.00000 0.04171 0.04163 4.92611 R5 2.03516 -0.00813 0.00000 0.00044 0.00044 2.03561 R6 2.58714 -0.01963 0.00000 -0.01557 -0.01559 2.57155 R7 2.04320 -0.00517 0.00000 -0.00250 -0.00250 2.04070 R8 2.04089 -0.00584 0.00000 -0.00403 -0.00403 2.03686 R9 5.98424 0.00206 0.00000 0.25921 0.25929 6.24353 R10 2.04320 -0.00517 0.00000 -0.00250 -0.00250 2.04070 R11 2.04089 -0.00584 0.00000 -0.00403 -0.00403 2.03686 R12 2.58714 -0.01963 0.00000 -0.01557 -0.01559 2.57155 R13 2.03516 -0.00813 0.00000 0.00044 0.00044 2.03561 R14 2.65354 -0.01577 0.00000 0.01222 0.01222 2.66575 R15 2.04875 -0.00591 0.00000 -0.00421 -0.00421 2.04454 R16 2.02691 -0.01935 0.00000 -0.01955 -0.01955 2.00736 A1 2.00991 -0.00404 0.00000 0.00544 0.00388 2.01379 A2 2.05407 0.00236 0.00000 0.01047 0.00915 2.06322 A3 1.91066 -0.00966 0.00000 -0.00094 -0.00125 1.90940 A4 2.16568 0.01153 0.00000 0.02398 0.01930 2.18498 A5 0.97548 0.03124 0.00000 0.08152 0.08114 1.05662 A6 1.56725 0.00444 0.00000 0.02309 0.02329 1.59053 A7 2.03052 0.00014 0.00000 0.00020 0.00004 2.03055 A8 2.18497 0.00330 0.00000 0.00690 0.00693 2.19190 A9 2.05359 -0.00316 0.00000 -0.00340 -0.00352 2.05006 A10 2.10541 -0.00191 0.00000 0.00932 0.00886 2.11426 A11 2.10877 0.00012 0.00000 0.00119 0.00042 2.10919 A12 1.35289 0.01060 0.00000 -0.02015 -0.02003 1.33286 A13 2.01838 0.00307 0.00000 0.00837 0.00783 2.02621 A14 1.91857 -0.01383 0.00000 -0.00830 -0.00841 1.91017 A15 1.74353 -0.00079 0.00000 -0.02684 -0.02671 1.71681 A16 1.91857 -0.01383 0.00000 -0.00830 -0.00841 1.91017 A17 1.74353 -0.00079 0.00000 -0.02684 -0.02671 1.71681 A18 1.35289 0.01060 0.00000 -0.02015 -0.02003 1.33286 A19 2.01838 0.00307 0.00000 0.00837 0.00783 2.02621 A20 2.10541 -0.00191 0.00000 0.00932 0.00886 2.11426 A21 2.10877 0.00012 0.00000 0.00119 0.00042 2.10919 A22 2.05359 -0.00316 0.00000 -0.00340 -0.00352 2.05006 A23 2.18497 0.00330 0.00000 0.00690 0.00693 2.19190 A24 2.03052 0.00014 0.00000 0.00020 0.00004 2.03055 A25 1.56725 0.00444 0.00000 0.02309 0.02329 1.59053 A26 1.91066 -0.00966 0.00000 -0.00094 -0.00125 1.90940 A27 0.97548 0.03124 0.00000 0.08152 0.08114 1.05662 A28 2.05407 0.00236 0.00000 0.01047 0.00915 2.06322 A29 2.16568 0.01153 0.00000 0.02398 0.01930 2.18498 A30 2.00991 -0.00404 0.00000 0.00544 0.00388 2.01379 D1 3.07061 0.00908 0.00000 0.02823 0.02852 3.09912 D2 0.11367 0.00763 0.00000 0.00470 0.00501 0.11868 D3 0.29210 -0.02221 0.00000 -0.10321 -0.10405 0.18806 D4 -2.66484 -0.02365 0.00000 -0.12674 -0.12755 -2.79239 D5 1.11584 0.01718 0.00000 0.01409 0.01444 1.13027 D6 -1.84110 0.01574 0.00000 -0.00943 -0.00906 -1.85017 D7 -2.08475 -0.00245 0.00000 -0.02043 -0.01923 -2.10398 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.88089 0.00568 0.00000 0.01976 0.01882 1.89971 D10 2.31754 -0.00813 0.00000 -0.04020 -0.03805 2.27950 D11 -1.88089 -0.00568 0.00000 -0.01976 -0.01882 -1.89971 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.08475 0.00245 0.00000 0.02043 0.01923 2.10398 D15 -2.31754 0.00813 0.00000 0.04020 0.03805 -2.27950 D16 -0.11685 -0.00235 0.00000 0.00951 0.00949 -0.10736 D17 -2.90737 -0.00725 0.00000 -0.05542 -0.05555 -2.96292 D18 1.73208 -0.01247 0.00000 -0.01186 -0.01215 1.71992 D19 -3.07159 -0.00413 0.00000 -0.01466 -0.01460 -3.08619 D20 0.42108 -0.00903 0.00000 -0.07958 -0.07964 0.34144 D21 -1.22266 -0.01426 0.00000 -0.03603 -0.03625 -1.25890 D22 -2.06554 -0.00184 0.00000 -0.00450 -0.00438 -2.06993 D23 2.08760 0.00104 0.00000 0.00389 0.00406 2.09166 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.13004 0.00289 0.00000 0.00839 0.00844 -2.12160 D27 2.06554 0.00184 0.00000 0.00450 0.00438 2.06993 D28 2.13004 -0.00289 0.00000 -0.00839 -0.00844 2.12160 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08760 -0.00104 0.00000 -0.00389 -0.00406 -2.09166 D31 1.22266 0.01426 0.00000 0.03603 0.03625 1.25890 D32 -1.73208 0.01247 0.00000 0.01186 0.01215 -1.71992 D33 3.07159 0.00413 0.00000 0.01466 0.01460 3.08619 D34 0.11685 0.00235 0.00000 -0.00951 -0.00949 0.10736 D35 -0.42108 0.00903 0.00000 0.07958 0.07964 -0.34144 D36 2.90737 0.00725 0.00000 0.05542 0.05555 2.96292 D37 1.84110 -0.01574 0.00000 0.00943 0.00906 1.85017 D38 -0.11367 -0.00763 0.00000 -0.00470 -0.00501 -0.11868 D39 2.66484 0.02365 0.00000 0.12674 0.12755 2.79239 D40 -1.11584 -0.01718 0.00000 -0.01409 -0.01444 -1.13027 D41 -3.07061 -0.00908 0.00000 -0.02823 -0.02852 -3.09912 D42 -0.29210 0.02221 0.00000 0.10321 0.10405 -0.18806 Item Value Threshold Converged? Maximum Force 0.040450 0.000450 NO RMS Force 0.011620 0.000300 NO Maximum Displacement 0.153934 0.001800 NO RMS Displacement 0.046642 0.001200 NO Predicted change in Energy=-2.400960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095538 -2.460317 0.384335 2 1 0 0.539266 -2.717839 1.336883 3 1 0 0.311722 -3.127099 -0.413810 4 6 0 -0.480587 -1.180655 0.241183 5 1 0 -0.877337 -0.941144 -0.731224 6 6 0 -0.418172 -0.177029 1.158043 7 1 0 0.015564 -0.338226 2.133776 8 1 0 -1.018776 0.711080 1.047063 9 6 0 1.969463 0.585230 -0.994659 10 1 0 2.922782 0.589911 -0.487384 11 1 0 1.595526 1.545703 -1.310004 12 6 0 1.443484 -0.566390 -1.493567 13 1 0 0.465538 -0.512427 -1.941966 14 6 0 1.979371 -1.858898 -1.314137 15 1 0 2.942532 -1.950590 -0.829912 16 1 0 1.440470 -2.766743 -1.431494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081924 0.000000 3 H 1.062247 1.812235 0.000000 4 C 1.410655 2.145598 2.201230 0.000000 5 H 2.121048 3.072536 2.508588 1.077196 0.000000 6 C 2.464939 2.721100 3.421459 1.360806 2.089027 7 H 2.751401 2.563564 3.788894 2.130202 3.060883 8 H 3.426173 3.777429 4.316942 2.125500 2.431491 9 C 3.832567 4.288568 4.106930 3.263189 3.240909 10 H 4.249364 4.466577 4.543039 3.904950 4.104205 11 H 4.600971 5.128302 4.928122 3.761576 3.554497 12 C 2.988383 3.668486 3.000664 2.662467 2.471400 13 H 3.056607 3.952230 3.032396 2.471400 1.858227 14 C 2.606787 3.136812 2.280345 2.988383 3.056607 15 H 3.136812 3.325562 2.911782 3.668486 3.952230 16 H 2.280345 2.911782 1.561925 3.000664 3.032396 6 7 8 9 10 6 C 0.000000 7 H 1.079892 0.000000 8 H 1.077859 1.830805 0.000000 9 C 3.303932 3.802315 3.621331 0.000000 10 H 3.802315 4.022915 4.231441 1.079892 0.000000 11 H 3.621331 4.231441 3.617587 1.077859 1.830805 12 C 3.263189 3.904950 3.761576 1.360806 2.130202 13 H 3.240909 4.104205 3.554497 2.089027 3.060883 14 C 3.832567 4.249364 4.600971 2.464939 2.751401 15 H 4.288568 4.466577 5.128302 2.721100 2.563564 16 H 4.106930 4.543039 4.928122 3.421459 3.788894 11 12 13 14 15 11 H 0.000000 12 C 2.125500 0.000000 13 H 2.431491 1.077196 0.000000 14 C 3.426173 1.410655 2.121048 0.000000 15 H 3.777429 2.145598 3.072536 1.081924 0.000000 16 H 4.316942 2.201230 2.508588 1.062247 1.812235 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 -0.182959 1.236847 1.303393 2 1 0 -1.200012 1.320539 1.662781 3 1 0 0.186577 2.084713 0.780962 4 6 0 0.431873 -0.032466 1.331233 5 1 0 1.429585 -0.089222 0.929113 6 6 0 -0.182959 -1.203322 1.651966 7 1 0 -1.201134 -1.219202 2.011457 8 1 0 0.389260 -2.103183 1.808793 9 6 0 -0.182959 -1.203322 -1.651966 10 1 0 -1.201134 -1.219202 -2.011457 11 1 0 0.389260 -2.103183 -1.808793 12 6 0 0.431873 -0.032466 -1.331233 13 1 0 1.429585 -0.089222 -0.929113 14 6 0 -0.182959 1.236847 -1.303393 15 1 0 -1.200012 1.320539 -1.662781 16 1 0 0.186577 2.084713 -0.780962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5092426 2.6820443 1.8869355 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3393791628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002859 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509512438 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0026 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 0.041275993 0.029945959 0.001887642 2 1 -0.004040486 -0.000873765 -0.003944181 3 1 -0.033448014 -0.010954362 0.006677170 4 6 -0.003876516 -0.005324289 0.006343619 5 1 -0.009934603 -0.003716186 0.009559035 6 6 -0.010646072 -0.013907591 -0.002244126 7 1 0.000959490 0.001188510 -0.005064882 8 1 0.009236017 0.000297811 -0.003770703 9 6 0.002997868 -0.009551727 -0.014545560 10 1 -0.005208680 -0.000780695 0.000496366 11 1 -0.004061135 -0.003947339 0.008218066 12 6 0.007921760 -0.001557659 -0.004293757 13 1 0.010683053 0.002866054 -0.009029930 14 6 -0.010044347 0.013561807 0.048158278 15 1 -0.003243179 -0.000619222 -0.004663037 16 1 0.011428848 0.003372694 -0.033783999 ------------------------------------------------------------------- Cartesian Forces: Max 0.048158278 RMS 0.013914801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021625010 RMS 0.008159070 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05765 -0.00384 0.00527 0.01709 0.01872 Eigenvalues --- 0.02003 0.03014 0.03212 0.03987 0.04654 Eigenvalues --- 0.04846 0.05128 0.05566 0.06523 0.07060 Eigenvalues --- 0.07560 0.08449 0.08597 0.09102 0.09656 Eigenvalues --- 0.10021 0.10990 0.12305 0.14667 0.15783 Eigenvalues --- 0.15886 0.17464 0.21911 0.34383 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34444 Eigenvalues --- 0.34598 0.34900 0.37481 0.39415 0.41167 Eigenvalues --- 0.41612 0.460731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D42 D3 D39 1 0.55666 0.34173 -0.21891 0.21891 -0.20037 D4 D36 D17 D15 D10 1 0.20037 -0.17700 0.17700 -0.17230 0.17230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00150 0.00746 -0.03450 -0.05765 2 R2 0.00135 -0.02990 0.00790 -0.00384 3 R3 0.03644 0.00709 0.00000 0.00527 4 R4 -0.50556 0.55666 0.00000 0.01709 5 R5 -0.00065 -0.02110 0.00000 0.01872 6 R6 -0.02953 -0.01502 0.00186 0.02003 7 R7 -0.00259 0.00428 0.00000 0.03014 8 R8 -0.00340 0.00803 0.00000 0.03212 9 R9 0.51797 0.34173 0.00211 0.03987 10 R10 -0.00259 0.00428 0.00000 0.04654 11 R11 -0.00340 0.00803 0.00718 0.04846 12 R12 -0.02953 -0.01502 0.00683 0.05128 13 R13 -0.00065 -0.02110 0.00000 0.05566 14 R14 0.03644 0.00709 0.00000 0.06523 15 R15 0.00150 0.00746 -0.00693 0.07060 16 R16 0.00135 -0.02990 0.01019 0.07560 17 A1 0.02025 -0.04179 -0.00090 0.08449 18 A2 -0.02500 -0.05682 0.00000 0.08597 19 A3 0.10476 0.03359 0.00136 0.09102 20 A4 -0.01173 0.04577 0.00000 0.09656 21 A5 -0.19654 -0.15285 -0.00016 0.10021 22 A6 0.03577 -0.06279 0.00000 0.10990 23 A7 -0.02488 0.00887 0.00000 0.12305 24 A8 0.02495 -0.00373 0.04777 0.14667 25 A9 -0.00122 -0.00265 0.00000 0.15783 26 A10 0.02856 -0.01328 0.01305 0.15886 27 A11 0.00922 -0.02138 0.00000 0.17464 28 A12 -0.16913 -0.02533 0.00944 0.21911 29 A13 -0.00049 -0.00682 -0.00538 0.34383 30 A14 0.11360 0.09246 0.00000 0.34436 31 A15 -0.07517 0.07492 0.00000 0.34436 32 A16 0.11360 0.09246 -0.00135 0.34441 33 A17 -0.07517 0.07492 0.00000 0.34441 34 A18 -0.16913 -0.02533 0.00000 0.34441 35 A19 -0.00049 -0.00682 -0.00056 0.34444 36 A20 0.02856 -0.01328 0.00000 0.34598 37 A21 0.00922 -0.02138 -0.00333 0.34900 38 A22 -0.00122 -0.00265 -0.01750 0.37481 39 A23 0.02495 -0.00373 0.00000 0.39415 40 A24 -0.02488 0.00887 0.00000 0.41167 41 A25 0.03577 -0.06279 -0.01017 0.41612 42 A26 0.10476 0.03359 -0.03677 0.46073 43 A27 -0.19654 -0.15285 0.000001000.00000 44 A28 -0.02500 -0.05682 0.000001000.00000 45 A29 -0.01173 0.04577 0.000001000.00000 46 A30 0.02025 -0.04179 0.000001000.00000 47 D1 -0.06103 -0.07074 0.000001000.00000 48 D2 -0.05189 -0.08929 0.000001000.00000 49 D3 0.02489 0.21891 0.000001000.00000 50 D4 0.03403 0.20037 0.000001000.00000 51 D5 -0.19763 -0.05865 0.000001000.00000 52 D6 -0.18849 -0.07719 0.000001000.00000 53 D7 -0.01209 0.08031 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06164 -0.09199 0.000001000.00000 56 D10 0.04954 0.17230 0.000001000.00000 57 D11 0.06164 0.09199 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01209 -0.08031 0.000001000.00000 61 D15 -0.04954 -0.17230 0.000001000.00000 62 D16 0.05596 0.00288 0.000001000.00000 63 D17 -0.09950 0.17700 0.000001000.00000 64 D18 0.09159 0.09826 0.000001000.00000 65 D19 0.06712 -0.01680 0.000001000.00000 66 D20 -0.08835 0.15732 0.000001000.00000 67 D21 0.10274 0.07858 0.000001000.00000 68 D22 0.02477 0.02870 0.000001000.00000 69 D23 0.01903 -0.03741 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00575 -0.06611 0.000001000.00000 73 D27 -0.02477 -0.02870 0.000001000.00000 74 D28 0.00575 0.06611 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01903 0.03741 0.000001000.00000 77 D31 -0.10274 -0.07858 0.000001000.00000 78 D32 -0.09159 -0.09826 0.000001000.00000 79 D33 -0.06712 0.01680 0.000001000.00000 80 D34 -0.05596 -0.00288 0.000001000.00000 81 D35 0.08835 -0.15732 0.000001000.00000 82 D36 0.09950 -0.17700 0.000001000.00000 83 D37 0.18849 0.07719 0.000001000.00000 84 D38 0.05189 0.08929 0.000001000.00000 85 D39 -0.03403 -0.20037 0.000001000.00000 86 D40 0.19763 0.05865 0.000001000.00000 87 D41 0.06103 0.07074 0.000001000.00000 88 D42 -0.02489 -0.21891 0.000001000.00000 RFO step: Lambda0=1.613029468D-02 Lambda=-2.45642791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.04048163 RMS(Int)= 0.00688531 Iteration 2 RMS(Cart)= 0.00967613 RMS(Int)= 0.00011483 Iteration 3 RMS(Cart)= 0.00001857 RMS(Int)= 0.00011441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011441 ClnCor: largest displacement from symmetrization is 2.73D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 -0.00492 0.00000 -0.00355 -0.00355 2.04099 R2 2.00736 -0.00495 0.00000 -0.00226 -0.00226 2.00509 R3 2.66575 -0.01412 0.00000 0.00267 0.00268 2.66843 R4 4.92611 0.01527 0.00000 0.11561 0.11573 5.04184 R5 2.03561 -0.00580 0.00000 -0.00754 -0.00754 2.02806 R6 2.57155 -0.01646 0.00000 -0.02313 -0.02310 2.54845 R7 2.04070 -0.00437 0.00000 -0.00318 -0.00318 2.03752 R8 2.03686 -0.00451 0.00000 -0.00232 -0.00232 2.03453 R9 6.24353 -0.00078 0.00000 0.26701 0.26688 6.51041 R10 2.04070 -0.00437 0.00000 -0.00318 -0.00318 2.03752 R11 2.03686 -0.00451 0.00000 -0.00232 -0.00232 2.03453 R12 2.57155 -0.01646 0.00000 -0.02313 -0.02310 2.54845 R13 2.03561 -0.00580 0.00000 -0.00754 -0.00754 2.02806 R14 2.66575 -0.01412 0.00000 0.00267 0.00268 2.66843 R15 2.04454 -0.00492 0.00000 -0.00355 -0.00355 2.04099 R16 2.00736 -0.00495 0.00000 -0.00226 -0.00226 2.00509 A1 2.01379 -0.00171 0.00000 -0.00143 -0.00146 2.01233 A2 2.06322 0.00222 0.00000 -0.00847 -0.00853 2.05470 A3 1.90940 -0.00743 0.00000 -0.00030 -0.00032 1.90908 A4 2.18498 0.00414 0.00000 0.01300 0.01299 2.19797 A5 1.05662 0.02163 0.00000 0.01379 0.01363 1.07025 A6 1.59053 0.00439 0.00000 0.00475 0.00490 1.59544 A7 2.03055 0.00034 0.00000 0.00379 0.00363 2.03418 A8 2.19190 0.00099 0.00000 -0.00035 -0.00048 2.19142 A9 2.05006 -0.00113 0.00000 0.00095 0.00079 2.05085 A10 2.11426 -0.00120 0.00000 -0.00004 0.00015 2.11441 A11 2.10919 0.00040 0.00000 -0.00909 -0.00896 2.10023 A12 1.33286 0.00623 0.00000 -0.02739 -0.02751 1.30536 A13 2.02621 0.00195 0.00000 0.00598 0.00560 2.03181 A14 1.91017 -0.01040 0.00000 0.01922 0.01911 1.92927 A15 1.71681 -0.00010 0.00000 0.01615 0.01600 1.73282 A16 1.91017 -0.01040 0.00000 0.01922 0.01911 1.92927 A17 1.71681 -0.00010 0.00000 0.01615 0.01600 1.73282 A18 1.33286 0.00623 0.00000 -0.02739 -0.02751 1.30536 A19 2.02621 0.00195 0.00000 0.00598 0.00560 2.03181 A20 2.11426 -0.00120 0.00000 -0.00004 0.00015 2.11441 A21 2.10919 0.00040 0.00000 -0.00909 -0.00896 2.10023 A22 2.05006 -0.00113 0.00000 0.00095 0.00079 2.05085 A23 2.19190 0.00099 0.00000 -0.00035 -0.00048 2.19142 A24 2.03055 0.00034 0.00000 0.00379 0.00363 2.03418 A25 1.59053 0.00439 0.00000 0.00475 0.00490 1.59544 A26 1.90940 -0.00743 0.00000 -0.00030 -0.00032 1.90908 A27 1.05662 0.02163 0.00000 0.01379 0.01363 1.07025 A28 2.06322 0.00222 0.00000 -0.00847 -0.00853 2.05470 A29 2.18498 0.00414 0.00000 0.01300 0.01299 2.19797 A30 2.01379 -0.00171 0.00000 -0.00143 -0.00146 2.01233 D1 3.09912 0.00673 0.00000 0.00293 0.00296 3.10208 D2 0.11868 0.00531 0.00000 -0.03012 -0.03012 0.08856 D3 0.18806 -0.01801 0.00000 -0.01332 -0.01338 0.17468 D4 -2.79239 -0.01943 0.00000 -0.04637 -0.04646 -2.83885 D5 1.13027 0.01222 0.00000 0.00257 0.00257 1.13284 D6 -1.85017 0.01080 0.00000 -0.03048 -0.03051 -1.88068 D7 -2.10398 -0.00254 0.00000 0.00726 0.00726 -2.09671 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.89971 0.00543 0.00000 0.00095 0.00093 1.90065 D10 2.27950 -0.00797 0.00000 0.00631 0.00633 2.28583 D11 -1.89971 -0.00543 0.00000 -0.00095 -0.00093 -1.90065 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10398 0.00254 0.00000 -0.00726 -0.00726 2.09671 D15 -2.27950 0.00797 0.00000 -0.00631 -0.00633 -2.28583 D16 -0.10736 -0.00141 0.00000 0.00746 0.00747 -0.09989 D17 -2.96292 -0.00652 0.00000 0.01966 0.01962 -2.94330 D18 1.71992 -0.01000 0.00000 0.01462 0.01455 1.73447 D19 -3.08619 -0.00296 0.00000 -0.02616 -0.02613 -3.11231 D20 0.34144 -0.00808 0.00000 -0.01396 -0.01397 0.32746 D21 -1.25890 -0.01155 0.00000 -0.01899 -0.01905 -1.27795 D22 -2.06993 -0.00127 0.00000 0.00905 0.00923 -2.06070 D23 2.09166 0.00062 0.00000 -0.01335 -0.01349 2.07817 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12160 0.00189 0.00000 -0.02239 -0.02272 -2.14432 D27 2.06993 0.00127 0.00000 -0.00905 -0.00923 2.06070 D28 2.12160 -0.00189 0.00000 0.02239 0.02272 2.14432 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09166 -0.00062 0.00000 0.01335 0.01349 -2.07817 D31 1.25890 0.01155 0.00000 0.01899 0.01905 1.27795 D32 -1.71992 0.01000 0.00000 -0.01462 -0.01455 -1.73447 D33 3.08619 0.00296 0.00000 0.02616 0.02613 3.11231 D34 0.10736 0.00141 0.00000 -0.00746 -0.00747 0.09989 D35 -0.34144 0.00808 0.00000 0.01396 0.01397 -0.32746 D36 2.96292 0.00652 0.00000 -0.01966 -0.01962 2.94330 D37 1.85017 -0.01080 0.00000 0.03048 0.03051 1.88068 D38 -0.11868 -0.00531 0.00000 0.03012 0.03012 -0.08856 D39 2.79239 0.01943 0.00000 0.04637 0.04646 2.83885 D40 -1.13027 -0.01222 0.00000 -0.00257 -0.00257 -1.13284 D41 -3.09912 -0.00673 0.00000 -0.00293 -0.00296 -3.10208 D42 -0.18806 0.01801 0.00000 0.01332 0.01338 -0.17468 Item Value Threshold Converged? Maximum Force 0.021625 0.000450 NO RMS Force 0.008159 0.000300 NO Maximum Displacement 0.131670 0.001800 NO RMS Displacement 0.049004 0.001200 NO Predicted change in Energy=-3.627414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074053 -2.460806 0.407327 2 1 0 0.517166 -2.714847 1.358963 3 1 0 0.280952 -3.136659 -0.384027 4 6 0 -0.504212 -1.179589 0.273021 5 1 0 -0.905511 -0.933108 -0.691332 6 6 0 -0.468905 -0.201989 1.201312 7 1 0 -0.053368 -0.377584 2.180614 8 1 0 -1.086370 0.673296 1.092945 9 6 0 2.020790 0.592853 -1.043408 10 1 0 2.983081 0.591810 -0.557061 11 1 0 1.654341 1.548275 -1.378091 12 6 0 1.474161 -0.547988 -1.510689 13 1 0 0.501678 -0.483859 -1.960060 14 6 0 2.002143 -1.845258 -1.331047 15 1 0 2.963311 -1.933909 -0.846491 16 1 0 1.473075 -2.756071 -1.458849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080045 0.000000 3 H 1.061049 1.808794 0.000000 4 C 1.412072 2.139977 2.208692 0.000000 5 H 2.121429 3.066319 2.521462 1.073205 0.000000 6 C 2.455090 2.704005 3.418753 1.348581 2.075394 7 H 2.738722 2.542325 3.781752 2.117872 3.046773 8 H 3.411635 3.757873 4.308918 2.108167 2.407673 9 C 3.901186 4.355818 4.167863 3.354128 3.318999 10 H 4.325616 4.548171 4.607920 3.998513 4.179061 11 H 4.664522 5.192191 4.982266 3.850554 3.630667 12 C 3.049256 3.721024 3.065018 2.737609 2.546077 13 H 3.113793 3.999183 3.093534 2.546077 1.947223 14 C 2.668028 3.193351 2.350970 3.049256 3.113793 15 H 3.193351 3.384895 2.975824 3.721024 3.999183 16 H 2.350970 2.975824 1.649621 3.065018 3.093534 6 7 8 9 10 6 C 0.000000 7 H 1.078211 0.000000 8 H 1.076629 1.831521 0.000000 9 C 3.445160 3.954517 3.771594 0.000000 10 H 3.954517 4.201740 4.391992 1.078211 0.000000 11 H 3.771594 4.391992 3.792506 1.076629 1.831521 12 C 3.354128 3.998513 3.850554 1.348581 2.117872 13 H 3.318999 4.179061 3.630667 2.075394 3.046773 14 C 3.901186 4.325616 4.664522 2.455090 2.738722 15 H 4.355818 4.548171 5.192191 2.704005 2.542325 16 H 4.167863 4.607920 4.982266 3.418753 3.781752 11 12 13 14 15 11 H 0.000000 12 C 2.108167 0.000000 13 H 2.407673 1.073205 0.000000 14 C 3.411635 1.412072 2.121429 0.000000 15 H 3.757873 2.139977 3.066319 1.080045 0.000000 16 H 4.308918 2.208692 2.521462 1.061049 1.808794 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 -0.181744 1.231971 1.334014 2 1 0 -1.197295 1.313696 1.692448 3 1 0 0.189441 2.085644 0.824810 4 6 0 0.426693 -0.041819 1.368805 5 1 0 1.422231 -0.108862 0.973612 6 6 0 -0.181744 -1.192175 1.722580 7 1 0 -1.191409 -1.195601 2.100870 8 1 0 0.397803 -2.082733 1.896253 9 6 0 -0.181744 -1.192175 -1.722580 10 1 0 -1.191409 -1.195601 -2.100870 11 1 0 0.397803 -2.082733 -1.896253 12 6 0 0.426693 -0.041819 -1.368805 13 1 0 1.422231 -0.108862 -0.973612 14 6 0 -0.181744 1.231971 -1.334014 15 1 0 -1.197295 1.313696 -1.692448 16 1 0 0.189441 2.085644 -0.824810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5677311 2.5243273 1.8138566 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6955724770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000728 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.511932939 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.043768363 0.029084641 0.000442560 2 1 -0.003368989 -0.001670401 -0.002780346 3 1 -0.029693609 -0.009627217 0.002662681 4 6 -0.002309226 -0.012253750 -0.001740187 5 1 -0.009026449 -0.003001243 0.004757017 6 6 -0.012248758 -0.007325893 0.004452592 7 1 0.001844345 0.002025670 -0.003820690 8 1 0.009782804 0.002368642 -0.002845254 9 6 0.007180868 -0.001122934 -0.013065241 10 1 -0.004355527 0.000046344 0.001769141 11 1 -0.003904482 -0.002001060 0.009495261 12 6 0.002550057 -0.010702411 -0.006121337 13 1 0.005882113 0.001758355 -0.008684606 14 6 -0.011228873 0.011526629 0.050028302 15 1 -0.001911408 -0.001205064 -0.004094507 16 1 0.007038770 0.002099691 -0.030455387 ------------------------------------------------------------------- Cartesian Forces: Max 0.050028302 RMS 0.013527446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017507688 RMS 0.006404044 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 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05162 0.00324 0.00513 0.01709 0.01861 Eigenvalues --- 0.01991 0.02995 0.03208 0.03938 0.04522 Eigenvalues --- 0.04859 0.05024 0.05603 0.06481 0.06942 Eigenvalues --- 0.07282 0.08534 0.08744 0.09232 0.09700 Eigenvalues --- 0.10087 0.10873 0.12355 0.13775 0.15859 Eigenvalues --- 0.15949 0.17425 0.21779 0.34376 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34445 Eigenvalues --- 0.34598 0.34908 0.37503 0.39601 0.41244 Eigenvalues --- 0.42354 0.468551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 D39 D4 D42 D3 1 0.48395 -0.30884 0.30884 -0.26371 0.26371 D35 D20 D15 D10 D36 1 -0.21407 0.21407 -0.17950 0.17950 -0.16929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00156 0.00927 -0.03996 -0.05162 2 R2 0.00164 -0.02921 -0.01275 0.00324 3 R3 0.03672 -0.01454 0.00000 0.00513 4 R4 -0.49762 0.48395 0.00000 0.01709 5 R5 -0.00062 -0.01712 0.00000 0.01861 6 R6 -0.02760 0.00503 0.00128 0.01991 7 R7 -0.00249 0.00587 0.00000 0.02995 8 R8 -0.00326 0.00863 0.00000 0.03208 9 R9 0.51366 -0.15545 0.00486 0.03938 10 R10 -0.00249 0.00587 0.00000 0.04522 11 R11 -0.00326 0.00863 0.00435 0.04859 12 R12 -0.02760 0.00503 0.00475 0.05024 13 R13 -0.00062 -0.01712 0.00000 0.05603 14 R14 0.03672 -0.01454 0.00000 0.06481 15 R15 0.00156 0.00927 -0.00682 0.06942 16 R16 0.00164 -0.02921 0.01011 0.07282 17 A1 0.02113 -0.05020 -0.00020 0.08534 18 A2 -0.02499 -0.04785 0.00000 0.08744 19 A3 0.10716 0.02190 -0.00033 0.09232 20 A4 -0.01153 0.03998 0.00000 0.09700 21 A5 -0.19676 -0.16885 -0.00252 0.10087 22 A6 0.03469 -0.07955 0.00000 0.10873 23 A7 -0.02512 0.00588 0.00000 0.12355 24 A8 0.02803 -0.00513 0.03223 0.13775 25 A9 -0.00366 -0.00548 0.00000 0.15859 26 A10 0.03011 -0.02030 0.00566 0.15949 27 A11 0.00987 -0.01094 0.00000 0.17425 28 A12 -0.17056 0.04410 0.00593 0.21779 29 A13 -0.00113 -0.01558 -0.00479 0.34376 30 A14 0.11649 0.04993 0.00000 0.34436 31 A15 -0.07748 0.06275 0.00000 0.34436 32 A16 0.11649 0.04993 0.00080 0.34441 33 A17 -0.07748 0.06275 0.00000 0.34441 34 A18 -0.17056 0.04410 0.00000 0.34441 35 A19 -0.00113 -0.01558 -0.00067 0.34445 36 A20 0.03011 -0.02030 0.00000 0.34598 37 A21 0.00987 -0.01094 -0.00093 0.34908 38 A22 -0.00366 -0.00548 -0.01062 0.37503 39 A23 0.02803 -0.00513 0.00000 0.39601 40 A24 -0.02512 0.00588 0.00000 0.41244 41 A25 0.03469 -0.07955 -0.00423 0.42354 42 A26 0.10716 0.02190 -0.01914 0.46855 43 A27 -0.19676 -0.16885 0.000001000.00000 44 A28 -0.02499 -0.04785 0.000001000.00000 45 A29 -0.01153 0.03998 0.000001000.00000 46 A30 0.02113 -0.05020 0.000001000.00000 47 D1 -0.06226 -0.08096 0.000001000.00000 48 D2 -0.05453 -0.03583 0.000001000.00000 49 D3 0.02486 0.26371 0.000001000.00000 50 D4 0.03259 0.30884 0.000001000.00000 51 D5 -0.20014 -0.04824 0.000001000.00000 52 D6 -0.19242 -0.00310 0.000001000.00000 53 D7 -0.01242 0.08034 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06096 -0.09916 0.000001000.00000 56 D10 0.04855 0.17950 0.000001000.00000 57 D11 0.06096 0.09916 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01242 -0.08034 0.000001000.00000 61 D15 -0.04855 -0.17950 0.000001000.00000 62 D16 0.05850 -0.01868 0.000001000.00000 63 D17 -0.09512 0.16929 0.000001000.00000 64 D18 0.09748 0.06673 0.000001000.00000 65 D19 0.06767 0.02609 0.000001000.00000 66 D20 -0.08594 0.21407 0.000001000.00000 67 D21 0.10666 0.11150 0.000001000.00000 68 D22 0.02799 0.01486 0.000001000.00000 69 D23 0.02118 -0.02358 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00681 -0.03844 0.000001000.00000 73 D27 -0.02799 -0.01486 0.000001000.00000 74 D28 0.00681 0.03844 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.02118 0.02358 0.000001000.00000 77 D31 -0.10666 -0.11150 0.000001000.00000 78 D32 -0.09748 -0.06673 0.000001000.00000 79 D33 -0.06767 -0.02609 0.000001000.00000 80 D34 -0.05850 0.01868 0.000001000.00000 81 D35 0.08594 -0.21407 0.000001000.00000 82 D36 0.09512 -0.16929 0.000001000.00000 83 D37 0.19242 0.00310 0.000001000.00000 84 D38 0.05453 0.03583 0.000001000.00000 85 D39 -0.03259 -0.30884 0.000001000.00000 86 D40 0.20014 0.04824 0.000001000.00000 87 D41 0.06226 0.08096 0.000001000.00000 88 D42 -0.02486 -0.26371 0.000001000.00000 RFO step: Lambda0=2.175986677D-02 Lambda=-1.84084264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.03633326 RMS(Int)= 0.00440572 Iteration 2 RMS(Cart)= 0.00596972 RMS(Int)= 0.00029084 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00029080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029080 ClnCor: largest displacement from symmetrization is 2.99D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04099 -0.00344 0.00000 -0.00168 -0.00168 2.03931 R2 2.00509 -0.00164 0.00000 0.00482 0.00482 2.00991 R3 2.66843 -0.01163 0.00000 -0.02762 -0.02762 2.64081 R4 5.04184 0.00398 0.00000 0.13653 0.13655 5.17839 R5 2.02806 -0.00159 0.00000 -0.00130 -0.00130 2.02676 R6 2.54845 -0.00307 0.00000 0.00795 0.00795 2.55640 R7 2.03752 -0.00309 0.00000 -0.00172 -0.00172 2.03580 R8 2.03453 -0.00340 0.00000 -0.00170 -0.00170 2.03283 R9 6.51041 -0.00225 0.00000 -0.24235 -0.24237 6.26804 R10 2.03752 -0.00309 0.00000 -0.00172 -0.00172 2.03580 R11 2.03453 -0.00340 0.00000 -0.00170 -0.00170 2.03283 R12 2.54845 -0.00307 0.00000 0.00795 0.00795 2.55640 R13 2.02806 -0.00159 0.00000 -0.00130 -0.00130 2.02676 R14 2.66843 -0.01163 0.00000 -0.02762 -0.02762 2.64081 R15 2.04099 -0.00344 0.00000 -0.00168 -0.00168 2.03931 R16 2.00509 -0.00164 0.00000 0.00482 0.00482 2.00991 A1 2.01233 -0.00079 0.00000 -0.01169 -0.01192 2.00040 A2 2.05470 0.00300 0.00000 0.00185 0.00120 2.05590 A3 1.90908 -0.00570 0.00000 -0.02076 -0.02094 1.88814 A4 2.19797 0.00153 0.00000 0.00083 0.00064 2.19861 A5 1.07025 0.01751 0.00000 0.00145 0.00150 1.07174 A6 1.59544 0.00349 0.00000 -0.02191 -0.02166 1.57377 A7 2.03418 -0.00004 0.00000 0.00211 0.00208 2.03626 A8 2.19142 0.00048 0.00000 -0.00459 -0.00473 2.18669 A9 2.05085 -0.00029 0.00000 0.00009 0.00003 2.05089 A10 2.11441 -0.00096 0.00000 -0.01188 -0.01169 2.10273 A11 2.10023 0.00119 0.00000 0.00007 -0.00121 2.09902 A12 1.30536 0.00461 0.00000 0.05384 0.05381 1.35917 A13 2.03181 0.00135 0.00000 -0.00117 -0.00129 2.03052 A14 1.92927 -0.00872 0.00000 -0.02828 -0.02810 1.90118 A15 1.73282 -0.00105 0.00000 0.01906 0.01914 1.75196 A16 1.92927 -0.00872 0.00000 -0.02828 -0.02810 1.90118 A17 1.73282 -0.00105 0.00000 0.01906 0.01914 1.75196 A18 1.30536 0.00461 0.00000 0.05384 0.05381 1.35917 A19 2.03181 0.00135 0.00000 -0.00117 -0.00129 2.03052 A20 2.11441 -0.00096 0.00000 -0.01188 -0.01169 2.10273 A21 2.10023 0.00119 0.00000 0.00007 -0.00121 2.09902 A22 2.05085 -0.00029 0.00000 0.00009 0.00003 2.05089 A23 2.19142 0.00048 0.00000 -0.00459 -0.00473 2.18669 A24 2.03418 -0.00004 0.00000 0.00211 0.00208 2.03626 A25 1.59544 0.00349 0.00000 -0.02191 -0.02166 1.57377 A26 1.90908 -0.00570 0.00000 -0.02076 -0.02094 1.88814 A27 1.07025 0.01751 0.00000 0.00145 0.00150 1.07174 A28 2.05470 0.00300 0.00000 0.00185 0.00120 2.05590 A29 2.19797 0.00153 0.00000 0.00083 0.00064 2.19861 A30 2.01233 -0.00079 0.00000 -0.01169 -0.01192 2.00040 D1 3.10208 0.00583 0.00000 -0.00716 -0.00708 3.09500 D2 0.08856 0.00442 0.00000 0.01547 0.01553 0.10409 D3 0.17468 -0.01583 0.00000 0.04661 0.04663 0.22130 D4 -2.83885 -0.01725 0.00000 0.06924 0.06924 -2.76961 D5 1.13284 0.00966 0.00000 0.02910 0.02919 1.16203 D6 -1.88068 0.00824 0.00000 0.05173 0.05180 -1.82888 D7 -2.09671 -0.00339 0.00000 0.01205 0.01178 -2.08493 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.90065 0.00494 0.00000 -0.00373 -0.00383 1.89682 D10 2.28583 -0.00833 0.00000 0.01577 0.01561 2.30143 D11 -1.90065 -0.00494 0.00000 0.00372 0.00383 -1.89682 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09671 0.00339 0.00000 -0.01205 -0.01178 2.08493 D15 -2.28583 0.00833 0.00000 -0.01577 -0.01561 -2.30143 D16 -0.09989 -0.00029 0.00000 -0.01290 -0.01278 -0.11267 D17 -2.94330 -0.00676 0.00000 0.03865 0.03869 -2.90461 D18 1.73447 -0.00787 0.00000 -0.01495 -0.01481 1.71967 D19 -3.11231 -0.00174 0.00000 0.00980 0.00988 -3.10244 D20 0.32746 -0.00821 0.00000 0.06134 0.06134 0.38880 D21 -1.27795 -0.00931 0.00000 0.00775 0.00784 -1.27010 D22 -2.06070 -0.00120 0.00000 -0.00536 -0.00478 -2.06548 D23 2.07817 0.00163 0.00000 -0.00219 -0.00132 2.07685 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14432 0.00283 0.00000 0.00318 0.00346 -2.14086 D27 2.06070 0.00120 0.00000 0.00536 0.00478 2.06548 D28 2.14432 -0.00283 0.00000 -0.00318 -0.00346 2.14086 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07817 -0.00163 0.00000 0.00219 0.00132 -2.07685 D31 1.27795 0.00931 0.00000 -0.00775 -0.00784 1.27010 D32 -1.73447 0.00787 0.00000 0.01495 0.01481 -1.71967 D33 3.11231 0.00174 0.00000 -0.00980 -0.00988 3.10244 D34 0.09989 0.00029 0.00000 0.01290 0.01278 0.11267 D35 -0.32746 0.00821 0.00000 -0.06134 -0.06134 -0.38880 D36 2.94330 0.00676 0.00000 -0.03865 -0.03869 2.90461 D37 1.88068 -0.00824 0.00000 -0.05173 -0.05180 1.82888 D38 -0.08856 -0.00442 0.00000 -0.01547 -0.01553 -0.10409 D39 2.83885 0.01725 0.00000 -0.06924 -0.06924 2.76961 D40 -1.13284 -0.00966 0.00000 -0.02910 -0.02919 -1.16203 D41 -3.10208 -0.00583 0.00000 0.00716 0.00708 -3.09500 D42 -0.17468 0.01583 0.00000 -0.04661 -0.04663 -0.22130 Item Value Threshold Converged? Maximum Force 0.017508 0.000450 NO RMS Force 0.006404 0.000300 NO Maximum Displacement 0.147029 0.001800 NO RMS Displacement 0.040309 0.001200 NO Predicted change in Energy= 9.727023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039548 -2.463938 0.423399 2 1 0 0.501932 -2.700090 1.369449 3 1 0 0.257093 -3.150160 -0.359554 4 6 0 -0.512941 -1.189752 0.268177 5 1 0 -0.928342 -0.959041 -0.693335 6 6 0 -0.418326 -0.182260 1.165976 7 1 0 0.024436 -0.352152 2.133278 8 1 0 -1.046359 0.686294 1.074419 9 6 0 1.978685 0.582992 -0.995179 10 1 0 2.926562 0.574359 -0.483291 11 1 0 1.630781 1.540978 -1.339302 12 6 0 1.473377 -0.555614 -1.522696 13 1 0 0.509455 -0.500020 -1.989659 14 6 0 2.019857 -1.831719 -1.362056 15 1 0 2.968942 -1.912490 -0.854818 16 1 0 1.501685 -2.752821 -1.481683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079156 0.000000 3 H 1.063598 1.803318 0.000000 4 C 1.397458 2.126943 2.197771 0.000000 5 H 2.109175 3.054834 2.513497 1.072516 0.000000 6 C 2.442770 2.688447 3.404683 1.352788 2.078591 7 H 2.717270 2.514806 3.754622 2.113989 3.043984 8 H 3.395141 3.735217 4.298097 2.110476 2.417852 9 C 3.880257 4.307075 4.159846 3.308609 3.304509 10 H 4.288144 4.475879 4.584039 3.937890 4.154001 11 H 4.656015 5.157352 4.985348 3.825757 3.635447 12 C 3.079748 3.729207 3.092558 2.748603 2.572712 13 H 3.146527 4.015466 3.121565 2.572712 1.989578 14 C 2.740286 3.243344 2.418808 3.079748 3.146527 15 H 3.243344 3.413769 3.021794 3.729207 4.015466 16 H 2.418808 3.021794 1.722225 3.092558 3.121565 6 7 8 9 10 6 C 0.000000 7 H 1.077300 0.000000 8 H 1.075729 1.829250 0.000000 9 C 3.316906 3.805369 3.666715 0.000000 10 H 3.805369 4.015868 4.268852 1.077300 0.000000 11 H 3.666715 4.268852 3.704539 1.075729 1.829250 12 C 3.308609 3.937890 3.825757 1.352788 2.113989 13 H 3.304509 4.154001 3.635447 2.078591 3.043984 14 C 3.880257 4.288144 4.656015 2.442770 2.717270 15 H 4.307075 4.475879 5.157352 2.688447 2.514806 16 H 4.159846 4.584039 4.985348 3.404683 3.754622 11 12 13 14 15 11 H 0.000000 12 C 2.110476 0.000000 13 H 2.417852 1.072516 0.000000 14 C 3.395141 1.397458 2.109175 0.000000 15 H 3.735217 2.126943 3.054834 1.079156 0.000000 16 H 4.298097 2.197771 2.513497 1.063598 1.803318 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 -0.182440 1.226328 1.370143 2 1 0 -1.205965 1.286149 1.706884 3 1 0 0.167768 2.092055 0.861113 4 6 0 0.432637 -0.028483 1.374301 5 1 0 1.434699 -0.074667 0.994789 6 6 0 -0.182440 -1.199368 1.658453 7 1 0 -1.201417 -1.210568 2.007934 8 1 0 0.398373 -2.083836 1.852270 9 6 0 -0.182440 -1.199368 -1.658453 10 1 0 -1.201417 -1.210568 -2.007934 11 1 0 0.398373 -2.083836 -1.852270 12 6 0 0.432637 -0.028483 -1.374301 13 1 0 1.434699 -0.074667 -0.994789 14 6 0 -0.182440 1.226328 -1.370143 15 1 0 -1.205965 1.286149 -1.706884 16 1 0 0.167768 2.092055 -0.861113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546658 2.5626901 1.8354035 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1707877184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002730 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.510691243 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.042691270 0.024423840 0.000612348 2 1 -0.003423725 -0.001871115 -0.001413633 3 1 -0.027747779 -0.008122671 0.001280690 4 6 -0.001178305 -0.013502632 -0.005289910 5 1 -0.009293796 -0.002132107 0.003807018 6 6 -0.011630151 -0.004291749 0.006456287 7 1 0.002267500 0.002534966 -0.003155154 8 1 0.009957978 0.003485997 -0.003778972 9 6 0.008028504 0.001984328 -0.011268040 10 1 -0.003917435 0.000560410 0.002421209 11 1 -0.005164160 -0.001341785 0.009855211 12 6 -0.000426639 -0.013262660 -0.005967616 13 1 0.004709560 0.002338501 -0.008818468 14 6 -0.009466893 0.007772210 0.047638368 15 1 -0.000554989 -0.000955264 -0.004000098 16 1 0.005149060 0.002379731 -0.028379240 ------------------------------------------------------------------- Cartesian Forces: Max 0.047638368 RMS 0.012802683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015932715 RMS 0.005833082 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00943 -0.00006 0.00513 0.01712 0.01869 Eigenvalues --- 0.01869 0.03069 0.03278 0.03597 0.04756 Eigenvalues --- 0.05092 0.05226 0.05714 0.06332 0.06533 Eigenvalues --- 0.07434 0.08353 0.08468 0.08877 0.09575 Eigenvalues --- 0.09829 0.10976 0.11543 0.12302 0.15801 Eigenvalues --- 0.15842 0.17347 0.21896 0.34384 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34442 0.34446 Eigenvalues --- 0.34598 0.34938 0.37072 0.39566 0.41200 Eigenvalues --- 0.42389 0.467601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D39 D4 D42 1 0.50933 -0.43142 -0.29096 0.29096 -0.24871 D3 D35 D20 D15 D10 1 0.24871 -0.16223 0.16223 -0.14555 0.14555 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00105 0.00800 -0.02512 -0.00943 2 R2 0.00072 -0.01561 -0.03095 -0.00006 3 R3 0.03496 -0.03911 0.00000 0.00513 4 R4 -0.50699 0.50933 0.00000 0.01712 5 R5 -0.00132 -0.00502 0.00000 0.01869 6 R6 -0.03305 0.04466 -0.00490 0.01869 7 R7 -0.00310 0.00331 0.00000 0.03069 8 R8 -0.00393 0.00417 0.00000 0.03278 9 R9 0.53611 -0.43142 0.01404 0.03597 10 R10 -0.00310 0.00331 0.00000 0.04756 11 R11 -0.00393 0.00417 0.00371 0.05092 12 R12 -0.03305 0.04466 0.00466 0.05226 13 R13 -0.00132 -0.00502 0.00000 0.05714 14 R14 0.03496 -0.03911 0.01733 0.06332 15 R15 0.00105 0.00800 0.00000 0.06533 16 R16 0.00072 -0.01561 0.00697 0.07434 17 A1 0.01540 -0.05533 -0.00008 0.08353 18 A2 -0.02522 -0.02456 0.00000 0.08468 19 A3 0.10122 0.00775 0.00161 0.08877 20 A4 -0.00935 0.01892 0.00000 0.09575 21 A5 -0.19570 -0.11163 0.00460 0.09829 22 A6 0.04085 -0.09333 0.00000 0.10976 23 A7 -0.02238 0.00428 0.02307 0.11543 24 A8 0.02076 -0.00088 0.00000 0.12302 25 A9 0.00034 -0.00858 0.00000 0.15801 26 A10 0.02989 -0.01994 0.00155 0.15842 27 A11 0.01551 0.00895 0.00000 0.17347 28 A12 -0.16825 0.09330 0.00426 0.21896 29 A13 0.00157 -0.02029 -0.00375 0.34384 30 A14 0.10606 -0.01505 0.00000 0.34436 31 A15 -0.07417 0.01801 0.00000 0.34436 32 A16 0.10606 -0.01505 0.00000 0.34441 33 A17 -0.07417 0.01801 0.00000 0.34441 34 A18 -0.16825 0.09330 0.00048 0.34442 35 A19 0.00157 -0.02029 -0.00084 0.34446 36 A20 0.02989 -0.01994 0.00000 0.34598 37 A21 0.01551 0.00895 0.00025 0.34938 38 A22 0.00034 -0.00858 -0.00952 0.37072 39 A23 0.02076 -0.00088 0.00000 0.39566 40 A24 -0.02238 0.00428 0.00000 0.41200 41 A25 0.04085 -0.09333 -0.00783 0.42389 42 A26 0.10122 0.00775 -0.00748 0.46760 43 A27 -0.19570 -0.11163 0.000001000.00000 44 A28 -0.02522 -0.02456 0.000001000.00000 45 A29 -0.00935 0.01892 0.000001000.00000 46 A30 0.01540 -0.05533 0.000001000.00000 47 D1 -0.05872 -0.04355 0.000001000.00000 48 D2 -0.04818 -0.00130 0.000001000.00000 49 D3 0.02834 0.24871 0.000001000.00000 50 D4 0.03888 0.29096 0.000001000.00000 51 D5 -0.19292 0.00525 0.000001000.00000 52 D6 -0.18238 0.04750 0.000001000.00000 53 D7 -0.00763 0.06017 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06107 -0.08539 0.000001000.00000 56 D10 0.05345 0.14555 0.000001000.00000 57 D11 0.06107 0.08539 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00763 -0.06017 0.000001000.00000 61 D15 -0.05345 -0.14555 0.000001000.00000 62 D16 0.05230 0.01292 0.000001000.00000 63 D17 -0.10386 0.12067 0.000001000.00000 64 D18 0.08079 0.04820 0.000001000.00000 65 D19 0.06466 0.05448 0.000001000.00000 66 D20 -0.09149 0.16223 0.000001000.00000 67 D21 0.09315 0.08976 0.000001000.00000 68 D22 0.02068 -0.00532 0.000001000.00000 69 D23 0.01142 0.01502 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00927 0.02035 0.000001000.00000 73 D27 -0.02068 0.00532 0.000001000.00000 74 D28 0.00927 -0.02035 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01142 -0.01502 0.000001000.00000 77 D31 -0.09315 -0.08976 0.000001000.00000 78 D32 -0.08079 -0.04820 0.000001000.00000 79 D33 -0.06466 -0.05448 0.000001000.00000 80 D34 -0.05230 -0.01292 0.000001000.00000 81 D35 0.09149 -0.16223 0.000001000.00000 82 D36 0.10386 -0.12067 0.000001000.00000 83 D37 0.18238 -0.04750 0.000001000.00000 84 D38 0.04818 0.00130 0.000001000.00000 85 D39 -0.03888 -0.29096 0.000001000.00000 86 D40 0.19292 -0.00525 0.000001000.00000 87 D41 0.05872 0.04355 0.000001000.00000 88 D42 -0.02834 -0.24871 0.000001000.00000 RFO step: Lambda0=2.083990535D-02 Lambda=-3.70853148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.04338519 RMS(Int)= 0.00491958 Iteration 2 RMS(Cart)= 0.00676035 RMS(Int)= 0.00021811 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00021804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021804 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03931 -0.00230 0.00000 -0.00108 -0.00108 2.03823 R2 2.00991 -0.00138 0.00000 0.00954 0.00954 2.01945 R3 2.64081 -0.00854 0.00000 -0.02525 -0.02525 2.61556 R4 5.17839 0.00268 0.00000 0.11834 0.11847 5.29686 R5 2.02676 -0.00027 0.00000 0.00326 0.00326 2.03002 R6 2.55640 0.00205 0.00000 0.01811 0.01813 2.57453 R7 2.03580 -0.00230 0.00000 -0.00170 -0.00170 2.03410 R8 2.03283 -0.00268 0.00000 -0.00224 -0.00224 2.03060 R9 6.26804 -0.00496 0.00000 -0.24729 -0.24741 6.02063 R10 2.03580 -0.00230 0.00000 -0.00170 -0.00170 2.03410 R11 2.03283 -0.00268 0.00000 -0.00224 -0.00224 2.03060 R12 2.55640 0.00205 0.00000 0.01811 0.01813 2.57453 R13 2.02676 -0.00027 0.00000 0.00326 0.00326 2.03002 R14 2.64081 -0.00854 0.00000 -0.02525 -0.02525 2.61556 R15 2.03931 -0.00230 0.00000 -0.00108 -0.00108 2.03823 R16 2.00991 -0.00138 0.00000 0.00954 0.00954 2.01945 A1 2.00040 0.00000 0.00000 -0.00546 -0.00527 1.99513 A2 2.05590 0.00327 0.00000 0.01060 0.01017 2.06607 A3 1.88814 -0.00468 0.00000 -0.02080 -0.02079 1.86734 A4 2.19861 0.00104 0.00000 -0.00835 -0.00822 2.19039 A5 1.07174 0.01593 0.00000 0.02409 0.02401 1.09575 A6 1.57377 0.00266 0.00000 -0.02089 -0.02061 1.55316 A7 2.03626 -0.00011 0.00000 0.00180 0.00181 2.03807 A8 2.18669 0.00088 0.00000 -0.00149 -0.00151 2.18518 A9 2.05089 -0.00056 0.00000 -0.00088 -0.00087 2.05002 A10 2.10273 -0.00044 0.00000 -0.00686 -0.00616 2.09657 A11 2.09902 0.00125 0.00000 0.00533 0.00502 2.10404 A12 1.35917 0.00450 0.00000 0.05257 0.05247 1.41164 A13 2.03052 0.00132 0.00000 -0.00067 -0.00107 2.02944 A14 1.90118 -0.00806 0.00000 -0.04185 -0.04196 1.85922 A15 1.75196 -0.00241 0.00000 -0.00198 -0.00224 1.74972 A16 1.90118 -0.00806 0.00000 -0.04185 -0.04196 1.85922 A17 1.75196 -0.00241 0.00000 -0.00198 -0.00224 1.74972 A18 1.35917 0.00450 0.00000 0.05257 0.05247 1.41164 A19 2.03052 0.00132 0.00000 -0.00067 -0.00107 2.02944 A20 2.10273 -0.00044 0.00000 -0.00686 -0.00616 2.09657 A21 2.09902 0.00125 0.00000 0.00533 0.00502 2.10404 A22 2.05089 -0.00056 0.00000 -0.00088 -0.00087 2.05002 A23 2.18669 0.00088 0.00000 -0.00149 -0.00151 2.18518 A24 2.03626 -0.00011 0.00000 0.00180 0.00181 2.03807 A25 1.57377 0.00266 0.00000 -0.02089 -0.02061 1.55316 A26 1.88814 -0.00468 0.00000 -0.02080 -0.02079 1.86734 A27 1.07174 0.01593 0.00000 0.02409 0.02401 1.09575 A28 2.05590 0.00327 0.00000 0.01060 0.01017 2.06607 A29 2.19861 0.00104 0.00000 -0.00835 -0.00822 2.19039 A30 2.00040 0.00000 0.00000 -0.00546 -0.00527 1.99513 D1 3.09500 0.00578 0.00000 0.01198 0.01193 3.10693 D2 0.10409 0.00416 0.00000 0.01659 0.01652 0.12062 D3 0.22130 -0.01425 0.00000 0.02749 0.02747 0.24877 D4 -2.76961 -0.01587 0.00000 0.03210 0.03207 -2.73754 D5 1.16203 0.00898 0.00000 0.04551 0.04557 1.20760 D6 -1.82888 0.00736 0.00000 0.05012 0.05017 -1.77871 D7 -2.08493 -0.00362 0.00000 0.00051 0.00015 -2.08478 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.89682 0.00476 0.00000 0.00728 0.00706 1.90388 D10 2.30143 -0.00838 0.00000 -0.00677 -0.00691 2.29453 D11 -1.89682 -0.00476 0.00000 -0.00728 -0.00706 -1.90388 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.08493 0.00362 0.00000 -0.00051 -0.00015 2.08478 D15 -2.30143 0.00838 0.00000 0.00677 0.00691 -2.29453 D16 -0.11267 0.00040 0.00000 0.00585 0.00588 -0.10678 D17 -2.90461 -0.00693 0.00000 0.01328 0.01334 -2.89127 D18 1.71967 -0.00645 0.00000 -0.01333 -0.01336 1.70630 D19 -3.10244 -0.00126 0.00000 0.01029 0.01030 -3.09214 D20 0.38880 -0.00859 0.00000 0.01772 0.01775 0.40656 D21 -1.27010 -0.00812 0.00000 -0.00889 -0.00895 -1.27905 D22 -2.06548 -0.00124 0.00000 -0.00960 -0.00892 -2.07440 D23 2.07685 0.00204 0.00000 0.01051 0.01082 2.08766 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14086 0.00328 0.00000 0.02011 0.01974 -2.12112 D27 2.06548 0.00124 0.00000 0.00960 0.00892 2.07440 D28 2.14086 -0.00328 0.00000 -0.02011 -0.01974 2.12112 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07685 -0.00204 0.00000 -0.01051 -0.01082 -2.08766 D31 1.27010 0.00812 0.00000 0.00889 0.00895 1.27905 D32 -1.71967 0.00645 0.00000 0.01333 0.01336 -1.70630 D33 3.10244 0.00126 0.00000 -0.01029 -0.01030 3.09214 D34 0.11267 -0.00040 0.00000 -0.00585 -0.00588 0.10678 D35 -0.38880 0.00859 0.00000 -0.01772 -0.01775 -0.40656 D36 2.90461 0.00693 0.00000 -0.01328 -0.01334 2.89127 D37 1.82888 -0.00736 0.00000 -0.05012 -0.05017 1.77871 D38 -0.10409 -0.00416 0.00000 -0.01659 -0.01652 -0.12062 D39 2.76961 0.01587 0.00000 -0.03210 -0.03207 2.73754 D40 -1.16203 -0.00898 0.00000 -0.04551 -0.04557 -1.20760 D41 -3.09500 -0.00578 0.00000 -0.01198 -0.01193 -3.10693 D42 -0.22130 0.01425 0.00000 -0.02749 -0.02747 -0.24877 Item Value Threshold Converged? Maximum Force 0.015933 0.000450 NO RMS Force 0.005833 0.000300 NO Maximum Displacement 0.167265 0.001800 NO RMS Displacement 0.048039 0.001200 NO Predicted change in Energy=-4.313008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013841 -2.467565 0.441711 2 1 0 0.495725 -2.694253 1.379657 3 1 0 0.213108 -3.171935 -0.336851 4 6 0 -0.516870 -1.201694 0.263854 5 1 0 -0.961580 -0.993279 -0.691545 6 6 0 -0.368746 -0.159402 1.128590 7 1 0 0.112949 -0.310455 2.079270 8 1 0 -0.989235 0.713711 1.043056 9 6 0 1.933650 0.575644 -0.947260 10 1 0 2.857860 0.565865 -0.395553 11 1 0 1.589561 1.536999 -1.281999 12 6 0 1.473463 -0.566275 -1.530638 13 1 0 0.524036 -0.518992 -2.030983 14 6 0 2.039455 -1.820882 -1.384591 15 1 0 2.976885 -1.902136 -0.857367 16 1 0 1.532282 -2.750785 -1.526224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078584 0.000000 3 H 1.068646 1.804011 0.000000 4 C 1.384094 2.120871 2.185307 0.000000 5 H 2.099817 3.050726 2.500448 1.074240 0.000000 6 C 2.438399 2.689947 3.400210 1.362380 2.087988 7 H 2.710083 2.513656 3.746431 2.118186 3.049308 8 H 3.389438 3.732643 4.295116 2.121099 2.433807 9 C 3.856945 4.263144 4.168598 3.260487 3.302918 10 H 4.241598 4.399934 4.579226 3.866249 4.136020 11 H 4.635795 5.117067 4.996197 3.785122 3.641327 12 C 3.104120 3.735516 3.130988 2.754158 2.610717 13 H 3.189271 4.045371 3.163047 2.610717 2.055747 14 C 2.802979 3.284349 2.501729 3.104120 3.189271 15 H 3.284349 3.433349 3.085741 3.735516 4.045371 16 H 2.501729 3.085741 1.825430 3.130988 3.163047 6 7 8 9 10 6 C 0.000000 7 H 1.076402 0.000000 8 H 1.074546 1.826873 0.000000 9 C 3.185980 3.641429 3.538881 0.000000 10 H 3.641429 3.798318 4.109939 1.076402 0.000000 11 H 3.538881 4.109939 3.568455 1.074546 1.826873 12 C 3.260487 3.866249 3.785122 1.362380 2.118186 13 H 3.302918 4.136020 3.641327 2.087988 3.049308 14 C 3.856945 4.241598 4.635795 2.438399 2.710083 15 H 4.263144 4.399934 5.117067 2.689947 2.513656 16 H 4.168598 4.579226 4.996197 3.400210 3.746431 11 12 13 14 15 11 H 0.000000 12 C 2.121099 0.000000 13 H 2.433807 1.074240 0.000000 14 C 3.389438 1.384094 2.099817 0.000000 15 H 3.732643 2.120871 3.050726 1.078584 0.000000 16 H 4.295116 2.185307 2.500448 1.068646 1.804011 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 -0.183652 1.222292 1.401489 2 1 0 -1.213901 1.273178 1.716675 3 1 0 0.170984 2.103959 0.912715 4 6 0 0.436460 -0.014874 1.377079 5 1 0 1.452039 -0.040307 1.027874 6 6 0 -0.183652 -1.208576 1.592990 7 1 0 -1.215283 -1.233845 1.899159 8 1 0 0.391229 -2.096038 1.784228 9 6 0 -0.183652 -1.208576 -1.592990 10 1 0 -1.215283 -1.233845 -1.899159 11 1 0 0.391229 -2.096038 -1.784228 12 6 0 0.436460 -0.014874 -1.377079 13 1 0 1.452039 -0.040307 -1.027874 14 6 0 -0.183652 1.222292 -1.401489 15 1 0 -1.213901 1.273178 -1.716675 16 1 0 0.170984 2.103959 -0.912715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5211427 2.6088866 1.8576796 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4605036616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001567 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.515153129 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0022 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 0.040899603 0.018710498 -0.002116568 2 1 -0.003213849 -0.001332941 -0.000741937 3 1 -0.025617586 -0.005322901 0.002403675 4 6 -0.002839386 -0.011318024 -0.004707695 5 1 -0.007520707 -0.001283042 0.004131849 6 6 -0.006686790 -0.003052783 0.003085477 7 1 0.001960311 0.002159394 -0.002608180 8 1 0.008564214 0.003210314 -0.004446745 9 6 0.004221096 0.000429588 -0.006749120 10 1 -0.003263438 0.000491699 0.002101574 11 1 -0.005639077 -0.001324124 0.008359003 12 6 -0.000532928 -0.010581682 -0.006787207 13 1 0.004653450 0.002603589 -0.006844423 14 6 -0.010051900 0.002444097 0.043821522 15 1 -0.000111236 -0.000342424 -0.003539265 16 1 0.005178223 0.004508742 -0.025361958 ------------------------------------------------------------------- Cartesian Forces: Max 0.043821522 RMS 0.011449629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014407166 RMS 0.005267357 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 3 4 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01274 -0.00097 0.00515 0.01721 0.01873 Eigenvalues --- 0.02040 0.03167 0.03337 0.03865 0.04922 Eigenvalues --- 0.05014 0.05342 0.05826 0.06619 0.06667 Eigenvalues --- 0.07626 0.08214 0.08217 0.08494 0.09410 Eigenvalues --- 0.09596 0.11018 0.12161 0.12261 0.15786 Eigenvalues --- 0.15820 0.17327 0.21989 0.34410 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34448 Eigenvalues --- 0.34598 0.34928 0.36224 0.39530 0.41169 Eigenvalues --- 0.42321 0.464071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D39 D4 D42 1 0.53851 -0.52699 0.25053 -0.25053 0.20116 D3 D35 D20 A12 A18 1 -0.20116 0.15779 -0.15779 -0.11367 -0.11367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00049 -0.00590 0.01423 -0.01274 2 R2 0.00017 0.01586 -0.03282 -0.00097 3 R3 0.03268 0.05129 0.00000 0.00515 4 R4 -0.51692 -0.52699 0.00000 0.01721 5 R5 -0.00188 0.00554 0.00000 0.01873 6 R6 -0.03776 -0.04998 0.00251 0.02040 7 R7 -0.00384 -0.00193 0.00000 0.03167 8 R8 -0.00478 -0.00280 0.00000 0.03337 9 R9 0.55522 0.53851 0.01257 0.03865 10 R10 -0.00384 -0.00193 -0.00694 0.04922 11 R11 -0.00478 -0.00280 0.00000 0.05014 12 R12 -0.03776 -0.04998 0.00360 0.05342 13 R13 -0.00188 0.00554 0.00000 0.05826 14 R14 0.03268 0.05129 0.00000 0.06619 15 R15 0.00049 -0.00590 0.01698 0.06667 16 R16 0.00017 0.01586 0.00419 0.07626 17 A1 0.00937 0.04676 0.00049 0.08214 18 A2 -0.02391 0.01508 0.00000 0.08217 19 A3 0.09366 0.00714 0.00072 0.08494 20 A4 -0.00545 -0.00767 0.00000 0.09410 21 A5 -0.19644 0.06812 0.00522 0.09596 22 A6 0.04774 0.09661 0.00000 0.11018 23 A7 -0.01915 -0.00656 0.02056 0.12161 24 A8 0.01404 -0.00102 0.00000 0.12261 25 A9 0.00338 0.01378 0.00000 0.15786 26 A10 0.02727 0.02011 0.00085 0.15820 27 A11 0.01818 -0.00322 0.00000 0.17327 28 A12 -0.16436 -0.11367 0.00335 0.21989 29 A13 0.00387 0.01210 -0.00275 0.34410 30 A14 0.09495 0.03418 0.00000 0.34436 31 A15 -0.07030 -0.00597 0.00000 0.34436 32 A16 0.09495 0.03418 0.00000 0.34441 33 A17 -0.07030 -0.00597 0.00000 0.34441 34 A18 -0.16436 -0.11367 -0.00040 0.34444 35 A19 0.00387 0.01210 -0.00127 0.34448 36 A20 0.02727 0.02011 0.00000 0.34598 37 A21 0.01818 -0.00322 0.00109 0.34928 38 A22 0.00338 0.01378 -0.00914 0.36224 39 A23 0.01404 -0.00102 0.00000 0.39530 40 A24 -0.01915 -0.00656 0.00000 0.41169 41 A25 0.04774 0.09661 -0.00591 0.42321 42 A26 0.09366 0.00714 -0.00627 0.46407 43 A27 -0.19644 0.06812 0.000001000.00000 44 A28 -0.02391 0.01508 0.000001000.00000 45 A29 -0.00545 -0.00767 0.000001000.00000 46 A30 0.00937 0.04676 0.000001000.00000 47 D1 -0.05358 0.04440 0.000001000.00000 48 D2 -0.04017 -0.00496 0.000001000.00000 49 D3 0.03300 -0.20116 0.000001000.00000 50 D4 0.04640 -0.25053 0.000001000.00000 51 D5 -0.18415 -0.02084 0.000001000.00000 52 D6 -0.17075 -0.07021 0.000001000.00000 53 D7 -0.00527 -0.04996 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.05901 0.05979 0.000001000.00000 56 D10 0.05374 -0.10975 0.000001000.00000 57 D11 0.05901 -0.05979 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00527 0.04996 0.000001000.00000 61 D15 -0.05374 0.10975 0.000001000.00000 62 D16 0.04706 -0.01332 0.000001000.00000 63 D17 -0.11368 -0.10976 0.000001000.00000 64 D18 0.06454 -0.03767 0.000001000.00000 65 D19 0.06235 -0.06135 0.000001000.00000 66 D20 -0.09840 -0.15779 0.000001000.00000 67 D21 0.07982 -0.08570 0.000001000.00000 68 D22 0.01457 0.00815 0.000001000.00000 69 D23 0.00509 -0.01607 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00948 -0.02422 0.000001000.00000 73 D27 -0.01457 -0.00815 0.000001000.00000 74 D28 0.00948 0.02422 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00509 0.01607 0.000001000.00000 77 D31 -0.07982 0.08570 0.000001000.00000 78 D32 -0.06454 0.03767 0.000001000.00000 79 D33 -0.06235 0.06135 0.000001000.00000 80 D34 -0.04706 0.01332 0.000001000.00000 81 D35 0.09840 0.15779 0.000001000.00000 82 D36 0.11368 0.10976 0.000001000.00000 83 D37 0.17075 0.07021 0.000001000.00000 84 D38 0.04017 0.00496 0.000001000.00000 85 D39 -0.04640 0.25053 0.000001000.00000 86 D40 0.18415 0.02084 0.000001000.00000 87 D41 0.05358 -0.04440 0.000001000.00000 88 D42 -0.03300 0.20116 0.000001000.00000 RFO step: Lambda0=9.220292297D-03 Lambda=-3.80800265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.04367724 RMS(Int)= 0.00687843 Iteration 2 RMS(Cart)= 0.00954377 RMS(Int)= 0.00025610 Iteration 3 RMS(Cart)= 0.00001962 RMS(Int)= 0.00025590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025590 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 2.03823 -0.00180 0.00000 -0.00185 -0.00185 2.03638 R2 2.01945 -0.00302 0.00000 0.00564 0.00564 2.02509 R3 2.61556 -0.00648 0.00000 -0.02169 -0.02169 2.59387 R4 5.29686 0.00116 0.00000 0.04640 0.04645 5.34331 R5 2.03002 -0.00081 0.00000 0.00171 0.00171 2.03173 R6 2.57453 0.00107 0.00000 0.01070 0.01071 2.58523 R7 2.03410 -0.00173 0.00000 -0.00168 -0.00168 2.03243 R8 2.03060 -0.00198 0.00000 -0.00223 -0.00223 2.02836 R9 6.02063 -0.00883 0.00000 -0.26660 -0.26666 5.75397 R10 2.03410 -0.00173 0.00000 -0.00168 -0.00168 2.03243 R11 2.03060 -0.00198 0.00000 -0.00223 -0.00223 2.02836 R12 2.57453 0.00107 0.00000 0.01070 0.01071 2.58523 R13 2.03002 -0.00081 0.00000 0.00171 0.00171 2.03173 R14 2.61556 -0.00648 0.00000 -0.02169 -0.02169 2.59387 R15 2.03823 -0.00180 0.00000 -0.00185 -0.00185 2.03638 R16 2.01945 -0.00302 0.00000 0.00564 0.00564 2.02509 A1 1.99513 0.00058 0.00000 0.00348 0.00394 1.99907 A2 2.06607 0.00299 0.00000 0.01418 0.01391 2.07999 A3 1.86734 -0.00401 0.00000 -0.02326 -0.02322 1.84413 A4 2.19039 0.00049 0.00000 -0.01220 -0.01266 2.17773 A5 1.09575 0.01441 0.00000 0.04473 0.04502 1.14077 A6 1.55316 0.00216 0.00000 -0.01163 -0.01140 1.54176 A7 2.03807 0.00002 0.00000 0.00207 0.00203 2.04011 A8 2.18518 0.00113 0.00000 0.00052 0.00052 2.18570 A9 2.05002 -0.00099 0.00000 -0.00397 -0.00399 2.04603 A10 2.09657 -0.00010 0.00000 -0.00364 -0.00293 2.09364 A11 2.10404 0.00082 0.00000 0.00104 0.00103 2.10507 A12 1.41164 0.00430 0.00000 0.05042 0.05038 1.46203 A13 2.02944 0.00126 0.00000 0.00455 0.00389 2.03334 A14 1.85922 -0.00711 0.00000 -0.04347 -0.04366 1.81555 A15 1.74972 -0.00278 0.00000 -0.01213 -0.01228 1.73744 A16 1.85922 -0.00711 0.00000 -0.04347 -0.04366 1.81555 A17 1.74972 -0.00278 0.00000 -0.01213 -0.01228 1.73744 A18 1.41164 0.00430 0.00000 0.05042 0.05038 1.46203 A19 2.02944 0.00126 0.00000 0.00455 0.00389 2.03334 A20 2.09657 -0.00010 0.00000 -0.00364 -0.00293 2.09364 A21 2.10404 0.00082 0.00000 0.00104 0.00103 2.10507 A22 2.05002 -0.00099 0.00000 -0.00397 -0.00399 2.04603 A23 2.18518 0.00113 0.00000 0.00052 0.00052 2.18570 A24 2.03807 0.00002 0.00000 0.00207 0.00203 2.04011 A25 1.55316 0.00216 0.00000 -0.01163 -0.01140 1.54176 A26 1.86734 -0.00401 0.00000 -0.02326 -0.02322 1.84413 A27 1.09575 0.01441 0.00000 0.04473 0.04502 1.14077 A28 2.06607 0.00299 0.00000 0.01418 0.01391 2.07999 A29 2.19039 0.00049 0.00000 -0.01220 -0.01266 2.17773 A30 1.99513 0.00058 0.00000 0.00348 0.00394 1.99907 D1 3.10693 0.00501 0.00000 0.01177 0.01164 3.11857 D2 0.12062 0.00380 0.00000 0.02284 0.02275 0.14337 D3 0.24877 -0.01299 0.00000 -0.01310 -0.01308 0.23569 D4 -2.73754 -0.01419 0.00000 -0.00203 -0.00197 -2.73952 D5 1.20760 0.00790 0.00000 0.04270 0.04273 1.25033 D6 -1.77871 0.00669 0.00000 0.05377 0.05384 -1.72487 D7 -2.08478 -0.00329 0.00000 -0.00748 -0.00769 -2.09247 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.90388 0.00451 0.00000 0.02065 0.02015 1.92403 D10 2.29453 -0.00780 0.00000 -0.02813 -0.02784 2.26668 D11 -1.90388 -0.00451 0.00000 -0.02065 -0.02015 -1.92403 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.08478 0.00329 0.00000 0.00748 0.00769 2.09247 D15 -2.29453 0.00780 0.00000 0.02813 0.02784 -2.26668 D16 -0.10678 0.00025 0.00000 -0.00028 -0.00029 -0.10707 D17 -2.89127 -0.00640 0.00000 -0.00753 -0.00758 -2.89885 D18 1.70630 -0.00557 0.00000 -0.02233 -0.02239 1.68391 D19 -3.09214 -0.00105 0.00000 0.01037 0.01037 -3.08177 D20 0.40656 -0.00770 0.00000 0.00312 0.00308 0.40964 D21 -1.27905 -0.00686 0.00000 -0.01168 -0.01173 -1.29078 D22 -2.07440 -0.00111 0.00000 -0.00969 -0.00902 -2.08343 D23 2.08766 0.00156 0.00000 0.00794 0.00797 2.09563 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12112 0.00268 0.00000 0.01763 0.01700 -2.10412 D27 2.07440 0.00111 0.00000 0.00969 0.00902 2.08343 D28 2.12112 -0.00268 0.00000 -0.01763 -0.01700 2.10412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08766 -0.00156 0.00000 -0.00794 -0.00797 -2.09563 D31 1.27905 0.00686 0.00000 0.01168 0.01173 1.29078 D32 -1.70630 0.00557 0.00000 0.02233 0.02239 -1.68391 D33 3.09214 0.00105 0.00000 -0.01037 -0.01037 3.08177 D34 0.10678 -0.00025 0.00000 0.00028 0.00029 0.10707 D35 -0.40656 0.00770 0.00000 -0.00312 -0.00308 -0.40964 D36 2.89127 0.00640 0.00000 0.00753 0.00758 2.89885 D37 1.77871 -0.00669 0.00000 -0.05377 -0.05384 1.72487 D38 -0.12062 -0.00380 0.00000 -0.02284 -0.02275 -0.14337 D39 2.73754 0.01419 0.00000 0.00203 0.00197 2.73952 D40 -1.20760 -0.00790 0.00000 -0.04270 -0.04273 -1.25033 D41 -3.10693 -0.00501 0.00000 -0.01177 -0.01164 -3.11857 D42 -0.24877 0.01299 0.00000 0.01310 0.01308 -0.23569 Item Value Threshold Converged? Maximum Force 0.014407 0.000450 NO RMS Force 0.005267 0.000300 NO Maximum Displacement 0.172907 0.001800 NO RMS Displacement 0.050911 0.001200 NO Predicted change in Energy=-8.688608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006838 -2.465731 0.453457 2 1 0 0.510509 -2.688253 1.379756 3 1 0 0.158389 -3.190860 -0.320889 4 6 0 -0.513572 -1.210479 0.259568 5 1 0 -0.989052 -1.021955 -0.686113 6 6 0 -0.316434 -0.138130 1.085858 7 1 0 0.204448 -0.266967 2.017959 8 1 0 -0.925385 0.741097 0.995032 9 6 0 1.883988 0.564361 -0.898052 10 1 0 2.781551 0.555780 -0.305568 11 1 0 1.532364 1.525740 -1.220885 12 6 0 1.472209 -0.576513 -1.530821 13 1 0 0.539937 -0.533822 -2.064655 14 6 0 2.050216 -1.813377 -1.388862 15 1 0 2.974320 -1.901674 -0.841626 16 1 0 1.556059 -2.744650 -1.581034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077604 0.000000 3 H 1.071630 1.807981 0.000000 4 C 1.372617 2.118343 2.170339 0.000000 5 H 2.091627 3.048449 2.480757 1.075144 0.000000 6 C 2.433550 2.696913 3.394637 1.368046 2.091278 7 H 2.705787 2.522618 3.744528 2.120780 3.050648 8 H 3.383207 3.737679 4.285616 2.125828 2.436935 9 C 3.812050 4.201708 4.172828 3.199755 3.288719 10 H 4.171891 4.303684 4.573677 3.781122 4.105058 11 H 4.589389 5.056210 4.994409 3.723505 3.624123 12 C 3.107059 3.722334 3.166208 2.747860 2.640030 13 H 3.218285 4.062808 3.200961 2.640030 2.115764 14 C 2.827560 3.286541 2.572360 3.107059 3.218285 15 H 3.286541 3.409341 3.140483 3.722334 4.062808 16 H 2.572360 3.140483 1.934050 3.166208 3.200961 6 7 8 9 10 6 C 0.000000 7 H 1.075514 0.000000 8 H 1.073364 1.827319 0.000000 9 C 3.044872 3.466278 3.392283 0.000000 10 H 3.466278 3.566111 3.932846 1.075514 0.000000 11 H 3.392283 3.932846 3.400954 1.073364 1.827319 12 C 3.199755 3.781122 3.723505 1.368046 2.120780 13 H 3.288719 4.105058 3.624123 2.091278 3.050648 14 C 3.812050 4.171891 4.589389 2.433550 2.705787 15 H 4.201708 4.303684 5.056210 2.696913 2.522618 16 H 4.172828 4.573677 4.994409 3.394637 3.744528 11 12 13 14 15 11 H 0.000000 12 C 2.125828 0.000000 13 H 2.436935 1.075144 0.000000 14 C 3.383207 1.372617 2.091627 0.000000 15 H 3.737679 2.118343 3.048449 1.077604 0.000000 16 H 4.285616 2.170339 2.480757 1.071630 1.807981 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 -0.185407 1.217335 1.413780 2 1 0 -1.221699 1.269401 1.704671 3 1 0 0.196990 2.113200 0.967025 4 6 0 0.437777 -0.005012 1.373930 5 1 0 1.465350 -0.016861 1.057882 6 6 0 -0.185407 -1.213788 1.522436 7 1 0 -1.228166 -1.251991 1.783056 8 1 0 0.385745 -2.104965 1.700477 9 6 0 -0.185407 -1.213788 -1.522436 10 1 0 -1.228166 -1.251991 -1.783056 11 1 0 0.385745 -2.104965 -1.700477 12 6 0 0.437777 -0.005012 -1.373930 13 1 0 1.465350 -0.016861 -1.057882 14 6 0 -0.185407 1.217335 -1.413780 15 1 0 -1.221699 1.269401 -1.704671 16 1 0 0.196990 2.113200 -0.967025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5017708 2.6864306 1.8969694 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3576159845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000334 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.523989129 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0022 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 0.037775827 0.013081022 -0.005360239 2 1 -0.002554251 -0.000753563 -0.000347686 3 1 -0.022984807 -0.003601603 0.004000976 4 6 -0.004653651 -0.010385147 -0.004849084 5 1 -0.006295187 -0.000946993 0.003988367 6 6 -0.000449432 0.000758261 0.000268836 7 1 0.001290382 0.001916862 -0.001885821 8 1 0.006970956 0.002836308 -0.004019800 9 6 0.000020315 0.000908229 -0.000154690 10 1 -0.002472503 0.000715551 0.001506812 11 1 -0.005041420 -0.000998674 0.006810609 12 6 -0.000896435 -0.009185646 -0.008236605 13 1 0.004351752 0.002452070 -0.005610959 14 6 -0.011090361 -0.002519636 0.038697722 15 1 0.000037493 0.000073858 -0.002684414 16 1 0.005991321 0.005649101 -0.022124024 ------------------------------------------------------------------- Cartesian Forces: Max 0.038697722 RMS 0.010172162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013566323 RMS 0.004841917 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01840 0.00090 0.00522 0.01736 0.01881 Eigenvalues --- 0.02050 0.03254 0.03439 0.03927 0.05136 Eigenvalues --- 0.05247 0.05461 0.05853 0.06717 0.06806 Eigenvalues --- 0.07837 0.08030 0.08095 0.08318 0.09200 Eigenvalues --- 0.09463 0.10986 0.12000 0.12201 0.15759 Eigenvalues --- 0.15795 0.17383 0.22083 0.34411 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34448 Eigenvalues --- 0.34598 0.34926 0.36136 0.39460 0.41134 Eigenvalues --- 0.42353 0.463291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D39 D4 D42 1 0.65415 -0.47403 0.21349 -0.21349 0.16221 D3 D35 D20 A12 A18 1 -0.16221 0.15060 -0.15060 -0.12981 -0.12981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00016 -0.00506 0.00357 -0.01840 2 R2 -0.00028 0.01884 -0.03473 0.00090 3 R3 0.03034 0.05019 0.00000 0.00522 4 R4 -0.53091 -0.47403 0.00000 0.01736 5 R5 -0.00242 0.00625 0.00000 0.01881 6 R6 -0.04204 -0.06184 0.00247 0.02050 7 R7 -0.00467 -0.00172 0.00000 0.03254 8 R8 -0.00574 -0.00321 0.00000 0.03439 9 R9 0.56612 0.65415 0.01120 0.03927 10 R10 -0.00467 -0.00172 -0.00623 0.05136 11 R11 -0.00574 -0.00321 0.00000 0.05247 12 R12 -0.04204 -0.06184 0.00290 0.05461 13 R13 -0.00242 0.00625 0.00000 0.05853 14 R14 0.03034 0.05019 0.01495 0.06717 15 R15 -0.00016 -0.00506 0.00000 0.06806 16 R16 -0.00028 0.01884 0.00312 0.07837 17 A1 0.00395 0.03914 0.00000 0.08030 18 A2 -0.02102 0.01199 0.00125 0.08095 19 A3 0.08515 0.02557 -0.00055 0.08318 20 A4 -0.00048 -0.00989 0.00000 0.09200 21 A5 -0.19760 0.02970 0.00500 0.09463 22 A6 0.05528 0.09205 0.00000 0.10986 23 A7 -0.01651 -0.00477 0.01665 0.12000 24 A8 0.00844 -0.00352 0.00000 0.12201 25 A9 0.00572 0.01514 0.00000 0.15759 26 A10 0.02452 0.01948 0.00064 0.15795 27 A11 0.01948 0.00005 0.00000 0.17383 28 A12 -0.15978 -0.12981 0.00285 0.22083 29 A13 0.00617 0.01115 -0.00179 0.34411 30 A14 0.08341 0.04296 0.00000 0.34436 31 A15 -0.06845 -0.00382 0.00000 0.34436 32 A16 0.08341 0.04296 0.00000 0.34441 33 A17 -0.06845 -0.00382 0.00000 0.34441 34 A18 -0.15978 -0.12981 -0.00040 0.34444 35 A19 0.00617 0.01115 -0.00094 0.34448 36 A20 0.02452 0.01948 0.00000 0.34598 37 A21 0.01948 0.00005 0.00132 0.34926 38 A22 0.00572 0.01514 -0.00926 0.36136 39 A23 0.00844 -0.00352 0.00000 0.39460 40 A24 -0.01651 -0.00477 0.00000 0.41134 41 A25 0.05528 0.09205 -0.00502 0.42353 42 A26 0.08515 0.02557 -0.00163 0.46329 43 A27 -0.19760 0.02970 0.000001000.00000 44 A28 -0.02102 0.01199 0.000001000.00000 45 A29 -0.00048 -0.00989 0.000001000.00000 46 A30 0.00395 0.03914 0.000001000.00000 47 D1 -0.04795 0.04215 0.000001000.00000 48 D2 -0.03120 -0.00913 0.000001000.00000 49 D3 0.03612 -0.16221 0.000001000.00000 50 D4 0.05287 -0.21349 0.000001000.00000 51 D5 -0.17503 -0.04197 0.000001000.00000 52 D6 -0.15828 -0.09325 0.000001000.00000 53 D7 -0.00583 -0.04404 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.05407 0.03735 0.000001000.00000 56 D10 0.04824 -0.08140 0.000001000.00000 57 D11 0.05407 -0.03735 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00583 0.04404 0.000001000.00000 61 D15 -0.04824 0.08140 0.000001000.00000 62 D16 0.04243 0.00274 0.000001000.00000 63 D17 -0.12461 -0.10088 0.000001000.00000 64 D18 0.04867 -0.02083 0.000001000.00000 65 D19 0.06114 -0.04698 0.000001000.00000 66 D20 -0.10590 -0.15060 0.000001000.00000 67 D21 0.06737 -0.07055 0.000001000.00000 68 D22 0.00942 0.00849 0.000001000.00000 69 D23 0.00078 -0.01686 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00865 -0.02535 0.000001000.00000 73 D27 -0.00942 -0.00849 0.000001000.00000 74 D28 0.00865 0.02535 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00078 0.01686 0.000001000.00000 77 D31 -0.06737 0.07055 0.000001000.00000 78 D32 -0.04867 0.02083 0.000001000.00000 79 D33 -0.06114 0.04698 0.000001000.00000 80 D34 -0.04243 -0.00274 0.000001000.00000 81 D35 0.10590 0.15060 0.000001000.00000 82 D36 0.12461 0.10088 0.000001000.00000 83 D37 0.15828 0.09325 0.000001000.00000 84 D38 0.03120 0.00913 0.000001000.00000 85 D39 -0.05287 0.21349 0.000001000.00000 86 D40 0.17503 0.04197 0.000001000.00000 87 D41 0.04795 -0.04215 0.000001000.00000 88 D42 -0.03612 0.16221 0.000001000.00000 RFO step: Lambda0=6.687726769D-04 Lambda=-3.78654326D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05007427 RMS(Int)= 0.00482418 Iteration 2 RMS(Cart)= 0.00651612 RMS(Int)= 0.00071116 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00071113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071113 ClnCor: largest displacement from symmetrization is 9.55D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03638 -0.00134 0.00000 -0.00338 -0.00338 2.03300 R2 2.02509 -0.00370 0.00000 0.00580 0.00580 2.03089 R3 2.59387 -0.00358 0.00000 -0.01317 -0.01316 2.58071 R4 5.34331 -0.00001 0.00000 -0.05818 -0.05838 5.28493 R5 2.03173 -0.00089 0.00000 0.00205 0.00205 2.03378 R6 2.58523 0.00341 0.00000 0.01039 0.01038 2.59561 R7 2.03243 -0.00124 0.00000 -0.00224 -0.00224 2.03019 R8 2.02836 -0.00129 0.00000 -0.00255 -0.00255 2.02581 R9 5.75397 -0.01259 0.00000 -0.24437 -0.24417 5.50980 R10 2.03243 -0.00124 0.00000 -0.00224 -0.00224 2.03019 R11 2.02836 -0.00129 0.00000 -0.00255 -0.00255 2.02581 R12 2.58523 0.00341 0.00000 0.01039 0.01038 2.59561 R13 2.03173 -0.00089 0.00000 0.00205 0.00205 2.03378 R14 2.59387 -0.00358 0.00000 -0.01317 -0.01316 2.58071 R15 2.03638 -0.00134 0.00000 -0.00338 -0.00338 2.03300 R16 2.02509 -0.00370 0.00000 0.00580 0.00580 2.03089 A1 1.99907 0.00072 0.00000 0.01426 0.01492 2.01399 A2 2.07999 0.00247 0.00000 0.01862 0.01819 2.09817 A3 1.84413 -0.00389 0.00000 -0.03211 -0.03216 1.81197 A4 2.17773 0.00010 0.00000 -0.01507 -0.01833 2.15940 A5 1.14077 0.01357 0.00000 0.08234 0.08385 1.22462 A6 1.54176 0.00172 0.00000 0.00581 0.00610 1.54786 A7 2.04011 -0.00017 0.00000 0.00018 0.00014 2.04025 A8 2.18570 0.00124 0.00000 0.00215 0.00220 2.18790 A9 2.04603 -0.00093 0.00000 -0.00276 -0.00280 2.04323 A10 2.09364 0.00008 0.00000 0.00007 0.00067 2.09431 A11 2.10507 0.00065 0.00000 0.00026 0.00036 2.10544 A12 1.46203 0.00436 0.00000 0.04267 0.04260 1.50463 A13 2.03334 0.00081 0.00000 0.00631 0.00546 2.03879 A14 1.81555 -0.00629 0.00000 -0.04555 -0.04579 1.76976 A15 1.73744 -0.00254 0.00000 -0.01686 -0.01691 1.72053 A16 1.81555 -0.00629 0.00000 -0.04555 -0.04579 1.76976 A17 1.73744 -0.00254 0.00000 -0.01686 -0.01691 1.72053 A18 1.46203 0.00436 0.00000 0.04267 0.04260 1.50463 A19 2.03334 0.00081 0.00000 0.00631 0.00546 2.03879 A20 2.09364 0.00008 0.00000 0.00007 0.00067 2.09431 A21 2.10507 0.00065 0.00000 0.00026 0.00036 2.10544 A22 2.04603 -0.00093 0.00000 -0.00276 -0.00280 2.04323 A23 2.18570 0.00124 0.00000 0.00215 0.00220 2.18790 A24 2.04011 -0.00017 0.00000 0.00018 0.00014 2.04025 A25 1.54176 0.00172 0.00000 0.00581 0.00610 1.54786 A26 1.84413 -0.00389 0.00000 -0.03211 -0.03216 1.81197 A27 1.14077 0.01357 0.00000 0.08234 0.08385 1.22462 A28 2.07999 0.00247 0.00000 0.01862 0.01819 2.09817 A29 2.17773 0.00010 0.00000 -0.01507 -0.01833 2.15940 A30 1.99907 0.00072 0.00000 0.01426 0.01492 2.01399 D1 3.11857 0.00419 0.00000 0.02192 0.02177 3.14035 D2 0.14337 0.00329 0.00000 0.02535 0.02534 0.16871 D3 0.23569 -0.01174 0.00000 -0.06618 -0.06601 0.16968 D4 -2.73952 -0.01263 0.00000 -0.06275 -0.06244 -2.80196 D5 1.25033 0.00734 0.00000 0.05302 0.05298 1.30331 D6 -1.72487 0.00644 0.00000 0.05645 0.05654 -1.66833 D7 -2.09247 -0.00261 0.00000 -0.01716 -0.01672 -2.10920 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.92403 0.00405 0.00000 0.03885 0.03736 1.96139 D10 2.26668 -0.00666 0.00000 -0.05602 -0.05408 2.21260 D11 -1.92403 -0.00405 0.00000 -0.03885 -0.03736 -1.96139 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09247 0.00261 0.00000 0.01716 0.01672 2.10920 D15 -2.26668 0.00666 0.00000 0.05602 0.05408 -2.21260 D16 -0.10707 -0.00026 0.00000 -0.00921 -0.00929 -0.11637 D17 -2.89885 -0.00548 0.00000 -0.03240 -0.03255 -2.93140 D18 1.68391 -0.00505 0.00000 -0.03764 -0.03784 1.64607 D19 -3.08177 -0.00123 0.00000 -0.00603 -0.00597 -3.08774 D20 0.40964 -0.00644 0.00000 -0.02921 -0.02923 0.38041 D21 -1.29078 -0.00602 0.00000 -0.03446 -0.03452 -1.32530 D22 -2.08343 -0.00097 0.00000 -0.00899 -0.00837 -2.09179 D23 2.09563 0.00130 0.00000 0.00634 0.00620 2.10184 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.10412 0.00227 0.00000 0.01533 0.01457 -2.08956 D27 2.08343 0.00097 0.00000 0.00899 0.00837 2.09179 D28 2.10412 -0.00227 0.00000 -0.01533 -0.01457 2.08956 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09563 -0.00130 0.00000 -0.00634 -0.00620 -2.10184 D31 1.29078 0.00602 0.00000 0.03446 0.03452 1.32530 D32 -1.68391 0.00505 0.00000 0.03764 0.03784 -1.64607 D33 3.08177 0.00123 0.00000 0.00603 0.00597 3.08774 D34 0.10707 0.00026 0.00000 0.00921 0.00929 0.11637 D35 -0.40964 0.00644 0.00000 0.02921 0.02923 -0.38041 D36 2.89885 0.00548 0.00000 0.03240 0.03255 2.93140 D37 1.72487 -0.00644 0.00000 -0.05645 -0.05654 1.66833 D38 -0.14337 -0.00329 0.00000 -0.02535 -0.02534 -0.16871 D39 2.73952 0.01263 0.00000 0.06275 0.06244 2.80196 D40 -1.25033 -0.00734 0.00000 -0.05302 -0.05298 -1.30331 D41 -3.11857 -0.00419 0.00000 -0.02192 -0.02177 -3.14035 D42 -0.23569 0.01174 0.00000 0.06618 0.06601 -0.16968 Item Value Threshold Converged? Maximum Force 0.013566 0.000450 NO RMS Force 0.004842 0.000300 NO Maximum Displacement 0.163444 0.001800 NO RMS Displacement 0.054615 0.001200 NO Predicted change in Energy=-1.432270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026997 -2.458926 0.454519 2 1 0 0.560542 -2.681833 1.361724 3 1 0 0.082846 -3.212234 -0.309932 4 6 0 -0.504230 -1.216399 0.257215 5 1 0 -1.026014 -1.051508 -0.669511 6 6 0 -0.269321 -0.117048 1.046423 7 1 0 0.290904 -0.219666 1.957357 8 1 0 -0.866310 0.767313 0.942871 9 6 0 1.837726 0.555632 -0.853299 10 1 0 2.704861 0.550996 -0.219077 11 1 0 1.471873 1.513783 -1.165245 12 6 0 1.471552 -0.585625 -1.524159 13 1 0 0.567070 -0.542912 -2.105842 14 6 0 2.048050 -1.813699 -1.367671 15 1 0 2.952973 -1.918043 -0.795302 16 1 0 1.576866 -2.735264 -1.656946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 H 1.074699 1.817678 0.000000 4 C 1.365651 2.121598 2.156310 0.000000 5 H 2.086409 3.049760 2.455118 1.076229 0.000000 6 C 2.433628 2.714076 3.397631 1.373537 2.095288 7 H 2.709696 2.547498 3.760233 2.125135 3.053960 8 H 3.383060 3.756055 4.278692 2.129868 2.435855 9 C 3.751891 4.125374 4.191858 3.139761 3.289025 10 H 4.084644 4.189060 4.587497 3.694430 4.085382 11 H 4.526999 4.981896 4.999620 3.658179 3.614680 12 C 3.084016 3.681351 3.209662 2.734023 2.680542 13 H 3.243183 4.074192 3.253467 2.680542 2.204458 14 C 2.796667 3.227373 2.633769 3.084016 3.243183 15 H 3.227373 3.310568 3.185615 3.681351 4.074192 16 H 2.633769 3.185615 2.067377 3.209662 3.253467 6 7 8 9 10 6 C 0.000000 7 H 1.074329 0.000000 8 H 1.072013 1.828238 0.000000 9 C 2.915663 3.300536 3.253128 0.000000 10 H 3.300536 3.340356 3.761672 1.074329 0.000000 11 H 3.253128 3.761672 3.235501 1.072013 1.828238 12 C 3.139761 3.694430 3.658179 1.373537 2.125135 13 H 3.289025 4.085382 3.614680 2.095288 3.053960 14 C 3.751891 4.084644 4.526999 2.433628 2.709696 15 H 4.125374 4.189060 4.981896 2.714076 2.547498 16 H 4.191858 4.587497 4.999620 3.397631 3.760233 11 12 13 14 15 11 H 0.000000 12 C 2.129868 0.000000 13 H 2.435855 1.076229 0.000000 14 C 3.383060 1.365651 2.086409 0.000000 15 H 3.756055 2.121598 3.049760 1.075815 0.000000 16 H 4.278692 2.156310 2.455118 1.074699 1.817678 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 -0.188636 1.214400 1.398334 2 1 0 -1.231284 1.279520 1.655284 3 1 0 0.253791 2.123394 1.033688 4 6 0 0.437007 0.000896 1.367012 5 1 0 1.480150 -0.002388 1.102229 6 6 0 -0.188636 -1.218500 1.457832 7 1 0 -1.240611 -1.267918 1.670178 8 1 0 0.379543 -2.113381 1.617751 9 6 0 -0.188636 -1.218500 -1.457832 10 1 0 -1.240611 -1.267918 -1.670178 11 1 0 0.379543 -2.113381 -1.617751 12 6 0 0.437007 0.000896 -1.367012 13 1 0 1.480150 -0.002388 -1.102229 14 6 0 -0.188636 1.214400 -1.398334 15 1 0 -1.231284 1.279520 -1.655284 16 1 0 0.253791 2.123394 -1.033688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747946 2.7908637 1.9477359 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4733006732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001153 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.538209527 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.032191837 0.007731517 -0.010811537 2 1 -0.001292259 -0.000229940 -0.000175558 3 1 -0.018444386 -0.001336706 0.006885830 4 6 -0.006649260 -0.006953146 -0.001640892 5 1 -0.004739396 -0.000628253 0.003936441 6 6 0.005561549 0.001422984 -0.005315086 7 1 0.000713430 0.001532859 -0.000922542 8 1 0.005013301 0.002404992 -0.003095810 9 6 -0.005727227 -0.002180987 0.004862922 10 1 -0.001411653 0.000854421 0.000993441 11 1 -0.003940366 -0.000453490 0.004976854 12 6 0.001069130 -0.004489030 -0.008599825 13 1 0.004127351 0.002202480 -0.004057856 14 6 -0.014191684 -0.007076544 0.031008043 15 1 -0.000031160 0.000172670 -0.001312570 16 1 0.007750792 0.007026173 -0.016731854 ------------------------------------------------------------------- Cartesian Forces: Max 0.032191837 RMS 0.008763444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015246921 RMS 0.004318294 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02143 0.00451 0.00534 0.01764 0.01893 Eigenvalues --- 0.02068 0.03296 0.03639 0.04076 0.05321 Eigenvalues --- 0.05422 0.05556 0.05781 0.06863 0.07115 Eigenvalues --- 0.07934 0.07960 0.08074 0.08247 0.08955 Eigenvalues --- 0.09322 0.10755 0.11676 0.12201 0.15755 Eigenvalues --- 0.15789 0.17508 0.22121 0.34414 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34449 Eigenvalues --- 0.34598 0.34933 0.36164 0.39365 0.41090 Eigenvalues --- 0.42424 0.463111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D39 D4 A12 1 0.75562 -0.38909 0.17280 -0.17280 -0.14431 A18 D35 D20 D37 D6 1 -0.14431 0.13637 -0.13637 0.12073 -0.12073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00094 -0.00408 -0.00693 -0.02143 2 R2 -0.00037 0.02023 -0.03232 0.00451 3 R3 0.02881 0.04975 0.00000 0.00534 4 R4 -0.55337 -0.38909 0.00000 0.01764 5 R5 -0.00278 0.00620 0.00000 0.01893 6 R6 -0.04516 -0.06065 0.00304 0.02068 7 R7 -0.00551 -0.00180 0.00000 0.03296 8 R8 -0.00671 -0.00327 0.00000 0.03639 9 R9 0.56814 0.75562 -0.00993 0.04076 10 R10 -0.00551 -0.00180 -0.00452 0.05321 11 R11 -0.00671 -0.00327 0.00000 0.05422 12 R12 -0.04516 -0.06065 0.00313 0.05556 13 R13 -0.00278 0.00620 0.00000 0.05781 14 R14 0.02881 0.04975 0.01252 0.06863 15 R15 -0.00094 -0.00408 0.00000 0.07115 16 R16 -0.00037 0.02023 0.00000 0.07934 17 A1 0.00051 0.02819 -0.00118 0.07960 18 A2 -0.01568 0.00451 0.00185 0.08074 19 A3 0.07570 0.04755 -0.00145 0.08247 20 A4 0.00495 -0.01179 0.00000 0.08955 21 A5 -0.19539 -0.00876 0.00444 0.09322 22 A6 0.06319 0.07897 0.00000 0.10755 23 A7 -0.01449 -0.00523 0.01164 0.11676 24 A8 0.00458 -0.00264 0.00000 0.12201 25 A9 0.00712 0.01559 0.00000 0.15755 26 A10 0.02153 0.01763 0.00052 0.15789 27 A11 0.01967 0.00174 0.00000 0.17508 28 A12 -0.15497 -0.14431 0.00168 0.22121 29 A13 0.00774 0.00880 -0.00074 0.34414 30 A14 0.07243 0.05876 0.00000 0.34436 31 A15 -0.06857 -0.00204 0.00000 0.34436 32 A16 0.07243 0.05876 0.00000 0.34441 33 A17 -0.06857 -0.00204 0.00000 0.34441 34 A18 -0.15497 -0.14431 -0.00025 0.34444 35 A19 0.00774 0.00880 -0.00049 0.34449 36 A20 0.02153 0.01763 0.00000 0.34598 37 A21 0.01967 0.00174 0.00170 0.34933 38 A22 0.00712 0.01559 -0.00899 0.36164 39 A23 0.00458 -0.00264 0.00000 0.39365 40 A24 -0.01449 -0.00523 0.00000 0.41090 41 A25 0.06319 0.07897 -0.00166 0.42424 42 A26 0.07570 0.04755 -0.00083 0.46311 43 A27 -0.19539 -0.00876 0.000001000.00000 44 A28 -0.01568 0.00451 0.000001000.00000 45 A29 0.00495 -0.01179 0.000001000.00000 46 A30 0.00051 0.02819 0.000001000.00000 47 D1 -0.04138 0.03906 0.000001000.00000 48 D2 -0.02196 -0.01754 0.000001000.00000 49 D3 0.03321 -0.11619 0.000001000.00000 50 D4 0.05264 -0.17280 0.000001000.00000 51 D5 -0.16521 -0.06412 0.000001000.00000 52 D6 -0.14579 -0.12073 0.000001000.00000 53 D7 -0.01007 -0.03193 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.04427 0.01539 0.000001000.00000 56 D10 0.03420 -0.04732 0.000001000.00000 57 D11 0.04427 -0.01539 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01007 0.03193 0.000001000.00000 61 D15 -0.03420 0.04732 0.000001000.00000 62 D16 0.03822 0.02011 0.000001000.00000 63 D17 -0.13691 -0.08150 0.000001000.00000 64 D18 0.03374 0.00580 0.000001000.00000 65 D19 0.05957 -0.03476 0.000001000.00000 66 D20 -0.11556 -0.13637 0.000001000.00000 67 D21 0.05509 -0.04907 0.000001000.00000 68 D22 0.00531 0.00776 0.000001000.00000 69 D23 -0.00199 -0.01790 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00730 -0.02565 0.000001000.00000 73 D27 -0.00531 -0.00776 0.000001000.00000 74 D28 0.00730 0.02565 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00199 0.01790 0.000001000.00000 77 D31 -0.05509 0.04907 0.000001000.00000 78 D32 -0.03374 -0.00580 0.000001000.00000 79 D33 -0.05957 0.03476 0.000001000.00000 80 D34 -0.03822 -0.02011 0.000001000.00000 81 D35 0.11556 0.13637 0.000001000.00000 82 D36 0.13691 0.08150 0.000001000.00000 83 D37 0.14579 0.12073 0.000001000.00000 84 D38 0.02196 0.01754 0.000001000.00000 85 D39 -0.05264 0.17280 0.000001000.00000 86 D40 0.16521 0.06412 0.000001000.00000 87 D41 0.04138 -0.03906 0.000001000.00000 88 D42 -0.03321 0.11619 0.000001000.00000 RFO step: Lambda0=2.043900227D-03 Lambda=-3.27831808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04525727 RMS(Int)= 0.00411829 Iteration 2 RMS(Cart)= 0.00389553 RMS(Int)= 0.00151901 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00151900 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151900 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 -0.00074 0.00000 -0.00421 -0.00421 2.02879 R2 2.03089 -0.00492 0.00000 0.00277 0.00277 2.03365 R3 2.58071 -0.00131 0.00000 0.00625 0.00624 2.58694 R4 5.28493 -0.00185 0.00000 -0.22726 -0.22793 5.05701 R5 2.03378 -0.00119 0.00000 0.00188 0.00188 2.03566 R6 2.59561 0.00187 0.00000 -0.01082 -0.01086 2.58475 R7 2.03019 -0.00056 0.00000 -0.00161 -0.00161 2.02858 R8 2.02581 -0.00051 0.00000 -0.00210 -0.00210 2.02371 R9 5.50980 -0.01525 0.00000 -0.06515 -0.06448 5.44533 R10 2.03019 -0.00056 0.00000 -0.00161 -0.00161 2.02858 R11 2.02581 -0.00051 0.00000 -0.00210 -0.00210 2.02371 R12 2.59561 0.00187 0.00000 -0.01082 -0.01086 2.58475 R13 2.03378 -0.00119 0.00000 0.00188 0.00188 2.03566 R14 2.58071 -0.00131 0.00000 0.00625 0.00624 2.58694 R15 2.03300 -0.00074 0.00000 -0.00421 -0.00421 2.02879 R16 2.03089 -0.00492 0.00000 0.00277 0.00277 2.03365 A1 2.01399 0.00044 0.00000 0.02102 0.02057 2.03455 A2 2.09817 0.00161 0.00000 0.01583 0.01480 2.11298 A3 1.81197 -0.00420 0.00000 -0.03363 -0.03390 1.77807 A4 2.15940 -0.00028 0.00000 -0.01614 -0.02388 2.13552 A5 1.22462 0.01224 0.00000 0.10521 0.10822 1.33285 A6 1.54786 0.00166 0.00000 0.03972 0.03987 1.58772 A7 2.04025 0.00012 0.00000 0.00016 0.00017 2.04042 A8 2.18790 0.00065 0.00000 -0.00069 -0.00068 2.18722 A9 2.04323 -0.00073 0.00000 0.00129 0.00123 2.04446 A10 2.09431 0.00013 0.00000 0.00586 0.00571 2.10002 A11 2.10544 0.00046 0.00000 0.00021 0.00009 2.10553 A12 1.50463 0.00430 0.00000 0.00794 0.00796 1.51259 A13 2.03879 0.00035 0.00000 0.00691 0.00626 2.04505 A14 1.76976 -0.00556 0.00000 -0.03367 -0.03365 1.73611 A15 1.72053 -0.00170 0.00000 -0.01543 -0.01552 1.70502 A16 1.76976 -0.00556 0.00000 -0.03367 -0.03365 1.73611 A17 1.72053 -0.00170 0.00000 -0.01543 -0.01552 1.70502 A18 1.50463 0.00430 0.00000 0.00794 0.00796 1.51259 A19 2.03879 0.00035 0.00000 0.00691 0.00626 2.04505 A20 2.09431 0.00013 0.00000 0.00586 0.00571 2.10002 A21 2.10544 0.00046 0.00000 0.00021 0.00009 2.10553 A22 2.04323 -0.00073 0.00000 0.00129 0.00123 2.04446 A23 2.18790 0.00065 0.00000 -0.00069 -0.00068 2.18722 A24 2.04025 0.00012 0.00000 0.00016 0.00017 2.04042 A25 1.54786 0.00166 0.00000 0.03972 0.03987 1.58772 A26 1.81197 -0.00420 0.00000 -0.03363 -0.03390 1.77807 A27 1.22462 0.01224 0.00000 0.10521 0.10822 1.33285 A28 2.09817 0.00161 0.00000 0.01583 0.01480 2.11298 A29 2.15940 -0.00028 0.00000 -0.01614 -0.02388 2.13552 A30 2.01399 0.00044 0.00000 0.02102 0.02057 2.03455 D1 3.14035 0.00292 0.00000 0.03044 0.03040 -3.11243 D2 0.16871 0.00271 0.00000 0.02492 0.02512 0.19383 D3 0.16968 -0.01001 0.00000 -0.12277 -0.12202 0.04766 D4 -2.80196 -0.01021 0.00000 -0.12829 -0.12730 -2.92926 D5 1.30331 0.00661 0.00000 0.04375 0.04347 1.34677 D6 -1.66833 0.00641 0.00000 0.03823 0.03818 -1.63014 D7 -2.10920 -0.00162 0.00000 -0.02320 -0.02130 -2.13049 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.96139 0.00312 0.00000 0.04455 0.04213 2.00352 D10 2.21260 -0.00474 0.00000 -0.06776 -0.06342 2.14918 D11 -1.96139 -0.00312 0.00000 -0.04455 -0.04213 -2.00352 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10920 0.00162 0.00000 0.02320 0.02130 2.13049 D15 -2.21260 0.00474 0.00000 0.06776 0.06342 -2.14918 D16 -0.11637 -0.00109 0.00000 -0.02063 -0.02066 -0.13703 D17 -2.93140 -0.00448 0.00000 -0.06796 -0.06811 -2.99951 D18 1.64607 -0.00504 0.00000 -0.05470 -0.05476 1.59131 D19 -3.08774 -0.00137 0.00000 -0.02605 -0.02586 -3.11361 D20 0.38041 -0.00475 0.00000 -0.07339 -0.07331 0.30710 D21 -1.32530 -0.00532 0.00000 -0.06013 -0.05997 -1.38527 D22 -2.09179 -0.00075 0.00000 -0.00620 -0.00605 -2.09785 D23 2.10184 0.00103 0.00000 0.00112 0.00094 2.10278 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.08956 0.00177 0.00000 0.00731 0.00699 -2.08256 D27 2.09179 0.00075 0.00000 0.00620 0.00605 2.09785 D28 2.08956 -0.00177 0.00000 -0.00731 -0.00699 2.08256 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.10184 -0.00103 0.00000 -0.00112 -0.00094 -2.10278 D31 1.32530 0.00532 0.00000 0.06013 0.05997 1.38527 D32 -1.64607 0.00504 0.00000 0.05470 0.05476 -1.59131 D33 3.08774 0.00137 0.00000 0.02605 0.02586 3.11361 D34 0.11637 0.00109 0.00000 0.02063 0.02066 0.13703 D35 -0.38041 0.00475 0.00000 0.07339 0.07331 -0.30710 D36 2.93140 0.00448 0.00000 0.06796 0.06811 2.99951 D37 1.66833 -0.00641 0.00000 -0.03823 -0.03818 1.63014 D38 -0.16871 -0.00271 0.00000 -0.02492 -0.02512 -0.19383 D39 2.80196 0.01021 0.00000 0.12829 0.12730 2.92926 D40 -1.30331 -0.00661 0.00000 -0.04375 -0.04347 -1.34677 D41 -3.14035 -0.00292 0.00000 -0.03044 -0.03040 3.11243 D42 -0.16968 0.01001 0.00000 0.12277 0.12202 -0.04766 Item Value Threshold Converged? Maximum Force 0.015247 0.000450 NO RMS Force 0.004318 0.000300 NO Maximum Displacement 0.167628 0.001800 NO RMS Displacement 0.046039 0.001200 NO Predicted change in Energy=-1.442460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084928 -2.443147 0.431799 2 1 0 0.649247 -2.669834 1.316531 3 1 0 0.017010 -3.221354 -0.308409 4 6 0 -0.494891 -1.215136 0.259100 5 1 0 -1.068896 -1.069254 -0.640704 6 6 0 -0.258361 -0.113002 1.033829 7 1 0 0.329729 -0.195246 1.928109 8 1 0 -0.846717 0.773907 0.915253 9 6 0 1.824029 0.551807 -0.843662 10 1 0 2.667448 0.551077 -0.179588 11 1 0 1.442794 1.504839 -1.148980 12 6 0 1.472490 -0.587044 -1.514700 13 1 0 0.602023 -0.535809 -2.147211 14 6 0 2.018816 -1.825748 -1.311803 15 1 0 2.902466 -1.950488 -0.714981 16 1 0 1.584270 -2.721002 -1.721457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073589 0.000000 3 H 1.076163 1.828751 0.000000 4 C 1.368951 2.131516 2.146863 0.000000 5 H 2.090252 3.056900 2.433340 1.077223 0.000000 6 C 2.431021 2.727831 3.396952 1.367791 2.091756 7 H 2.711445 2.568989 3.775863 2.122679 3.052678 8 H 3.383951 3.776014 4.266788 2.123819 2.422314 9 C 3.690667 4.052840 4.217648 3.116979 3.322355 10 H 4.001073 4.084822 4.612229 3.648608 4.098581 11 H 4.464220 4.912877 5.007627 3.624304 3.632202 12 C 3.026435 3.609932 3.242399 2.722398 2.730391 13 H 3.249096 4.068636 3.306900 2.730391 2.312163 14 C 2.676052 3.081613 2.638512 3.026435 3.249096 15 H 3.081613 3.117931 3.179035 3.609932 4.068636 16 H 2.638512 3.179035 2.168724 3.242399 3.306900 6 7 8 9 10 6 C 0.000000 7 H 1.073476 0.000000 8 H 1.070902 1.830071 0.000000 9 C 2.881543 3.236315 3.205619 0.000000 10 H 3.236315 3.234859 3.687504 1.073476 0.000000 11 H 3.205619 3.687504 3.168151 1.070902 1.830071 12 C 3.116979 3.648608 3.624304 1.367791 2.122679 13 H 3.322355 4.098581 3.632202 2.091756 3.052678 14 C 3.690667 4.001073 4.464220 2.431021 2.711445 15 H 4.052840 4.084822 4.912877 2.727831 2.568989 16 H 4.217648 4.612229 5.007627 3.396952 3.775863 11 12 13 14 15 11 H 0.000000 12 C 2.123819 0.000000 13 H 2.422314 1.077223 0.000000 14 C 3.383951 1.368951 2.090252 0.000000 15 H 3.776014 2.131516 3.056900 1.073589 0.000000 16 H 4.266788 2.146863 2.433340 1.076163 1.828751 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 -0.192539 1.213267 1.338026 2 1 0 -1.239516 1.300552 1.558966 3 1 0 0.323390 2.122992 1.084362 4 6 0 0.435294 -0.003004 1.361199 5 1 0 1.492786 -0.009732 1.156082 6 6 0 -0.192539 -1.215582 1.440771 7 1 0 -1.250094 -1.267750 1.617430 8 1 0 0.372142 -2.114152 1.584076 9 6 0 -0.192539 -1.215582 -1.440771 10 1 0 -1.250094 -1.267750 -1.617430 11 1 0 0.372142 -2.114152 -1.584076 12 6 0 0.435294 -0.003004 -1.361199 13 1 0 1.492786 -0.009732 -1.156082 14 6 0 -0.192539 1.213267 -1.338026 15 1 0 -1.239516 1.300552 -1.558966 16 1 0 0.323390 2.122992 -1.084362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4689807 2.8862376 1.9968674 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6630192449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002895 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.552666172 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0022 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 0.029818120 0.002389397 -0.019354564 2 1 -0.000299816 -0.000129243 0.000013728 3 1 -0.012732545 -0.000109246 0.009361630 4 6 -0.008910486 0.000679204 0.003204303 5 1 -0.003457838 -0.000954677 0.003968340 6 6 0.004804101 -0.001525443 -0.007175185 7 1 0.000818172 0.001528569 -0.000394290 8 1 0.003829044 0.002549074 -0.002128086 9 6 -0.006462043 -0.005122189 0.002982418 10 1 -0.000917418 0.000974477 0.001170525 11 1 -0.003024404 0.000361093 0.004051012 12 6 0.003187473 0.004541509 -0.007703269 13 1 0.004209225 0.001493053 -0.002944316 14 6 -0.020349821 -0.013626850 0.025877064 15 1 0.000069363 -0.000011381 -0.000319126 16 1 0.009418875 0.006962653 -0.010610185 ------------------------------------------------------------------- Cartesian Forces: Max 0.029818120 RMS 0.008523951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011852198 RMS 0.003833504 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02320 0.00138 0.00545 0.01788 0.01904 Eigenvalues --- 0.02083 0.03314 0.03880 0.04266 0.05411 Eigenvalues --- 0.05469 0.05569 0.05679 0.07163 0.07408 Eigenvalues --- 0.07974 0.08041 0.08111 0.08277 0.08771 Eigenvalues --- 0.09261 0.10345 0.11259 0.12331 0.15773 Eigenvalues --- 0.15801 0.17636 0.22094 0.34417 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34449 Eigenvalues --- 0.34598 0.34932 0.36133 0.39294 0.41029 Eigenvalues --- 0.42502 0.463221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D39 D4 D35 1 0.71455 -0.45455 0.17754 -0.17754 0.14301 D20 A12 A18 D42 D3 1 -0.14301 -0.13442 -0.13442 0.13166 -0.13166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00099 -0.00377 0.00067 -0.02320 2 R2 0.00189 0.01341 -0.03089 0.00138 3 R3 0.03471 0.05991 0.00000 0.00545 4 R4 -0.58543 -0.45455 0.00000 0.01788 5 R5 -0.00083 0.00436 0.00000 0.01904 6 R6 -0.04165 -0.06650 0.00245 0.02083 7 R7 -0.00321 -0.00106 0.00000 0.03314 8 R8 -0.00411 -0.00212 0.00000 0.03880 9 R9 0.58139 0.71455 0.00771 0.04266 10 R10 -0.00321 -0.00106 -0.00242 0.05411 11 R11 -0.00411 -0.00212 0.00000 0.05469 12 R12 -0.04165 -0.06650 0.00256 0.05569 13 R13 -0.00083 0.00436 0.00000 0.05679 14 R14 0.03471 0.05991 0.00842 0.07163 15 R15 0.00099 -0.00377 0.00000 0.07408 16 R16 0.00189 0.01341 0.00000 0.07974 17 A1 0.00461 0.01875 0.00123 0.08041 18 A2 -0.01763 -0.00445 0.00063 0.08111 19 A3 0.02840 0.03350 -0.00175 0.08277 20 A4 0.01223 -0.01167 0.00000 0.08771 21 A5 -0.18600 0.01353 -0.00348 0.09261 22 A6 0.11055 0.09300 0.00000 0.10345 23 A7 -0.01443 -0.00663 0.00829 0.11259 24 A8 -0.01105 -0.00278 0.00000 0.12331 25 A9 0.01147 0.01545 0.00000 0.15773 26 A10 0.01533 0.01725 0.00018 0.15801 27 A11 0.01499 0.00277 0.00000 0.17636 28 A12 -0.11600 -0.13442 0.00133 0.22094 29 A13 0.00410 0.00546 0.00039 0.34417 30 A14 0.03261 0.04322 0.00000 0.34436 31 A15 -0.04075 -0.00064 0.00000 0.34436 32 A16 0.03261 0.04322 0.00000 0.34441 33 A17 -0.04075 -0.00064 0.00000 0.34441 34 A18 -0.11600 -0.13442 -0.00001 0.34444 35 A19 0.00410 0.00546 0.00004 0.34449 36 A20 0.01533 0.01725 0.00000 0.34598 37 A21 0.01499 0.00277 0.00177 0.34932 38 A22 0.01147 0.01545 -0.00884 0.36133 39 A23 -0.01105 -0.00278 0.00000 0.39294 40 A24 -0.01443 -0.00663 0.00000 0.41029 41 A25 0.11055 0.09300 -0.00446 0.42502 42 A26 0.02840 0.03350 0.00113 0.46322 43 A27 -0.18600 0.01353 0.000001000.00000 44 A28 -0.01763 -0.00445 0.000001000.00000 45 A29 0.01223 -0.01167 0.000001000.00000 46 A30 0.00461 0.01875 0.000001000.00000 47 D1 -0.06598 0.04412 0.000001000.00000 48 D2 0.03617 -0.00175 0.000001000.00000 49 D3 -0.01379 -0.13166 0.000001000.00000 50 D4 0.08836 -0.17754 0.000001000.00000 51 D5 -0.16571 -0.05292 0.000001000.00000 52 D6 -0.06356 -0.09879 0.000001000.00000 53 D7 -0.01470 -0.02456 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.02230 0.01534 0.000001000.00000 56 D10 0.00759 -0.03990 0.000001000.00000 57 D11 0.02230 -0.01534 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01470 0.02456 0.000001000.00000 61 D15 -0.00759 0.03990 0.000001000.00000 62 D16 -0.02488 0.00872 0.000001000.00000 63 D17 -0.16973 -0.09891 0.000001000.00000 64 D18 -0.05418 -0.01896 0.000001000.00000 65 D19 0.07969 -0.03537 0.000001000.00000 66 D20 -0.06517 -0.14301 0.000001000.00000 67 D21 0.05038 -0.06305 0.000001000.00000 68 D22 0.00194 0.00261 0.000001000.00000 69 D23 0.00044 -0.01366 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00150 -0.01627 0.000001000.00000 73 D27 -0.00194 -0.00261 0.000001000.00000 74 D28 0.00150 0.01627 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00044 0.01366 0.000001000.00000 77 D31 -0.05038 0.06305 0.000001000.00000 78 D32 0.05418 0.01896 0.000001000.00000 79 D33 -0.07969 0.03537 0.000001000.00000 80 D34 0.02488 -0.00872 0.000001000.00000 81 D35 0.06517 0.14301 0.000001000.00000 82 D36 0.16973 0.09891 0.000001000.00000 83 D37 0.06356 0.09879 0.000001000.00000 84 D38 -0.03617 0.00175 0.000001000.00000 85 D39 -0.08836 0.17754 0.000001000.00000 86 D40 0.16571 0.05292 0.000001000.00000 87 D41 0.06598 -0.04412 0.000001000.00000 88 D42 0.01379 0.13166 0.000001000.00000 RFO step: Lambda0=1.918367476D-05 Lambda=-3.15699918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.05078191 RMS(Int)= 0.00176735 Iteration 2 RMS(Cart)= 0.00156154 RMS(Int)= 0.00077446 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00077446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077446 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 -0.00012 0.00000 -0.00142 -0.00142 2.02736 R2 2.03365 -0.00556 0.00000 -0.00885 -0.00885 2.02480 R3 2.58694 0.00380 0.00000 0.00989 0.00988 2.59682 R4 5.05701 -0.00734 0.00000 -0.16358 -0.16383 4.89317 R5 2.03566 -0.00160 0.00000 -0.00195 -0.00195 2.03370 R6 2.58475 -0.00111 0.00000 -0.00607 -0.00608 2.57867 R7 2.02858 0.00000 0.00000 0.00029 0.00029 2.02886 R8 2.02371 0.00024 0.00000 0.00070 0.00070 2.02441 R9 5.44533 -0.01185 0.00000 -0.18633 -0.18607 5.25925 R10 2.02858 0.00000 0.00000 0.00029 0.00029 2.02886 R11 2.02371 0.00024 0.00000 0.00070 0.00070 2.02441 R12 2.58475 -0.00111 0.00000 -0.00607 -0.00608 2.57867 R13 2.03566 -0.00160 0.00000 -0.00195 -0.00195 2.03370 R14 2.58694 0.00380 0.00000 0.00989 0.00988 2.59682 R15 2.02879 -0.00012 0.00000 -0.00142 -0.00142 2.02736 R16 2.03365 -0.00556 0.00000 -0.00885 -0.00885 2.02480 A1 2.03455 -0.00022 0.00000 0.00323 0.00377 2.03832 A2 2.11298 0.00051 0.00000 0.00228 0.00209 2.11506 A3 1.77807 -0.00460 0.00000 -0.04401 -0.04406 1.73402 A4 2.13552 -0.00014 0.00000 -0.00413 -0.00788 2.12763 A5 1.33285 0.01030 0.00000 0.08631 0.08710 1.41995 A6 1.58772 0.00267 0.00000 0.03088 0.03089 1.61861 A7 2.04042 -0.00021 0.00000 -0.00134 -0.00135 2.03906 A8 2.18722 0.00057 0.00000 0.00034 0.00028 2.18749 A9 2.04446 -0.00043 0.00000 -0.00137 -0.00142 2.04303 A10 2.10002 0.00020 0.00000 0.00227 0.00271 2.10273 A11 2.10553 0.00055 0.00000 0.00234 0.00224 2.10777 A12 1.51259 0.00356 0.00000 0.03529 0.03536 1.54794 A13 2.04505 -0.00010 0.00000 -0.00028 -0.00077 2.04428 A14 1.73611 -0.00544 0.00000 -0.04570 -0.04579 1.69033 A15 1.70502 -0.00051 0.00000 -0.00568 -0.00588 1.69914 A16 1.73611 -0.00544 0.00000 -0.04570 -0.04579 1.69033 A17 1.70502 -0.00051 0.00000 -0.00568 -0.00588 1.69914 A18 1.51259 0.00356 0.00000 0.03529 0.03536 1.54794 A19 2.04505 -0.00010 0.00000 -0.00028 -0.00077 2.04428 A20 2.10002 0.00020 0.00000 0.00227 0.00271 2.10273 A21 2.10553 0.00055 0.00000 0.00234 0.00224 2.10777 A22 2.04446 -0.00043 0.00000 -0.00137 -0.00142 2.04303 A23 2.18722 0.00057 0.00000 0.00034 0.00028 2.18749 A24 2.04042 -0.00021 0.00000 -0.00134 -0.00135 2.03906 A25 1.58772 0.00267 0.00000 0.03088 0.03089 1.61861 A26 1.77807 -0.00460 0.00000 -0.04401 -0.04406 1.73402 A27 1.33285 0.01030 0.00000 0.08631 0.08710 1.41995 A28 2.11298 0.00051 0.00000 0.00228 0.00209 2.11506 A29 2.13552 -0.00014 0.00000 -0.00413 -0.00788 2.12763 A30 2.03455 -0.00022 0.00000 0.00323 0.00377 2.03832 D1 -3.11243 0.00201 0.00000 0.01538 0.01533 -3.09710 D2 0.19383 0.00257 0.00000 0.03294 0.03296 0.22679 D3 0.04766 -0.00839 0.00000 -0.07633 -0.07611 -0.02845 D4 -2.92926 -0.00783 0.00000 -0.05876 -0.05848 -2.98774 D5 1.34677 0.00568 0.00000 0.04758 0.04760 1.39437 D6 -1.63014 0.00624 0.00000 0.06514 0.06523 -1.56492 D7 -2.13049 -0.00052 0.00000 -0.00366 -0.00274 -2.13323 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.00352 0.00179 0.00000 0.02115 0.01950 2.02302 D10 2.14918 -0.00232 0.00000 -0.02481 -0.02224 2.12694 D11 -2.00352 -0.00179 0.00000 -0.02115 -0.01950 -2.02302 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.13049 0.00052 0.00000 0.00366 0.00274 2.13323 D15 -2.14918 0.00232 0.00000 0.02481 0.02224 -2.12694 D16 -0.13703 -0.00154 0.00000 -0.03063 -0.03066 -0.16769 D17 -2.99951 -0.00425 0.00000 -0.04871 -0.04870 -3.04820 D18 1.59131 -0.00577 0.00000 -0.06294 -0.06292 1.52838 D19 -3.11361 -0.00100 0.00000 -0.01303 -0.01300 -3.12660 D20 0.30710 -0.00372 0.00000 -0.03111 -0.03104 0.27606 D21 -1.38527 -0.00523 0.00000 -0.04535 -0.04526 -1.43053 D22 -2.09785 -0.00061 0.00000 -0.00656 -0.00608 -2.10393 D23 2.10278 0.00099 0.00000 0.00661 0.00665 2.10943 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.08256 0.00160 0.00000 0.01317 0.01274 -2.06983 D27 2.09785 0.00061 0.00000 0.00656 0.00608 2.10393 D28 2.08256 -0.00160 0.00000 -0.01317 -0.01274 2.06983 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.10278 -0.00099 0.00000 -0.00661 -0.00665 -2.10943 D31 1.38527 0.00523 0.00000 0.04535 0.04526 1.43053 D32 -1.59131 0.00577 0.00000 0.06294 0.06292 -1.52838 D33 3.11361 0.00100 0.00000 0.01303 0.01300 3.12660 D34 0.13703 0.00154 0.00000 0.03063 0.03066 0.16769 D35 -0.30710 0.00372 0.00000 0.03111 0.03104 -0.27606 D36 2.99951 0.00425 0.00000 0.04871 0.04870 3.04820 D37 1.63014 -0.00624 0.00000 -0.06514 -0.06523 1.56492 D38 -0.19383 -0.00257 0.00000 -0.03294 -0.03296 -0.22679 D39 2.92926 0.00783 0.00000 0.05876 0.05848 2.98774 D40 -1.34677 -0.00568 0.00000 -0.04758 -0.04760 -1.39437 D41 3.11243 -0.00201 0.00000 -0.01538 -0.01533 3.09710 D42 -0.04766 0.00839 0.00000 0.07633 0.07611 0.02845 Item Value Threshold Converged? Maximum Force 0.011852 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.142039 0.001800 NO RMS Displacement 0.050794 0.001200 NO Predicted change in Energy=-1.250338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120917 -2.435632 0.407847 2 1 0 0.724411 -2.652930 1.267819 3 1 0 -0.030548 -3.234371 -0.290108 4 6 0 -0.493268 -1.215323 0.259542 5 1 0 -1.116110 -1.087346 -0.608717 6 6 0 -0.224319 -0.101245 1.000187 7 1 0 0.402381 -0.163607 1.869690 8 1 0 -0.806473 0.790047 0.880535 9 6 0 1.786913 0.540846 -0.813148 10 1 0 2.598651 0.537558 -0.110476 11 1 0 1.402928 1.495403 -1.111470 12 6 0 1.472897 -0.587620 -1.513161 13 1 0 0.640279 -0.526614 -2.192284 14 6 0 1.992153 -1.838235 -1.279267 15 1 0 2.847613 -1.975092 -0.646469 16 1 0 1.607960 -2.711273 -1.767394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072835 0.000000 3 H 1.071479 1.826246 0.000000 4 C 1.374180 2.136838 2.143077 0.000000 5 H 2.093206 3.059405 2.426864 1.076189 0.000000 6 C 2.432986 2.735473 3.393949 1.364573 2.087165 7 H 2.716304 2.581217 3.779120 2.121526 3.049854 8 H 3.389467 3.787833 4.262441 2.122554 2.416268 9 C 3.622954 3.957214 4.222440 3.071485 3.334718 10 H 3.904828 3.948631 4.601348 3.573439 4.085095 11 H 4.405101 4.830122 5.010016 3.580959 3.642651 12 C 2.988858 3.543951 3.280472 2.720715 2.787597 13 H 3.267226 4.062095 3.376423 2.787597 2.430433 14 C 2.589355 2.959485 2.649330 2.988858 3.267226 15 H 2.959485 2.938018 3.161738 3.543951 4.062095 16 H 2.649330 3.161738 2.267315 3.280472 3.376423 6 7 8 9 10 6 C 0.000000 7 H 1.073628 0.000000 8 H 1.071270 1.830085 0.000000 9 C 2.783077 3.100129 3.107461 0.000000 10 H 3.100129 3.039126 3.555379 1.073628 0.000000 11 H 3.107461 3.555379 3.057297 1.071270 1.830085 12 C 3.071485 3.573439 3.580959 1.364573 2.121526 13 H 3.334718 4.085095 3.642651 2.087165 3.049854 14 C 3.622954 3.904828 4.405101 2.432986 2.716304 15 H 3.957214 3.948631 4.830122 2.735473 2.581217 16 H 4.222440 4.601348 5.010016 3.393949 3.779120 11 12 13 14 15 11 H 0.000000 12 C 2.122554 0.000000 13 H 2.416268 1.076189 0.000000 14 C 3.389467 1.374180 2.093206 0.000000 15 H 3.787833 2.136838 3.059405 1.072835 0.000000 16 H 4.262441 2.143077 2.426864 1.071479 1.826246 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 -0.193440 1.215508 1.294678 2 1 0 -1.248031 1.307277 1.469009 3 1 0 0.350300 2.124621 1.133658 4 6 0 0.435083 -0.004744 1.360358 5 1 0 1.501425 -0.010310 1.215217 6 6 0 -0.193440 -1.215549 1.391539 7 1 0 -1.257835 -1.273426 1.519563 8 1 0 0.364930 -2.119453 1.528648 9 6 0 -0.193440 -1.215549 -1.391539 10 1 0 -1.257835 -1.273426 -1.519563 11 1 0 0.364930 -2.119453 -1.528648 12 6 0 0.435083 -0.004744 -1.360358 13 1 0 1.501425 -0.010310 -1.215217 14 6 0 -0.193440 1.215508 -1.294678 15 1 0 -1.248031 1.307277 -1.469009 16 1 0 0.350300 2.124621 -1.133658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4522451 3.0060687 2.0528443 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9886684906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001099 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.564937868 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0022 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 0.027767807 0.006312393 -0.020071665 2 1 -0.000177347 -0.000037512 0.000393395 3 1 -0.009999407 -0.001996744 0.006739786 4 6 -0.008048703 0.000068247 0.005197873 5 1 -0.003434819 -0.001047823 0.002828451 6 6 0.005809090 -0.001431779 -0.007002975 7 1 0.000516781 0.001341961 -0.000358537 8 1 0.003046912 0.001733389 -0.001683446 9 6 -0.006375813 -0.005321842 0.003982986 10 1 -0.000808115 0.000918984 0.000835995 11 1 -0.002298889 0.000026728 0.003136351 12 6 0.005230237 0.004307583 -0.006774475 13 1 0.003165809 0.001059445 -0.003122704 14 6 -0.022242055 -0.009653387 0.025017439 15 1 0.000390865 0.000143891 -0.000118907 16 1 0.007457647 0.003576466 -0.008999568 ------------------------------------------------------------------- Cartesian Forces: Max 0.027767807 RMS 0.008109184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010881099 RMS 0.003379938 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02344 0.00290 0.00554 0.01774 0.01910 Eigenvalues --- 0.02096 0.03369 0.04144 0.04361 0.05506 Eigenvalues --- 0.05532 0.05624 0.05703 0.07350 0.07631 Eigenvalues --- 0.07918 0.08014 0.08133 0.08304 0.08500 Eigenvalues --- 0.09194 0.09980 0.11036 0.12643 0.15732 Eigenvalues --- 0.15761 0.17845 0.22159 0.34417 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34446 0.34449 Eigenvalues --- 0.34598 0.34936 0.36248 0.39179 0.40965 Eigenvalues --- 0.42527 0.463191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D39 D4 D42 1 0.61788 -0.54299 0.19394 -0.19394 0.15977 D3 D35 D20 D36 D17 1 -0.15977 0.15308 -0.15308 0.12098 -0.12098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00075 -0.00415 0.00764 -0.02344 2 R2 0.00142 0.01206 -0.02823 0.00290 3 R3 0.03417 0.06259 0.00000 0.00554 4 R4 -0.59496 -0.54299 0.00000 0.01774 5 R5 -0.00104 0.00420 0.00000 0.01910 6 R6 -0.04191 -0.06965 0.00145 0.02096 7 R7 -0.00340 -0.00097 0.00000 0.03369 8 R8 -0.00432 -0.00206 0.00000 0.04144 9 R9 0.57799 0.61788 0.00619 0.04361 10 R10 -0.00340 -0.00097 -0.00175 0.05506 11 R11 -0.00432 -0.00206 0.00000 0.05532 12 R12 -0.04191 -0.06965 0.00219 0.05624 13 R13 -0.00104 0.00420 0.00000 0.05703 14 R14 0.03417 0.06259 0.00628 0.07350 15 R15 0.00075 -0.00415 0.00000 0.07631 16 R16 0.00142 0.01206 0.00000 0.07918 17 A1 0.00537 0.01539 -0.00026 0.08014 18 A2 -0.01235 -0.00900 0.00003 0.08133 19 A3 0.02525 0.01457 -0.00192 0.08304 20 A4 0.00969 -0.01899 0.00000 0.08500 21 A5 -0.18188 0.05068 0.00286 0.09194 22 A6 0.11280 0.10779 0.00000 0.09980 23 A7 -0.01639 -0.00687 0.00566 0.11036 24 A8 -0.00937 -0.00424 0.00000 0.12643 25 A9 0.01038 0.01601 0.00000 0.15732 26 A10 0.01323 0.01684 -0.00013 0.15761 27 A11 0.01567 0.00312 0.00000 0.17845 28 A12 -0.11374 -0.11616 -0.00046 0.22159 29 A13 0.00361 0.00456 0.00022 0.34417 30 A14 0.02977 0.02383 0.00000 0.34436 31 A15 -0.04132 -0.00167 0.00000 0.34436 32 A16 0.02977 0.02383 0.00000 0.34441 33 A17 -0.04132 -0.00167 0.00000 0.34441 34 A18 -0.11374 -0.11616 0.00042 0.34446 35 A19 0.00361 0.00456 -0.00010 0.34449 36 A20 0.01323 0.01684 0.00000 0.34598 37 A21 0.01567 0.00312 0.00056 0.34936 38 A22 0.01038 0.01601 -0.00311 0.36248 39 A23 -0.00937 -0.00424 0.00000 0.39179 40 A24 -0.01639 -0.00687 0.00000 0.40965 41 A25 0.11280 0.10779 -0.00280 0.42527 42 A26 0.02525 0.01457 0.00016 0.46319 43 A27 -0.18188 0.05068 0.000001000.00000 44 A28 -0.01235 -0.00900 0.000001000.00000 45 A29 0.00969 -0.01899 0.000001000.00000 46 A30 0.00537 0.01539 0.000001000.00000 47 D1 -0.06248 0.05148 0.000001000.00000 48 D2 0.03874 0.01731 0.000001000.00000 49 D3 -0.01662 -0.15977 0.000001000.00000 50 D4 0.08460 -0.19394 0.000001000.00000 51 D5 -0.16126 -0.03211 0.000001000.00000 52 D6 -0.06004 -0.06629 0.000001000.00000 53 D7 -0.01674 -0.01734 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01665 0.01990 0.000001000.00000 56 D10 -0.00009 -0.03724 0.000001000.00000 57 D11 0.01665 -0.01990 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01674 0.01734 0.000001000.00000 61 D15 0.00009 0.03724 0.000001000.00000 62 D16 -0.02571 -0.00976 0.000001000.00000 63 D17 -0.17282 -0.12098 0.000001000.00000 64 D18 -0.05760 -0.04979 0.000001000.00000 65 D19 0.07823 -0.04186 0.000001000.00000 66 D20 -0.06887 -0.15308 0.000001000.00000 67 D21 0.04634 -0.08188 0.000001000.00000 68 D22 -0.00033 -0.00341 0.000001000.00000 69 D23 -0.00182 -0.01281 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00149 -0.00941 0.000001000.00000 73 D27 0.00033 0.00341 0.000001000.00000 74 D28 0.00149 0.00941 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00182 0.01281 0.000001000.00000 77 D31 -0.04634 0.08188 0.000001000.00000 78 D32 0.05760 0.04979 0.000001000.00000 79 D33 -0.07823 0.04186 0.000001000.00000 80 D34 0.02571 0.00976 0.000001000.00000 81 D35 0.06887 0.15308 0.000001000.00000 82 D36 0.17282 0.12098 0.000001000.00000 83 D37 0.06004 0.06629 0.000001000.00000 84 D38 -0.03874 -0.01731 0.000001000.00000 85 D39 -0.08460 0.19394 0.000001000.00000 86 D40 0.16126 0.03211 0.000001000.00000 87 D41 0.06248 -0.05148 0.000001000.00000 88 D42 0.01662 0.15977 0.000001000.00000 RFO step: Lambda0=2.269005934D-03 Lambda=-2.75861897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04497893 RMS(Int)= 0.00560166 Iteration 2 RMS(Cart)= 0.00779570 RMS(Int)= 0.00033669 Iteration 3 RMS(Cart)= 0.00001291 RMS(Int)= 0.00033663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033663 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02736 0.00022 0.00000 0.00058 0.00058 2.02795 R2 2.02480 -0.00149 0.00000 -0.00198 -0.00198 2.02282 R3 2.59682 0.00215 0.00000 -0.00327 -0.00327 2.59355 R4 4.89317 -0.01088 0.00000 -0.07455 -0.07458 4.81859 R5 2.03370 -0.00042 0.00000 -0.00011 -0.00011 2.03360 R6 2.57867 -0.00148 0.00000 0.00415 0.00415 2.58282 R7 2.02886 -0.00007 0.00000 0.00021 0.00021 2.02907 R8 2.02441 -0.00003 0.00000 0.00027 0.00027 2.02468 R9 5.25925 -0.01054 0.00000 -0.25366 -0.25363 5.00562 R10 2.02886 -0.00007 0.00000 0.00021 0.00021 2.02907 R11 2.02441 -0.00003 0.00000 0.00027 0.00027 2.02468 R12 2.57867 -0.00148 0.00000 0.00415 0.00415 2.58282 R13 2.03370 -0.00042 0.00000 -0.00011 -0.00011 2.03360 R14 2.59682 0.00215 0.00000 -0.00327 -0.00327 2.59355 R15 2.02736 0.00022 0.00000 0.00058 0.00058 2.02795 R16 2.02480 -0.00149 0.00000 -0.00198 -0.00198 2.02282 A1 2.03832 -0.00007 0.00000 -0.00115 -0.00052 2.03780 A2 2.11506 0.00012 0.00000 -0.00026 -0.00036 2.11471 A3 1.73402 -0.00423 0.00000 -0.04043 -0.04050 1.69352 A4 2.12763 -0.00058 0.00000 -0.00102 -0.00225 2.12538 A5 1.41995 0.00856 0.00000 0.06101 0.06105 1.48100 A6 1.61861 0.00297 0.00000 0.01348 0.01365 1.63226 A7 2.03906 0.00011 0.00000 0.00054 0.00047 2.03954 A8 2.18749 -0.00086 0.00000 -0.00506 -0.00512 2.18237 A9 2.04303 0.00062 0.00000 0.00118 0.00110 2.04413 A10 2.10273 0.00030 0.00000 -0.00071 -0.00011 2.10262 A11 2.10777 0.00037 0.00000 0.00076 0.00029 2.10805 A12 1.54794 0.00295 0.00000 0.04828 0.04833 1.59627 A13 2.04428 -0.00022 0.00000 -0.00226 -0.00245 2.04183 A14 1.69033 -0.00494 0.00000 -0.04425 -0.04429 1.64604 A15 1.69914 0.00016 0.00000 0.00375 0.00353 1.70266 A16 1.69033 -0.00494 0.00000 -0.04425 -0.04429 1.64604 A17 1.69914 0.00016 0.00000 0.00375 0.00353 1.70266 A18 1.54794 0.00295 0.00000 0.04828 0.04833 1.59627 A19 2.04428 -0.00022 0.00000 -0.00226 -0.00245 2.04183 A20 2.10273 0.00030 0.00000 -0.00071 -0.00011 2.10262 A21 2.10777 0.00037 0.00000 0.00076 0.00029 2.10805 A22 2.04303 0.00062 0.00000 0.00118 0.00110 2.04413 A23 2.18749 -0.00086 0.00000 -0.00506 -0.00512 2.18237 A24 2.03906 0.00011 0.00000 0.00054 0.00047 2.03954 A25 1.61861 0.00297 0.00000 0.01348 0.01365 1.63226 A26 1.73402 -0.00423 0.00000 -0.04043 -0.04050 1.69352 A27 1.41995 0.00856 0.00000 0.06101 0.06105 1.48100 A28 2.11506 0.00012 0.00000 -0.00026 -0.00036 2.11471 A29 2.12763 -0.00058 0.00000 -0.00102 -0.00225 2.12538 A30 2.03832 -0.00007 0.00000 -0.00115 -0.00052 2.03780 D1 -3.09710 0.00176 0.00000 0.00709 0.00712 -3.08998 D2 0.22679 0.00256 0.00000 0.02915 0.02915 0.25594 D3 -0.02845 -0.00708 0.00000 -0.03388 -0.03387 -0.06232 D4 -2.98774 -0.00628 0.00000 -0.01183 -0.01184 -2.99958 D5 1.39437 0.00488 0.00000 0.04648 0.04649 1.44087 D6 -1.56492 0.00568 0.00000 0.06853 0.06852 -1.49640 D7 -2.13323 -0.00011 0.00000 0.00371 0.00385 -2.12938 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.02302 0.00124 0.00000 0.00909 0.00824 2.03125 D10 2.12694 -0.00136 0.00000 -0.00538 -0.00439 2.12255 D11 -2.02302 -0.00124 0.00000 -0.00909 -0.00824 -2.03125 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.13323 0.00011 0.00000 -0.00371 -0.00385 2.12938 D15 -2.12694 0.00136 0.00000 0.00538 0.00439 -2.12255 D16 -0.16769 -0.00174 0.00000 -0.02777 -0.02778 -0.19547 D17 -3.04820 -0.00375 0.00000 -0.01743 -0.01736 -3.06557 D18 1.52838 -0.00572 0.00000 -0.05070 -0.05064 1.47774 D19 -3.12660 -0.00089 0.00000 -0.00561 -0.00564 -3.13225 D20 0.27606 -0.00290 0.00000 0.00473 0.00478 0.28084 D21 -1.43053 -0.00487 0.00000 -0.02854 -0.02850 -1.45904 D22 -2.10393 -0.00045 0.00000 -0.00340 -0.00279 -2.10671 D23 2.10943 0.00079 0.00000 0.00755 0.00800 2.11743 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.06983 0.00124 0.00000 0.01095 0.01078 -2.05905 D27 2.10393 0.00045 0.00000 0.00340 0.00279 2.10671 D28 2.06983 -0.00124 0.00000 -0.01095 -0.01078 2.05905 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.10943 -0.00079 0.00000 -0.00755 -0.00800 -2.11743 D31 1.43053 0.00487 0.00000 0.02854 0.02850 1.45904 D32 -1.52838 0.00572 0.00000 0.05070 0.05064 -1.47774 D33 3.12660 0.00089 0.00000 0.00561 0.00564 3.13225 D34 0.16769 0.00174 0.00000 0.02777 0.02778 0.19547 D35 -0.27606 0.00290 0.00000 -0.00473 -0.00478 -0.28084 D36 3.04820 0.00375 0.00000 0.01743 0.01736 3.06557 D37 1.56492 -0.00568 0.00000 -0.06853 -0.06852 1.49640 D38 -0.22679 -0.00256 0.00000 -0.02915 -0.02915 -0.25594 D39 2.98774 0.00628 0.00000 0.01183 0.01184 2.99958 D40 -1.39437 -0.00488 0.00000 -0.04648 -0.04649 -1.44087 D41 3.09710 -0.00176 0.00000 -0.00709 -0.00712 3.08998 D42 0.02845 0.00708 0.00000 0.03388 0.03387 0.06232 Item Value Threshold Converged? Maximum Force 0.010881 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.160458 0.001800 NO RMS Displacement 0.049984 0.001200 NO Predicted change in Energy=-8.763456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134623 -2.430091 0.394723 2 1 0 0.773319 -2.632981 1.232898 3 1 0 -0.067457 -3.247519 -0.266181 4 6 0 -0.493110 -1.217377 0.257287 5 1 0 -1.155982 -1.105540 -0.583044 6 6 0 -0.176294 -0.086119 0.955814 7 1 0 0.487292 -0.134489 1.798567 8 1 0 -0.756745 0.807553 0.844671 9 6 0 1.737945 0.525007 -0.770072 10 1 0 2.518186 0.513879 -0.032496 11 1 0 1.361104 1.483682 -1.064790 12 6 0 1.471452 -0.590186 -1.513970 13 1 0 0.672297 -0.521857 -2.231427 14 6 0 1.977336 -1.841800 -1.266675 15 1 0 2.805899 -1.984074 -0.599685 16 1 0 1.636519 -2.703520 -1.802493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073142 0.000000 3 H 1.070429 1.825322 0.000000 4 C 1.372448 2.135320 2.139316 0.000000 5 H 2.091919 3.058254 2.423502 1.076133 0.000000 6 C 2.430164 2.732223 3.391101 1.366769 2.089758 7 H 2.713842 2.577645 3.776491 2.123530 3.052107 8 H 3.388116 3.785378 4.260601 2.124822 2.420266 9 C 3.558089 3.862031 4.212521 3.011475 3.326932 10 H 3.811935 3.814251 4.570369 3.485560 4.052793 11 H 4.353396 4.750976 5.006279 3.532948 3.643058 12 C 2.969086 3.493664 3.314609 2.718497 2.834717 13 H 3.290458 4.058152 3.440735 2.834717 2.529912 14 C 2.549887 2.885047 2.675484 2.969086 3.290458 15 H 2.885047 2.812619 3.156532 3.493664 4.058152 16 H 2.675484 3.156532 2.357906 3.314609 3.440735 6 7 8 9 10 6 C 0.000000 7 H 1.073740 0.000000 8 H 1.071413 1.828931 0.000000 9 C 2.648862 2.932060 2.985081 0.000000 10 H 2.932060 2.810285 3.403063 1.073740 0.000000 11 H 2.985081 3.403063 2.930610 1.071413 1.828931 12 C 3.011475 3.485560 3.532948 1.366769 2.123530 13 H 3.326932 4.052793 3.643058 2.089758 3.052107 14 C 3.558089 3.811935 4.353396 2.430164 2.713842 15 H 3.862031 3.814251 4.750976 2.732223 2.577645 16 H 4.212521 4.570369 5.006279 3.391101 3.776491 11 12 13 14 15 11 H 0.000000 12 C 2.124822 0.000000 13 H 2.420266 1.076133 0.000000 14 C 3.388116 1.372448 2.091919 0.000000 15 H 3.785378 2.135320 3.058254 1.073142 0.000000 16 H 4.260601 2.139316 2.423502 1.070429 1.825322 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 -0.193335 1.214126 1.274944 2 1 0 -1.254882 1.300704 1.406309 3 1 0 0.356471 2.127535 1.178953 4 6 0 0.435838 -0.002692 1.359248 5 1 0 1.507832 -0.003271 1.264956 6 6 0 -0.193335 -1.215534 1.324431 7 1 0 -1.262276 -1.276929 1.405143 8 1 0 0.357848 -2.123432 1.465305 9 6 0 -0.193335 -1.215534 -1.324431 10 1 0 -1.262276 -1.276929 -1.405143 11 1 0 0.357848 -2.123432 -1.465305 12 6 0 0.435838 -0.002692 -1.359248 13 1 0 1.507832 -0.003271 -1.264956 14 6 0 -0.193335 1.214126 -1.274944 15 1 0 -1.254882 1.300704 -1.406309 16 1 0 0.356471 2.127535 -1.178953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495567 3.1272670 2.1099598 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3961709276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.573674875 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0022 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 0.022879886 0.007677886 -0.017910809 2 1 -0.000193527 0.000066307 0.000195828 3 1 -0.008001361 -0.002109421 0.005380128 4 6 -0.007215315 -0.003886902 0.005341681 5 1 -0.003216890 -0.000738313 0.002648975 6 6 0.009540680 0.001920828 -0.008645231 7 1 -0.000334501 0.000845238 0.000072532 8 1 0.002227966 0.001232473 -0.001226512 9 6 -0.009206312 -0.004064198 0.008257136 10 1 -0.000198664 0.000888604 -0.000049940 11 1 -0.001665120 -0.000010405 0.002283510 12 6 0.006647453 0.000538823 -0.007157050 13 1 0.002883891 0.001209377 -0.002851515 14 6 -0.020445018 -0.006153703 0.021151108 15 1 0.000170913 0.000182656 -0.000132754 16 1 0.006125918 0.002400750 -0.007357087 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879886 RMS 0.007338879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011904250 RMS 0.003037498 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02599 0.00552 0.00561 0.01744 0.01913 Eigenvalues --- 0.02111 0.03441 0.04372 0.04445 0.05499 Eigenvalues --- 0.05550 0.05717 0.05792 0.07438 0.07729 Eigenvalues --- 0.07867 0.07928 0.08117 0.08291 0.08371 Eigenvalues --- 0.09123 0.09673 0.10961 0.13019 0.15670 Eigenvalues --- 0.15699 0.18023 0.22211 0.34417 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34446 0.34449 Eigenvalues --- 0.34598 0.34939 0.36257 0.39057 0.40900 Eigenvalues --- 0.42604 0.463021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D39 D4 D35 1 0.67431 -0.49702 0.18267 -0.18267 0.15162 D20 D42 D3 A12 A18 1 -0.15162 0.14331 -0.14331 -0.12658 -0.12658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00030 -0.00380 0.00100 -0.02599 2 R2 0.00082 0.00910 -0.02691 0.00552 3 R3 0.03306 0.06530 0.00000 0.00561 4 R4 -0.60963 -0.49702 0.00000 0.01744 5 R5 -0.00143 0.00340 0.00000 0.01913 6 R6 -0.04261 -0.07318 0.00009 0.02111 7 R7 -0.00389 -0.00068 0.00000 0.03441 8 R8 -0.00488 -0.00207 0.00000 0.04372 9 R9 0.57056 0.67431 0.00534 0.04445 10 R10 -0.00389 -0.00068 -0.00132 0.05499 11 R11 -0.00488 -0.00207 0.00000 0.05550 12 R12 -0.04261 -0.07318 0.00237 0.05717 13 R13 -0.00143 0.00340 0.00000 0.05792 14 R14 0.03306 0.06530 0.00495 0.07438 15 R15 0.00030 -0.00380 0.00000 0.07729 16 R16 0.00082 0.00910 0.00000 0.07867 17 A1 0.00381 0.01230 -0.00005 0.07928 18 A2 -0.00802 -0.00988 -0.00063 0.08117 19 A3 0.01978 0.02883 0.00000 0.08291 20 A4 0.00785 -0.02021 -0.00128 0.08371 21 A5 -0.17564 0.03125 0.00240 0.09123 22 A6 0.11681 0.09772 0.00000 0.09673 23 A7 -0.01922 -0.00874 0.00394 0.10961 24 A8 -0.00605 0.00066 0.00000 0.13019 25 A9 0.00832 0.01449 0.00000 0.15670 26 A10 0.01246 0.01763 0.00003 0.15699 27 A11 0.01819 0.00510 0.00000 0.18023 28 A12 -0.11023 -0.12658 -0.00104 0.22211 29 A13 0.00415 0.00527 0.00009 0.34417 30 A14 0.02296 0.03082 0.00000 0.34436 31 A15 -0.04183 -0.00678 0.00000 0.34436 32 A16 0.02296 0.03082 0.00000 0.34441 33 A17 -0.04183 -0.00678 0.00000 0.34441 34 A18 -0.11023 -0.12658 0.00016 0.34446 35 A19 0.00415 0.00527 -0.00015 0.34449 36 A20 0.01246 0.01763 0.00000 0.34598 37 A21 0.01819 0.00510 -0.00002 0.34939 38 A22 0.00832 0.01449 -0.00131 0.36257 39 A23 -0.00605 0.00066 0.00000 0.39057 40 A24 -0.01922 -0.00874 0.00000 0.40900 41 A25 0.11681 0.09772 0.00062 0.42604 42 A26 0.01978 0.02883 0.00023 0.46302 43 A27 -0.17564 0.03125 0.000001000.00000 44 A28 -0.00802 -0.00988 0.000001000.00000 45 A29 0.00785 -0.02021 0.000001000.00000 46 A30 0.00381 0.01230 0.000001000.00000 47 D1 -0.05713 0.04685 0.000001000.00000 48 D2 0.04189 0.00750 0.000001000.00000 49 D3 -0.01780 -0.14331 0.000001000.00000 50 D4 0.08122 -0.18267 0.000001000.00000 51 D5 -0.15225 -0.04668 0.000001000.00000 52 D6 -0.05322 -0.08604 0.000001000.00000 53 D7 -0.01627 -0.01222 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01327 0.01417 0.000001000.00000 56 D10 -0.00300 -0.02640 0.000001000.00000 57 D11 0.01327 -0.01417 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01627 0.01222 0.000001000.00000 61 D15 0.00300 0.02640 0.000001000.00000 62 D16 -0.02692 0.00753 0.000001000.00000 63 D17 -0.17837 -0.11463 0.000001000.00000 64 D18 -0.06462 -0.03029 0.000001000.00000 65 D19 0.07525 -0.02946 0.000001000.00000 66 D20 -0.07619 -0.15162 0.000001000.00000 67 D21 0.03755 -0.06728 0.000001000.00000 68 D22 -0.00290 -0.00701 0.000001000.00000 69 D23 -0.00499 -0.01719 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00208 -0.01018 0.000001000.00000 73 D27 0.00290 0.00701 0.000001000.00000 74 D28 0.00208 0.01018 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00499 0.01719 0.000001000.00000 77 D31 -0.03755 0.06728 0.000001000.00000 78 D32 0.06462 0.03029 0.000001000.00000 79 D33 -0.07525 0.02946 0.000001000.00000 80 D34 0.02692 -0.00753 0.000001000.00000 81 D35 0.07619 0.15162 0.000001000.00000 82 D36 0.17837 0.11463 0.000001000.00000 83 D37 0.05322 0.08604 0.000001000.00000 84 D38 -0.04189 -0.00750 0.000001000.00000 85 D39 -0.08122 0.18267 0.000001000.00000 86 D40 0.15225 0.04668 0.000001000.00000 87 D41 0.05713 -0.04685 0.000001000.00000 88 D42 0.01780 0.14331 0.000001000.00000 RFO step: Lambda0=3.805102743D-05 Lambda=-2.48106489D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04911696 RMS(Int)= 0.00152314 Iteration 2 RMS(Cart)= 0.00147064 RMS(Int)= 0.00061008 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00061008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061008 ClnCor: largest displacement from symmetrization is 6.49D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00003 0.00000 -0.00045 -0.00045 2.02750 R2 2.02282 -0.00020 0.00000 0.00314 0.00314 2.02596 R3 2.59355 -0.00010 0.00000 -0.00030 -0.00031 2.59324 R4 4.81859 -0.00980 0.00000 -0.16299 -0.16310 4.65549 R5 2.03360 -0.00016 0.00000 0.00115 0.00115 2.03474 R6 2.58282 0.00065 0.00000 0.00080 0.00081 2.58362 R7 2.02907 -0.00019 0.00000 -0.00040 -0.00040 2.02867 R8 2.02468 -0.00005 0.00000 -0.00007 -0.00007 2.02460 R9 5.00562 -0.01190 0.00000 -0.19706 -0.19695 4.80867 R10 2.02907 -0.00019 0.00000 -0.00040 -0.00040 2.02867 R11 2.02468 -0.00005 0.00000 -0.00007 -0.00007 2.02460 R12 2.58282 0.00065 0.00000 0.00080 0.00081 2.58362 R13 2.03360 -0.00016 0.00000 0.00115 0.00115 2.03474 R14 2.59355 -0.00010 0.00000 -0.00030 -0.00031 2.59324 R15 2.02795 0.00003 0.00000 -0.00045 -0.00045 2.02750 R16 2.02282 -0.00020 0.00000 0.00314 0.00314 2.02596 A1 2.03780 0.00006 0.00000 0.00135 0.00191 2.03971 A2 2.11471 0.00007 0.00000 -0.00208 -0.00212 2.11259 A3 1.69352 -0.00393 0.00000 -0.04518 -0.04516 1.64836 A4 2.12538 -0.00080 0.00000 -0.00625 -0.00910 2.11628 A5 1.48100 0.00733 0.00000 0.07537 0.07561 1.55661 A6 1.63226 0.00262 0.00000 0.03222 0.03242 1.66469 A7 2.03954 0.00050 0.00000 0.00243 0.00239 2.04192 A8 2.18237 -0.00134 0.00000 -0.01010 -0.01013 2.17224 A9 2.04413 0.00066 0.00000 0.00436 0.00427 2.04840 A10 2.10262 0.00014 0.00000 -0.00054 -0.00012 2.10250 A11 2.10805 0.00025 0.00000 0.00053 0.00009 2.10815 A12 1.59627 0.00302 0.00000 0.03888 0.03902 1.63530 A13 2.04183 -0.00023 0.00000 -0.00219 -0.00224 2.03959 A14 1.64604 -0.00404 0.00000 -0.03925 -0.03923 1.60681 A15 1.70266 0.00029 0.00000 0.00747 0.00719 1.70985 A16 1.64604 -0.00404 0.00000 -0.03925 -0.03923 1.60681 A17 1.70266 0.00029 0.00000 0.00747 0.00719 1.70985 A18 1.59627 0.00302 0.00000 0.03888 0.03902 1.63530 A19 2.04183 -0.00023 0.00000 -0.00219 -0.00224 2.03959 A20 2.10262 0.00014 0.00000 -0.00054 -0.00012 2.10250 A21 2.10805 0.00025 0.00000 0.00053 0.00009 2.10815 A22 2.04413 0.00066 0.00000 0.00436 0.00427 2.04840 A23 2.18237 -0.00134 0.00000 -0.01010 -0.01013 2.17224 A24 2.03954 0.00050 0.00000 0.00243 0.00239 2.04192 A25 1.63226 0.00262 0.00000 0.03222 0.03242 1.66469 A26 1.69352 -0.00393 0.00000 -0.04518 -0.04516 1.64836 A27 1.48100 0.00733 0.00000 0.07537 0.07561 1.55661 A28 2.11471 0.00007 0.00000 -0.00208 -0.00212 2.11259 A29 2.12538 -0.00080 0.00000 -0.00625 -0.00910 2.11628 A30 2.03780 0.00006 0.00000 0.00135 0.00191 2.03971 D1 -3.08998 0.00143 0.00000 0.01692 0.01693 -3.07305 D2 0.25594 0.00242 0.00000 0.03578 0.03575 0.29169 D3 -0.06232 -0.00580 0.00000 -0.05792 -0.05769 -0.12000 D4 -2.99958 -0.00481 0.00000 -0.03906 -0.03887 -3.03845 D5 1.44087 0.00442 0.00000 0.05049 0.05042 1.49129 D6 -1.49640 0.00541 0.00000 0.06935 0.06924 -1.42716 D7 -2.12938 0.00003 0.00000 0.00296 0.00371 -2.12567 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03125 0.00089 0.00000 0.01015 0.00880 2.04005 D10 2.12255 -0.00086 0.00000 -0.00719 -0.00509 2.11746 D11 -2.03125 -0.00089 0.00000 -0.01015 -0.00880 -2.04005 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12938 -0.00003 0.00000 -0.00296 -0.00371 2.12567 D15 -2.12255 0.00086 0.00000 0.00719 0.00509 -2.11746 D16 -0.19547 -0.00233 0.00000 -0.04341 -0.04340 -0.23887 D17 -3.06557 -0.00301 0.00000 -0.03354 -0.03343 -3.09900 D18 1.47774 -0.00522 0.00000 -0.06602 -0.06588 1.41186 D19 -3.13225 -0.00132 0.00000 -0.02430 -0.02432 3.12662 D20 0.28084 -0.00200 0.00000 -0.01442 -0.01435 0.26649 D21 -1.45904 -0.00421 0.00000 -0.04690 -0.04679 -1.50583 D22 -2.10671 -0.00015 0.00000 -0.00053 -0.00010 -2.10681 D23 2.11743 0.00080 0.00000 0.00801 0.00840 2.12583 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.05905 0.00096 0.00000 0.00854 0.00850 -2.05054 D27 2.10671 0.00015 0.00000 0.00053 0.00010 2.10681 D28 2.05905 -0.00096 0.00000 -0.00854 -0.00850 2.05054 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.11743 -0.00080 0.00000 -0.00801 -0.00840 -2.12583 D31 1.45904 0.00421 0.00000 0.04690 0.04679 1.50583 D32 -1.47774 0.00522 0.00000 0.06602 0.06588 -1.41186 D33 3.13225 0.00132 0.00000 0.02430 0.02432 -3.12662 D34 0.19547 0.00233 0.00000 0.04341 0.04340 0.23887 D35 -0.28084 0.00200 0.00000 0.01442 0.01435 -0.26649 D36 3.06557 0.00301 0.00000 0.03354 0.03343 3.09900 D37 1.49640 -0.00541 0.00000 -0.06935 -0.06924 1.42716 D38 -0.25594 -0.00242 0.00000 -0.03578 -0.03575 -0.29169 D39 2.99958 0.00481 0.00000 0.03906 0.03887 3.03845 D40 -1.44087 -0.00442 0.00000 -0.05049 -0.05042 -1.49129 D41 3.08998 -0.00143 0.00000 -0.01692 -0.01693 3.07305 D42 0.06232 0.00580 0.00000 0.05792 0.05769 0.12000 Item Value Threshold Converged? Maximum Force 0.011904 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.129910 0.001800 NO RMS Displacement 0.049119 0.001200 NO Predicted change in Energy=-9.872988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165704 -2.417248 0.367513 2 1 0 0.842064 -2.603880 1.179198 3 1 0 -0.098366 -3.256044 -0.245730 4 6 0 -0.494101 -1.219042 0.257434 5 1 0 -1.205952 -1.125019 -0.544934 6 6 0 -0.139453 -0.076894 0.919963 7 1 0 0.555897 -0.115197 1.736959 8 1 0 -0.720408 0.817758 0.820309 9 6 0 1.699469 0.510187 -0.738017 10 1 0 2.450684 0.489719 0.028611 11 1 0 1.333143 1.473360 -1.031181 12 6 0 1.472189 -0.591299 -1.515381 13 1 0 0.716903 -0.511143 -2.278588 14 6 0 1.946047 -1.848869 -1.237651 15 1 0 2.742566 -1.997139 -0.534303 16 1 0 1.659996 -2.694683 -1.831076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.072091 1.827607 0.000000 4 C 1.372282 2.133720 2.135219 0.000000 5 H 2.093766 3.058435 2.420235 1.076739 0.000000 6 C 2.423960 2.723277 3.386374 1.367195 2.093302 7 H 2.706856 2.566424 3.771477 2.123667 3.054650 8 H 3.384595 3.778588 4.256670 2.125229 2.423639 9 C 3.484897 3.756097 4.202268 2.965283 3.339559 10 H 3.713010 3.671765 4.539126 3.412328 4.038232 11 H 4.296055 4.663777 5.003340 3.499767 3.665380 12 C 2.930236 3.421738 3.343579 2.720887 2.898113 13 H 3.307403 4.043699 3.511647 2.898113 2.660784 14 C 2.463581 2.762242 2.672766 2.930236 3.307403 15 H 2.762242 2.629853 3.120739 3.421738 4.043699 16 H 2.672766 3.120739 2.433164 3.343579 3.511647 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.071374 1.827460 0.000000 9 C 2.544641 2.797208 2.894614 0.000000 10 H 2.797208 2.621946 3.284848 1.073527 0.000000 11 H 2.894614 3.284848 2.841637 1.071374 1.827460 12 C 2.965283 3.412328 3.499767 1.367195 2.123667 13 H 3.339559 4.038232 3.665380 2.093302 3.054650 14 C 3.484897 3.713010 4.296055 2.423960 2.706856 15 H 3.756097 3.671765 4.663777 2.723277 2.566424 16 H 4.202268 4.539126 5.003340 3.386374 3.771477 11 12 13 14 15 11 H 0.000000 12 C 2.125229 0.000000 13 H 2.423639 1.076739 0.000000 14 C 3.384595 1.372282 2.093766 0.000000 15 H 3.778588 2.133720 3.058435 1.072905 0.000000 16 H 4.256670 2.135219 2.420235 1.072091 1.827607 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 -0.193046 1.210956 1.231790 2 1 0 -1.259597 1.292708 1.314926 3 1 0 0.363384 2.127217 1.216582 4 6 0 0.435878 -0.001916 1.360443 5 1 0 1.512196 0.000055 1.330392 6 6 0 -0.193046 -1.212664 1.272320 7 1 0 -1.264139 -1.273708 1.310973 8 1 0 0.349443 -2.124528 1.420819 9 6 0 -0.193046 -1.212664 -1.272320 10 1 0 -1.264139 -1.273708 -1.310973 11 1 0 0.349443 -2.124528 -1.420819 12 6 0 0.435878 -0.001916 -1.360443 13 1 0 1.512196 0.000055 -1.330392 14 6 0 -0.193046 1.210956 -1.231790 15 1 0 -1.259597 1.292708 -1.314926 16 1 0 0.363384 2.127217 -1.216582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633158 3.2575650 2.1727413 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0205985238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000213 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583382490 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.019974949 0.004743343 -0.018848035 2 1 -0.000553005 -0.000289040 0.000502373 3 1 -0.005049944 -0.001119898 0.005390087 4 6 -0.007447883 -0.001828529 0.006981379 5 1 -0.002328628 -0.000490002 0.002756057 6 6 0.009238555 0.002069935 -0.009743444 7 1 -0.000655490 0.000534036 0.000463654 8 1 0.001507221 0.001068629 -0.000742829 9 6 -0.010276795 -0.004160392 0.007851678 10 1 0.000287715 0.000835156 -0.000386743 11 1 -0.001122928 0.000228947 0.001628525 12 6 0.007515553 0.002948587 -0.006509718 13 1 0.002862413 0.001167252 -0.001924208 14 6 -0.020219841 -0.008088949 0.017391758 15 1 0.000594077 0.000077169 -0.000531841 16 1 0.005674030 0.002303758 -0.004278694 ------------------------------------------------------------------- Cartesian Forces: Max 0.020219841 RMS 0.006902522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010270443 RMS 0.002639433 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02567 0.00568 0.00688 0.01697 0.01913 Eigenvalues --- 0.02136 0.03529 0.04593 0.04644 0.05451 Eigenvalues --- 0.05573 0.05746 0.05886 0.07577 0.07641 Eigenvalues --- 0.07915 0.07955 0.08091 0.08167 0.08414 Eigenvalues --- 0.09053 0.09328 0.10877 0.13520 0.15608 Eigenvalues --- 0.15637 0.18226 0.22232 0.34418 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34446 0.34449 Eigenvalues --- 0.34598 0.34939 0.36292 0.38943 0.40814 Eigenvalues --- 0.42666 0.463431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D4 D39 D35 1 0.64346 -0.52661 -0.18568 0.18568 0.15559 D20 D42 D3 D36 D17 1 -0.15559 0.14916 -0.14916 0.12170 -0.12170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00013 -0.00392 0.00278 -0.02567 2 R2 0.00082 0.00945 0.00000 0.00568 3 R3 0.03224 0.06497 -0.02339 0.00688 4 R4 -0.62267 -0.52661 0.00000 0.01697 5 R5 -0.00149 0.00354 0.00000 0.01913 6 R6 -0.04241 -0.07353 0.00097 0.02136 7 R7 -0.00407 -0.00076 0.00000 0.03529 8 R8 -0.00506 -0.00217 0.00449 0.04593 9 R9 0.56160 0.64346 0.00000 0.04644 10 R10 -0.00407 -0.00076 -0.00127 0.05451 11 R11 -0.00506 -0.00217 0.00000 0.05573 12 R12 -0.04241 -0.07353 0.00160 0.05746 13 R13 -0.00149 0.00354 0.00000 0.05886 14 R14 0.03224 0.06497 0.00000 0.07577 15 R15 0.00013 -0.00392 -0.00348 0.07641 16 R16 0.00082 0.00945 -0.00076 0.07915 17 A1 0.00435 0.00858 0.00000 0.07955 18 A2 -0.00361 -0.01375 -0.00073 0.08091 19 A3 0.01624 0.02261 0.00000 0.08167 20 A4 0.00427 -0.02604 0.00085 0.08414 21 A5 -0.16957 0.04340 0.00179 0.09053 22 A6 0.11987 0.10251 0.00000 0.09328 23 A7 -0.02114 -0.00828 0.00247 0.10877 24 A8 -0.00519 -0.00050 0.00000 0.13520 25 A9 0.00762 0.01528 0.00000 0.15608 26 A10 0.01179 0.01720 0.00025 0.15637 27 A11 0.02056 0.00649 0.00000 0.18226 28 A12 -0.10739 -0.12006 -0.00063 0.22232 29 A13 0.00394 0.00506 0.00031 0.34418 30 A14 0.01880 0.02525 0.00000 0.34436 31 A15 -0.04127 -0.00634 0.00000 0.34436 32 A16 0.01880 0.02525 0.00000 0.34441 33 A17 -0.04127 -0.00634 0.00000 0.34441 34 A18 -0.10739 -0.12006 0.00013 0.34446 35 A19 0.00394 0.00506 -0.00004 0.34449 36 A20 0.01179 0.01720 0.00000 0.34598 37 A21 0.02056 0.00649 -0.00008 0.34939 38 A22 0.00762 0.01528 -0.00214 0.36292 39 A23 -0.00519 -0.00050 0.00000 0.38943 40 A24 -0.02114 -0.00828 0.00000 0.40814 41 A25 0.11987 0.10251 -0.00140 0.42666 42 A26 0.01624 0.02261 0.00159 0.46343 43 A27 -0.16957 0.04340 0.000001000.00000 44 A28 -0.00361 -0.01375 0.000001000.00000 45 A29 0.00427 -0.02604 0.000001000.00000 46 A30 0.00435 0.00858 0.000001000.00000 47 D1 -0.05405 0.04943 0.000001000.00000 48 D2 0.04499 0.01291 0.000001000.00000 49 D3 -0.02160 -0.14916 0.000001000.00000 50 D4 0.07744 -0.18568 0.000001000.00000 51 D5 -0.14721 -0.03857 0.000001000.00000 52 D6 -0.04817 -0.07509 0.000001000.00000 53 D7 -0.01687 -0.00499 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00881 0.01261 0.000001000.00000 56 D10 -0.00806 -0.01760 0.000001000.00000 57 D11 0.00881 -0.01261 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01687 0.00499 0.000001000.00000 61 D15 0.00806 0.01760 0.000001000.00000 62 D16 -0.02954 -0.00074 0.000001000.00000 63 D17 -0.18177 -0.12170 0.000001000.00000 64 D18 -0.07024 -0.04085 0.000001000.00000 65 D19 0.07320 -0.03463 0.000001000.00000 66 D20 -0.07903 -0.15559 0.000001000.00000 67 D21 0.03250 -0.07474 0.000001000.00000 68 D22 -0.00504 -0.01009 0.000001000.00000 69 D23 -0.00768 -0.01897 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00264 -0.00888 0.000001000.00000 73 D27 0.00504 0.01009 0.000001000.00000 74 D28 0.00264 0.00888 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00768 0.01897 0.000001000.00000 77 D31 -0.03250 0.07474 0.000001000.00000 78 D32 0.07024 0.04085 0.000001000.00000 79 D33 -0.07320 0.03463 0.000001000.00000 80 D34 0.02954 0.00074 0.000001000.00000 81 D35 0.07903 0.15559 0.000001000.00000 82 D36 0.18177 0.12170 0.000001000.00000 83 D37 0.04817 0.07509 0.000001000.00000 84 D38 -0.04499 -0.01291 0.000001000.00000 85 D39 -0.07744 0.18568 0.000001000.00000 86 D40 0.14721 0.03857 0.000001000.00000 87 D41 0.05405 -0.04943 0.000001000.00000 88 D42 0.02160 0.14916 0.000001000.00000 RFO step: Lambda0=2.968543322D-04 Lambda=-2.05630012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04597845 RMS(Int)= 0.00251943 Iteration 2 RMS(Cart)= 0.00339567 RMS(Int)= 0.00046958 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00046958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046958 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00008 0.00000 0.00012 0.00012 2.02762 R2 2.02596 -0.00096 0.00000 -0.00117 -0.00117 2.02479 R3 2.59324 0.00202 0.00000 0.00337 0.00337 2.59660 R4 4.65549 -0.01005 0.00000 -0.14336 -0.14340 4.51209 R5 2.03474 -0.00056 0.00000 -0.00079 -0.00079 2.03395 R6 2.58362 0.00017 0.00000 0.00318 0.00319 2.58681 R7 2.02867 -0.00009 0.00000 -0.00010 -0.00010 2.02858 R8 2.02460 0.00014 0.00000 0.00078 0.00078 2.02538 R9 4.80867 -0.01027 0.00000 -0.22135 -0.22130 4.58737 R10 2.02867 -0.00009 0.00000 -0.00010 -0.00010 2.02858 R11 2.02460 0.00014 0.00000 0.00078 0.00078 2.02538 R12 2.58362 0.00017 0.00000 0.00318 0.00319 2.58681 R13 2.03474 -0.00056 0.00000 -0.00079 -0.00079 2.03395 R14 2.59324 0.00202 0.00000 0.00337 0.00337 2.59660 R15 2.02750 0.00008 0.00000 0.00012 0.00012 2.02762 R16 2.02596 -0.00096 0.00000 -0.00117 -0.00117 2.02479 A1 2.03971 -0.00015 0.00000 -0.00346 -0.00303 2.03668 A2 2.11259 -0.00016 0.00000 -0.00407 -0.00403 2.10856 A3 1.64836 -0.00312 0.00000 -0.03983 -0.03974 1.60862 A4 2.11628 -0.00062 0.00000 -0.00210 -0.00419 2.11209 A5 1.55661 0.00569 0.00000 0.06189 0.06179 1.61840 A6 1.66469 0.00252 0.00000 0.03020 0.03022 1.69491 A7 2.04192 0.00048 0.00000 0.00279 0.00266 2.04458 A8 2.17224 -0.00096 0.00000 -0.00902 -0.00911 2.16313 A9 2.04840 0.00024 0.00000 0.00077 0.00062 2.04902 A10 2.10250 0.00003 0.00000 -0.00313 -0.00272 2.09978 A11 2.10815 0.00022 0.00000 0.00085 0.00013 2.10828 A12 1.63530 0.00263 0.00000 0.04542 0.04543 1.68073 A13 2.03959 -0.00026 0.00000 -0.00378 -0.00378 2.03581 A14 1.60681 -0.00323 0.00000 -0.03621 -0.03612 1.57069 A15 1.70985 0.00052 0.00000 0.01112 0.01081 1.72066 A16 1.60681 -0.00323 0.00000 -0.03621 -0.03612 1.57069 A17 1.70985 0.00052 0.00000 0.01112 0.01081 1.72066 A18 1.63530 0.00263 0.00000 0.04542 0.04543 1.68073 A19 2.03959 -0.00026 0.00000 -0.00378 -0.00378 2.03581 A20 2.10250 0.00003 0.00000 -0.00313 -0.00272 2.09978 A21 2.10815 0.00022 0.00000 0.00085 0.00013 2.10828 A22 2.04840 0.00024 0.00000 0.00077 0.00062 2.04902 A23 2.17224 -0.00096 0.00000 -0.00902 -0.00911 2.16313 A24 2.04192 0.00048 0.00000 0.00279 0.00266 2.04458 A25 1.66469 0.00252 0.00000 0.03020 0.03022 1.69491 A26 1.64836 -0.00312 0.00000 -0.03983 -0.03974 1.60862 A27 1.55661 0.00569 0.00000 0.06189 0.06179 1.61840 A28 2.11259 -0.00016 0.00000 -0.00407 -0.00403 2.10856 A29 2.11628 -0.00062 0.00000 -0.00210 -0.00419 2.11209 A30 2.03971 -0.00015 0.00000 -0.00346 -0.00303 2.03668 D1 -3.07305 0.00140 0.00000 0.01743 0.01742 -3.05563 D2 0.29169 0.00267 0.00000 0.04636 0.04633 0.33802 D3 -0.12000 -0.00461 0.00000 -0.04453 -0.04442 -0.16443 D4 -3.03845 -0.00333 0.00000 -0.01560 -0.01551 -3.05396 D5 1.49129 0.00355 0.00000 0.04645 0.04642 1.53770 D6 -1.42716 0.00483 0.00000 0.07539 0.07533 -1.35183 D7 -2.12567 0.00028 0.00000 0.00594 0.00653 -2.11914 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04005 0.00023 0.00000 0.00054 -0.00043 2.03963 D10 2.11746 0.00005 0.00000 0.00540 0.00695 2.12442 D11 -2.04005 -0.00023 0.00000 -0.00054 0.00043 -2.03963 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12567 -0.00028 0.00000 -0.00594 -0.00653 2.11914 D15 -2.11746 -0.00005 0.00000 -0.00540 -0.00695 -2.12442 D16 -0.23887 -0.00258 0.00000 -0.05194 -0.05190 -0.29077 D17 -3.09900 -0.00249 0.00000 -0.02598 -0.02588 -3.12488 D18 1.41186 -0.00477 0.00000 -0.06747 -0.06739 1.34447 D19 3.12662 -0.00133 0.00000 -0.02314 -0.02315 3.10347 D20 0.26649 -0.00123 0.00000 0.00283 0.00286 0.26936 D21 -1.50583 -0.00352 0.00000 -0.03866 -0.03865 -1.54448 D22 -2.10681 0.00007 0.00000 0.00300 0.00349 -2.10332 D23 2.12583 0.00085 0.00000 0.01197 0.01255 2.13837 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.05054 0.00077 0.00000 0.00897 0.00906 -2.04149 D27 2.10681 -0.00007 0.00000 -0.00300 -0.00349 2.10332 D28 2.05054 -0.00077 0.00000 -0.00897 -0.00906 2.04149 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12583 -0.00085 0.00000 -0.01197 -0.01255 -2.13837 D31 1.50583 0.00352 0.00000 0.03866 0.03865 1.54448 D32 -1.41186 0.00477 0.00000 0.06747 0.06739 -1.34447 D33 -3.12662 0.00133 0.00000 0.02314 0.02315 -3.10347 D34 0.23887 0.00258 0.00000 0.05194 0.05190 0.29077 D35 -0.26649 0.00123 0.00000 -0.00283 -0.00286 -0.26936 D36 3.09900 0.00249 0.00000 0.02598 0.02588 3.12488 D37 1.42716 -0.00483 0.00000 -0.07539 -0.07533 1.35183 D38 -0.29169 -0.00267 0.00000 -0.04636 -0.04633 -0.33802 D39 3.03845 0.00333 0.00000 0.01560 0.01551 3.05396 D40 -1.49129 -0.00355 0.00000 -0.04645 -0.04642 -1.53770 D41 3.07305 -0.00140 0.00000 -0.01743 -0.01742 3.05563 D42 0.12000 0.00461 0.00000 0.04453 0.04442 0.16443 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.136474 0.001800 NO RMS Displacement 0.047598 0.001200 NO Predicted change in Energy=-8.162148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191029 -2.407898 0.340678 2 1 0 0.899606 -2.580840 1.127618 3 1 0 -0.117296 -3.263408 -0.225972 4 6 0 -0.495793 -1.220513 0.260418 5 1 0 -1.250293 -1.140256 -0.502964 6 6 0 -0.099577 -0.065156 0.878480 7 1 0 0.624342 -0.095281 1.670557 8 1 0 -0.682808 0.830086 0.794193 9 6 0 1.654716 0.494906 -0.703198 10 1 0 2.378466 0.464728 0.089031 11 1 0 1.302765 1.463985 -0.996008 12 6 0 1.475564 -0.591152 -1.516966 13 1 0 0.763481 -0.497353 -2.318590 14 6 0 1.916531 -1.857026 -1.215043 15 1 0 2.683750 -2.011247 -0.480974 16 1 0 1.681901 -2.689010 -1.848134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072971 0.000000 3 H 1.071472 1.825430 0.000000 4 C 1.374063 2.132994 2.133836 0.000000 5 H 2.096677 3.058781 2.422433 1.076319 0.000000 6 C 2.421182 2.718290 3.383629 1.368881 2.094844 7 H 2.702691 2.559015 3.766149 2.123521 3.054573 8 H 3.384347 3.774867 4.256435 2.127169 2.426294 9 C 3.414429 3.658181 4.182427 2.914773 3.339599 10 H 3.619418 3.541352 4.497449 3.336281 4.011772 11 H 4.244310 4.586168 4.995776 3.466979 3.680118 12 C 2.898524 3.359229 3.368208 2.727900 2.959732 13 H 3.324092 4.029367 3.578530 2.959732 2.786594 14 C 2.387694 2.654450 2.663198 2.898524 3.324092 15 H 2.654450 2.468841 3.078765 3.359229 4.029367 16 H 2.663198 3.078765 2.489669 3.368208 3.578530 6 7 8 9 10 6 C 0.000000 7 H 1.073476 0.000000 8 H 1.071784 1.825638 0.000000 9 C 2.427533 2.654185 2.796165 0.000000 10 H 2.654185 2.427299 3.162615 1.073476 0.000000 11 H 2.796165 3.162615 2.747572 1.071784 1.825638 12 C 2.914773 3.336281 3.466979 1.368881 2.123521 13 H 3.339599 4.011772 3.680118 2.094844 3.054573 14 C 3.414429 3.619418 4.244310 2.421182 2.702691 15 H 3.658181 3.541352 4.586168 2.718290 2.559015 16 H 4.182427 4.497449 4.995776 3.383629 3.766149 11 12 13 14 15 11 H 0.000000 12 C 2.127169 0.000000 13 H 2.426294 1.076319 0.000000 14 C 3.384347 1.374063 2.096677 0.000000 15 H 3.774867 2.132994 3.058781 1.072971 0.000000 16 H 4.256435 2.133836 2.422433 1.071472 1.825430 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 -0.190834 1.210152 1.193847 2 1 0 -1.260202 1.288077 1.234421 3 1 0 0.360866 2.127256 1.244835 4 6 0 0.433476 -0.002016 1.363950 5 1 0 1.509394 -0.000425 1.393297 6 6 0 -0.190834 -1.210948 1.213766 7 1 0 -1.262638 -1.270853 1.213650 8 1 0 0.341735 -2.127182 1.373786 9 6 0 -0.190834 -1.210948 -1.213766 10 1 0 -1.262638 -1.270853 -1.213650 11 1 0 0.341735 -2.127182 -1.373786 12 6 0 0.433476 -0.002016 -1.363950 13 1 0 1.509394 -0.000425 -1.393297 14 6 0 -0.190834 1.210152 -1.193847 15 1 0 -1.260202 1.288077 -1.234421 16 1 0 0.360866 2.127256 -1.244835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747576 3.3951962 2.2334642 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6496692366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591240384 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0020 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 0.015476610 0.005922521 -0.016417277 2 1 -0.001091869 -0.000425457 0.000901069 3 1 -0.003494973 -0.001284767 0.003971431 4 6 -0.005937767 -0.003576105 0.007309126 5 1 -0.002105932 -0.000533801 0.002309315 6 6 0.009582605 0.002858941 -0.009650087 7 1 -0.001599325 0.000183993 0.001269275 8 1 0.000939181 0.000611809 -0.000303409 9 6 -0.010467285 -0.003542039 0.008426979 10 1 0.001205094 0.001079311 -0.001259201 11 1 -0.000531519 0.000142285 0.001022580 12 6 0.008339754 0.000982030 -0.005563547 13 1 0.002446407 0.000919545 -0.001795093 14 6 -0.018123837 -0.004804509 0.013877029 15 1 0.001038998 0.000254828 -0.001020130 16 1 0.004323858 0.001211416 -0.003078060 ------------------------------------------------------------------- Cartesian Forces: Max 0.018123837 RMS 0.006076418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008150740 RMS 0.002099161 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02542 0.00573 0.01050 0.01632 0.01921 Eigenvalues --- 0.02157 0.03622 0.04787 0.04867 0.05370 Eigenvalues --- 0.05642 0.05799 0.05977 0.07307 0.07740 Eigenvalues --- 0.07944 0.08016 0.08065 0.08160 0.08450 Eigenvalues --- 0.09027 0.09032 0.10885 0.14081 0.15508 Eigenvalues --- 0.15533 0.18475 0.22296 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34447 0.34450 Eigenvalues --- 0.34598 0.34940 0.36306 0.38822 0.40744 Eigenvalues --- 0.42742 0.463391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D4 D39 D35 1 0.63686 -0.53398 -0.18458 0.18458 0.15814 D20 D3 D42 D36 D17 1 -0.15814 -0.14807 0.14807 0.12461 -0.12461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00003 -0.00394 0.00201 -0.02542 2 R2 0.00057 0.00868 0.00000 0.00573 3 R3 0.03165 0.06566 -0.01879 0.01050 4 R4 -0.63714 -0.53398 0.00000 0.01632 5 R5 -0.00167 0.00323 0.00000 0.01921 6 R6 -0.04207 -0.07442 0.00060 0.02157 7 R7 -0.00426 -0.00077 0.00000 0.03622 8 R8 -0.00522 -0.00218 0.00335 0.04787 9 R9 0.54973 0.63686 0.00000 0.04867 10 R10 -0.00426 -0.00077 -0.00144 0.05370 11 R11 -0.00522 -0.00218 0.00000 0.05642 12 R12 -0.04207 -0.07442 0.00153 0.05799 13 R13 -0.00167 0.00323 0.00000 0.05977 14 R14 0.03165 0.06566 0.00000 0.07307 15 R15 -0.00003 -0.00394 -0.00205 0.07740 16 R16 0.00057 0.00868 -0.00169 0.07944 17 A1 0.00431 0.00500 0.00000 0.08016 18 A2 -0.00004 -0.01650 0.00022 0.08065 19 A3 0.01239 0.02082 0.00000 0.08160 20 A4 0.00106 -0.02992 0.00051 0.08450 21 A5 -0.16318 0.04561 0.00160 0.09027 22 A6 0.12318 0.10268 0.00000 0.09032 23 A7 -0.02373 -0.00809 0.00139 0.10885 24 A8 -0.00413 0.00053 0.00000 0.14081 25 A9 0.00641 0.01492 0.00000 0.15508 26 A10 0.01193 0.01755 0.00003 0.15533 27 A11 0.02381 0.00904 0.00000 0.18475 28 A12 -0.10405 -0.11845 -0.00120 0.22296 29 A13 0.00405 0.00578 0.00011 0.34419 30 A14 0.01405 0.02206 0.00000 0.34436 31 A15 -0.04046 -0.00743 0.00000 0.34436 32 A16 0.01405 0.02206 0.00000 0.34441 33 A17 -0.04046 -0.00743 0.00000 0.34441 34 A18 -0.10405 -0.11845 0.00006 0.34447 35 A19 0.00405 0.00578 -0.00010 0.34450 36 A20 0.01193 0.01755 0.00000 0.34598 37 A21 0.02381 0.00904 -0.00022 0.34940 38 A22 0.00641 0.01492 -0.00070 0.36306 39 A23 -0.00413 0.00053 0.00000 0.38822 40 A24 -0.02373 -0.00809 0.00000 0.40744 41 A25 0.12318 0.10268 0.00081 0.42742 42 A26 0.01239 0.02082 0.00057 0.46339 43 A27 -0.16318 0.04561 0.000001000.00000 44 A28 -0.00004 -0.01650 0.000001000.00000 45 A29 0.00106 -0.02992 0.000001000.00000 46 A30 0.00431 0.00500 0.000001000.00000 47 D1 -0.05070 0.04833 0.000001000.00000 48 D2 0.04895 0.01182 0.000001000.00000 49 D3 -0.02478 -0.14807 0.000001000.00000 50 D4 0.07487 -0.18458 0.000001000.00000 51 D5 -0.14115 -0.03622 0.000001000.00000 52 D6 -0.04150 -0.07273 0.000001000.00000 53 D7 -0.01690 0.00085 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00563 0.00956 0.000001000.00000 56 D10 -0.01127 -0.00872 0.000001000.00000 57 D11 0.00563 -0.00956 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01690 -0.00085 0.000001000.00000 61 D15 0.01127 0.00872 0.000001000.00000 62 D16 -0.03299 -0.00027 0.000001000.00000 63 D17 -0.18529 -0.12461 0.000001000.00000 64 D18 -0.07650 -0.04213 0.000001000.00000 65 D19 0.07090 -0.03380 0.000001000.00000 66 D20 -0.08140 -0.15814 0.000001000.00000 67 D21 0.02739 -0.07566 0.000001000.00000 68 D22 -0.00707 -0.01283 0.000001000.00000 69 D23 -0.01046 -0.02186 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00339 -0.00903 0.000001000.00000 73 D27 0.00707 0.01283 0.000001000.00000 74 D28 0.00339 0.00903 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01046 0.02186 0.000001000.00000 77 D31 -0.02739 0.07566 0.000001000.00000 78 D32 0.07650 0.04213 0.000001000.00000 79 D33 -0.07090 0.03380 0.000001000.00000 80 D34 0.03299 0.00027 0.000001000.00000 81 D35 0.08140 0.15814 0.000001000.00000 82 D36 0.18529 0.12461 0.000001000.00000 83 D37 0.04150 0.07273 0.000001000.00000 84 D38 -0.04895 -0.01182 0.000001000.00000 85 D39 -0.07487 0.18458 0.000001000.00000 86 D40 0.14115 0.03622 0.000001000.00000 87 D41 0.05070 -0.04833 0.000001000.00000 88 D42 0.02478 0.14807 0.000001000.00000 RFO step: Lambda0=1.574449985D-04 Lambda=-1.44993340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.04357958 RMS(Int)= 0.00244551 Iteration 2 RMS(Cart)= 0.00326441 RMS(Int)= 0.00051785 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00051784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051784 ClnCor: largest displacement from symmetrization is 7.09D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02762 0.00001 0.00000 0.00011 0.00011 2.02773 R2 2.02479 -0.00007 0.00000 0.00175 0.00175 2.02654 R3 2.59660 0.00012 0.00000 -0.00042 -0.00042 2.59618 R4 4.51209 -0.00813 0.00000 -0.14921 -0.14922 4.36287 R5 2.03395 -0.00020 0.00000 0.00043 0.00043 2.03438 R6 2.58681 0.00085 0.00000 0.00649 0.00649 2.59330 R7 2.02858 -0.00015 0.00000 -0.00028 -0.00028 2.02830 R8 2.02538 0.00002 0.00000 0.00063 0.00063 2.02601 R9 4.58737 -0.00815 0.00000 -0.21978 -0.21978 4.36760 R10 2.02858 -0.00015 0.00000 -0.00028 -0.00028 2.02830 R11 2.02538 0.00002 0.00000 0.00063 0.00063 2.02601 R12 2.58681 0.00085 0.00000 0.00649 0.00649 2.59330 R13 2.03395 -0.00020 0.00000 0.00043 0.00043 2.03438 R14 2.59660 0.00012 0.00000 -0.00042 -0.00042 2.59618 R15 2.02762 0.00001 0.00000 0.00011 0.00011 2.02773 R16 2.02479 -0.00007 0.00000 0.00175 0.00175 2.02654 A1 2.03668 -0.00011 0.00000 -0.00448 -0.00434 2.03234 A2 2.10856 -0.00033 0.00000 -0.00690 -0.00695 2.10161 A3 1.60862 -0.00202 0.00000 -0.03317 -0.03299 1.57563 A4 2.11209 -0.00062 0.00000 -0.00372 -0.00607 2.10602 A5 1.61840 0.00416 0.00000 0.05952 0.05929 1.67769 A6 1.69491 0.00219 0.00000 0.03492 0.03498 1.72989 A7 2.04458 0.00049 0.00000 0.00300 0.00279 2.04737 A8 2.16313 -0.00134 0.00000 -0.01380 -0.01391 2.14921 A9 2.04902 0.00056 0.00000 0.00329 0.00305 2.05207 A10 2.09978 -0.00009 0.00000 -0.00545 -0.00540 2.09438 A11 2.10828 0.00007 0.00000 -0.00145 -0.00257 2.10571 A12 1.68073 0.00217 0.00000 0.04842 0.04841 1.72914 A13 2.03581 -0.00030 0.00000 -0.00640 -0.00647 2.02934 A14 1.57069 -0.00178 0.00000 -0.02269 -0.02250 1.54819 A15 1.72066 0.00057 0.00000 0.01651 0.01619 1.73685 A16 1.57069 -0.00178 0.00000 -0.02269 -0.02250 1.54819 A17 1.72066 0.00057 0.00000 0.01651 0.01619 1.73685 A18 1.68073 0.00217 0.00000 0.04842 0.04841 1.72914 A19 2.03581 -0.00030 0.00000 -0.00640 -0.00647 2.02934 A20 2.09978 -0.00009 0.00000 -0.00545 -0.00540 2.09438 A21 2.10828 0.00007 0.00000 -0.00145 -0.00257 2.10571 A22 2.04902 0.00056 0.00000 0.00329 0.00305 2.05207 A23 2.16313 -0.00134 0.00000 -0.01380 -0.01391 2.14921 A24 2.04458 0.00049 0.00000 0.00300 0.00279 2.04737 A25 1.69491 0.00219 0.00000 0.03492 0.03498 1.72989 A26 1.60862 -0.00202 0.00000 -0.03317 -0.03299 1.57563 A27 1.61840 0.00416 0.00000 0.05952 0.05929 1.67769 A28 2.10856 -0.00033 0.00000 -0.00690 -0.00695 2.10161 A29 2.11209 -0.00062 0.00000 -0.00372 -0.00607 2.10602 A30 2.03668 -0.00011 0.00000 -0.00448 -0.00434 2.03234 D1 -3.05563 0.00153 0.00000 0.02756 0.02751 -3.02812 D2 0.33802 0.00278 0.00000 0.06207 0.06197 0.39999 D3 -0.16443 -0.00354 0.00000 -0.04491 -0.04472 -0.20914 D4 -3.05396 -0.00229 0.00000 -0.01039 -0.01027 -3.06423 D5 1.53770 0.00263 0.00000 0.04659 0.04654 1.58425 D6 -1.35183 0.00388 0.00000 0.08111 0.08100 -1.27083 D7 -2.11914 0.00041 0.00000 0.00841 0.00910 -2.11005 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03963 0.00002 0.00000 -0.00294 -0.00385 2.03578 D10 2.12442 0.00039 0.00000 0.01135 0.01294 2.13736 D11 -2.03963 -0.00002 0.00000 0.00294 0.00385 -2.03578 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.11914 -0.00041 0.00000 -0.00841 -0.00910 2.11005 D15 -2.12442 -0.00039 0.00000 -0.01135 -0.01294 -2.13736 D16 -0.29077 -0.00309 0.00000 -0.07550 -0.07538 -0.36615 D17 -3.12488 -0.00181 0.00000 -0.02371 -0.02369 3.13462 D18 1.34447 -0.00389 0.00000 -0.07409 -0.07402 1.27045 D19 3.10347 -0.00183 0.00000 -0.04085 -0.04080 3.06267 D20 0.26936 -0.00054 0.00000 0.01093 0.01090 0.28026 D21 -1.54448 -0.00263 0.00000 -0.03945 -0.03943 -1.58391 D22 -2.10332 0.00018 0.00000 0.00526 0.00565 -2.09768 D23 2.13837 0.00074 0.00000 0.01432 0.01501 2.15338 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.04149 0.00056 0.00000 0.00906 0.00936 -2.03213 D27 2.10332 -0.00018 0.00000 -0.00526 -0.00565 2.09768 D28 2.04149 -0.00056 0.00000 -0.00906 -0.00936 2.03213 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13837 -0.00074 0.00000 -0.01432 -0.01501 -2.15338 D31 1.54448 0.00263 0.00000 0.03945 0.03943 1.58391 D32 -1.34447 0.00389 0.00000 0.07409 0.07402 -1.27045 D33 -3.10347 0.00183 0.00000 0.04085 0.04080 -3.06267 D34 0.29077 0.00309 0.00000 0.07550 0.07538 0.36615 D35 -0.26936 0.00054 0.00000 -0.01093 -0.01090 -0.28026 D36 3.12488 0.00181 0.00000 0.02371 0.02369 -3.13462 D37 1.35183 -0.00388 0.00000 -0.08111 -0.08100 1.27083 D38 -0.33802 -0.00278 0.00000 -0.06207 -0.06197 -0.39999 D39 3.05396 0.00229 0.00000 0.01039 0.01027 3.06423 D40 -1.53770 -0.00263 0.00000 -0.04659 -0.04654 -1.58425 D41 3.05563 -0.00153 0.00000 -0.02756 -0.02751 3.02812 D42 0.16443 0.00354 0.00000 0.04491 0.04472 0.20914 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.117630 0.001800 NO RMS Displacement 0.044868 0.001200 NO Predicted change in Energy=-6.556576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215462 -2.395873 0.311441 2 1 0 0.949819 -2.555619 1.077333 3 1 0 -0.131615 -3.268224 -0.206803 4 6 0 -0.499735 -1.223703 0.267285 5 1 0 -1.296516 -1.158204 -0.453688 6 6 0 -0.060325 -0.054834 0.836423 7 1 0 0.681040 -0.081178 1.612129 8 1 0 -0.648654 0.839151 0.772423 9 6 0 1.609921 0.478397 -0.669478 10 1 0 2.316218 0.440857 0.137845 11 1 0 1.277722 1.454152 -0.964406 12 6 0 1.483271 -0.590624 -1.520601 13 1 0 0.817926 -0.483163 -2.360077 14 6 0 1.883902 -1.863219 -1.192831 15 1 0 2.625751 -2.020573 -0.433695 16 1 0 1.702195 -2.682775 -1.860173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073028 0.000000 3 H 1.072397 1.823817 0.000000 4 C 1.373841 2.128705 2.130806 0.000000 5 H 2.098410 3.056601 2.422835 1.076546 0.000000 6 C 2.414980 2.707833 3.379242 1.372318 2.099995 7 H 2.695619 2.545802 3.758481 2.123252 3.055864 8 H 3.380027 3.764645 4.254026 2.129016 2.431563 9 C 3.341878 3.562631 4.157425 2.867982 3.342515 10 H 3.534169 3.424697 4.457347 3.273699 3.994841 11 H 4.192716 4.511594 4.986083 3.441994 3.702963 12 C 2.867515 3.300763 3.391676 2.744019 3.031116 13 H 3.340424 4.016000 3.646201 3.031116 2.925896 14 C 2.308732 2.550602 2.647375 2.867515 3.340424 15 H 2.550602 2.319100 3.034992 3.300763 4.016000 16 H 2.647375 3.034992 2.537566 3.391676 3.646201 6 7 8 9 10 6 C 0.000000 7 H 1.073329 0.000000 8 H 1.072117 1.822141 0.000000 9 C 2.311232 2.526198 2.703773 0.000000 10 H 2.526198 2.262707 3.058071 1.073329 0.000000 11 H 2.703773 3.058071 2.665657 1.072117 1.822141 12 C 2.867982 3.273699 3.441994 1.372318 2.123252 13 H 3.342515 3.994841 3.702963 2.099995 3.055864 14 C 3.341878 3.534169 4.192716 2.414980 2.695619 15 H 3.562631 3.424697 4.511594 2.707833 2.545802 16 H 4.157425 4.457347 4.986083 3.379242 3.758481 11 12 13 14 15 11 H 0.000000 12 C 2.129016 0.000000 13 H 2.431563 1.076546 0.000000 14 C 3.380027 1.373841 2.098410 0.000000 15 H 3.764645 2.128705 3.056601 1.073028 0.000000 16 H 4.254026 2.130806 2.422835 1.072397 1.823817 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 0.381793 1.160326 1.154366 2 1 0 -0.538955 1.711311 1.159550 3 1 0 1.281463 1.732634 1.268783 4 6 0 0.381793 -0.196166 1.372009 5 1 0 1.338297 -0.681739 1.462948 6 6 0 -0.715979 -0.990726 1.155616 7 1 0 -1.696908 -0.555726 1.131354 8 1 0 -0.669543 -2.047076 1.332828 9 6 0 -0.715979 -0.990726 -1.155616 10 1 0 -1.696908 -0.555726 -1.131354 11 1 0 -0.669543 -2.047076 -1.332828 12 6 0 0.381793 -0.196166 -1.372009 13 1 0 1.338297 -0.681739 -1.462948 14 6 0 0.381793 1.160326 -1.154366 15 1 0 -0.538955 1.711311 -1.159550 16 1 0 1.281463 1.732634 -1.268783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018263 3.5304197 2.2931100 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3496980108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972326 0.000000 0.000000 0.233629 Ang= 27.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597465286 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.009640975 0.004044886 -0.012213241 2 1 -0.001553342 -0.000750717 0.001206468 3 1 -0.001594824 -0.000751839 0.002894466 4 6 -0.004431297 -0.003972577 0.005920548 5 1 -0.001402913 -0.000264632 0.002101689 6 6 0.008841513 0.003836861 -0.008802302 7 1 -0.002643410 -0.000241979 0.002234103 8 1 0.000400460 0.000416865 0.000115181 9 6 -0.009962035 -0.002166221 0.008151057 10 1 0.002302180 0.001336914 -0.002224862 11 1 -0.000048354 0.000273580 0.000519834 12 6 0.007097293 -0.000292044 -0.004473677 13 1 0.002129850 0.000863212 -0.001083465 14 6 -0.013279103 -0.003272409 0.008451599 15 1 0.001455586 0.000209891 -0.001506395 16 1 0.003047420 0.000730210 -0.001291001 ------------------------------------------------------------------- Cartesian Forces: Max 0.013279103 RMS 0.004717329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005485604 RMS 0.001442147 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02542 0.00577 0.01357 0.01552 0.01934 Eigenvalues --- 0.02184 0.03740 0.04888 0.05026 0.05303 Eigenvalues --- 0.05829 0.05939 0.06098 0.06982 0.07778 Eigenvalues --- 0.07975 0.08002 0.08149 0.08204 0.08465 Eigenvalues --- 0.08823 0.09071 0.11020 0.14725 0.15369 Eigenvalues --- 0.15387 0.18742 0.22324 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34447 0.34450 Eigenvalues --- 0.34598 0.34943 0.36313 0.38721 0.40681 Eigenvalues --- 0.42715 0.463731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D4 D39 D35 1 0.65233 -0.52120 -0.18121 0.18121 0.16051 D20 D3 D42 D36 D17 1 -0.16051 -0.14086 0.14086 0.12360 -0.12360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00074 -0.00392 0.00005 -0.02542 2 R2 0.00143 0.00824 0.00000 0.00577 3 R3 0.02277 0.06510 -0.01286 0.01357 4 R4 -0.64381 -0.52120 0.00000 0.01552 5 R5 -0.00097 0.00314 0.00000 0.01934 6 R6 -0.02863 -0.07563 0.00005 0.02184 7 R7 -0.00329 -0.00075 0.00000 0.03740 8 R8 -0.00410 -0.00238 0.00131 0.04888 9 R9 0.57973 0.65233 0.00000 0.05026 10 R10 -0.00329 -0.00075 -0.00105 0.05303 11 R11 -0.00410 -0.00238 0.00000 0.05829 12 R12 -0.02863 -0.07563 -0.00085 0.05939 13 R13 -0.00097 0.00314 0.00000 0.06098 14 R14 0.02277 0.06510 0.00000 0.06982 15 R15 0.00074 -0.00392 0.00028 0.07778 16 R16 0.00143 0.00824 0.00138 0.07975 17 A1 0.00965 0.00183 0.00000 0.08002 18 A2 0.00110 -0.01898 -0.00088 0.08149 19 A3 -0.04369 0.02201 0.00000 0.08204 20 A4 -0.00548 -0.03376 -0.00039 0.08465 21 A5 -0.12013 0.04079 0.00000 0.08823 22 A6 0.14103 0.09883 0.00199 0.09071 23 A7 0.02072 -0.00795 -0.00010 0.11020 24 A8 0.01253 0.00222 0.00000 0.14725 25 A9 -0.03224 0.01511 0.00000 0.15369 26 A10 0.01132 0.01968 0.00022 0.15387 27 A11 0.02396 0.01281 0.00000 0.18742 28 A12 -0.09455 -0.12152 -0.00044 0.22324 29 A13 0.00598 0.00801 0.00017 0.34419 30 A14 -0.04483 0.02039 0.00000 0.34436 31 A15 0.02197 -0.00961 0.00000 0.34436 32 A16 -0.04483 0.02039 0.00000 0.34441 33 A17 0.02197 -0.00961 0.00000 0.34441 34 A18 -0.09455 -0.12152 -0.00010 0.34447 35 A19 0.00598 0.00801 -0.00018 0.34450 36 A20 0.01132 0.01968 0.00000 0.34598 37 A21 0.02396 0.01281 -0.00044 0.34943 38 A22 -0.03224 0.01511 -0.00112 0.36313 39 A23 0.01253 0.00222 0.00000 0.38721 40 A24 0.02072 -0.00795 0.00000 0.40681 41 A25 0.14103 0.09883 0.00164 0.42715 42 A26 -0.04369 0.02201 0.00166 0.46373 43 A27 -0.12013 0.04079 0.000001000.00000 44 A28 0.00110 -0.01898 0.000001000.00000 45 A29 -0.00548 -0.03376 0.000001000.00000 46 A30 0.00965 0.00183 0.000001000.00000 47 D1 0.02289 0.04338 0.000001000.00000 48 D2 0.02396 0.00303 0.000001000.00000 49 D3 0.04371 -0.14086 0.000001000.00000 50 D4 0.04478 -0.18121 0.000001000.00000 51 D5 -0.01126 -0.03831 0.000001000.00000 52 D6 -0.01019 -0.07866 0.000001000.00000 53 D7 -0.00716 0.00509 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00275 0.00696 0.000001000.00000 56 D10 -0.00441 -0.00186 0.000001000.00000 57 D11 0.00275 -0.00696 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00716 -0.00509 0.000001000.00000 61 D15 0.00441 0.00186 0.000001000.00000 62 D16 -0.00566 0.00851 0.000001000.00000 63 D17 -0.13979 -0.12360 0.000001000.00000 64 D18 -0.11164 -0.03529 0.000001000.00000 65 D19 -0.01272 -0.02840 0.000001000.00000 66 D20 -0.14685 -0.16051 0.000001000.00000 67 D21 -0.11870 -0.07221 0.000001000.00000 68 D22 0.00251 -0.01536 0.000001000.00000 69 D23 0.00305 -0.02652 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00054 -0.01116 0.000001000.00000 73 D27 -0.00251 0.01536 0.000001000.00000 74 D28 -0.00054 0.01116 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00305 0.02652 0.000001000.00000 77 D31 0.11870 0.07221 0.000001000.00000 78 D32 0.11164 0.03529 0.000001000.00000 79 D33 0.01272 0.02840 0.000001000.00000 80 D34 0.00566 -0.00851 0.000001000.00000 81 D35 0.14685 0.16051 0.000001000.00000 82 D36 0.13979 0.12360 0.000001000.00000 83 D37 0.01019 0.07866 0.000001000.00000 84 D38 -0.02396 -0.00303 0.000001000.00000 85 D39 -0.04478 0.18121 0.000001000.00000 86 D40 0.01126 0.03831 0.000001000.00000 87 D41 -0.02289 -0.04338 0.000001000.00000 88 D42 -0.04371 0.14086 0.000001000.00000 RFO step: Lambda0=1.006458708D-07 Lambda=-7.86580163D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.03905561 RMS(Int)= 0.00158189 Iteration 2 RMS(Cart)= 0.00174853 RMS(Int)= 0.00070676 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00070675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070675 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02773 -0.00009 0.00000 -0.00031 -0.00031 2.02742 R2 2.02654 -0.00027 0.00000 0.00224 0.00224 2.02877 R3 2.59618 0.00023 0.00000 0.00464 0.00465 2.60084 R4 4.36287 -0.00456 0.00000 -0.18452 -0.18447 4.17840 R5 2.03438 -0.00039 0.00000 0.00002 0.00002 2.03439 R6 2.59330 0.00199 0.00000 0.00948 0.00947 2.60278 R7 2.02830 -0.00021 0.00000 -0.00067 -0.00067 2.02763 R8 2.02601 0.00012 0.00000 0.00132 0.00132 2.02733 R9 4.36760 -0.00549 0.00000 -0.18978 -0.18983 4.17776 R10 2.02830 -0.00021 0.00000 -0.00067 -0.00067 2.02763 R11 2.02601 0.00012 0.00000 0.00132 0.00132 2.02733 R12 2.59330 0.00199 0.00000 0.00948 0.00947 2.60278 R13 2.03438 -0.00039 0.00000 0.00002 0.00002 2.03439 R14 2.59618 0.00023 0.00000 0.00464 0.00465 2.60084 R15 2.02773 -0.00009 0.00000 -0.00031 -0.00031 2.02742 R16 2.02654 -0.00027 0.00000 0.00224 0.00224 2.02877 A1 2.03234 -0.00029 0.00000 -0.01023 -0.01086 2.02148 A2 2.10161 -0.00041 0.00000 -0.01199 -0.01255 2.08906 A3 1.57563 -0.00050 0.00000 -0.01844 -0.01802 1.55761 A4 2.10602 -0.00034 0.00000 -0.00523 -0.00847 2.09755 A5 1.67769 0.00247 0.00000 0.05892 0.05861 1.73630 A6 1.72989 0.00131 0.00000 0.04532 0.04518 1.77507 A7 2.04737 0.00036 0.00000 0.00301 0.00275 2.05011 A8 2.14921 -0.00072 0.00000 -0.01463 -0.01489 2.13432 A9 2.05207 0.00011 0.00000 0.00141 0.00113 2.05320 A10 2.09438 -0.00039 0.00000 -0.01106 -0.01214 2.08224 A11 2.10571 0.00003 0.00000 -0.00453 -0.00611 2.09960 A12 1.72914 0.00138 0.00000 0.04609 0.04590 1.77504 A13 2.02934 -0.00036 0.00000 -0.01176 -0.01255 2.01678 A14 1.54819 0.00022 0.00000 0.00913 0.00951 1.55769 A15 1.73685 0.00039 0.00000 0.02114 0.02103 1.75788 A16 1.54819 0.00022 0.00000 0.00913 0.00951 1.55769 A17 1.73685 0.00039 0.00000 0.02114 0.02103 1.75788 A18 1.72914 0.00138 0.00000 0.04609 0.04590 1.77504 A19 2.02934 -0.00036 0.00000 -0.01176 -0.01255 2.01678 A20 2.09438 -0.00039 0.00000 -0.01106 -0.01214 2.08224 A21 2.10571 0.00003 0.00000 -0.00453 -0.00611 2.09960 A22 2.05207 0.00011 0.00000 0.00141 0.00113 2.05320 A23 2.14921 -0.00072 0.00000 -0.01463 -0.01489 2.13432 A24 2.04737 0.00036 0.00000 0.00301 0.00275 2.05011 A25 1.72989 0.00131 0.00000 0.04532 0.04518 1.77507 A26 1.57563 -0.00050 0.00000 -0.01844 -0.01802 1.55761 A27 1.67769 0.00247 0.00000 0.05892 0.05861 1.73630 A28 2.10161 -0.00041 0.00000 -0.01199 -0.01255 2.08906 A29 2.10602 -0.00034 0.00000 -0.00523 -0.00847 2.09755 A30 2.03234 -0.00029 0.00000 -0.01023 -0.01086 2.02148 D1 -3.02812 0.00152 0.00000 0.04755 0.04726 -2.98086 D2 0.39999 0.00253 0.00000 0.08851 0.08821 0.48820 D3 -0.20914 -0.00229 0.00000 -0.05387 -0.05350 -0.26264 D4 -3.06423 -0.00129 0.00000 -0.01292 -0.01255 -3.07678 D5 1.58425 0.00142 0.00000 0.04448 0.04447 1.62872 D6 -1.27083 0.00242 0.00000 0.08544 0.08542 -1.18541 D7 -2.11005 0.00038 0.00000 0.01110 0.01194 -2.09810 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03578 -0.00021 0.00000 -0.00908 -0.00999 2.02578 D10 2.13736 0.00059 0.00000 0.02018 0.02194 2.15930 D11 -2.03578 0.00021 0.00000 0.00908 0.00999 -2.02578 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.11005 -0.00038 0.00000 -0.01110 -0.01194 2.09810 D15 -2.13736 -0.00059 0.00000 -0.02018 -0.02194 -2.15930 D16 -0.36615 -0.00338 0.00000 -0.12070 -0.12033 -0.48648 D17 3.13462 -0.00097 0.00000 -0.03021 -0.03042 3.10419 D18 1.27045 -0.00238 0.00000 -0.08504 -0.08505 1.18540 D19 3.06267 -0.00241 0.00000 -0.07988 -0.07956 2.98312 D20 0.28026 0.00000 0.00000 0.01061 0.01036 0.29061 D21 -1.58391 -0.00141 0.00000 -0.04421 -0.04428 -1.62819 D22 -2.09768 0.00027 0.00000 0.00658 0.00656 -2.09111 D23 2.15338 0.00057 0.00000 0.01569 0.01612 2.16950 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.03213 0.00030 0.00000 0.00911 0.00955 -2.02258 D27 2.09768 -0.00027 0.00000 -0.00658 -0.00656 2.09111 D28 2.03213 -0.00030 0.00000 -0.00911 -0.00955 2.02258 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.15338 -0.00057 0.00000 -0.01569 -0.01612 -2.16950 D31 1.58391 0.00141 0.00000 0.04421 0.04428 1.62819 D32 -1.27045 0.00238 0.00000 0.08504 0.08505 -1.18540 D33 -3.06267 0.00241 0.00000 0.07988 0.07956 -2.98312 D34 0.36615 0.00338 0.00000 0.12070 0.12033 0.48648 D35 -0.28026 0.00000 0.00000 -0.01061 -0.01036 -0.29061 D36 -3.13462 0.00097 0.00000 0.03021 0.03042 -3.10419 D37 1.27083 -0.00242 0.00000 -0.08544 -0.08542 1.18541 D38 -0.39999 -0.00253 0.00000 -0.08851 -0.08821 -0.48820 D39 3.06423 0.00129 0.00000 0.01292 0.01255 3.07678 D40 -1.58425 -0.00142 0.00000 -0.04448 -0.04447 -1.62872 D41 3.02812 -0.00152 0.00000 -0.04755 -0.04726 2.98086 D42 0.20914 0.00229 0.00000 0.05387 0.05350 0.26264 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.122136 0.001800 NO RMS Displacement 0.038946 0.001200 NO Predicted change in Energy=-4.437681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244497 -2.383002 0.273290 2 1 0 0.992470 -2.535617 1.027136 3 1 0 -0.137294 -3.271337 -0.193264 4 6 0 -0.504502 -1.228373 0.279892 5 1 0 -1.342683 -1.176450 -0.393698 6 6 0 -0.027693 -0.045058 0.798988 7 1 0 0.706014 -0.072676 1.581414 8 1 0 -0.625895 0.844497 0.756739 9 6 0 1.569958 0.464996 -0.641460 10 1 0 2.283348 0.430892 0.159284 11 1 0 1.260156 1.446624 -0.943733 12 6 0 1.496912 -0.589416 -1.524591 13 1 0 0.882558 -0.466036 -2.399985 14 6 0 1.842391 -1.872870 -1.167378 15 1 0 2.569913 -2.032014 -0.395094 16 1 0 1.716235 -2.679593 -1.864414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072865 0.000000 3 H 1.073581 1.818523 0.000000 4 C 1.376303 2.123249 2.128949 0.000000 5 H 2.102327 3.052711 2.425219 1.076554 0.000000 6 C 2.411727 2.701050 3.377196 1.377331 2.105172 7 H 2.694771 2.540740 3.753942 2.120128 3.052302 8 H 3.377581 3.757312 4.252215 2.130471 2.433417 9 C 3.271805 3.481578 4.132285 2.831920 3.352493 10 H 3.476767 3.349583 4.437375 3.246507 4.004677 11 H 4.144725 4.451318 4.977472 3.430289 3.736018 12 C 2.831585 3.248611 3.411124 2.769492 3.112368 13 H 3.350862 4.005047 3.712065 3.112368 3.079217 14 C 2.211114 2.444891 2.612233 2.831585 3.350862 15 H 2.444891 2.182815 2.984230 3.248611 4.005047 16 H 2.612233 2.984230 2.564854 3.411124 3.712065 6 7 8 9 10 6 C 0.000000 7 H 1.072977 0.000000 8 H 1.072818 1.815291 0.000000 9 C 2.210777 2.444721 2.630732 0.000000 10 H 2.444721 2.182663 2.998619 1.072977 0.000000 11 H 2.630732 2.998619 2.609857 1.072818 1.815291 12 C 2.831920 3.246507 3.430289 1.377331 2.120128 13 H 3.352493 4.004677 3.736018 2.105172 3.052302 14 C 3.271805 3.476767 4.144725 2.411727 2.694771 15 H 3.481578 3.349583 4.451318 2.701050 2.540740 16 H 4.132285 4.437375 4.977472 3.377196 3.753942 11 12 13 14 15 11 H 0.000000 12 C 2.130471 0.000000 13 H 2.433417 1.076554 0.000000 14 C 3.377581 1.376303 2.102327 0.000000 15 H 3.757312 2.123249 3.052711 1.072865 0.000000 16 H 4.252215 2.128949 2.425219 1.073581 1.818523 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 -0.701493 0.996904 1.105557 2 1 0 -1.689587 0.579159 1.091407 3 1 0 -0.643283 2.054214 1.282427 4 6 0 0.376656 0.188289 1.384746 5 1 0 1.328787 0.666235 1.539608 6 6 0 0.376656 -1.160415 1.105389 7 1 0 -0.554245 -1.693804 1.091331 8 1 0 1.247414 -1.754472 1.304928 9 6 0 0.376656 -1.160415 -1.105389 10 1 0 -0.554245 -1.693804 -1.091331 11 1 0 1.247414 -1.754472 -1.304928 12 6 0 0.376656 0.188289 -1.384746 13 1 0 1.328787 0.666235 -1.539608 14 6 0 -0.701493 0.996904 -1.105557 15 1 0 -1.689587 0.579159 -1.091407 16 1 0 -0.643283 2.054214 -1.282427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5284529 3.6599867 2.3447986 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8800382210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.892429 0.000000 0.000000 -0.451187 Ang= -53.64 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601616958 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.003882231 0.001524234 -0.006294371 2 1 -0.001871520 -0.001067840 0.001796831 3 1 -0.000082328 -0.000122950 0.001440084 4 6 -0.002407440 -0.001563701 0.003081572 5 1 -0.000495992 -0.000081905 0.001141542 6 6 0.004832662 0.001827396 -0.005169429 7 1 -0.001805005 -0.000081161 0.002073012 8 1 0.000092883 0.000250881 -0.000003625 9 6 -0.005692486 -0.001532785 0.004320089 10 1 0.002059553 0.001152609 -0.001411290 11 1 -0.000091204 0.000192111 0.000162348 12 6 0.003530493 0.000332000 -0.002272094 13 1 0.001124385 0.000435405 -0.000319398 14 6 -0.006608487 -0.001824955 0.003164104 15 1 0.002131443 0.000210116 -0.001812257 16 1 0.001400811 0.000350545 0.000102880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608487 RMS 0.002477606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325135 RMS 0.000760843 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02503 0.00580 0.01460 0.01564 0.01954 Eigenvalues --- 0.02220 0.03893 0.04794 0.05130 0.05243 Eigenvalues --- 0.06046 0.06173 0.06275 0.06640 0.07718 Eigenvalues --- 0.07877 0.07962 0.08277 0.08316 0.08546 Eigenvalues --- 0.08752 0.09133 0.11237 0.15187 0.15190 Eigenvalues --- 0.15438 0.19051 0.22352 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34447 0.34452 Eigenvalues --- 0.34598 0.34943 0.36313 0.38644 0.40645 Eigenvalues --- 0.42627 0.463801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D4 D39 D35 1 0.66843 -0.50788 -0.17672 0.17672 0.16161 D20 D3 D42 A18 A12 1 -0.16161 -0.13216 0.13216 -0.12469 -0.12469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00085 -0.00395 -0.00079 -0.02503 2 R2 0.00162 0.00768 0.00000 0.00580 3 R3 0.02002 0.06440 0.00000 0.01460 4 R4 -0.64579 -0.50788 -0.00577 0.01564 5 R5 -0.00088 0.00296 0.00000 0.01954 6 R6 -0.02487 -0.07630 0.00008 0.02220 7 R7 -0.00319 -0.00082 0.00000 0.03893 8 R8 -0.00394 -0.00255 -0.00038 0.04794 9 R9 0.57606 0.66843 0.00000 0.05130 10 R10 -0.00319 -0.00082 0.00057 0.05243 11 R11 -0.00394 -0.00255 0.00005 0.06046 12 R12 -0.02487 -0.07630 0.00000 0.06173 13 R13 -0.00088 0.00296 0.00000 0.06275 14 R14 0.02002 0.06440 0.00000 0.06640 15 R15 0.00085 -0.00395 -0.00134 0.07718 16 R16 0.00162 0.00768 0.00000 0.07877 17 A1 0.01339 -0.00248 0.00046 0.07962 18 A2 0.00231 -0.02259 0.00000 0.08277 19 A3 -0.04184 0.02259 -0.00031 0.08316 20 A4 -0.01041 -0.03795 -0.00036 0.08546 21 A5 -0.11703 0.03521 0.00000 0.08752 22 A6 0.14057 0.09495 0.00258 0.09133 23 A7 0.02471 -0.00751 -0.00187 0.11237 24 A8 0.01520 0.00429 0.00000 0.15187 25 A9 -0.03885 0.01522 0.00030 0.15190 26 A10 0.01498 0.02339 0.00000 0.15438 27 A11 0.02841 0.01812 0.00000 0.19051 28 A12 -0.09566 -0.12469 0.00029 0.22352 29 A13 0.00759 0.01176 0.00028 0.34419 30 A14 -0.04486 0.01992 0.00000 0.34436 31 A15 0.02383 -0.01150 0.00000 0.34436 32 A16 -0.04486 0.01992 0.00000 0.34441 33 A17 0.02383 -0.01150 0.00000 0.34441 34 A18 -0.09566 -0.12469 -0.00003 0.34447 35 A19 0.00759 0.01176 0.00040 0.34452 36 A20 0.01498 0.02339 0.00000 0.34598 37 A21 0.02841 0.01812 -0.00002 0.34943 38 A22 -0.03885 0.01522 -0.00115 0.36313 39 A23 0.01520 0.00429 0.00000 0.38644 40 A24 0.02471 -0.00751 0.00000 0.40645 41 A25 0.14057 0.09495 0.00045 0.42627 42 A26 -0.04184 0.02259 0.00152 0.46380 43 A27 -0.11703 0.03521 0.000001000.00000 44 A28 0.00231 -0.02259 0.000001000.00000 45 A29 -0.01041 -0.03795 0.000001000.00000 46 A30 0.01339 -0.00248 0.000001000.00000 47 D1 0.02413 0.03729 0.000001000.00000 48 D2 0.02761 -0.00726 0.000001000.00000 49 D3 0.04152 -0.13216 0.000001000.00000 50 D4 0.04500 -0.17672 0.000001000.00000 51 D5 -0.01064 -0.03983 0.000001000.00000 52 D6 -0.00716 -0.08439 0.000001000.00000 53 D7 -0.00748 0.00795 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00175 0.00390 0.000001000.00000 56 D10 -0.00573 0.00405 0.000001000.00000 57 D11 0.00175 -0.00390 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00748 -0.00795 0.000001000.00000 61 D15 0.00573 -0.00405 0.000001000.00000 62 D16 -0.00866 0.01555 0.000001000.00000 63 D17 -0.13838 -0.12102 0.000001000.00000 64 D18 -0.11347 -0.02776 0.000001000.00000 65 D19 -0.01647 -0.02505 0.000001000.00000 66 D20 -0.14619 -0.16161 0.000001000.00000 67 D21 -0.12127 -0.06836 0.000001000.00000 68 D22 0.00491 -0.01570 0.000001000.00000 69 D23 0.00447 -0.03088 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00044 -0.01518 0.000001000.00000 73 D27 -0.00491 0.01570 0.000001000.00000 74 D28 0.00044 0.01518 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00447 0.03088 0.000001000.00000 77 D31 0.12127 0.06836 0.000001000.00000 78 D32 0.11347 0.02776 0.000001000.00000 79 D33 0.01647 0.02505 0.000001000.00000 80 D34 0.00866 -0.01555 0.000001000.00000 81 D35 0.14619 0.16161 0.000001000.00000 82 D36 0.13838 0.12102 0.000001000.00000 83 D37 0.00716 0.08439 0.000001000.00000 84 D38 -0.02761 0.00726 0.000001000.00000 85 D39 -0.04500 0.17672 0.000001000.00000 86 D40 0.01064 0.03983 0.000001000.00000 87 D41 -0.02413 -0.03729 0.000001000.00000 88 D42 -0.04152 0.13216 0.000001000.00000 RFO step: Lambda0=2.465196601D-05 Lambda=-2.03096093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01882305 RMS(Int)= 0.00069596 Iteration 2 RMS(Cart)= 0.00074195 RMS(Int)= 0.00044621 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00044621 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02742 0.00011 0.00000 0.00058 0.00058 2.02800 R2 2.02877 -0.00049 0.00000 0.00076 0.00076 2.02953 R3 2.60084 0.00065 0.00000 0.00944 0.00944 2.61028 R4 4.17840 -0.00064 0.00000 -0.13100 -0.13099 4.04740 R5 2.03439 -0.00033 0.00000 -0.00008 -0.00008 2.03431 R6 2.60278 0.00116 0.00000 0.00388 0.00388 2.60666 R7 2.02763 0.00028 0.00000 0.00158 0.00158 2.02921 R8 2.02733 0.00016 0.00000 0.00150 0.00150 2.02883 R9 4.17776 -0.00233 0.00000 -0.08772 -0.08773 4.09003 R10 2.02763 0.00028 0.00000 0.00158 0.00158 2.02921 R11 2.02733 0.00016 0.00000 0.00150 0.00150 2.02883 R12 2.60278 0.00116 0.00000 0.00388 0.00388 2.60666 R13 2.03439 -0.00033 0.00000 -0.00008 -0.00008 2.03431 R14 2.60084 0.00065 0.00000 0.00944 0.00944 2.61028 R15 2.02742 0.00011 0.00000 0.00058 0.00058 2.02800 R16 2.02877 -0.00049 0.00000 0.00076 0.00076 2.02953 A1 2.02148 -0.00044 0.00000 -0.01540 -0.01664 2.00484 A2 2.08906 -0.00051 0.00000 -0.01432 -0.01550 2.07357 A3 1.55761 0.00132 0.00000 0.02007 0.02036 1.57797 A4 2.09755 0.00005 0.00000 -0.00545 -0.00708 2.09047 A5 1.73630 0.00075 0.00000 0.03151 0.03147 1.76776 A6 1.77507 0.00013 0.00000 0.03257 0.03247 1.80753 A7 2.05011 0.00015 0.00000 0.00031 0.00014 2.05025 A8 2.13432 -0.00011 0.00000 -0.00911 -0.00935 2.12497 A9 2.05320 -0.00018 0.00000 -0.00107 -0.00123 2.05197 A10 2.08224 -0.00027 0.00000 -0.00716 -0.00817 2.07407 A11 2.09960 -0.00006 0.00000 -0.00882 -0.00941 2.09019 A12 1.77504 0.00042 0.00000 0.02450 0.02443 1.79947 A13 2.01678 -0.00032 0.00000 -0.01216 -0.01286 2.00392 A14 1.55769 0.00122 0.00000 0.03056 0.03062 1.58832 A15 1.75788 -0.00013 0.00000 0.00968 0.00984 1.76772 A16 1.55769 0.00122 0.00000 0.03056 0.03062 1.58832 A17 1.75788 -0.00013 0.00000 0.00968 0.00984 1.76772 A18 1.77504 0.00042 0.00000 0.02450 0.02443 1.79947 A19 2.01678 -0.00032 0.00000 -0.01216 -0.01286 2.00392 A20 2.08224 -0.00027 0.00000 -0.00716 -0.00817 2.07407 A21 2.09960 -0.00006 0.00000 -0.00882 -0.00941 2.09019 A22 2.05320 -0.00018 0.00000 -0.00107 -0.00123 2.05197 A23 2.13432 -0.00011 0.00000 -0.00911 -0.00935 2.12497 A24 2.05011 0.00015 0.00000 0.00031 0.00014 2.05025 A25 1.77507 0.00013 0.00000 0.03257 0.03247 1.80753 A26 1.55761 0.00132 0.00000 0.02007 0.02036 1.57797 A27 1.73630 0.00075 0.00000 0.03151 0.03147 1.76776 A28 2.08906 -0.00051 0.00000 -0.01432 -0.01550 2.07357 A29 2.09755 0.00005 0.00000 -0.00545 -0.00708 2.09047 A30 2.02148 -0.00044 0.00000 -0.01540 -0.01664 2.00484 D1 -2.98086 0.00157 0.00000 0.05662 0.05620 -2.92465 D2 0.48820 0.00209 0.00000 0.09111 0.09071 0.57891 D3 -0.26264 -0.00095 0.00000 -0.04128 -0.04095 -0.30360 D4 -3.07678 -0.00044 0.00000 -0.00679 -0.00644 -3.08322 D5 1.62872 0.00008 0.00000 0.01736 0.01745 1.64617 D6 -1.18541 0.00059 0.00000 0.05185 0.05196 -1.13345 D7 -2.09810 0.00020 0.00000 0.00661 0.00668 -2.09142 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.02578 -0.00016 0.00000 -0.00993 -0.01018 2.01560 D10 2.15930 0.00036 0.00000 0.01654 0.01686 2.17616 D11 -2.02578 0.00016 0.00000 0.00993 0.01018 -2.01560 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09810 -0.00020 0.00000 -0.00661 -0.00668 2.09142 D15 -2.15930 -0.00036 0.00000 -0.01654 -0.01686 -2.17616 D16 -0.48648 -0.00206 0.00000 -0.10438 -0.10416 -0.59064 D17 3.10419 -0.00034 0.00000 -0.03074 -0.03095 3.07324 D18 1.18540 -0.00044 0.00000 -0.05597 -0.05601 1.12938 D19 2.98312 -0.00160 0.00000 -0.07007 -0.06985 2.91327 D20 0.29061 0.00012 0.00000 0.00357 0.00335 0.29396 D21 -1.62819 0.00002 0.00000 -0.02166 -0.02171 -1.64990 D22 -2.09111 -0.00005 0.00000 -0.00225 -0.00252 -2.09363 D23 2.16950 0.00004 0.00000 0.00317 0.00306 2.17256 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.02258 0.00009 0.00000 0.00543 0.00558 -2.01700 D27 2.09111 0.00005 0.00000 0.00225 0.00252 2.09363 D28 2.02258 -0.00009 0.00000 -0.00543 -0.00558 2.01700 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16950 -0.00004 0.00000 -0.00317 -0.00306 -2.17256 D31 1.62819 -0.00002 0.00000 0.02166 0.02171 1.64990 D32 -1.18540 0.00044 0.00000 0.05597 0.05601 -1.12938 D33 -2.98312 0.00160 0.00000 0.07007 0.06985 -2.91327 D34 0.48648 0.00206 0.00000 0.10438 0.10416 0.59064 D35 -0.29061 -0.00012 0.00000 -0.00357 -0.00335 -0.29396 D36 -3.10419 0.00034 0.00000 0.03074 0.03095 -3.07324 D37 1.18541 -0.00059 0.00000 -0.05185 -0.05196 1.13345 D38 -0.48820 -0.00209 0.00000 -0.09111 -0.09071 -0.57891 D39 3.07678 0.00044 0.00000 0.00679 0.00644 3.08322 D40 -1.62872 -0.00008 0.00000 -0.01736 -0.01745 -1.64617 D41 2.98086 -0.00157 0.00000 -0.05662 -0.05620 2.92465 D42 0.26264 0.00095 0.00000 0.04128 0.04095 0.30360 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.071592 0.001800 NO RMS Displacement 0.018899 0.001200 NO Predicted change in Energy=-1.102980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264890 -2.375540 0.245355 2 1 0 0.997547 -2.536329 1.012856 3 1 0 -0.134681 -3.271175 -0.192387 4 6 0 -0.507186 -1.231091 0.291471 5 1 0 -1.364968 -1.184274 -0.357291 6 6 0 -0.012134 -0.040767 0.782139 7 1 0 0.697025 -0.067747 1.588015 8 1 0 -0.618719 0.844289 0.745137 9 6 0 1.551968 0.458576 -0.628061 10 1 0 2.288320 0.440278 0.153297 11 1 0 1.248981 1.440557 -0.938789 12 6 0 1.508842 -0.587468 -1.526188 13 1 0 0.920443 -0.454650 -2.417827 14 6 0 1.812689 -1.881401 -1.150147 15 1 0 2.556477 -2.038636 -0.392682 16 1 0 1.716891 -2.680055 -1.861772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073171 0.000000 3 H 1.073981 1.809572 0.000000 4 C 1.381301 2.118552 2.129512 0.000000 5 H 2.106831 3.047430 2.428159 1.076510 0.000000 6 C 2.411648 2.701946 3.376425 1.379384 2.106197 7 H 2.704697 2.552453 3.758127 2.117668 3.046746 8 H 3.376070 3.756669 4.248563 2.127311 2.426376 9 C 3.232900 3.459689 4.116508 2.817912 3.358688 10 H 3.468657 3.356356 4.445820 3.259972 4.030680 11 H 4.115001 4.437089 4.967097 3.425692 3.749747 12 C 2.807666 3.241330 3.417963 2.789714 3.159316 13 H 3.348449 4.013591 3.741481 3.159316 3.162477 14 C 2.141794 2.402492 2.577018 2.807666 3.348449 15 H 2.402492 2.157196 2.966749 3.241330 4.013591 16 H 2.577018 2.966749 2.562145 3.417963 3.741481 6 7 8 9 10 6 C 0.000000 7 H 1.073811 0.000000 8 H 1.073611 1.809264 0.000000 9 C 2.164353 2.432887 2.597370 0.000000 10 H 2.432887 2.201983 2.994057 1.073811 0.000000 11 H 2.597370 2.994057 2.584463 1.073611 1.809264 12 C 2.817912 3.259972 3.425692 1.379384 2.117668 13 H 3.358688 4.030680 3.749747 2.106197 3.046746 14 C 3.232900 3.468657 4.115001 2.411648 2.704697 15 H 3.459689 3.356356 4.437089 2.701946 2.552453 16 H 4.116508 4.445820 4.967097 3.376425 3.758127 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 2.426376 1.076510 0.000000 14 C 3.376070 1.381301 2.106831 0.000000 15 H 3.756669 2.118552 3.047430 1.073171 0.000000 16 H 4.248563 2.129512 2.428159 1.073981 1.809572 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 -0.177807 1.205646 1.070897 2 1 0 -1.248728 1.274675 1.078598 3 1 0 0.335590 2.125258 1.281073 4 6 0 0.413808 0.000227 1.394857 5 1 0 1.474060 0.001643 1.581238 6 6 0 -0.177807 -1.205975 1.082177 7 1 0 -1.249056 -1.277679 1.100991 8 1 0 0.338965 -2.123289 1.292231 9 6 0 -0.177807 -1.205975 -1.082177 10 1 0 -1.249056 -1.277679 -1.100991 11 1 0 0.338965 -2.123289 -1.292231 12 6 0 0.413808 0.000227 -1.394857 13 1 0 1.474060 0.001643 -1.581238 14 6 0 -0.177807 1.205646 -1.070897 15 1 0 -1.248728 1.274675 -1.078598 16 1 0 0.335590 2.125258 -1.281073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408828 3.7276829 2.3685008 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5782886640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973407 0.000000 0.000000 0.229083 Ang= 26.49 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602734360 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.002334236 -0.000451439 -0.002043561 2 1 -0.000726641 -0.000748177 0.001359604 3 1 0.000063921 0.000099751 0.000108434 4 6 -0.000770341 0.001516063 -0.000384972 5 1 0.000112823 0.000054142 0.000063257 6 6 -0.000550750 -0.000729561 0.000291235 7 1 0.000511982 0.000345348 -0.000137864 8 1 0.000197205 0.000288175 -0.000313205 9 6 0.000542039 -0.000380685 -0.000694028 10 1 -0.000267765 0.000096412 0.000565159 11 1 -0.000399817 0.000097574 0.000225072 12 6 -0.000833803 0.001495802 -0.000327755 13 1 0.000036497 0.000029775 0.000132073 14 6 -0.001877766 -0.001796132 0.001753997 15 1 0.001562172 -0.000017467 -0.000703999 16 1 0.000066008 0.000100418 0.000106553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334236 RMS 0.000851256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623174 RMS 0.000444765 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02513 0.00581 0.01403 0.01557 0.01975 Eigenvalues --- 0.02253 0.04035 0.04702 0.05132 0.05218 Eigenvalues --- 0.06214 0.06312 0.06414 0.06575 0.07596 Eigenvalues --- 0.07827 0.07920 0.08289 0.08299 0.08728 Eigenvalues --- 0.08801 0.09233 0.11325 0.15012 0.15024 Eigenvalues --- 0.15884 0.19243 0.22373 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34448 0.34451 Eigenvalues --- 0.34598 0.34943 0.36309 0.38607 0.40650 Eigenvalues --- 0.42571 0.463811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D4 D39 D35 1 0.65109 -0.52918 -0.17174 0.17174 0.15978 D20 D3 D42 D36 D17 1 -0.15978 -0.13207 0.13207 0.12435 -0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00104 -0.00321 0.00074 -0.02513 2 R2 0.00180 0.00716 0.00000 0.00581 3 R3 0.01823 0.06680 0.00000 0.01403 4 R4 -0.64351 -0.52918 -0.00091 0.01557 5 R5 -0.00075 0.00268 0.00000 0.01975 6 R6 -0.02256 -0.07636 -0.00005 0.02253 7 R7 -0.00297 -0.00045 0.00000 0.04035 8 R8 -0.00371 -0.00226 -0.00012 0.04702 9 R9 0.57863 0.65109 0.00096 0.05132 10 R10 -0.00297 -0.00045 0.00000 0.05218 11 R11 -0.00371 -0.00226 0.00141 0.06214 12 R12 -0.02256 -0.07636 0.00000 0.06312 13 R13 -0.00075 0.00268 0.00000 0.06414 14 R14 0.01823 0.06680 0.00000 0.06575 15 R15 0.00104 -0.00321 -0.00087 0.07596 16 R16 0.00180 0.00716 0.00000 0.07827 17 A1 0.01797 -0.01061 0.00026 0.07920 18 A2 0.00020 -0.02956 -0.00072 0.08289 19 A3 -0.03868 0.02855 0.00000 0.08299 20 A4 -0.01334 -0.04282 0.00000 0.08728 21 A5 -0.11591 0.03683 -0.00178 0.08801 22 A6 0.13968 0.09860 -0.00016 0.09233 23 A7 0.02940 -0.00711 -0.00152 0.11325 24 A8 0.01568 0.00437 0.00037 0.15012 25 A9 -0.04367 0.01456 0.00000 0.15024 26 A10 0.01904 0.02582 0.00000 0.15884 27 A11 0.03107 0.01978 0.00000 0.19243 28 A12 -0.09739 -0.12091 0.00073 0.22373 29 A13 0.00870 0.01223 0.00052 0.34419 30 A14 -0.04346 0.02387 0.00000 0.34436 31 A15 0.02490 -0.01133 0.00000 0.34436 32 A16 -0.04346 0.02387 0.00000 0.34441 33 A17 0.02490 -0.01133 0.00000 0.34441 34 A18 -0.09739 -0.12091 0.00058 0.34448 35 A19 0.00870 0.01223 0.00038 0.34451 36 A20 0.01904 0.02582 0.00000 0.34598 37 A21 0.03107 0.01978 0.00009 0.34943 38 A22 -0.04367 0.01456 -0.00027 0.36309 39 A23 0.01568 0.00437 0.00000 0.38607 40 A24 0.02940 -0.00711 0.00000 0.40650 41 A25 0.13968 0.09860 -0.00152 0.42571 42 A26 -0.03868 0.02855 0.00156 0.46381 43 A27 -0.11591 0.03683 0.000001000.00000 44 A28 0.00020 -0.02956 0.000001000.00000 45 A29 -0.01334 -0.04282 0.000001000.00000 46 A30 0.01797 -0.01061 0.000001000.00000 47 D1 0.02528 0.04581 0.000001000.00000 48 D2 0.02981 0.00614 0.000001000.00000 49 D3 0.04076 -0.13207 0.000001000.00000 50 D4 0.04529 -0.17174 0.000001000.00000 51 D5 -0.01130 -0.03667 0.000001000.00000 52 D6 -0.00677 -0.07635 0.000001000.00000 53 D7 -0.00977 0.00820 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00221 -0.00067 0.000001000.00000 56 D10 -0.00756 0.00887 0.000001000.00000 57 D11 0.00221 0.00067 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00977 -0.00820 0.000001000.00000 61 D15 0.00756 -0.00887 0.000001000.00000 62 D16 -0.00952 0.00069 0.000001000.00000 63 D17 -0.13552 -0.12435 0.000001000.00000 64 D18 -0.11259 -0.03435 0.000001000.00000 65 D19 -0.01942 -0.03474 0.000001000.00000 66 D20 -0.14542 -0.15978 0.000001000.00000 67 D21 -0.12249 -0.06979 0.000001000.00000 68 D22 0.00737 -0.01480 0.000001000.00000 69 D23 0.00556 -0.03153 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00181 -0.01673 0.000001000.00000 73 D27 -0.00737 0.01480 0.000001000.00000 74 D28 0.00181 0.01673 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00556 0.03153 0.000001000.00000 77 D31 0.12249 0.06979 0.000001000.00000 78 D32 0.11259 0.03435 0.000001000.00000 79 D33 0.01942 0.03474 0.000001000.00000 80 D34 0.00952 -0.00069 0.000001000.00000 81 D35 0.14542 0.15978 0.000001000.00000 82 D36 0.13552 0.12435 0.000001000.00000 83 D37 0.00677 0.07635 0.000001000.00000 84 D38 -0.02981 -0.00614 0.000001000.00000 85 D39 -0.04529 0.17174 0.000001000.00000 86 D40 0.01130 0.03667 0.000001000.00000 87 D41 -0.02528 -0.04581 0.000001000.00000 88 D42 -0.04076 0.13207 0.000001000.00000 RFO step: Lambda0=2.154341753D-05 Lambda=-1.92673913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00897956 RMS(Int)= 0.00005528 Iteration 2 RMS(Cart)= 0.00004702 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001470 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02800 0.00059 0.00000 0.00207 0.00207 2.03007 R2 2.02953 -0.00015 0.00000 -0.00128 -0.00128 2.02825 R3 2.61028 0.00162 0.00000 0.00357 0.00357 2.61385 R4 4.04740 -0.00103 0.00000 -0.00946 -0.00946 4.03794 R5 2.03431 -0.00013 0.00000 -0.00084 -0.00084 2.03347 R6 2.60666 -0.00022 0.00000 0.00102 0.00102 2.60768 R7 2.02921 0.00023 0.00000 0.00087 0.00087 2.03008 R8 2.02883 0.00014 0.00000 0.00068 0.00068 2.02951 R9 4.09003 -0.00059 0.00000 -0.04673 -0.04674 4.04330 R10 2.02921 0.00023 0.00000 0.00087 0.00087 2.03008 R11 2.02883 0.00014 0.00000 0.00068 0.00068 2.02951 R12 2.60666 -0.00022 0.00000 0.00102 0.00102 2.60768 R13 2.03431 -0.00013 0.00000 -0.00084 -0.00084 2.03347 R14 2.61028 0.00162 0.00000 0.00357 0.00357 2.61385 R15 2.02800 0.00059 0.00000 0.00207 0.00207 2.03007 R16 2.02953 -0.00015 0.00000 -0.00128 -0.00128 2.02825 A1 2.00484 -0.00022 0.00000 -0.00552 -0.00558 1.99927 A2 2.07357 -0.00019 0.00000 -0.00183 -0.00189 2.07168 A3 1.57797 0.00123 0.00000 0.01779 0.01780 1.59577 A4 2.09047 0.00001 0.00000 -0.00085 -0.00087 2.08960 A5 1.76776 -0.00007 0.00000 0.00013 0.00013 1.76789 A6 1.80753 -0.00031 0.00000 -0.00105 -0.00105 1.80649 A7 2.05025 0.00000 0.00000 -0.00026 -0.00027 2.04997 A8 2.12497 0.00032 0.00000 -0.00017 -0.00018 2.12479 A9 2.05197 -0.00029 0.00000 -0.00216 -0.00217 2.04980 A10 2.07407 0.00030 0.00000 0.00202 0.00202 2.07609 A11 2.09019 0.00011 0.00000 -0.00144 -0.00143 2.08875 A12 1.79947 -0.00023 0.00000 0.00653 0.00653 1.80600 A13 2.00392 -0.00007 0.00000 -0.00177 -0.00177 2.00215 A14 1.58832 -0.00004 0.00000 -0.00204 -0.00206 1.58626 A15 1.76772 -0.00039 0.00000 -0.00244 -0.00243 1.76529 A16 1.58832 -0.00004 0.00000 -0.00204 -0.00206 1.58626 A17 1.76772 -0.00039 0.00000 -0.00244 -0.00243 1.76529 A18 1.79947 -0.00023 0.00000 0.00653 0.00653 1.80600 A19 2.00392 -0.00007 0.00000 -0.00177 -0.00177 2.00215 A20 2.07407 0.00030 0.00000 0.00202 0.00202 2.07609 A21 2.09019 0.00011 0.00000 -0.00144 -0.00143 2.08875 A22 2.05197 -0.00029 0.00000 -0.00216 -0.00217 2.04980 A23 2.12497 0.00032 0.00000 -0.00017 -0.00018 2.12479 A24 2.05025 0.00000 0.00000 -0.00026 -0.00027 2.04997 A25 1.80753 -0.00031 0.00000 -0.00105 -0.00105 1.80649 A26 1.57797 0.00123 0.00000 0.01779 0.01780 1.59577 A27 1.76776 -0.00007 0.00000 0.00013 0.00013 1.76789 A28 2.07357 -0.00019 0.00000 -0.00183 -0.00189 2.07168 A29 2.09047 0.00001 0.00000 -0.00085 -0.00087 2.08960 A30 2.00484 -0.00022 0.00000 -0.00552 -0.00558 1.99927 D1 -2.92465 0.00086 0.00000 0.01894 0.01892 -2.90573 D2 0.57891 0.00084 0.00000 0.02746 0.02744 0.60636 D3 -0.30360 -0.00004 0.00000 0.00005 0.00005 -0.30355 D4 -3.08322 -0.00006 0.00000 0.00857 0.00857 -3.07464 D5 1.64617 -0.00035 0.00000 -0.00095 -0.00096 1.64521 D6 -1.13345 -0.00037 0.00000 0.00757 0.00756 -1.12589 D7 -2.09142 -0.00010 0.00000 -0.00297 -0.00298 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01560 0.00004 0.00000 -0.00165 -0.00164 2.01396 D10 2.17616 -0.00015 0.00000 -0.00132 -0.00134 2.17482 D11 -2.01560 -0.00004 0.00000 0.00165 0.00164 -2.01396 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09142 0.00010 0.00000 0.00297 0.00298 2.09440 D15 -2.17616 0.00015 0.00000 0.00132 0.00134 -2.17482 D16 -0.59064 0.00050 0.00000 -0.00582 -0.00583 -0.59647 D17 3.07324 -0.00019 0.00000 -0.00285 -0.00285 3.07039 D18 1.12938 0.00041 0.00000 -0.00374 -0.00374 1.12564 D19 2.91327 0.00042 0.00000 0.00233 0.00232 2.91558 D20 0.29396 -0.00027 0.00000 0.00530 0.00530 0.29926 D21 -1.64990 0.00033 0.00000 0.00441 0.00441 -1.64549 D22 -2.09363 -0.00026 0.00000 -0.00254 -0.00254 -2.09617 D23 2.17256 -0.00013 0.00000 0.00002 0.00002 2.17258 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01700 0.00013 0.00000 0.00256 0.00256 -2.01444 D27 2.09363 0.00026 0.00000 0.00254 0.00254 2.09617 D28 2.01700 -0.00013 0.00000 -0.00256 -0.00256 2.01444 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17256 0.00013 0.00000 -0.00002 -0.00002 -2.17258 D31 1.64990 -0.00033 0.00000 -0.00441 -0.00441 1.64549 D32 -1.12938 -0.00041 0.00000 0.00374 0.00374 -1.12564 D33 -2.91327 -0.00042 0.00000 -0.00233 -0.00232 -2.91558 D34 0.59064 -0.00050 0.00000 0.00582 0.00583 0.59647 D35 -0.29396 0.00027 0.00000 -0.00530 -0.00530 -0.29926 D36 -3.07324 0.00019 0.00000 0.00285 0.00285 -3.07039 D37 1.13345 0.00037 0.00000 -0.00757 -0.00756 1.12589 D38 -0.57891 -0.00084 0.00000 -0.02746 -0.02744 -0.60636 D39 3.08322 0.00006 0.00000 -0.00857 -0.00857 3.07464 D40 -1.64617 0.00035 0.00000 0.00095 0.00096 -1.64521 D41 2.92465 -0.00086 0.00000 -0.01894 -0.01892 2.90573 D42 0.30360 0.00004 0.00000 -0.00005 -0.00005 0.30355 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.025701 0.001800 NO RMS Displacement 0.008983 0.001200 NO Predicted change in Energy=-8.597001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267449 -2.376772 0.243916 2 1 0 0.987126 -2.546446 1.023223 3 1 0 -0.133726 -3.270360 -0.194878 4 6 0 -0.503859 -1.229540 0.290384 5 1 0 -1.360578 -1.181073 -0.358922 6 6 0 -0.003778 -0.037622 0.773543 7 1 0 0.706668 -0.060171 1.579033 8 1 0 -0.609619 0.848262 0.733834 9 6 0 1.542451 0.456016 -0.620544 10 1 0 2.276906 0.441132 0.163299 11 1 0 1.236607 1.437675 -0.930731 12 6 0 1.507153 -0.587520 -1.522753 13 1 0 0.917645 -0.453744 -2.412977 14 6 0 1.811630 -1.883788 -1.148325 15 1 0 2.570077 -2.041085 -0.403973 16 1 0 1.714231 -2.680395 -1.861004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074265 0.000000 3 H 1.073304 1.806690 0.000000 4 C 1.383190 2.119984 2.130123 0.000000 5 H 2.107980 3.047340 2.428415 1.076064 0.000000 6 C 2.413647 2.708954 3.377177 1.379926 2.104962 7 H 2.709629 2.563035 3.762756 2.119768 3.047227 8 H 3.377886 3.762630 4.248768 2.127227 2.424099 9 C 3.224532 3.467728 4.108119 2.803262 3.343065 10 H 3.461936 3.365802 4.440114 3.246529 4.016908 11 H 4.107197 4.444479 4.958315 3.410921 3.732315 12 C 2.803464 3.254200 3.413703 2.782773 3.151300 13 H 3.343631 4.023891 3.736130 3.151300 3.152531 14 C 2.136788 2.415480 2.572169 2.803464 3.343631 15 H 2.415480 2.190437 2.977480 3.254200 4.023891 16 H 2.572169 2.977480 2.557142 3.413703 3.736130 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.073969 1.808928 0.000000 9 C 2.139621 2.408967 2.572859 0.000000 10 H 2.408967 2.172845 2.970403 1.074270 0.000000 11 H 2.572859 2.970403 2.554748 1.073969 1.808928 12 C 2.803262 3.246529 3.410921 1.379926 2.119768 13 H 3.343065 4.016908 3.732315 2.104962 3.047227 14 C 3.224532 3.461936 4.107197 2.413647 2.709629 15 H 3.467728 3.365802 4.444479 2.708954 2.563035 16 H 4.108119 4.440114 4.958315 3.377177 3.762756 11 12 13 14 15 11 H 0.000000 12 C 2.127227 0.000000 13 H 2.424099 1.076064 0.000000 14 C 3.377886 1.383190 2.107980 0.000000 15 H 3.762630 2.119984 3.047340 1.074265 0.000000 16 H 4.248768 2.130123 2.428415 1.073304 1.806690 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 -0.177512 1.207415 1.068394 2 1 0 -1.248867 1.281736 1.095218 3 1 0 0.338533 2.124750 1.278571 4 6 0 0.412752 -0.001088 1.391387 5 1 0 1.472815 -0.001745 1.576265 6 6 0 -0.177512 -1.206232 1.069811 7 1 0 -1.249028 -1.281284 1.086423 8 1 0 0.340173 -2.124018 1.277374 9 6 0 -0.177512 -1.206232 -1.069811 10 1 0 -1.249028 -1.281284 -1.086423 11 1 0 0.340173 -2.124018 -1.277374 12 6 0 0.412752 -0.001088 -1.391387 13 1 0 1.472815 -0.001745 -1.576265 14 6 0 -0.177512 1.207415 -1.068394 15 1 0 -1.248867 1.281736 -1.095218 16 1 0 0.338533 2.124750 -1.278571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348872 3.7592727 2.3789585 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8330565121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000246 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602788453 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111307 0.001026364 -0.000067522 2 1 0.000039712 -0.000023628 0.000065579 3 1 -0.000387217 -0.000229705 -0.000360495 4 6 -0.000131048 -0.000605807 -0.000189731 5 1 -0.000079391 0.000000601 -0.000299883 6 6 -0.000503908 -0.000113561 0.001010156 7 1 -0.000395607 -0.000127778 0.000136106 8 1 0.000050456 -0.000020888 -0.000027611 9 6 0.001011566 0.000370258 -0.000356201 10 1 0.000188382 0.000058661 -0.000390421 11 1 -0.000021282 -0.000043790 0.000037068 12 6 0.000029168 -0.000554657 -0.000334182 13 1 -0.000279073 -0.000063148 -0.000119849 14 6 -0.000455274 0.000526229 0.001344915 15 1 0.000067869 -0.000014638 0.000040192 16 1 -0.000245660 -0.000184513 -0.000488123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344915 RMS 0.000439262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274541 RMS 0.000247093 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01968 0.00583 0.01397 0.01427 0.01981 Eigenvalues --- 0.02342 0.04062 0.04682 0.04910 0.05242 Eigenvalues --- 0.06283 0.06421 0.06601 0.06734 0.07528 Eigenvalues --- 0.07838 0.08035 0.08193 0.08296 0.08705 Eigenvalues --- 0.08968 0.09271 0.11219 0.14987 0.14992 Eigenvalues --- 0.15932 0.19273 0.22442 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34464 Eigenvalues --- 0.34598 0.34944 0.36402 0.38570 0.40648 Eigenvalues --- 0.42716 0.463941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D3 D42 D36 1 0.63692 -0.44434 0.15451 -0.15451 -0.15201 D17 D2 D38 D4 D39 1 0.15201 -0.14537 0.14537 0.13910 -0.13910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00104 -0.00021 -0.00124 -0.01968 2 R2 0.00171 -0.00510 0.00000 0.00583 3 R3 0.01847 -0.07493 0.00000 0.01397 4 R4 -0.64550 0.63692 0.00031 0.01427 5 R5 -0.00082 -0.00161 0.00000 0.01981 6 R6 -0.02237 0.06945 -0.00034 0.02342 7 R7 -0.00301 -0.00158 0.00000 0.04062 8 R8 -0.00375 0.00008 0.00026 0.04682 9 R9 0.57532 -0.44434 0.00053 0.04910 10 R10 -0.00301 -0.00158 0.00000 0.05242 11 R11 -0.00375 0.00008 0.00000 0.06283 12 R12 -0.02237 0.06945 0.00000 0.06421 13 R13 -0.00082 -0.00161 0.00000 0.06601 14 R14 0.01847 -0.07493 0.00081 0.06734 15 R15 0.00104 -0.00021 -0.00014 0.07528 16 R16 0.00171 -0.00510 0.00000 0.07838 17 A1 0.01881 0.03855 -0.00046 0.08035 18 A2 -0.00140 0.04250 0.00034 0.08193 19 A3 -0.03825 -0.08270 0.00000 0.08296 20 A4 -0.01342 0.05384 0.00000 0.08705 21 A5 -0.11473 -0.05594 0.00045 0.08968 22 A6 0.13961 -0.12016 -0.00020 0.09271 23 A7 0.02929 0.01006 0.00050 0.11219 24 A8 0.01686 0.00465 0.00000 0.14987 25 A9 -0.04497 -0.00903 -0.00022 0.14992 26 A10 0.01933 -0.02350 0.00000 0.15932 27 A11 0.03117 -0.00783 0.00000 0.19273 28 A12 -0.09703 0.07948 -0.00045 0.22442 29 A13 0.00870 -0.00025 0.00002 0.34419 30 A14 -0.04360 -0.02968 0.00000 0.34436 31 A15 0.02462 0.00745 0.00000 0.34436 32 A16 -0.04360 -0.02968 0.00000 0.34441 33 A17 0.02462 0.00745 0.00000 0.34441 34 A18 -0.09703 0.07948 0.00013 0.34444 35 A19 0.00870 -0.00025 -0.00022 0.34464 36 A20 0.01933 -0.02350 0.00000 0.34598 37 A21 0.03117 -0.00783 -0.00006 0.34944 38 A22 -0.04497 -0.00903 0.00082 0.36402 39 A23 0.01686 0.00465 0.00000 0.38570 40 A24 0.02929 0.01006 0.00000 0.40648 41 A25 0.13961 -0.12016 0.00086 0.42716 42 A26 -0.03825 -0.08270 -0.00017 0.46394 43 A27 -0.11473 -0.05594 0.000001000.00000 44 A28 -0.00140 0.04250 0.000001000.00000 45 A29 -0.01342 0.05384 0.000001000.00000 46 A30 0.01881 0.03855 0.000001000.00000 47 D1 0.02589 -0.12997 0.000001000.00000 48 D2 0.03171 -0.14537 0.000001000.00000 49 D3 0.03968 0.15451 0.000001000.00000 50 D4 0.04550 0.13910 0.000001000.00000 51 D5 -0.01112 0.02546 0.000001000.00000 52 D6 -0.00530 0.01005 0.000001000.00000 53 D7 -0.01077 -0.00003 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00364 0.01349 0.000001000.00000 56 D10 -0.00713 -0.01352 0.000001000.00000 57 D11 0.00364 -0.01349 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01077 0.00003 0.000001000.00000 61 D15 0.00713 0.01352 0.000001000.00000 62 D16 -0.01037 0.08594 0.000001000.00000 63 D17 -0.13654 0.15201 0.000001000.00000 64 D18 -0.11372 0.09036 0.000001000.00000 65 D19 -0.01953 0.06668 0.000001000.00000 66 D20 -0.14570 0.13276 0.000001000.00000 67 D21 -0.12288 0.07110 0.000001000.00000 68 D22 0.00758 0.02047 0.000001000.00000 69 D23 0.00576 0.02660 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00181 0.00613 0.000001000.00000 73 D27 -0.00758 -0.02047 0.000001000.00000 74 D28 0.00181 -0.00613 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00576 -0.02660 0.000001000.00000 77 D31 0.12288 -0.07110 0.000001000.00000 78 D32 0.11372 -0.09036 0.000001000.00000 79 D33 0.01953 -0.06668 0.000001000.00000 80 D34 0.01037 -0.08594 0.000001000.00000 81 D35 0.14570 -0.13276 0.000001000.00000 82 D36 0.13654 -0.15201 0.000001000.00000 83 D37 0.00530 -0.01005 0.000001000.00000 84 D38 -0.03171 0.14537 0.000001000.00000 85 D39 -0.04550 -0.13910 0.000001000.00000 86 D40 0.01112 -0.02546 0.000001000.00000 87 D41 -0.02589 0.12997 0.000001000.00000 88 D42 -0.03968 -0.15451 0.000001000.00000 RFO step: Lambda0=7.804652894D-05 Lambda=-4.29721915D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00479379 RMS(Int)= 0.00003399 Iteration 2 RMS(Cart)= 0.00003015 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002490 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 0.00008 0.00000 -0.00004 -0.00004 2.03002 R2 2.02825 0.00048 0.00000 0.00047 0.00047 2.02872 R3 2.61385 -0.00041 0.00000 -0.00542 -0.00542 2.60843 R4 4.03794 -0.00087 0.00000 0.04444 0.04443 4.08237 R5 2.03347 0.00024 0.00000 0.00035 0.00035 2.03381 R6 2.60768 0.00015 0.00000 0.00342 0.00343 2.61111 R7 2.03008 -0.00016 0.00000 -0.00049 -0.00049 2.02959 R8 2.02951 -0.00004 0.00000 -0.00022 -0.00022 2.02929 R9 4.04330 0.00127 0.00000 -0.00592 -0.00592 4.03738 R10 2.03008 -0.00016 0.00000 -0.00049 -0.00049 2.02959 R11 2.02951 -0.00004 0.00000 -0.00022 -0.00022 2.02929 R12 2.60768 0.00015 0.00000 0.00342 0.00343 2.61111 R13 2.03347 0.00024 0.00000 0.00035 0.00035 2.03381 R14 2.61385 -0.00041 0.00000 -0.00542 -0.00542 2.60843 R15 2.03007 0.00008 0.00000 -0.00004 -0.00004 2.03002 R16 2.02825 0.00048 0.00000 0.00047 0.00047 2.02872 A1 1.99927 0.00010 0.00000 0.00464 0.00456 2.00383 A2 2.07168 0.00009 0.00000 0.00452 0.00444 2.07612 A3 1.59577 0.00014 0.00000 -0.00565 -0.00563 1.59014 A4 2.08960 -0.00023 0.00000 0.00218 0.00208 2.09167 A5 1.76789 -0.00023 0.00000 -0.00725 -0.00724 1.76065 A6 1.80649 0.00020 0.00000 -0.00855 -0.00856 1.79793 A7 2.04997 0.00001 0.00000 0.00033 0.00033 2.05030 A8 2.12479 -0.00023 0.00000 0.00035 0.00035 2.12514 A9 2.04980 0.00022 0.00000 0.00015 0.00015 2.04995 A10 2.07609 -0.00011 0.00000 -0.00176 -0.00176 2.07433 A11 2.08875 0.00008 0.00000 0.00052 0.00052 2.08927 A12 1.80600 -0.00028 0.00000 0.00054 0.00054 1.80654 A13 2.00215 -0.00003 0.00000 0.00036 0.00036 2.00251 A14 1.58626 0.00041 0.00000 0.00050 0.00050 1.58676 A15 1.76529 0.00001 0.00000 0.00060 0.00060 1.76589 A16 1.58626 0.00041 0.00000 0.00050 0.00050 1.58676 A17 1.76529 0.00001 0.00000 0.00060 0.00060 1.76589 A18 1.80600 -0.00028 0.00000 0.00054 0.00054 1.80654 A19 2.00215 -0.00003 0.00000 0.00036 0.00036 2.00251 A20 2.07609 -0.00011 0.00000 -0.00176 -0.00176 2.07433 A21 2.08875 0.00008 0.00000 0.00052 0.00052 2.08927 A22 2.04980 0.00022 0.00000 0.00015 0.00015 2.04995 A23 2.12479 -0.00023 0.00000 0.00035 0.00035 2.12514 A24 2.04997 0.00001 0.00000 0.00033 0.00033 2.05030 A25 1.80649 0.00020 0.00000 -0.00855 -0.00856 1.79793 A26 1.59577 0.00014 0.00000 -0.00565 -0.00563 1.59014 A27 1.76789 -0.00023 0.00000 -0.00725 -0.00724 1.76065 A28 2.07168 0.00009 0.00000 0.00452 0.00444 2.07612 A29 2.08960 -0.00023 0.00000 0.00218 0.00208 2.09167 A30 1.99927 0.00010 0.00000 0.00464 0.00456 2.00383 D1 -2.90573 -0.00002 0.00000 -0.01366 -0.01369 -2.91941 D2 0.60636 -0.00003 0.00000 -0.01621 -0.01624 0.59012 D3 -0.30355 -0.00007 0.00000 0.01069 0.01071 -0.29283 D4 -3.07464 -0.00008 0.00000 0.00814 0.00816 -3.06648 D5 1.64521 -0.00033 0.00000 -0.00338 -0.00337 1.64184 D6 -1.12589 -0.00034 0.00000 -0.00593 -0.00592 -1.13180 D7 -2.09440 -0.00016 0.00000 -0.00163 -0.00163 -2.09603 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01396 0.00011 0.00000 0.00256 0.00254 2.01651 D10 2.17482 -0.00027 0.00000 -0.00420 -0.00418 2.17065 D11 -2.01396 -0.00011 0.00000 -0.00256 -0.00254 -2.01651 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09440 0.00016 0.00000 0.00163 0.00163 2.09603 D15 -2.17482 0.00027 0.00000 0.00420 0.00418 -2.17065 D16 -0.59647 -0.00019 0.00000 0.01017 0.01017 -0.58630 D17 3.07039 -0.00005 0.00000 0.01189 0.01189 3.08229 D18 1.12564 0.00010 0.00000 0.01051 0.01051 1.13615 D19 2.91558 -0.00016 0.00000 0.00758 0.00758 2.92316 D20 0.29926 -0.00002 0.00000 0.00931 0.00931 0.30857 D21 -1.64549 0.00013 0.00000 0.00792 0.00792 -1.63757 D22 -2.09617 0.00004 0.00000 0.00160 0.00160 -2.09457 D23 2.17258 -0.00002 0.00000 0.00105 0.00105 2.17362 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01444 -0.00006 0.00000 -0.00055 -0.00055 -2.01499 D27 2.09617 -0.00004 0.00000 -0.00160 -0.00160 2.09457 D28 2.01444 0.00006 0.00000 0.00055 0.00055 2.01499 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17258 0.00002 0.00000 -0.00105 -0.00105 -2.17362 D31 1.64549 -0.00013 0.00000 -0.00792 -0.00792 1.63757 D32 -1.12564 -0.00010 0.00000 -0.01051 -0.01051 -1.13615 D33 -2.91558 0.00016 0.00000 -0.00758 -0.00758 -2.92316 D34 0.59647 0.00019 0.00000 -0.01017 -0.01017 0.58630 D35 -0.29926 0.00002 0.00000 -0.00931 -0.00931 -0.30857 D36 -3.07039 0.00005 0.00000 -0.01189 -0.01189 -3.08229 D37 1.12589 0.00034 0.00000 0.00593 0.00592 1.13180 D38 -0.60636 0.00003 0.00000 0.01621 0.01624 -0.59012 D39 3.07464 0.00008 0.00000 -0.00814 -0.00816 3.06648 D40 -1.64521 0.00033 0.00000 0.00338 0.00337 -1.64184 D41 2.90573 0.00002 0.00000 0.01366 0.01369 2.91941 D42 0.30355 0.00007 0.00000 -0.01069 -0.01071 0.29283 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.017871 0.001800 NO RMS Displacement 0.004798 0.001200 NO Predicted change in Energy= 1.755829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259915 -2.378711 0.252915 2 1 0 0.983963 -2.545937 1.028664 3 1 0 -0.137224 -3.271073 -0.192604 4 6 0 -0.504588 -1.229999 0.288776 5 1 0 -1.357115 -1.180306 -0.366233 6 6 0 -0.002616 -0.037057 0.772629 7 1 0 0.707678 -0.062267 1.577828 8 1 0 -0.607726 0.849268 0.734826 9 6 0 1.541350 0.455858 -0.619418 10 1 0 2.276426 0.438560 0.163439 11 1 0 1.237122 1.438240 -0.928496 12 6 0 1.505825 -0.588170 -1.523821 13 1 0 0.910350 -0.456412 -2.410589 14 6 0 1.821087 -1.880303 -1.154644 15 1 0 2.575172 -2.037940 -0.405977 16 1 0 1.716766 -2.679182 -1.864169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073553 1.809524 0.000000 4 C 1.380323 2.120120 2.129006 0.000000 5 H 2.105779 3.048168 2.426847 1.076247 0.000000 6 C 2.412959 2.708020 3.377670 1.381738 2.106821 7 H 2.705882 2.558619 3.760947 2.120104 3.048402 8 H 3.377113 3.761281 4.249554 2.129073 2.427568 9 C 3.230763 3.469529 4.109720 2.802284 3.337999 10 H 3.465738 3.365457 4.440028 3.245587 4.012966 11 H 4.113367 4.446148 4.960645 3.410983 3.728671 12 C 2.813382 3.258891 3.416097 2.781944 3.144370 13 H 3.348515 4.024922 3.733522 3.144370 3.137645 14 C 2.160298 2.431188 2.587420 2.813382 3.348515 15 H 2.431188 2.201863 2.987179 3.258891 4.024922 16 H 2.587420 2.987179 2.565491 3.416097 3.733522 6 7 8 9 10 6 C 0.000000 7 H 1.074011 0.000000 8 H 1.073852 1.808822 0.000000 9 C 2.136490 2.406523 2.570462 0.000000 10 H 2.406523 2.170782 2.968753 1.074011 0.000000 11 H 2.570462 2.968753 2.552839 1.073852 1.808822 12 C 2.802284 3.245587 3.410983 1.381738 2.120104 13 H 3.337999 4.012966 3.728671 2.106821 3.048402 14 C 3.230763 3.465738 4.113367 2.412959 2.705882 15 H 3.469529 3.365457 4.446148 2.708020 2.558619 16 H 4.109720 4.440028 4.960645 3.377670 3.760947 11 12 13 14 15 11 H 0.000000 12 C 2.129073 0.000000 13 H 2.427568 1.076247 0.000000 14 C 3.377113 1.380323 2.105779 0.000000 15 H 3.761281 2.120120 3.048168 1.074242 0.000000 16 H 4.249554 2.129006 2.426847 1.073553 1.809524 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 0.371733 1.161767 1.080149 2 1 0 -0.557533 1.700311 1.100932 3 1 0 1.241944 1.756918 1.282746 4 6 0 0.371733 -0.183104 1.390972 5 1 0 1.324195 -0.651605 1.568822 6 6 0 -0.691692 -1.004186 1.068245 7 1 0 -1.685124 -0.596389 1.085391 8 1 0 -0.634121 -2.056093 1.276420 9 6 0 -0.691692 -1.004186 -1.068245 10 1 0 -1.685124 -0.596389 -1.085391 11 1 0 -0.634121 -2.056093 -1.276420 12 6 0 0.371733 -0.183104 -1.390972 13 1 0 1.324195 -0.651605 -1.568822 14 6 0 0.371733 1.161767 -1.080149 15 1 0 -0.557533 1.700311 -1.100932 16 1 0 1.241944 1.756918 -1.282746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343408 3.7436872 2.3741473 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6802814591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974041 0.000000 0.000000 0.226372 Ang= 26.17 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801138 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.001222867 0.001392815 0.000782159 2 1 0.000208208 0.000059503 -0.000334177 3 1 -0.000132454 -0.000058628 -0.000109854 4 6 0.000203078 -0.002842134 -0.000529599 5 1 -0.000125882 -0.000014023 0.000039033 6 6 0.002389940 0.001825427 -0.001098459 7 1 -0.000842298 -0.000197788 0.000851726 8 1 -0.000074207 -0.000036347 0.000035358 9 6 -0.001749460 0.000503913 0.002633642 10 1 0.000905509 0.000360205 -0.000724105 11 1 0.000048718 0.000002897 -0.000075473 12 6 0.000439960 -0.002766509 -0.000743173 13 1 0.000047034 0.000041181 -0.000116869 14 6 0.000326533 0.001887465 -0.000614787 15 1 -0.000343804 -0.000116729 0.000163520 16 1 -0.000078008 -0.000041246 -0.000158942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842134 RMS 0.001008060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703498 RMS 0.000430024 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06353 0.00582 0.01405 0.01655 0.01979 Eigenvalues --- 0.02417 0.04049 0.04655 0.05236 0.05485 Eigenvalues --- 0.06294 0.06406 0.06574 0.07015 0.07407 Eigenvalues --- 0.07845 0.08020 0.08150 0.08287 0.08700 Eigenvalues --- 0.09213 0.09634 0.11084 0.14998 0.15026 Eigenvalues --- 0.15869 0.19239 0.22442 0.34421 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34450 0.34460 Eigenvalues --- 0.34598 0.34944 0.36391 0.38580 0.40648 Eigenvalues --- 0.42777 0.464191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D20 D36 1 0.57623 -0.55282 0.13989 -0.13989 0.13334 D17 D4 D39 R12 R6 1 -0.13334 -0.13203 0.13203 -0.12525 -0.12525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00092 0.00260 -0.00216 -0.06353 2 R2 0.00161 0.00049 0.00000 0.00582 3 R3 0.01890 0.12416 0.00000 0.01405 4 R4 -0.64823 -0.55282 -0.00056 0.01655 5 R5 -0.00091 0.00026 0.00000 0.01979 6 R6 -0.02273 -0.12525 0.00024 0.02417 7 R7 -0.00314 -0.00409 0.00000 0.04049 8 R8 -0.00388 -0.00221 -0.00016 0.04655 9 R9 0.57076 0.57623 0.00000 0.05236 10 R10 -0.00314 -0.00409 -0.00028 0.05485 11 R11 -0.00388 -0.00221 0.00000 0.06294 12 R12 -0.02273 -0.12525 0.00000 0.06406 13 R13 -0.00091 0.00026 0.00000 0.06574 14 R14 0.01890 0.12416 -0.00060 0.07015 15 R15 0.00092 0.00260 -0.00049 0.07407 16 R16 0.00161 0.00049 0.00000 0.07845 17 A1 0.01729 -0.02401 -0.00019 0.08020 18 A2 -0.00085 -0.04692 0.00018 0.08150 19 A3 -0.03923 0.07177 0.00000 0.08287 20 A4 -0.01274 -0.03441 0.00000 0.08700 21 A5 -0.11413 0.03181 0.00001 0.09213 22 A6 0.14012 0.10690 0.00096 0.09634 23 A7 0.02774 -0.00766 0.00061 0.11084 24 A8 0.01760 0.00396 0.00000 0.14998 25 A9 -0.04459 0.00636 -0.00025 0.15026 26 A10 0.01936 0.04386 0.00000 0.15869 27 A11 0.03129 0.03070 0.00000 0.19239 28 A12 -0.09604 -0.09281 0.00004 0.22442 29 A13 0.00890 0.01666 -0.00003 0.34421 30 A14 -0.04440 -0.07393 0.00000 0.34436 31 A15 0.02399 -0.01208 0.00000 0.34436 32 A16 -0.04440 -0.07393 0.00000 0.34441 33 A17 0.02399 -0.01208 0.00000 0.34441 34 A18 -0.09604 -0.09281 -0.00017 0.34450 35 A19 0.00890 0.01666 0.00012 0.34460 36 A20 0.01936 0.04386 0.00000 0.34598 37 A21 0.03129 0.03070 0.00003 0.34944 38 A22 -0.04459 0.00636 0.00015 0.36391 39 A23 0.01760 0.00396 0.00000 0.38580 40 A24 0.02774 -0.00766 0.00000 0.40648 41 A25 0.14012 0.10690 0.00298 0.42777 42 A26 -0.03923 0.07177 -0.00038 0.46419 43 A27 -0.11413 0.03181 0.000001000.00000 44 A28 -0.00085 -0.04692 0.000001000.00000 45 A29 -0.01274 -0.03441 0.000001000.00000 46 A30 0.01729 -0.02401 0.000001000.00000 47 D1 0.02571 0.10969 0.000001000.00000 48 D2 0.03265 0.10033 0.000001000.00000 49 D3 0.03867 -0.12267 0.000001000.00000 50 D4 0.04560 -0.13203 0.000001000.00000 51 D5 -0.01082 -0.02411 0.000001000.00000 52 D6 -0.00388 -0.03347 0.000001000.00000 53 D7 -0.01010 0.01203 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00392 -0.00505 0.000001000.00000 56 D10 -0.00617 0.01708 0.000001000.00000 57 D11 0.00392 0.00505 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01010 -0.01203 0.000001000.00000 61 D15 0.00617 -0.01708 0.000001000.00000 62 D16 -0.01207 0.06120 0.000001000.00000 63 D17 -0.13844 -0.13334 0.000001000.00000 64 D18 -0.11552 -0.06739 0.000001000.00000 65 D19 -0.01962 0.05465 0.000001000.00000 66 D20 -0.14599 -0.13989 0.000001000.00000 67 D21 -0.12307 -0.07394 0.000001000.00000 68 D22 0.00768 -0.00986 0.000001000.00000 69 D23 0.00593 -0.00884 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00175 0.00101 0.000001000.00000 73 D27 -0.00768 0.00986 0.000001000.00000 74 D28 0.00175 -0.00101 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00593 0.00884 0.000001000.00000 77 D31 0.12307 0.07394 0.000001000.00000 78 D32 0.11552 0.06739 0.000001000.00000 79 D33 0.01962 -0.05465 0.000001000.00000 80 D34 0.01207 -0.06120 0.000001000.00000 81 D35 0.14599 0.13989 0.000001000.00000 82 D36 0.13844 0.13334 0.000001000.00000 83 D37 0.00388 0.03347 0.000001000.00000 84 D38 -0.03265 -0.10033 0.000001000.00000 85 D39 -0.04560 0.13203 0.000001000.00000 86 D40 0.01082 0.02411 0.000001000.00000 87 D41 -0.02571 -0.10969 0.000001000.00000 88 D42 -0.03867 0.12267 0.000001000.00000 RFO step: Lambda0=7.312658112D-05 Lambda=-6.69405268D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419803 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00011 0.00000 0.00014 0.00014 2.03017 R2 2.02872 0.00014 0.00000 0.00052 0.00052 2.02924 R3 2.60843 -0.00170 0.00000 0.00194 0.00194 2.61037 R4 4.08237 0.00045 0.00000 -0.03241 -0.03242 4.04996 R5 2.03381 0.00008 0.00000 0.00020 0.00020 2.03401 R6 2.61111 0.00160 0.00000 -0.00115 -0.00115 2.60996 R7 2.02959 0.00009 0.00000 0.00019 0.00019 2.02977 R8 2.02929 0.00001 0.00000 0.00011 0.00011 2.02940 R9 4.03738 -0.00100 0.00000 0.00799 0.00799 4.04538 R10 2.02959 0.00009 0.00000 0.00019 0.00019 2.02977 R11 2.02929 0.00001 0.00000 0.00011 0.00011 2.02940 R12 2.61111 0.00160 0.00000 -0.00115 -0.00115 2.60996 R13 2.03381 0.00008 0.00000 0.00020 0.00020 2.03401 R14 2.60843 -0.00170 0.00000 0.00194 0.00194 2.61037 R15 2.03002 -0.00011 0.00000 0.00014 0.00014 2.03017 R16 2.02872 0.00014 0.00000 0.00052 0.00052 2.02924 A1 2.00383 0.00003 0.00000 -0.00238 -0.00242 2.00141 A2 2.07612 0.00016 0.00000 -0.00140 -0.00145 2.07467 A3 1.59014 -0.00016 0.00000 0.00552 0.00552 1.59567 A4 2.09167 -0.00009 0.00000 -0.00344 -0.00348 2.08820 A5 1.76065 -0.00002 0.00000 0.00295 0.00296 1.76361 A6 1.79793 -0.00004 0.00000 0.00616 0.00616 1.80408 A7 2.05030 -0.00006 0.00000 -0.00067 -0.00067 2.04963 A8 2.12514 -0.00003 0.00000 -0.00104 -0.00104 2.12409 A9 2.04995 0.00009 0.00000 0.00032 0.00031 2.05026 A10 2.07433 -0.00024 0.00000 -0.00006 -0.00006 2.07427 A11 2.08927 -0.00004 0.00000 -0.00115 -0.00115 2.08812 A12 1.80654 -0.00005 0.00000 -0.00152 -0.00152 1.80502 A13 2.00251 -0.00008 0.00000 -0.00127 -0.00128 2.00123 A14 1.58676 0.00079 0.00000 0.00638 0.00638 1.59314 A15 1.76589 0.00001 0.00000 0.00040 0.00040 1.76629 A16 1.58676 0.00079 0.00000 0.00638 0.00638 1.59314 A17 1.76589 0.00001 0.00000 0.00040 0.00040 1.76629 A18 1.80654 -0.00005 0.00000 -0.00152 -0.00152 1.80502 A19 2.00251 -0.00008 0.00000 -0.00127 -0.00128 2.00123 A20 2.07433 -0.00024 0.00000 -0.00006 -0.00006 2.07427 A21 2.08927 -0.00004 0.00000 -0.00115 -0.00115 2.08812 A22 2.04995 0.00009 0.00000 0.00032 0.00031 2.05026 A23 2.12514 -0.00003 0.00000 -0.00104 -0.00104 2.12409 A24 2.05030 -0.00006 0.00000 -0.00067 -0.00067 2.04963 A25 1.79793 -0.00004 0.00000 0.00616 0.00616 1.80408 A26 1.59014 -0.00016 0.00000 0.00552 0.00552 1.59567 A27 1.76065 -0.00002 0.00000 0.00295 0.00296 1.76361 A28 2.07612 0.00016 0.00000 -0.00140 -0.00145 2.07467 A29 2.09167 -0.00009 0.00000 -0.00344 -0.00348 2.08820 A30 2.00383 0.00003 0.00000 -0.00238 -0.00242 2.00141 D1 -2.91941 -0.00025 0.00000 0.00792 0.00792 -2.91150 D2 0.59012 -0.00026 0.00000 0.01211 0.01210 0.60222 D3 -0.29283 0.00000 0.00000 -0.00823 -0.00822 -0.30105 D4 -3.06648 -0.00001 0.00000 -0.00404 -0.00403 -3.07051 D5 1.64184 -0.00009 0.00000 -0.00184 -0.00184 1.64000 D6 -1.13180 -0.00011 0.00000 0.00234 0.00234 -1.12946 D7 -2.09603 -0.00012 0.00000 -0.00104 -0.00105 -2.09709 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01651 0.00000 0.00000 -0.00088 -0.00089 2.01562 D10 2.17065 -0.00012 0.00000 -0.00016 -0.00016 2.17048 D11 -2.01651 0.00000 0.00000 0.00088 0.00089 -2.01562 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09603 0.00012 0.00000 0.00104 0.00105 2.09709 D15 -2.17065 0.00012 0.00000 0.00016 0.00016 -2.17048 D16 -0.58630 -0.00073 0.00000 -0.01288 -0.01287 -0.59918 D17 3.08229 0.00006 0.00000 -0.00734 -0.00734 3.07494 D18 1.13615 0.00010 0.00000 -0.00622 -0.00622 1.12993 D19 2.92316 -0.00071 0.00000 -0.00849 -0.00849 2.91467 D20 0.30857 0.00007 0.00000 -0.00296 -0.00296 0.30561 D21 -1.63757 0.00011 0.00000 -0.00184 -0.00183 -1.63940 D22 -2.09457 0.00003 0.00000 -0.00153 -0.00153 -2.09610 D23 2.17362 -0.00006 0.00000 -0.00171 -0.00171 2.17191 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01499 -0.00009 0.00000 -0.00018 -0.00019 -2.01518 D27 2.09457 -0.00003 0.00000 0.00153 0.00153 2.09610 D28 2.01499 0.00009 0.00000 0.00018 0.00019 2.01518 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17362 0.00006 0.00000 0.00171 0.00171 -2.17191 D31 1.63757 -0.00011 0.00000 0.00184 0.00183 1.63940 D32 -1.13615 -0.00010 0.00000 0.00622 0.00622 -1.12993 D33 -2.92316 0.00071 0.00000 0.00849 0.00849 -2.91467 D34 0.58630 0.00073 0.00000 0.01288 0.01287 0.59918 D35 -0.30857 -0.00007 0.00000 0.00296 0.00296 -0.30561 D36 -3.08229 -0.00006 0.00000 0.00734 0.00734 -3.07494 D37 1.13180 0.00011 0.00000 -0.00234 -0.00234 1.12946 D38 -0.59012 0.00026 0.00000 -0.01211 -0.01210 -0.60222 D39 3.06648 0.00001 0.00000 0.00404 0.00403 3.07051 D40 -1.64184 0.00009 0.00000 0.00184 0.00184 -1.64000 D41 2.91941 0.00025 0.00000 -0.00792 -0.00792 2.91150 D42 0.29283 0.00000 0.00000 0.00823 0.00822 0.30105 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.012426 0.001800 NO RMS Displacement 0.004198 0.001200 NO Predicted change in Energy= 3.085765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265866 -2.376393 0.247173 2 1 0 0.985713 -2.546833 1.026230 3 1 0 -0.134108 -3.268693 -0.196593 4 6 0 -0.503848 -1.230148 0.289445 5 1 0 -1.357031 -1.181290 -0.364948 6 6 0 -0.003754 -0.037578 0.774428 7 1 0 0.701251 -0.062442 1.584404 8 1 0 -0.610321 0.847765 0.735327 9 6 0 1.543269 0.456313 -0.620375 10 1 0 2.282962 0.442524 0.158326 11 1 0 1.238210 1.437913 -0.931316 12 6 0 1.506472 -0.588348 -1.523067 13 1 0 0.911885 -0.456933 -2.410612 14 6 0 1.814642 -1.881942 -1.149209 15 1 0 2.573100 -2.040055 -0.404965 16 1 0 1.712077 -2.679293 -1.861121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074318 0.000000 3 H 1.073828 1.808418 0.000000 4 C 1.381348 2.120213 2.128052 0.000000 5 H 2.106361 3.047709 2.425104 1.076354 0.000000 6 C 2.412623 2.709024 3.376385 1.381132 2.106564 7 H 2.707788 2.562163 3.761625 2.119603 3.047674 8 H 3.376565 3.762346 4.247408 2.127879 2.425952 9 C 3.226240 3.470023 4.107171 2.804035 3.340468 10 H 3.467400 3.372294 4.443121 3.252896 4.019967 11 H 4.108920 4.446790 4.957340 3.412268 3.730452 12 C 2.805344 3.256649 3.411053 2.781815 3.145229 13 H 3.341480 4.023060 3.728535 3.145229 3.139652 14 C 2.143145 2.421102 2.574525 2.805344 3.341480 15 H 2.421102 2.196574 2.980259 3.256649 4.023060 16 H 2.574525 2.980259 2.554691 3.411053 3.728535 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.073911 1.808211 0.000000 9 C 2.140721 2.416434 2.574706 0.000000 10 H 2.416434 2.188721 2.977958 1.074110 0.000000 11 H 2.574706 2.977958 2.557936 1.073911 1.808211 12 C 2.804035 3.252896 3.412268 1.381132 2.119603 13 H 3.340468 4.019967 3.730452 2.106564 3.047674 14 C 3.226240 3.467400 4.108920 2.412623 2.707788 15 H 3.470023 3.372294 4.446790 2.709024 2.562163 16 H 4.107171 4.443121 4.957340 3.376385 3.761625 11 12 13 14 15 11 H 0.000000 12 C 2.127879 0.000000 13 H 2.425952 1.076354 0.000000 14 C 3.376565 1.381348 2.106361 0.000000 15 H 3.762346 2.120213 3.047709 1.074318 0.000000 16 H 4.247408 2.128052 2.425104 1.073828 1.808418 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 0.371276 1.161546 1.071572 2 1 0 -0.557375 1.701039 1.098287 3 1 0 1.241306 1.756367 1.277346 4 6 0 0.371276 -0.182384 1.390907 5 1 0 1.324287 -0.649605 1.569826 6 6 0 -0.691195 -1.004534 1.070360 7 1 0 -1.685649 -0.599322 1.094360 8 1 0 -0.630705 -2.056250 1.278968 9 6 0 -0.691195 -1.004534 -1.070360 10 1 0 -1.685649 -0.599322 -1.094360 11 1 0 -0.630705 -2.056250 -1.278968 12 6 0 0.371276 -0.182384 -1.390907 13 1 0 1.324287 -0.649605 -1.569826 14 6 0 0.371276 1.161546 -1.071572 15 1 0 -0.557375 1.701039 -1.098287 16 1 0 1.241306 1.756367 -1.277346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359115 3.7531492 2.3779116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7818344713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000306 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799497 A.U. after 11 cycles NFock= 11 Conv=0.13D-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 0.000082401 0.000056635 0.000062398 2 1 0.000103184 0.000081297 -0.000142787 3 1 -0.000042973 -0.000057568 -0.000036050 4 6 0.000000339 -0.000413694 -0.000324721 5 1 0.000001147 0.000052940 -0.000024090 6 6 0.000180509 0.000365147 0.000118960 7 1 -0.000004811 -0.000032832 0.000135288 8 1 0.000054197 0.000067472 -0.000126191 9 6 -0.000017765 0.000301848 0.000297724 10 1 0.000138565 0.000012941 0.000006020 11 1 -0.000143746 0.000004278 0.000052276 12 6 -0.000167862 -0.000467392 -0.000173071 13 1 -0.000040390 0.000039680 0.000013360 14 6 0.000036210 0.000041888 0.000104044 15 1 -0.000166165 -0.000004693 0.000100059 16 1 -0.000012841 -0.000047948 -0.000063218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467392 RMS 0.000152869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415433 RMS 0.000091334 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06211 0.00583 0.01400 0.01591 0.01982 Eigenvalues --- 0.02502 0.04070 0.04592 0.05256 0.05259 Eigenvalues --- 0.06277 0.06423 0.06596 0.06781 0.07317 Eigenvalues --- 0.07846 0.07878 0.08104 0.08282 0.08686 Eigenvalues --- 0.08988 0.09541 0.10717 0.14977 0.14997 Eigenvalues --- 0.15906 0.19254 0.22508 0.34419 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34443 0.34472 Eigenvalues --- 0.34598 0.34943 0.36349 0.38574 0.40644 Eigenvalues --- 0.41610 0.463941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D35 D20 D36 1 0.55965 -0.54414 0.14441 -0.14441 0.13315 D17 D39 D4 R12 R6 1 -0.13315 0.13103 -0.13103 -0.12634 -0.12634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00101 0.00331 -0.00016 -0.06211 2 R2 0.00171 -0.00057 0.00000 0.00583 3 R3 0.01852 0.12276 0.00000 0.01400 4 R4 -0.64626 -0.54414 -0.00010 0.01591 5 R5 -0.00083 0.00016 0.00000 0.01982 6 R6 -0.02250 -0.12634 -0.00001 0.02502 7 R7 -0.00305 -0.00499 0.00000 0.04070 8 R8 -0.00379 -0.00241 -0.00012 0.04592 9 R9 0.57399 0.55965 0.00028 0.05256 10 R10 -0.00305 -0.00499 0.00000 0.05259 11 R11 -0.00379 -0.00241 0.00000 0.06277 12 R12 -0.02250 -0.12634 0.00000 0.06423 13 R13 -0.00083 0.00016 0.00000 0.06596 14 R14 0.01852 0.12276 -0.00016 0.06781 15 R15 0.00101 0.00331 -0.00013 0.07317 16 R16 0.00171 -0.00057 0.00000 0.07846 17 A1 0.01838 -0.02952 0.00013 0.07878 18 A2 -0.00141 -0.05076 -0.00001 0.08104 19 A3 -0.03861 0.07955 0.00000 0.08282 20 A4 -0.01309 -0.03337 0.00000 0.08686 21 A5 -0.11460 0.03493 0.00012 0.08988 22 A6 0.13985 0.10578 -0.00022 0.09541 23 A7 0.02918 -0.00735 0.00022 0.10717 24 A8 0.01679 0.00405 0.00000 0.14977 25 A9 -0.04493 0.00753 0.00001 0.14997 26 A10 0.01981 0.04740 0.00000 0.15906 27 A11 0.03132 0.03232 0.00000 0.19254 28 A12 -0.09668 -0.08885 0.00010 0.22508 29 A13 0.00890 0.01941 -0.00002 0.34419 30 A14 -0.04378 -0.09083 0.00000 0.34436 31 A15 0.02438 -0.01359 0.00000 0.34436 32 A16 -0.04378 -0.09083 0.00000 0.34441 33 A17 0.02438 -0.01359 0.00000 0.34441 34 A18 -0.09668 -0.08885 -0.00009 0.34443 35 A19 0.00890 0.01941 0.00015 0.34472 36 A20 0.01981 0.04740 0.00000 0.34598 37 A21 0.03132 0.03232 -0.00003 0.34943 38 A22 -0.04493 0.00753 0.00009 0.36349 39 A23 0.01679 0.00405 0.00000 0.38574 40 A24 0.02918 -0.00735 0.00000 0.40644 41 A25 0.13985 0.10578 0.00051 0.41610 42 A26 -0.03861 0.07955 0.00035 0.46394 43 A27 -0.11460 0.03493 0.000001000.00000 44 A28 -0.00141 -0.05076 0.000001000.00000 45 A29 -0.01309 -0.03337 0.000001000.00000 46 A30 0.01838 -0.02952 0.000001000.00000 47 D1 0.02577 0.12614 0.000001000.00000 48 D2 0.03204 0.11187 0.000001000.00000 49 D3 0.03925 -0.11676 0.000001000.00000 50 D4 0.04553 -0.13103 0.000001000.00000 51 D5 -0.01139 -0.01482 0.000001000.00000 52 D6 -0.00511 -0.02909 0.000001000.00000 53 D7 -0.01070 0.01220 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00378 -0.00793 0.000001000.00000 56 D10 -0.00692 0.02012 0.000001000.00000 57 D11 0.00378 0.00793 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01070 -0.01220 0.000001000.00000 61 D15 0.00692 -0.02012 0.000001000.00000 62 D16 -0.01110 0.07618 0.000001000.00000 63 D17 -0.13695 -0.13315 0.000001000.00000 64 D18 -0.11420 -0.06907 0.000001000.00000 65 D19 -0.01986 0.06492 0.000001000.00000 66 D20 -0.14571 -0.14441 0.000001000.00000 67 D21 -0.12296 -0.08033 0.000001000.00000 68 D22 0.00789 -0.00854 0.000001000.00000 69 D23 0.00592 -0.00596 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00197 0.00258 0.000001000.00000 73 D27 -0.00789 0.00854 0.000001000.00000 74 D28 0.00197 -0.00258 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00592 0.00596 0.000001000.00000 77 D31 0.12296 0.08033 0.000001000.00000 78 D32 0.11420 0.06907 0.000001000.00000 79 D33 0.01986 -0.06492 0.000001000.00000 80 D34 0.01110 -0.07618 0.000001000.00000 81 D35 0.14571 0.14441 0.000001000.00000 82 D36 0.13695 0.13315 0.000001000.00000 83 D37 0.00511 0.02909 0.000001000.00000 84 D38 -0.03204 -0.11187 0.000001000.00000 85 D39 -0.04553 0.13103 0.000001000.00000 86 D40 0.01139 0.01482 0.000001000.00000 87 D41 -0.02577 -0.12614 0.000001000.00000 88 D42 -0.03925 0.11676 0.000001000.00000 RFO step: Lambda0=4.008836126D-07 Lambda=-5.48825491D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140574 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 9.28D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00005 0.00000 -0.00013 -0.00013 2.03004 R2 2.02924 0.00008 0.00000 0.00008 0.00008 2.02933 R3 2.61037 -0.00005 0.00000 0.00043 0.00043 2.61080 R4 4.04996 -0.00027 0.00000 -0.00697 -0.00697 4.04298 R5 2.03401 0.00002 0.00000 -0.00012 -0.00012 2.03390 R6 2.60996 0.00042 0.00000 0.00042 0.00042 2.61038 R7 2.02977 0.00010 0.00000 0.00031 0.00031 2.03008 R8 2.02940 0.00003 0.00000 0.00009 0.00009 2.02949 R9 4.04538 -0.00025 0.00000 -0.00274 -0.00274 4.04264 R10 2.02977 0.00010 0.00000 0.00031 0.00031 2.03008 R11 2.02940 0.00003 0.00000 0.00009 0.00009 2.02949 R12 2.60996 0.00042 0.00000 0.00042 0.00042 2.61038 R13 2.03401 0.00002 0.00000 -0.00012 -0.00012 2.03390 R14 2.61037 -0.00005 0.00000 0.00043 0.00043 2.61080 R15 2.03017 -0.00005 0.00000 -0.00013 -0.00013 2.03004 R16 2.02924 0.00008 0.00000 0.00008 0.00008 2.02933 A1 2.00141 0.00002 0.00000 0.00007 0.00007 2.00147 A2 2.07467 0.00003 0.00000 -0.00002 -0.00002 2.07465 A3 1.59567 -0.00006 0.00000 -0.00038 -0.00038 1.59529 A4 2.08820 0.00000 0.00000 -0.00019 -0.00019 2.08800 A5 1.76361 -0.00003 0.00000 0.00022 0.00022 1.76384 A6 1.80408 -0.00002 0.00000 0.00043 0.00043 1.80451 A7 2.04963 0.00000 0.00000 0.00002 0.00002 2.04965 A8 2.12409 0.00004 0.00000 0.00004 0.00004 2.12413 A9 2.05026 -0.00003 0.00000 -0.00041 -0.00042 2.04985 A10 2.07427 -0.00002 0.00000 0.00008 0.00008 2.07435 A11 2.08812 0.00004 0.00000 -0.00020 -0.00020 2.08792 A12 1.80502 -0.00006 0.00000 -0.00041 -0.00041 1.80462 A13 2.00123 0.00000 0.00000 0.00005 0.00006 2.00129 A14 1.59314 0.00010 0.00000 0.00176 0.00176 1.59490 A15 1.76629 -0.00008 0.00000 -0.00111 -0.00111 1.76518 A16 1.59314 0.00010 0.00000 0.00176 0.00176 1.59490 A17 1.76629 -0.00008 0.00000 -0.00111 -0.00111 1.76518 A18 1.80502 -0.00006 0.00000 -0.00041 -0.00041 1.80462 A19 2.00123 0.00000 0.00000 0.00005 0.00006 2.00129 A20 2.07427 -0.00002 0.00000 0.00008 0.00008 2.07435 A21 2.08812 0.00004 0.00000 -0.00020 -0.00020 2.08792 A22 2.05026 -0.00003 0.00000 -0.00041 -0.00042 2.04985 A23 2.12409 0.00004 0.00000 0.00004 0.00004 2.12413 A24 2.04963 0.00000 0.00000 0.00002 0.00002 2.04965 A25 1.80408 -0.00002 0.00000 0.00043 0.00043 1.80451 A26 1.59567 -0.00006 0.00000 -0.00038 -0.00038 1.59529 A27 1.76361 -0.00003 0.00000 0.00022 0.00022 1.76384 A28 2.07467 0.00003 0.00000 -0.00002 -0.00002 2.07465 A29 2.08820 0.00000 0.00000 -0.00019 -0.00019 2.08800 A30 2.00141 0.00002 0.00000 0.00007 0.00007 2.00147 D1 -2.91150 -0.00013 0.00000 -0.00152 -0.00152 -2.91302 D2 0.60222 -0.00015 0.00000 -0.00036 -0.00036 0.60186 D3 -0.30105 -0.00001 0.00000 -0.00180 -0.00180 -0.30285 D4 -3.07051 -0.00003 0.00000 -0.00065 -0.00065 -3.07116 D5 1.64000 -0.00005 0.00000 -0.00132 -0.00132 1.63868 D6 -1.12946 -0.00007 0.00000 -0.00017 -0.00017 -1.12963 D7 -2.09709 -0.00001 0.00000 0.00006 0.00006 -2.09703 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01562 0.00001 0.00000 0.00001 0.00001 2.01562 D10 2.17048 -0.00002 0.00000 0.00005 0.00005 2.17053 D11 -2.01562 -0.00001 0.00000 -0.00001 -0.00001 -2.01562 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09709 0.00001 0.00000 -0.00006 -0.00006 2.09703 D15 -2.17048 0.00002 0.00000 -0.00005 -0.00005 -2.17053 D16 -0.59918 -0.00003 0.00000 -0.00213 -0.00213 -0.60131 D17 3.07494 -0.00008 0.00000 -0.00202 -0.00202 3.07292 D18 1.12993 0.00005 0.00000 -0.00025 -0.00025 1.12968 D19 2.91467 -0.00005 0.00000 -0.00106 -0.00106 2.91361 D20 0.30561 -0.00011 0.00000 -0.00095 -0.00095 0.30466 D21 -1.63940 0.00002 0.00000 0.00081 0.00081 -1.63859 D22 -2.09610 0.00000 0.00000 -0.00053 -0.00053 -2.09662 D23 2.17191 -0.00001 0.00000 -0.00085 -0.00085 2.17106 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01518 -0.00002 0.00000 -0.00033 -0.00033 -2.01551 D27 2.09610 0.00000 0.00000 0.00053 0.00053 2.09662 D28 2.01518 0.00002 0.00000 0.00033 0.00033 2.01551 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17191 0.00001 0.00000 0.00085 0.00085 -2.17106 D31 1.63940 -0.00002 0.00000 -0.00081 -0.00081 1.63859 D32 -1.12993 -0.00005 0.00000 0.00025 0.00025 -1.12968 D33 -2.91467 0.00005 0.00000 0.00106 0.00106 -2.91361 D34 0.59918 0.00003 0.00000 0.00213 0.00213 0.60131 D35 -0.30561 0.00011 0.00000 0.00095 0.00095 -0.30466 D36 -3.07494 0.00008 0.00000 0.00202 0.00202 -3.07292 D37 1.12946 0.00007 0.00000 0.00017 0.00017 1.12963 D38 -0.60222 0.00015 0.00000 0.00036 0.00036 -0.60186 D39 3.07051 0.00003 0.00000 0.00065 0.00065 3.07116 D40 -1.64000 0.00005 0.00000 0.00132 0.00132 -1.63868 D41 2.91150 0.00013 0.00000 0.00152 0.00152 2.91302 D42 0.30105 0.00001 0.00000 0.00180 0.00180 0.30285 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.001406 0.001200 NO Predicted change in Energy=-2.543411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267205 -2.376227 0.245884 2 1 0 0.987310 -2.546639 1.024613 3 1 0 -0.132998 -3.268534 -0.197768 4 6 0 -0.502899 -1.229990 0.288684 5 1 0 -1.355445 -1.180580 -0.366393 6 6 0 -0.003029 -0.037297 0.774221 7 1 0 0.700614 -0.062127 1.585601 8 1 0 -0.609321 0.848231 0.733710 9 6 0 1.542949 0.456260 -0.619639 10 1 0 2.284013 0.443378 0.158001 11 1 0 1.236487 1.437510 -0.930479 12 6 0 1.505660 -0.588753 -1.522241 13 1 0 0.910216 -0.457261 -2.409123 14 6 0 1.813313 -1.882628 -1.148094 15 1 0 2.571443 -2.040901 -0.403647 16 1 0 1.710868 -2.679875 -1.860206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073873 1.808436 0.000000 4 C 1.381575 2.120349 2.128174 0.000000 5 H 2.106525 3.047871 2.425359 1.076291 0.000000 6 C 2.413039 2.709292 3.376766 1.381352 2.106449 7 H 2.708827 2.563143 3.762494 2.119986 3.047719 8 H 3.376892 3.762844 4.247622 2.127998 2.425489 9 C 3.224847 3.468386 4.106199 2.802496 3.338273 10 H 3.467767 3.372337 4.443738 3.253323 4.019687 11 H 4.107058 4.444988 4.955725 3.409894 3.727023 12 C 2.802695 3.253993 3.408909 2.779378 3.142000 13 H 3.338406 4.020197 3.725808 3.142000 3.135149 14 C 2.139454 2.417405 2.571378 2.802695 3.338406 15 H 2.417405 2.192071 2.977158 3.253993 4.020197 16 H 2.571378 2.977158 2.551482 3.408909 3.725808 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.073961 1.808424 0.000000 9 C 2.139273 2.416885 2.572442 0.000000 10 H 2.416885 2.191056 2.977705 1.074274 0.000000 11 H 2.572442 2.977705 2.554169 1.073961 1.808424 12 C 2.802496 3.253323 3.409894 1.381352 2.119986 13 H 3.338273 4.019687 3.727023 2.106449 3.047719 14 C 3.224847 3.467767 4.107058 2.413039 2.708827 15 H 3.468386 3.372337 4.444988 2.709292 2.563143 16 H 4.106199 4.443738 4.955725 3.376766 3.762494 11 12 13 14 15 11 H 0.000000 12 C 2.127998 0.000000 13 H 2.425489 1.076291 0.000000 14 C 3.376892 1.381575 2.106525 0.000000 15 H 3.762844 2.120349 3.047871 1.074249 0.000000 16 H 4.247622 2.128174 2.425359 1.073873 1.808436 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 0.371327 1.161738 1.069727 2 1 0 -0.557304 1.701149 1.096036 3 1 0 1.241327 1.756600 1.275741 4 6 0 0.371327 -0.182276 1.389689 5 1 0 1.324359 -0.649705 1.567574 6 6 0 -0.691371 -1.004695 1.069637 7 1 0 -1.686172 -0.600015 1.095528 8 1 0 -0.629908 -2.056635 1.277085 9 6 0 -0.691371 -1.004695 -1.069637 10 1 0 -1.686172 -0.600015 -1.095528 11 1 0 -0.629908 -2.056635 -1.277085 12 6 0 0.371327 -0.182276 -1.389689 13 1 0 1.324359 -0.649705 -1.567574 14 6 0 0.371327 1.161738 -1.069727 15 1 0 -0.557304 1.701149 -1.096036 16 1 0 1.241327 1.756600 -1.275741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345035 3.7600400 2.3803675 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8408231488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802078 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000008274 0.000131486 0.000017462 2 1 -0.000001636 0.000033327 0.000004893 3 1 -0.000045408 -0.000039740 -0.000000678 4 6 -0.000009668 -0.000205427 0.000009732 5 1 -0.000038092 0.000014834 -0.000054574 6 6 -0.000002388 0.000043970 0.000165195 7 1 -0.000011837 -0.000016357 -0.000008059 8 1 0.000036226 0.000012022 -0.000060871 9 6 0.000141011 0.000089750 0.000035906 10 1 -0.000001609 -0.000013091 -0.000017281 11 1 -0.000062944 -0.000019638 0.000028540 12 6 0.000078095 -0.000177408 -0.000069396 13 1 -0.000054645 0.000009550 -0.000039649 14 6 -0.000027032 0.000125497 0.000034375 15 1 -0.000006432 0.000031796 0.000009218 16 1 0.000014634 -0.000020572 -0.000054812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205427 RMS 0.000065936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121539 RMS 0.000035388 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06481 0.00583 0.01284 0.01400 0.01983 Eigenvalues --- 0.02396 0.04073 0.04156 0.04901 0.05262 Eigenvalues --- 0.06273 0.06422 0.06597 0.07192 0.07485 Eigenvalues --- 0.07834 0.07848 0.08149 0.08281 0.08683 Eigenvalues --- 0.08957 0.09821 0.10454 0.14972 0.14994 Eigenvalues --- 0.15908 0.19257 0.22724 0.34414 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34501 Eigenvalues --- 0.34598 0.34954 0.36241 0.38567 0.40642 Eigenvalues --- 0.40891 0.464031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D35 D20 D36 1 0.55648 -0.53516 0.14239 -0.14239 0.13284 D17 D41 D1 R12 R6 1 -0.13284 -0.13252 0.13252 -0.12826 -0.12826 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00101 0.00408 -0.00002 -0.06481 2 R2 0.00172 0.00054 0.00000 0.00583 3 R3 0.01850 0.12383 -0.00004 0.01284 4 R4 -0.64615 -0.53516 0.00000 0.01400 5 R5 -0.00083 0.00138 0.00000 0.01983 6 R6 -0.02247 -0.12826 -0.00006 0.02396 7 R7 -0.00303 -0.00586 0.00000 0.04073 8 R8 -0.00378 -0.00265 -0.00007 0.04156 9 R9 0.57424 0.55648 0.00000 0.04901 10 R10 -0.00303 -0.00586 0.00000 0.05262 11 R11 -0.00378 -0.00265 0.00000 0.06273 12 R12 -0.02247 -0.12826 0.00000 0.06422 13 R13 -0.00083 0.00138 0.00000 0.06597 14 R14 0.01850 0.12383 0.00002 0.07192 15 R15 0.00101 0.00408 0.00004 0.07485 16 R16 0.00172 0.00054 0.00001 0.07834 17 A1 0.01842 -0.02986 0.00000 0.07848 18 A2 -0.00137 -0.05109 -0.00003 0.08149 19 A3 -0.03857 0.08773 0.00000 0.08281 20 A4 -0.01310 -0.03416 0.00000 0.08683 21 A5 -0.11469 0.03140 0.00001 0.08957 22 A6 0.13981 0.10432 0.00007 0.09821 23 A7 0.02941 -0.00677 0.00008 0.10454 24 A8 0.01668 0.00194 0.00000 0.14972 25 A9 -0.04503 0.00845 0.00000 0.14994 26 A10 0.01991 0.04900 0.00000 0.15908 27 A11 0.03124 0.03409 0.00000 0.19257 28 A12 -0.09672 -0.08761 -0.00016 0.22724 29 A13 0.00888 0.02078 -0.00002 0.34414 30 A14 -0.04367 -0.09884 0.00000 0.34436 31 A15 0.02436 -0.01646 0.00000 0.34436 32 A16 -0.04367 -0.09884 0.00000 0.34440 33 A17 0.02436 -0.01646 0.00000 0.34441 34 A18 -0.09672 -0.08761 0.00000 0.34441 35 A19 0.00888 0.02078 -0.00003 0.34501 36 A20 0.01991 0.04900 0.00000 0.34598 37 A21 0.03124 0.03409 0.00004 0.34954 38 A22 -0.04503 0.00845 0.00012 0.36241 39 A23 0.01668 0.00194 0.00000 0.38567 40 A24 0.02941 -0.00677 0.00000 0.40642 41 A25 0.13981 0.10432 0.00020 0.40891 42 A26 -0.03857 0.08773 -0.00005 0.46403 43 A27 -0.11469 0.03140 0.000001000.00000 44 A28 -0.00137 -0.05109 0.000001000.00000 45 A29 -0.01310 -0.03416 0.000001000.00000 46 A30 0.01842 -0.02986 0.000001000.00000 47 D1 0.02567 0.13252 0.000001000.00000 48 D2 0.03193 0.11988 0.000001000.00000 49 D3 0.03929 -0.11331 0.000001000.00000 50 D4 0.04555 -0.12595 0.000001000.00000 51 D5 -0.01151 -0.01717 0.000001000.00000 52 D6 -0.00525 -0.02981 0.000001000.00000 53 D7 -0.01070 0.01042 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00370 -0.00683 0.000001000.00000 56 D10 -0.00699 0.01726 0.000001000.00000 57 D11 0.00370 0.00683 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01070 -0.01042 0.000001000.00000 61 D15 0.00699 -0.01726 0.000001000.00000 62 D16 -0.01101 0.08657 0.000001000.00000 63 D17 -0.13683 -0.13284 0.000001000.00000 64 D18 -0.11404 -0.06698 0.000001000.00000 65 D19 -0.01989 0.07702 0.000001000.00000 66 D20 -0.14571 -0.14239 0.000001000.00000 67 D21 -0.12292 -0.07653 0.000001000.00000 68 D22 0.00797 -0.00787 0.000001000.00000 69 D23 0.00595 -0.00453 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00202 0.00335 0.000001000.00000 73 D27 -0.00797 0.00787 0.000001000.00000 74 D28 0.00202 -0.00335 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00595 0.00453 0.000001000.00000 77 D31 0.12292 0.07653 0.000001000.00000 78 D32 0.11404 0.06698 0.000001000.00000 79 D33 0.01989 -0.07702 0.000001000.00000 80 D34 0.01101 -0.08657 0.000001000.00000 81 D35 0.14571 0.14239 0.000001000.00000 82 D36 0.13683 0.13284 0.000001000.00000 83 D37 0.00525 0.02981 0.000001000.00000 84 D38 -0.03193 -0.11988 0.000001000.00000 85 D39 -0.04555 0.12595 0.000001000.00000 86 D40 0.01151 0.01717 0.000001000.00000 87 D41 -0.02567 -0.13252 0.000001000.00000 88 D42 -0.03929 0.11331 0.000001000.00000 RFO step: Lambda0=4.759134482D-09 Lambda=-8.39754475D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047733 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R2 2.02933 0.00005 0.00000 0.00021 0.00021 2.02953 R3 2.61080 -0.00012 0.00000 -0.00030 -0.00030 2.61050 R4 4.04298 0.00006 0.00000 0.00035 0.00035 4.04333 R5 2.03390 0.00006 0.00000 0.00021 0.00021 2.03411 R6 2.61038 0.00009 0.00000 0.00022 0.00022 2.61060 R7 2.03008 -0.00001 0.00000 -0.00002 -0.00002 2.03006 R8 2.02949 -0.00001 0.00000 -0.00003 -0.00003 2.02946 R9 4.04264 0.00005 0.00000 0.00037 0.00037 4.04302 R10 2.03008 -0.00001 0.00000 -0.00002 -0.00002 2.03006 R11 2.02949 -0.00001 0.00000 -0.00003 -0.00003 2.02946 R12 2.61038 0.00009 0.00000 0.00022 0.00022 2.61060 R13 2.03390 0.00006 0.00000 0.00021 0.00021 2.03411 R14 2.61080 -0.00012 0.00000 -0.00030 -0.00030 2.61050 R15 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R16 2.02933 0.00005 0.00000 0.00021 0.00021 2.02953 A1 2.00147 0.00002 0.00000 0.00021 0.00021 2.00169 A2 2.07465 -0.00002 0.00000 -0.00026 -0.00027 2.07439 A3 1.59529 0.00000 0.00000 0.00003 0.00003 1.59532 A4 2.08800 -0.00001 0.00000 -0.00018 -0.00018 2.08782 A5 1.76384 0.00000 0.00000 0.00024 0.00024 1.76408 A6 1.80451 0.00003 0.00000 0.00019 0.00019 1.80470 A7 2.04965 0.00004 0.00000 0.00009 0.00009 2.04974 A8 2.12413 -0.00009 0.00000 -0.00051 -0.00051 2.12362 A9 2.04985 0.00004 0.00000 0.00000 0.00000 2.04985 A10 2.07435 -0.00001 0.00000 0.00008 0.00008 2.07443 A11 2.08792 0.00001 0.00000 -0.00006 -0.00006 2.08786 A12 1.80462 0.00001 0.00000 0.00014 0.00014 1.80476 A13 2.00129 0.00001 0.00000 0.00024 0.00024 2.00152 A14 1.59490 0.00001 0.00000 0.00045 0.00045 1.59535 A15 1.76518 -0.00005 0.00000 -0.00104 -0.00104 1.76414 A16 1.59490 0.00001 0.00000 0.00045 0.00045 1.59535 A17 1.76518 -0.00005 0.00000 -0.00104 -0.00104 1.76414 A18 1.80462 0.00001 0.00000 0.00014 0.00014 1.80476 A19 2.00129 0.00001 0.00000 0.00024 0.00024 2.00152 A20 2.07435 -0.00001 0.00000 0.00008 0.00008 2.07443 A21 2.08792 0.00001 0.00000 -0.00006 -0.00006 2.08786 A22 2.04985 0.00004 0.00000 0.00000 0.00000 2.04985 A23 2.12413 -0.00009 0.00000 -0.00051 -0.00051 2.12362 A24 2.04965 0.00004 0.00000 0.00009 0.00009 2.04974 A25 1.80451 0.00003 0.00000 0.00019 0.00019 1.80470 A26 1.59529 0.00000 0.00000 0.00003 0.00003 1.59532 A27 1.76384 0.00000 0.00000 0.00024 0.00024 1.76408 A28 2.07465 -0.00002 0.00000 -0.00026 -0.00027 2.07439 A29 2.08800 -0.00001 0.00000 -0.00018 -0.00018 2.08782 A30 2.00147 0.00002 0.00000 0.00021 0.00021 2.00169 D1 -2.91302 -0.00001 0.00000 -0.00113 -0.00113 -2.91415 D2 0.60186 0.00000 0.00000 0.00012 0.00012 0.60198 D3 -0.30285 -0.00004 0.00000 -0.00154 -0.00154 -0.30439 D4 -3.07116 -0.00003 0.00000 -0.00029 -0.00029 -3.07145 D5 1.63868 -0.00002 0.00000 -0.00119 -0.00119 1.63749 D6 -1.12963 -0.00001 0.00000 0.00006 0.00006 -1.12957 D7 -2.09703 0.00001 0.00000 0.00024 0.00024 -2.09679 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01562 0.00002 0.00000 0.00026 0.00026 2.01588 D10 2.17053 0.00000 0.00000 -0.00002 -0.00002 2.17051 D11 -2.01562 -0.00002 0.00000 -0.00026 -0.00026 -2.01588 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09703 -0.00001 0.00000 -0.00024 -0.00024 2.09679 D15 -2.17053 0.00000 0.00000 0.00002 0.00002 -2.17051 D16 -0.60131 -0.00001 0.00000 -0.00073 -0.00073 -0.60203 D17 3.07292 -0.00004 0.00000 -0.00131 -0.00131 3.07161 D18 1.12968 0.00000 0.00000 -0.00008 -0.00008 1.12960 D19 2.91361 0.00000 0.00000 0.00050 0.00050 2.91411 D20 0.30466 -0.00003 0.00000 -0.00009 -0.00009 0.30457 D21 -1.63859 0.00002 0.00000 0.00114 0.00114 -1.63745 D22 -2.09662 0.00001 0.00000 -0.00023 -0.00023 -2.09686 D23 2.17106 0.00000 0.00000 -0.00045 -0.00045 2.17060 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01551 -0.00001 0.00000 -0.00022 -0.00022 -2.01573 D27 2.09662 -0.00001 0.00000 0.00023 0.00023 2.09686 D28 2.01551 0.00001 0.00000 0.00022 0.00022 2.01573 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17106 0.00000 0.00000 0.00045 0.00045 -2.17060 D31 1.63859 -0.00002 0.00000 -0.00114 -0.00114 1.63745 D32 -1.12968 0.00000 0.00000 0.00008 0.00008 -1.12960 D33 -2.91361 0.00000 0.00000 -0.00050 -0.00050 -2.91411 D34 0.60131 0.00001 0.00000 0.00073 0.00073 0.60203 D35 -0.30466 0.00003 0.00000 0.00009 0.00009 -0.30457 D36 -3.07292 0.00004 0.00000 0.00131 0.00131 -3.07161 D37 1.12963 0.00001 0.00000 -0.00006 -0.00006 1.12957 D38 -0.60186 0.00000 0.00000 -0.00012 -0.00012 -0.60198 D39 3.07116 0.00003 0.00000 0.00029 0.00029 3.07145 D40 -1.63868 0.00002 0.00000 0.00119 0.00119 -1.63749 D41 2.91302 0.00001 0.00000 0.00113 0.00113 2.91415 D42 0.30285 0.00004 0.00000 0.00154 0.00154 0.30439 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-4.174184D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0868 1.0997 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3816 1.3335 1.5042 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1395 4.081 1.5481 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0763 1.0919 1.0919 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1393 1.5481 4.081 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0763 1.0919 1.0919 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.3816 1.3335 1.5042 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.6759 116.4778 106.6599 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8688 121.6516 110.4543 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.4033 106.7205 110.3199 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6336 121.8701 110.4582 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0603 108.019 108.8854 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3908 55.6736 110.0 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4365 118.9816 115.7271 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.7038 125.2867 125.2867 -DE/DX = -0.0001 ! ! A9 A(5,4,6) 117.4477 115.7271 118.9816 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8516 110.4543 121.6516 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.6291 110.4582 121.8701 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3969 110.0 55.6736 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6653 106.6599 116.4778 -DE/DX = 0.0 ! ! A14 A(7,6,9) 91.381 110.3199 106.7205 -DE/DX = 0.0 ! ! A15 A(8,6,9) 101.1373 108.8854 108.019 -DE/DX = -0.0001 ! ! A16 A(6,9,10) 91.381 110.3199 106.7205 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.1373 108.8854 108.019 -DE/DX = -0.0001 ! ! A18 A(6,9,12) 103.3969 110.0 55.6736 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6653 106.6599 116.4778 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8516 110.4543 121.6516 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6291 110.4582 121.8701 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4477 115.7271 118.9816 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.7038 125.2867 125.2867 -DE/DX = -0.0001 ! ! A24 A(13,12,14) 117.4365 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3908 55.6736 110.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.4033 106.7205 110.3199 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0603 108.019 108.8854 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8688 121.6516 110.4543 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6336 121.8701 110.4582 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6759 116.4778 106.6599 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9038 179.8937 177.3079 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4838 0.714 -3.4886 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.3521 -0.3844 59.551 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -175.9645 -179.5641 -121.2455 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.8896 90.5627 -60.6754 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7228 -88.617 118.5281 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1509 -117.2803 122.0965 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.4868 125.9629 -116.7301 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3623 116.7568 -121.1734 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.4868 -125.9629 116.7301 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.1509 117.2803 -122.0965 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3623 -116.7568 121.1734 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -34.4522 -3.4886 0.714 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 176.0656 -121.2455 -179.5641 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7259 118.5281 -88.617 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 166.9376 177.3079 179.8937 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 17.4555 59.551 -0.3844 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8842 -60.6754 90.5627 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1276 -122.0965 117.2803 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3923 121.1734 -116.7568 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -115.48 -116.7301 125.9629 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 120.1276 122.0965 -117.2803 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 115.48 116.7301 -125.9629 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -124.3923 -121.1734 116.7568 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.8842 60.6754 -90.5627 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7259 -118.5281 88.617 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9376 -177.3079 -179.8937 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4522 3.4886 -0.714 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.4555 -59.551 0.3844 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -176.0656 121.2455 179.5641 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7228 88.617 -118.5281 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4838 -0.714 3.4886 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 175.9645 179.5641 121.2455 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8896 -90.5627 60.6754 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9038 -179.8937 -177.3079 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.3521 0.3844 -59.551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267205 -2.376227 0.245884 2 1 0 0.987310 -2.546639 1.024613 3 1 0 -0.132998 -3.268534 -0.197768 4 6 0 -0.502899 -1.229990 0.288684 5 1 0 -1.355445 -1.180580 -0.366393 6 6 0 -0.003029 -0.037297 0.774221 7 1 0 0.700614 -0.062127 1.585601 8 1 0 -0.609321 0.848231 0.733710 9 6 0 1.542949 0.456260 -0.619639 10 1 0 2.284013 0.443378 0.158001 11 1 0 1.236487 1.437510 -0.930479 12 6 0 1.505660 -0.588753 -1.522241 13 1 0 0.910216 -0.457261 -2.409123 14 6 0 1.813313 -1.882628 -1.148094 15 1 0 2.571443 -2.040901 -0.403647 16 1 0 1.710868 -2.679875 -1.860206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073873 1.808436 0.000000 4 C 1.381575 2.120349 2.128174 0.000000 5 H 2.106525 3.047871 2.425359 1.076291 0.000000 6 C 2.413039 2.709292 3.376766 1.381352 2.106449 7 H 2.708827 2.563143 3.762494 2.119986 3.047719 8 H 3.376892 3.762844 4.247622 2.127998 2.425489 9 C 3.224847 3.468386 4.106199 2.802496 3.338273 10 H 3.467767 3.372337 4.443738 3.253323 4.019687 11 H 4.107058 4.444988 4.955725 3.409894 3.727023 12 C 2.802695 3.253993 3.408909 2.779378 3.142000 13 H 3.338406 4.020197 3.725808 3.142000 3.135149 14 C 2.139454 2.417405 2.571378 2.802695 3.338406 15 H 2.417405 2.192071 2.977158 3.253993 4.020197 16 H 2.571378 2.977158 2.551482 3.408909 3.725808 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.073961 1.808424 0.000000 9 C 2.139273 2.416885 2.572442 0.000000 10 H 2.416885 2.191056 2.977705 1.074274 0.000000 11 H 2.572442 2.977705 2.554169 1.073961 1.808424 12 C 2.802496 3.253323 3.409894 1.381352 2.119986 13 H 3.338273 4.019687 3.727023 2.106449 3.047719 14 C 3.224847 3.467767 4.107058 2.413039 2.708827 15 H 3.468386 3.372337 4.444988 2.709292 2.563143 16 H 4.106199 4.443738 4.955725 3.376766 3.762494 11 12 13 14 15 11 H 0.000000 12 C 2.127998 0.000000 13 H 2.425489 1.076291 0.000000 14 C 3.376892 1.381575 2.106525 0.000000 15 H 3.762844 2.120349 3.047871 1.074249 0.000000 16 H 4.247622 2.128174 2.425359 1.073873 1.808436 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 0.371327 1.161738 1.069727 2 1 0 -0.557304 1.701149 1.096036 3 1 0 1.241327 1.756600 1.275741 4 6 0 0.371327 -0.182276 1.389689 5 1 0 1.324359 -0.649705 1.567574 6 6 0 -0.691371 -1.004695 1.069637 7 1 0 -1.686172 -0.600015 1.095528 8 1 0 -0.629908 -2.056635 1.277085 9 6 0 -0.691371 -1.004695 -1.069637 10 1 0 -1.686172 -0.600015 -1.095528 11 1 0 -0.629908 -2.056635 -1.277085 12 6 0 0.371327 -0.182276 -1.389689 13 1 0 1.324359 -0.649705 -1.567574 14 6 0 0.371327 1.161738 -1.069727 15 1 0 -0.557304 1.701149 -1.096036 16 1 0 1.241327 1.756600 -1.275741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345035 3.7600400 2.3803675 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09239 -1.03906 -0.94475 -0.87855 Alpha occ. eigenvalues -- -0.77588 -0.72504 -0.66472 -0.62737 -0.61208 Alpha occ. eigenvalues -- -0.56345 -0.54067 -0.52292 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47657 -0.31363 -0.29205 Alpha virt. eigenvalues -- 0.14556 0.17082 0.26439 0.28746 0.30572 Alpha virt. eigenvalues -- 0.31833 0.34077 0.35697 0.37645 0.38700 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43031 0.48104 0.53549 Alpha virt. eigenvalues -- 0.59319 0.63312 0.84095 0.87187 0.96818 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00485 1.01019 1.07038 Alpha virt. eigenvalues -- 1.08311 1.09485 1.12994 1.16174 1.18666 Alpha virt. eigenvalues -- 1.25688 1.25779 1.31746 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37307 1.37345 1.40830 1.41339 Alpha virt. eigenvalues -- 1.43866 1.46671 1.47392 1.61238 1.78573 Alpha virt. eigenvalues -- 1.84877 1.86679 1.97409 2.11061 2.63489 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342232 0.395170 0.392449 0.439277 -0.043492 -0.105717 2 H 0.395170 0.477406 -0.023500 -0.054249 0.002373 0.000912 3 H 0.392449 -0.023500 0.468337 -0.044226 -0.002371 0.003245 4 C 0.439277 -0.054249 -0.044226 5.281996 0.407779 0.439200 5 H -0.043492 0.002373 -0.002371 0.407779 0.469779 -0.043499 6 C -0.105717 0.000912 0.003245 0.439200 -0.043499 5.342287 7 H 0.000910 0.001741 -0.000029 -0.054312 0.002376 0.395190 8 H 0.003246 -0.000029 -0.000059 -0.044233 -0.002376 0.392469 9 C -0.020001 0.000331 0.000120 -0.033048 0.000472 0.081130 10 H 0.000334 -0.000070 -0.000004 -0.000076 -0.000006 -0.016349 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009482 12 C -0.033038 -0.000077 0.000420 -0.086115 -0.000293 -0.033048 13 H 0.000478 -0.000006 -0.000007 -0.000293 0.000041 0.000472 14 C 0.081134 -0.016305 -0.009502 -0.033038 0.000478 -0.020001 15 H -0.016305 -0.001582 0.000227 -0.000077 -0.000006 0.000331 16 H -0.009502 0.000227 -0.000084 0.000420 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000910 0.003246 -0.020001 0.000334 0.000120 -0.033038 2 H 0.001741 -0.000029 0.000331 -0.000070 -0.000004 -0.000077 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000420 4 C -0.054312 -0.044233 -0.033048 -0.000076 0.000417 -0.086115 5 H 0.002376 -0.002376 0.000472 -0.000006 -0.000007 -0.000293 6 C 0.395190 0.392469 0.081130 -0.016349 -0.009482 -0.033048 7 H 0.477516 -0.023503 -0.016349 -0.001586 0.000228 -0.000076 8 H -0.023503 0.468367 -0.009482 0.000228 -0.000082 0.000417 9 C -0.016349 -0.009482 5.342287 0.395190 0.392469 0.439200 10 H -0.001586 0.000228 0.395190 0.477516 -0.023503 -0.054312 11 H 0.000228 -0.000082 0.392469 -0.023503 0.468367 -0.044233 12 C -0.000076 0.000417 0.439200 -0.054312 -0.044233 5.281996 13 H -0.000006 -0.000007 -0.043499 0.002376 -0.002376 0.407779 14 C 0.000334 0.000120 -0.105717 0.000910 0.003246 0.439277 15 H -0.000070 -0.000004 0.000912 0.001741 -0.000029 -0.054249 16 H -0.000004 -0.000001 0.003245 -0.000029 -0.000059 -0.044226 13 14 15 16 1 C 0.000478 0.081134 -0.016305 -0.009502 2 H -0.000006 -0.016305 -0.001582 0.000227 3 H -0.000007 -0.009502 0.000227 -0.000084 4 C -0.000293 -0.033038 -0.000077 0.000420 5 H 0.000041 0.000478 -0.000006 -0.000007 6 C 0.000472 -0.020001 0.000331 0.000120 7 H -0.000006 0.000334 -0.000070 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043499 -0.105717 0.000912 0.003245 10 H 0.002376 0.000910 0.001741 -0.000029 11 H -0.002376 0.003246 -0.000029 -0.000059 12 C 0.407779 0.439277 -0.054249 -0.044226 13 H 0.469779 -0.043492 0.002373 -0.002371 14 C -0.043492 5.342232 0.395170 0.392449 15 H 0.002373 0.395170 0.477406 -0.023500 16 H -0.002371 0.392449 -0.023500 0.468337 Mulliken charges: 1 1 C -0.427296 2 H 0.217662 3 H 0.214984 4 C -0.219419 5 H 0.208760 6 C -0.427259 7 H 0.217639 8 H 0.214928 9 C -0.427259 10 H 0.217639 11 H 0.214928 12 C -0.219419 13 H 0.208760 14 C -0.427296 15 H 0.217662 16 H 0.214984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005351 4 C -0.010659 6 C 0.005309 9 C 0.005309 12 C -0.010659 14 C 0.005351 Electronic spatial extent (au): = 587.7558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1418 Y= 0.0707 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0613 YY= -35.7974 ZZ= -44.8201 XY= 0.1712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8316 YY= 3.0955 ZZ= -5.9272 XY= 0.1712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2787 YYY= -1.3817 ZZZ= 0.0000 XYY= 0.2842 XXY= 1.3896 XXZ= 0.0000 XZZ= 2.0205 YZZ= -1.0037 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4860 YYYY= -267.3674 ZZZZ= -435.0478 XXXY= -44.7416 XXXZ= 0.0000 YYYX= -41.7387 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2857 XXZZ= -83.8330 YYZZ= -108.5950 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0093 N-N= 2.288408231488D+02 E-N=-9.960277477281D+02 KE= 2.312142165717D+02 Symmetry A' KE= 1.154366889526D+02 Symmetry A" KE= 1.157775276191D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|SI211|10-Mar-2014|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,0.2672045316,-2.376226935,0.2458841153|H,0.9873100362,-2.5466390491 ,1.0246134122|H,-0.1329984928,-3.2685342908,-0.1977683247|C,-0.5028985 065,-1.2299901164,0.2886840793|H,-1.355445258,-1.1805797576,-0.3663927 017|C,-0.003028696,-0.0372973231,0.7742213044|H,0.700613587,-0.0621267 349,1.5856007416|H,-0.6093210006,0.8482308321,0.7337097447|C,1.5429488 521,0.456260055,-0.6196386067|H,2.2840127762,0.4433776,0.1580013202|H, 1.2364871983,1.4375099301,-0.9304787523|C,1.5056597904,-0.5887526237,- 1.522240596|H,0.9102164057,-0.4572613422,-2.4091228625|C,1.8133127688, -1.8826278341,-1.1480936257|H,2.5714425137,-2.04090061,-0.4036471451|H ,1.7108679548,-2.679875102,-1.8602061304||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-231.6028021|RMSD=2.599e-009|RMSF=6.594e-005|Dipole=0.04256 94,-0.0056937,0.045199|Quadrupole=-1.3215193,2.0012839,-0.6797646,-1.1 099447,3.0288472,1.0379486|PG=CS [X(C6H10)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 4 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:47:51 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2672045316,-2.376226935,0.2458841153 H,0,0.9873100362,-2.5466390491,1.0246134122 H,0,-0.1329984928,-3.2685342908,-0.1977683247 C,0,-0.5028985065,-1.2299901164,0.2886840793 H,0,-1.355445258,-1.1805797576,-0.3663927017 C,0,-0.003028696,-0.0372973231,0.7742213044 H,0,0.700613587,-0.0621267349,1.5856007416 H,0,-0.6093210006,0.8482308321,0.7337097447 C,0,1.5429488521,0.456260055,-0.6196386067 H,0,2.2840127762,0.4433776,0.1580013202 H,0,1.2364871983,1.4375099301,-0.9304787523 C,0,1.5056597904,-0.5887526237,-1.522240596 H,0,0.9102164057,-0.4572613422,-2.4091228625 C,0,1.8133127688,-1.8826278341,-1.1480936257 H,0,2.5714425137,-2.04090061,-0.4036471451 H,0,1.7108679548,-2.679875102,-1.8602061304 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3816 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1395 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0763 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1393 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0763 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3816 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6759 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8688 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.4033 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6336 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.0603 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3908 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4365 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.7038 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4477 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8516 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.6291 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3969 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6653 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 91.381 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 101.1373 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 91.381 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 101.1373 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3969 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6653 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8516 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.6291 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4477 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.7038 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4365 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3908 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.4033 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.0603 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8688 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6336 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6759 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.9038 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.4838 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -17.3521 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -175.9645 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 93.8896 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -64.7228 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -120.1509 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 115.4868 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 124.3623 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -115.4868 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 120.1509 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -124.3623 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -34.4522 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 176.0656 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 64.7259 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 166.9376 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 17.4555 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -93.8842 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -120.1276 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 124.3923 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -115.48 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 120.1276 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 115.48 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -124.3923 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 93.8842 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -64.7259 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -166.9376 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 34.4522 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -17.4555 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -176.0656 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 64.7228 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -34.4838 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 175.9645 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -93.8896 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 166.9038 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 17.3521 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 0.267205 -2.376227 0.245884 2 1 0 0.987310 -2.546639 1.024613 3 1 0 -0.132998 -3.268534 -0.197768 4 6 0 -0.502899 -1.229990 0.288684 5 1 0 -1.355445 -1.180580 -0.366393 6 6 0 -0.003029 -0.037297 0.774221 7 1 0 0.700614 -0.062127 1.585601 8 1 0 -0.609321 0.848231 0.733710 9 6 0 1.542949 0.456260 -0.619639 10 1 0 2.284013 0.443378 0.158001 11 1 0 1.236487 1.437510 -0.930479 12 6 0 1.505660 -0.588753 -1.522241 13 1 0 0.910216 -0.457261 -2.409123 14 6 0 1.813313 -1.882628 -1.148094 15 1 0 2.571443 -2.040901 -0.403647 16 1 0 1.710868 -2.679875 -1.860206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073873 1.808436 0.000000 4 C 1.381575 2.120349 2.128174 0.000000 5 H 2.106525 3.047871 2.425359 1.076291 0.000000 6 C 2.413039 2.709292 3.376766 1.381352 2.106449 7 H 2.708827 2.563143 3.762494 2.119986 3.047719 8 H 3.376892 3.762844 4.247622 2.127998 2.425489 9 C 3.224847 3.468386 4.106199 2.802496 3.338273 10 H 3.467767 3.372337 4.443738 3.253323 4.019687 11 H 4.107058 4.444988 4.955725 3.409894 3.727023 12 C 2.802695 3.253993 3.408909 2.779378 3.142000 13 H 3.338406 4.020197 3.725808 3.142000 3.135149 14 C 2.139454 2.417405 2.571378 2.802695 3.338406 15 H 2.417405 2.192071 2.977158 3.253993 4.020197 16 H 2.571378 2.977158 2.551482 3.408909 3.725808 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.073961 1.808424 0.000000 9 C 2.139273 2.416885 2.572442 0.000000 10 H 2.416885 2.191056 2.977705 1.074274 0.000000 11 H 2.572442 2.977705 2.554169 1.073961 1.808424 12 C 2.802496 3.253323 3.409894 1.381352 2.119986 13 H 3.338273 4.019687 3.727023 2.106449 3.047719 14 C 3.224847 3.467767 4.107058 2.413039 2.708827 15 H 3.468386 3.372337 4.444988 2.709292 2.563143 16 H 4.106199 4.443738 4.955725 3.376766 3.762494 11 12 13 14 15 11 H 0.000000 12 C 2.127998 0.000000 13 H 2.425489 1.076291 0.000000 14 C 3.376892 1.381575 2.106525 0.000000 15 H 3.762844 2.120349 3.047871 1.074249 0.000000 16 H 4.247622 2.128174 2.425359 1.073873 1.808436 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 0.371327 1.161738 1.069727 2 1 0 -0.557304 1.701149 1.096036 3 1 0 1.241327 1.756600 1.275741 4 6 0 0.371327 -0.182276 1.389689 5 1 0 1.324359 -0.649705 1.567574 6 6 0 -0.691371 -1.004695 1.069637 7 1 0 -1.686172 -0.600015 1.095528 8 1 0 -0.629908 -2.056635 1.277085 9 6 0 -0.691371 -1.004695 -1.069637 10 1 0 -1.686172 -0.600015 -1.095528 11 1 0 -0.629908 -2.056635 -1.277085 12 6 0 0.371327 -0.182276 -1.389689 13 1 0 1.324359 -0.649705 -1.567574 14 6 0 0.371327 1.161738 -1.069727 15 1 0 -0.557304 1.701149 -1.096036 16 1 0 1.241327 1.756600 -1.275741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345035 3.7600400 2.3803675 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8408231488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802078 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.18D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.94D-13 3.08D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.61D-14 7.74D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-02 8.38D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.69D-03 1.27D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.67D-05 1.54D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.13D-07 1.51D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.28D-09 1.96D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-11 1.67D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.25D-13 1.13D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.00D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09239 -1.03906 -0.94475 -0.87855 Alpha occ. eigenvalues -- -0.77588 -0.72504 -0.66472 -0.62737 -0.61208 Alpha occ. eigenvalues -- -0.56345 -0.54067 -0.52292 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47657 -0.31363 -0.29205 Alpha virt. eigenvalues -- 0.14556 0.17082 0.26439 0.28746 0.30572 Alpha virt. eigenvalues -- 0.31833 0.34077 0.35697 0.37645 0.38700 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43031 0.48104 0.53549 Alpha virt. eigenvalues -- 0.59319 0.63312 0.84095 0.87187 0.96818 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00485 1.01019 1.07038 Alpha virt. eigenvalues -- 1.08311 1.09485 1.12994 1.16174 1.18666 Alpha virt. eigenvalues -- 1.25688 1.25779 1.31746 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37307 1.37345 1.40830 1.41339 Alpha virt. eigenvalues -- 1.43866 1.46671 1.47392 1.61238 1.78573 Alpha virt. eigenvalues -- 1.84877 1.86679 1.97409 2.11061 2.63489 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342232 0.395170 0.392449 0.439277 -0.043492 -0.105717 2 H 0.395170 0.477406 -0.023500 -0.054249 0.002373 0.000912 3 H 0.392449 -0.023500 0.468337 -0.044226 -0.002371 0.003245 4 C 0.439277 -0.054249 -0.044226 5.281996 0.407779 0.439200 5 H -0.043492 0.002373 -0.002371 0.407779 0.469779 -0.043499 6 C -0.105717 0.000912 0.003245 0.439200 -0.043499 5.342287 7 H 0.000910 0.001741 -0.000029 -0.054312 0.002376 0.395190 8 H 0.003246 -0.000029 -0.000059 -0.044233 -0.002376 0.392469 9 C -0.020001 0.000331 0.000120 -0.033048 0.000472 0.081130 10 H 0.000334 -0.000070 -0.000004 -0.000076 -0.000006 -0.016349 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009482 12 C -0.033038 -0.000077 0.000420 -0.086115 -0.000293 -0.033048 13 H 0.000478 -0.000006 -0.000007 -0.000293 0.000041 0.000472 14 C 0.081134 -0.016305 -0.009502 -0.033038 0.000478 -0.020001 15 H -0.016305 -0.001582 0.000227 -0.000077 -0.000006 0.000331 16 H -0.009502 0.000227 -0.000084 0.000420 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000910 0.003246 -0.020001 0.000334 0.000120 -0.033038 2 H 0.001741 -0.000029 0.000331 -0.000070 -0.000004 -0.000077 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000420 4 C -0.054312 -0.044233 -0.033048 -0.000076 0.000417 -0.086115 5 H 0.002376 -0.002376 0.000472 -0.000006 -0.000007 -0.000293 6 C 0.395190 0.392469 0.081130 -0.016349 -0.009482 -0.033048 7 H 0.477516 -0.023503 -0.016349 -0.001586 0.000228 -0.000076 8 H -0.023503 0.468367 -0.009482 0.000228 -0.000082 0.000417 9 C -0.016349 -0.009482 5.342287 0.395190 0.392469 0.439200 10 H -0.001586 0.000228 0.395190 0.477516 -0.023503 -0.054312 11 H 0.000228 -0.000082 0.392469 -0.023503 0.468367 -0.044233 12 C -0.000076 0.000417 0.439200 -0.054312 -0.044233 5.281996 13 H -0.000006 -0.000007 -0.043499 0.002376 -0.002376 0.407779 14 C 0.000334 0.000120 -0.105717 0.000910 0.003246 0.439277 15 H -0.000070 -0.000004 0.000912 0.001741 -0.000029 -0.054249 16 H -0.000004 -0.000001 0.003245 -0.000029 -0.000059 -0.044226 13 14 15 16 1 C 0.000478 0.081134 -0.016305 -0.009502 2 H -0.000006 -0.016305 -0.001582 0.000227 3 H -0.000007 -0.009502 0.000227 -0.000084 4 C -0.000293 -0.033038 -0.000077 0.000420 5 H 0.000041 0.000478 -0.000006 -0.000007 6 C 0.000472 -0.020001 0.000331 0.000120 7 H -0.000006 0.000334 -0.000070 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043499 -0.105717 0.000912 0.003245 10 H 0.002376 0.000910 0.001741 -0.000029 11 H -0.002376 0.003246 -0.000029 -0.000059 12 C 0.407779 0.439277 -0.054249 -0.044226 13 H 0.469779 -0.043492 0.002373 -0.002371 14 C -0.043492 5.342232 0.395170 0.392449 15 H 0.002373 0.395170 0.477406 -0.023500 16 H -0.002371 0.392449 -0.023500 0.468337 Mulliken charges: 1 1 C -0.427296 2 H 0.217662 3 H 0.214984 4 C -0.219419 5 H 0.208760 6 C -0.427259 7 H 0.217639 8 H 0.214928 9 C -0.427259 10 H 0.217639 11 H 0.214928 12 C -0.219419 13 H 0.208760 14 C -0.427296 15 H 0.217662 16 H 0.214984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005351 4 C -0.010659 6 C 0.005309 9 C 0.005309 12 C -0.010659 14 C 0.005351 APT charges: 1 1 C 0.064427 2 H 0.003704 3 H 0.004985 4 C -0.169166 5 H 0.022880 6 C 0.064617 7 H 0.003648 8 H 0.004905 9 C 0.064617 10 H 0.003648 11 H 0.004905 12 C -0.169166 13 H 0.022880 14 C 0.064427 15 H 0.003704 16 H 0.004985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073117 4 C -0.146286 6 C 0.073169 9 C 0.073169 12 C -0.146286 14 C 0.073117 Electronic spatial extent (au): = 587.7558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1418 Y= 0.0707 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0613 YY= -35.7974 ZZ= -44.8201 XY= 0.1712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8316 YY= 3.0955 ZZ= -5.9272 XY= 0.1712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2787 YYY= -1.3817 ZZZ= 0.0000 XYY= 0.2842 XXY= 1.3896 XXZ= 0.0000 XZZ= 2.0205 YZZ= -1.0037 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4860 YYYY= -267.3674 ZZZZ= -435.0478 XXXY= -44.7416 XXXZ= 0.0000 YYYX= -41.7387 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2857 XXZZ= -83.8330 YYZZ= -108.5950 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0093 N-N= 2.288408231488D+02 E-N=-9.960277477177D+02 KE= 2.312142165664D+02 Symmetry A' KE= 1.154366889508D+02 Symmetry A" KE= 1.157775276155D+02 Exact polarizability: 54.962 9.452 69.597 0.000 0.000 63.724 Approx polarizability: 52.736 10.501 68.999 0.000 0.000 59.547 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 --- -840.3364 -7.7886 -3.2671 -0.0014 -0.0010 0.0003 Low frequencies --- 1.7060 155.1152 382.2770 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4875475 0.9984922 6.2578522 Diagonal vibrational hyperpolarizability: -4.9270022 10.8516563 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -840.3364 155.1151 382.2770 Red. masses -- 8.4493 2.2245 5.3815 Frc consts -- 3.5154 0.0315 0.4634 IR Inten -- 1.6262 0.0000 0.0598 Raman Activ -- 26.9792 0.1936 41.8179 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.40 0.16 -0.03 0.01 0.01 0.01 0.28 2 1 0.00 0.07 0.27 0.25 0.12 0.12 0.00 0.00 0.08 3 1 -0.03 0.00 -0.02 0.28 -0.18 -0.05 0.00 0.02 0.28 4 6 -0.05 -0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 0.19 5 1 -0.02 -0.05 0.00 -0.08 -0.17 0.00 -0.03 0.01 0.36 6 6 0.05 0.04 0.40 -0.12 0.11 -0.01 0.00 -0.01 0.28 7 1 0.05 0.04 -0.27 -0.06 0.27 -0.12 0.00 0.00 0.08 8 1 0.02 -0.03 0.02 -0.31 0.11 0.05 -0.02 -0.01 0.28 9 6 0.05 0.04 -0.40 0.12 -0.11 -0.01 0.00 -0.01 -0.28 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 6 -0.05 -0.11 0.00 0.02 0.04 0.00 0.00 0.00 -0.19 13 1 -0.02 -0.05 0.00 0.08 0.17 0.00 -0.03 0.01 -0.36 14 6 0.00 0.07 0.40 -0.16 0.03 0.01 0.01 0.01 -0.28 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 -- 395.3240 441.8413 459.1678 Red. masses -- 4.5475 2.1399 2.1538 Frc consts -- 0.4187 0.2461 0.2675 IR Inten -- 0.0000 12.2805 0.0032 Raman Activ -- 21.0582 18.1050 1.7647 Depolar (P) -- 0.7500 0.7500 0.1213 Depolar (U) -- 0.8571 0.8571 0.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.21 0.08 -0.03 -0.08 0.07 0.02 -0.07 2 1 0.04 0.17 0.22 0.11 0.02 -0.24 0.15 0.16 -0.18 3 1 0.04 0.16 0.23 0.08 -0.04 -0.04 0.11 -0.08 0.03 4 6 0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 0.05 0.14 5 1 0.07 0.15 0.00 -0.06 0.03 0.54 -0.16 0.08 0.47 6 6 0.11 0.13 -0.21 0.08 -0.04 -0.08 0.02 -0.06 -0.07 7 1 0.11 0.13 -0.22 0.05 -0.10 -0.24 -0.04 -0.21 -0.18 8 1 0.10 0.12 -0.23 0.08 -0.04 -0.04 0.13 -0.04 0.03 9 6 -0.11 -0.13 -0.21 -0.08 0.04 -0.08 0.02 -0.06 0.07 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 6 -0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 0.05 -0.14 13 1 -0.07 -0.15 0.00 0.06 -0.03 0.54 -0.16 0.08 -0.47 14 6 -0.03 -0.17 0.21 -0.08 0.03 -0.08 0.07 0.02 0.07 15 1 -0.04 -0.17 0.22 -0.11 -0.02 -0.24 0.15 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 -- 459.5037 494.1493 858.3378 Red. masses -- 1.7177 1.8146 1.4376 Frc consts -- 0.2137 0.2611 0.6240 IR Inten -- 2.6969 0.0428 0.1421 Raman Activ -- 0.6814 8.2325 5.1420 Depolar (P) -- 0.7500 0.1997 0.7295 Depolar (U) -- 0.8571 0.3328 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.02 0.05 0.07 0.05 -0.03 -0.02 0.00 2 1 -0.20 -0.30 -0.09 0.17 0.27 0.12 0.03 0.08 0.22 3 1 -0.23 0.16 0.03 0.21 -0.14 -0.01 0.10 -0.09 -0.37 4 6 0.11 -0.05 0.03 -0.07 0.04 -0.10 0.00 0.00 0.13 5 1 0.09 -0.04 0.13 -0.04 0.02 -0.32 0.06 -0.03 -0.23 6 6 0.01 0.09 -0.02 -0.02 -0.08 0.05 0.00 0.04 0.00 7 1 0.12 0.35 -0.09 -0.11 -0.30 0.12 -0.04 -0.06 0.20 8 1 -0.27 0.09 0.03 0.24 -0.08 -0.01 0.12 -0.03 -0.39 9 6 -0.01 -0.09 -0.02 -0.02 -0.08 -0.05 0.00 0.04 0.00 10 1 -0.12 -0.35 -0.09 -0.11 -0.30 -0.12 -0.04 -0.06 -0.20 11 1 0.27 -0.09 0.03 0.24 -0.08 0.01 0.12 -0.03 0.39 12 6 -0.11 0.05 0.03 -0.07 0.04 0.10 0.00 0.00 -0.13 13 1 -0.09 0.04 0.13 -0.04 0.02 0.32 0.06 -0.03 0.23 14 6 0.06 0.07 -0.02 0.05 0.07 -0.05 -0.03 -0.02 0.00 15 1 0.20 0.30 -0.09 0.17 0.27 -0.12 0.03 0.08 -0.22 16 1 0.23 -0.16 0.03 0.21 -0.14 0.01 0.10 -0.09 0.37 10 11 12 A' A" A' Frequencies -- 865.8032 871.8685 886.1058 Red. masses -- 1.2605 1.4587 1.0884 Frc consts -- 0.5567 0.6533 0.5035 IR Inten -- 15.9650 72.1549 7.3796 Raman Activ -- 1.1342 6.2255 0.6202 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 -0.04 -0.04 0.03 0.02 0.03 -0.04 0.00 0.01 2 1 -0.03 -0.12 -0.36 0.01 -0.02 -0.12 0.07 0.17 0.18 3 1 -0.01 0.07 -0.30 -0.04 0.01 0.38 0.15 -0.15 -0.37 4 6 0.03 0.06 0.00 0.00 0.00 -0.13 0.01 0.01 0.00 5 1 0.03 0.06 -0.01 -0.08 0.04 0.39 0.04 0.08 0.00 6 6 -0.04 -0.01 0.04 0.01 -0.03 0.03 0.02 -0.03 -0.01 7 1 -0.08 -0.10 0.37 0.02 0.01 -0.12 0.09 0.15 -0.19 8 1 0.07 0.04 0.28 -0.03 0.03 0.38 -0.21 0.03 0.37 9 6 -0.04 -0.01 -0.04 -0.01 0.03 0.03 0.02 -0.03 0.01 10 1 -0.08 -0.10 -0.37 -0.02 -0.01 -0.12 0.09 0.15 0.19 11 1 0.07 0.04 -0.28 0.03 -0.03 0.38 -0.21 0.03 -0.37 12 6 0.03 0.06 0.00 0.00 0.00 -0.13 0.01 0.01 0.00 13 1 0.03 0.06 0.01 0.08 -0.04 0.39 0.04 0.08 0.00 14 6 0.02 -0.04 0.04 -0.03 -0.02 0.03 -0.04 0.00 -0.01 15 1 -0.03 -0.12 0.36 -0.01 0.02 -0.12 0.07 0.17 -0.18 16 1 -0.01 0.07 0.30 0.04 -0.01 0.38 0.15 -0.15 0.37 13 14 15 A" A" A' Frequencies -- 981.3578 1085.2838 1105.6943 Red. masses -- 1.2301 1.0421 1.8284 Frc consts -- 0.6980 0.7232 1.3170 IR Inten -- 0.0000 0.0000 2.6366 Raman Activ -- 0.7736 3.8406 7.1845 Depolar (P) -- 0.7500 0.7500 0.0455 Depolar (U) -- 0.8571 0.8571 0.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.03 0.00 -0.01 -0.05 -0.09 0.04 2 1 -0.05 -0.20 -0.27 0.11 0.23 -0.24 0.04 0.06 -0.09 3 1 -0.12 0.18 0.27 0.06 -0.20 0.25 0.12 -0.29 -0.18 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.11 5 1 -0.06 -0.13 0.00 0.08 0.17 0.00 -0.10 0.05 0.41 6 6 -0.05 0.05 0.00 0.02 -0.02 0.01 0.04 0.10 0.04 7 1 -0.13 -0.16 0.27 0.12 0.23 0.24 -0.02 -0.07 -0.09 8 1 0.22 0.02 -0.27 -0.20 -0.08 -0.25 0.30 0.08 -0.18 9 6 0.05 -0.05 0.00 -0.02 0.02 0.01 0.04 0.10 -0.04 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 0.08 -0.25 0.30 0.08 0.18 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.11 13 1 0.06 0.13 0.00 -0.08 -0.17 0.00 -0.10 0.05 -0.41 14 6 -0.07 0.00 0.00 0.03 0.00 -0.01 -0.05 -0.09 -0.04 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 -- 1119.3897 1131.0517 1160.8261 Red. masses -- 1.0766 1.9137 1.2616 Frc consts -- 0.7948 1.4424 1.0016 IR Inten -- 0.2042 26.4049 0.1544 Raman Activ -- 0.0002 0.1162 19.3238 Depolar (P) -- 0.7198 0.7500 0.3213 Depolar (U) -- 0.8371 0.8571 0.4863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.07 0.12 0.01 -0.03 -0.06 -0.03 2 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 0.02 0.02 0.24 3 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 -0.22 0.36 4 6 0.00 0.00 0.00 0.03 -0.01 0.03 -0.02 0.01 0.03 5 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 -0.13 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 0.03 0.05 -0.03 7 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 -0.03 0.24 8 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 0.18 0.14 0.36 9 6 0.02 -0.03 -0.01 0.05 0.13 0.01 0.03 0.05 0.03 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 6 0.00 0.00 0.00 -0.03 0.01 0.03 -0.02 0.01 -0.03 13 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 0.13 14 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 -0.03 -0.06 0.03 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 -- 1162.4660 1188.2580 1198.4517 Red. masses -- 1.2213 1.2172 1.2363 Frc consts -- 0.9724 1.0126 1.0462 IR Inten -- 31.4820 0.0001 0.0019 Raman Activ -- 2.9818 5.3354 6.9294 Depolar (P) -- 0.7500 0.1463 0.7500 Depolar (U) -- 0.8571 0.2553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.00 -0.05 0.02 0.00 0.01 -0.07 2 1 0.02 -0.03 -0.09 0.01 -0.03 -0.38 -0.01 -0.02 0.37 3 1 -0.05 -0.06 0.35 0.00 -0.06 0.03 -0.06 -0.03 0.33 4 6 -0.03 0.02 0.06 -0.05 0.02 0.03 0.01 0.01 0.00 5 1 0.05 -0.02 -0.46 0.02 -0.01 -0.44 0.01 0.01 0.00 6 6 0.03 0.00 -0.03 0.04 0.03 0.02 0.00 0.01 0.07 7 1 0.04 0.01 -0.09 0.03 0.01 -0.38 -0.01 -0.02 -0.36 8 1 0.01 0.07 0.35 0.04 0.04 0.03 0.01 -0.06 -0.33 9 6 -0.03 0.00 -0.03 0.04 0.03 -0.02 0.00 -0.01 0.07 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 6 0.03 -0.02 0.06 -0.05 0.02 -0.03 -0.01 -0.01 0.00 13 1 -0.05 0.02 -0.46 0.02 -0.01 0.44 -0.01 -0.01 0.00 14 6 -0.02 0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.01 -0.07 15 1 -0.02 0.03 -0.09 0.01 -0.03 0.38 0.01 0.02 0.37 16 1 0.05 0.06 0.35 0.00 -0.06 -0.03 0.06 0.03 0.33 22 23 24 A" A' A" Frequencies -- 1218.8192 1396.6944 1403.0293 Red. masses -- 1.2704 1.4482 2.0926 Frc consts -- 1.1119 1.6645 2.4270 IR Inten -- 20.3775 3.5549 2.0915 Raman Activ -- 3.2564 7.0442 2.6256 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 2 1 -0.03 -0.05 0.44 -0.04 -0.20 0.23 0.12 0.40 -0.06 3 1 -0.06 0.09 0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 4 6 0.00 0.00 0.02 0.04 0.09 0.00 0.15 -0.07 0.04 5 1 -0.02 0.01 0.14 0.22 0.45 0.00 0.16 -0.08 0.04 6 6 -0.02 -0.03 -0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 0.02 0.06 0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 8 1 -0.11 0.00 0.14 -0.09 -0.05 -0.11 0.07 0.05 0.15 9 6 0.02 0.03 -0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 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 0.14 -0.09 -0.05 0.11 -0.07 -0.05 0.15 12 6 0.00 0.00 0.02 0.04 0.09 0.00 -0.15 0.07 0.04 13 1 0.02 -0.01 0.14 0.22 0.45 0.00 -0.16 0.08 0.04 14 6 -0.01 -0.03 -0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 15 1 0.03 0.05 0.44 -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 -- 1417.6427 1423.6894 1583.0302 Red. masses -- 1.8747 1.3466 1.3354 Frc consts -- 2.2198 1.6082 1.9718 IR Inten -- 0.1053 0.0001 10.4073 Raman Activ -- 9.9241 8.7872 0.0169 Depolar (P) -- 0.0502 0.7500 0.7499 Depolar (U) -- 0.0955 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 0.03 -0.06 0.02 -0.03 0.01 -0.02 2 1 0.12 0.37 -0.20 -0.04 -0.19 0.02 -0.09 -0.12 -0.01 3 1 0.02 -0.10 0.11 0.04 -0.07 -0.01 0.13 -0.27 0.08 4 6 0.14 -0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 5 1 0.15 -0.07 0.02 0.28 0.56 0.00 -0.21 -0.44 0.00 6 6 -0.08 0.03 -0.01 -0.07 -0.01 -0.02 0.02 -0.02 0.02 7 1 -0.23 -0.33 -0.20 -0.13 -0.15 -0.03 -0.04 -0.15 0.01 8 1 0.09 0.05 0.10 -0.08 -0.02 0.01 -0.30 -0.06 -0.08 9 6 -0.08 0.03 0.01 0.07 0.01 -0.02 0.02 -0.02 -0.02 10 1 -0.23 -0.33 0.20 0.13 0.15 -0.03 -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 6 0.14 -0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 13 1 0.15 -0.07 -0.02 -0.28 -0.56 0.00 -0.21 -0.44 0.00 14 6 -0.07 0.05 0.01 -0.03 0.06 0.02 -0.03 0.01 0.02 15 1 0.12 0.37 0.20 0.04 0.19 0.02 -0.09 -0.12 0.01 16 1 0.02 -0.10 -0.11 -0.04 0.07 -0.01 0.13 -0.27 -0.08 28 29 30 A" A" A' Frequencies -- 1599.8067 1671.4728 1687.0304 Red. masses -- 1.1984 1.2689 1.3872 Frc consts -- 1.8071 2.0887 2.3262 IR Inten -- 0.0000 0.5818 3.3913 Raman Activ -- 9.3266 3.5470 18.3036 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 -0.02 0.00 0.01 -0.07 0.01 0.00 0.10 0.01 2 1 0.15 0.22 0.05 0.20 0.26 0.04 -0.28 -0.38 -0.11 3 1 -0.19 0.31 -0.03 -0.23 0.29 -0.03 0.31 -0.33 -0.04 4 6 -0.04 -0.08 0.00 -0.02 0.01 -0.02 -0.02 -0.07 0.01 5 1 0.13 0.26 0.00 -0.03 0.02 0.00 0.10 0.15 0.00 6 6 -0.03 0.00 0.00 0.06 0.04 0.01 0.00 0.02 -0.02 7 1 0.08 0.25 -0.05 -0.08 -0.31 0.04 -0.02 -0.03 0.03 8 1 0.36 0.04 0.03 -0.37 0.01 -0.03 0.04 0.03 0.05 9 6 0.03 0.00 0.00 -0.06 -0.04 0.01 0.00 0.02 0.02 10 1 -0.08 -0.25 -0.05 0.08 0.31 0.04 -0.02 -0.03 -0.03 11 1 -0.36 -0.04 0.03 0.37 -0.01 -0.03 0.04 0.03 -0.05 12 6 0.04 0.08 0.00 0.02 -0.01 -0.02 -0.02 -0.07 -0.01 13 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 0.10 0.15 0.00 14 6 -0.02 0.02 0.00 -0.01 0.07 0.01 0.00 0.10 -0.01 15 1 -0.15 -0.22 0.05 -0.20 -0.26 0.04 -0.28 -0.38 0.11 16 1 0.19 -0.31 -0.03 0.23 -0.29 -0.03 0.31 -0.33 0.04 31 32 33 A' A" A" Frequencies -- 1687.3450 1747.5831 3302.4086 Red. masses -- 1.3344 2.8548 1.0674 Frc consts -- 2.2385 5.1369 6.8588 IR Inten -- 5.1217 0.0000 0.0600 Raman Activ -- 15.6713 22.0617 20.8437 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 0.13 -0.02 0.01 0.01 0.00 2 1 -0.04 -0.04 0.00 -0.20 -0.24 -0.01 0.03 -0.02 0.00 3 1 0.06 -0.12 0.05 0.18 -0.09 -0.01 -0.10 -0.07 -0.02 4 6 0.04 0.04 0.01 -0.10 -0.20 0.00 -0.03 0.02 -0.01 5 1 -0.04 -0.14 0.00 0.17 0.34 0.00 0.42 -0.21 0.08 6 6 -0.08 -0.06 0.01 0.09 0.10 0.02 -0.03 -0.02 0.01 7 1 0.13 0.45 -0.11 -0.07 -0.30 0.02 0.32 -0.14 0.00 8 1 0.46 -0.03 -0.03 -0.18 0.09 0.01 -0.03 0.36 -0.07 9 6 -0.08 -0.06 -0.01 -0.09 -0.10 0.02 0.03 0.02 0.01 10 1 0.13 0.45 0.11 0.07 0.30 0.02 -0.32 0.14 0.00 11 1 0.46 -0.03 0.03 0.18 -0.09 0.01 0.03 -0.36 -0.07 12 6 0.04 0.04 -0.01 0.10 0.20 0.00 0.03 -0.02 -0.01 13 1 -0.04 -0.14 0.00 -0.17 -0.34 0.00 -0.42 0.21 0.08 14 6 -0.01 0.01 0.01 -0.02 -0.13 -0.02 -0.01 -0.01 0.00 15 1 -0.04 -0.04 0.00 0.20 0.24 -0.01 -0.03 0.02 0.00 16 1 0.06 -0.12 -0.05 -0.18 0.09 -0.01 0.10 0.07 -0.02 34 35 36 A" A' A" Frequencies -- 3302.9005 3307.9781 3309.1947 Red. masses -- 1.0609 1.0812 1.0771 Frc consts -- 6.8188 6.9710 6.9491 IR Inten -- 0.0716 27.5206 31.2818 Raman Activ -- 25.9570 76.5364 2.8847 Depolar (P) -- 0.7500 0.7114 0.7500 Depolar (U) -- 0.8571 0.8314 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.01 0.01 0.00 0.01 -0.03 0.00 2 1 -0.38 0.21 0.00 0.05 -0.03 0.00 -0.31 0.17 0.00 3 1 0.32 0.20 0.07 -0.15 -0.10 -0.03 0.16 0.10 0.03 4 6 0.02 0.00 0.00 -0.05 0.02 -0.01 -0.03 0.02 -0.01 5 1 -0.19 0.09 -0.04 0.57 -0.28 0.11 0.39 -0.19 0.07 6 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 7 1 0.27 -0.11 0.00 0.06 -0.03 0.00 -0.31 0.13 0.00 8 1 -0.02 0.18 -0.03 -0.01 0.18 -0.03 0.01 -0.17 0.03 9 6 0.02 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 10 1 -0.27 0.11 0.00 0.06 -0.03 0.00 0.31 -0.13 0.00 11 1 0.02 -0.18 -0.03 -0.01 0.18 0.03 -0.01 0.17 0.03 12 6 -0.02 0.00 0.00 -0.05 0.02 0.01 0.03 -0.02 -0.01 13 1 0.19 -0.09 -0.04 0.57 -0.28 -0.11 -0.39 0.19 0.07 14 6 -0.01 0.04 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 15 1 0.38 -0.21 0.00 0.05 -0.03 0.00 0.31 -0.17 0.00 16 1 -0.32 -0.20 0.07 -0.15 -0.10 0.03 -0.16 -0.10 0.03 37 38 39 A' A' A" Frequencies -- 3317.5171 3324.7210 3379.7337 Red. masses -- 1.0557 1.0647 1.1150 Frc consts -- 6.8459 6.9341 7.5039 IR Inten -- 30.8606 1.0522 0.0110 Raman Activ -- 0.6887 362.4456 23.7369 Depolar (P) -- 0.2621 0.0790 0.7500 Depolar (U) -- 0.4153 0.1465 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.01 0.03 0.00 -0.04 -0.01 -0.01 2 1 0.31 -0.17 0.00 0.32 -0.18 0.00 0.24 -0.14 0.00 3 1 -0.27 -0.18 -0.06 -0.26 -0.17 -0.06 0.29 0.20 0.07 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.20 0.10 -0.04 -0.01 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.05 0.01 7 1 -0.35 0.15 0.00 0.32 -0.13 0.00 -0.31 0.12 0.00 8 1 0.03 -0.34 0.06 -0.02 0.29 -0.05 -0.02 0.42 -0.08 9 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.05 0.01 10 1 -0.35 0.15 0.00 0.32 -0.13 0.00 0.31 -0.12 0.00 11 1 0.03 -0.34 -0.06 -0.02 0.29 0.05 0.02 -0.42 -0.08 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.20 0.10 0.04 0.01 0.00 0.00 14 6 0.00 0.03 -0.01 -0.01 0.03 0.00 0.04 0.01 -0.01 15 1 0.31 -0.17 0.00 0.32 -0.18 0.00 -0.24 0.14 0.00 16 1 -0.27 -0.18 0.06 -0.26 -0.17 0.06 -0.29 -0.20 0.07 40 41 42 A" A' A' Frequencies -- 3383.9185 3396.7801 3403.6483 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5727 7.6028 IR Inten -- 1.6181 12.6895 40.1063 Raman Activ -- 36.0589 92.2140 97.8098 Depolar (P) -- 0.7500 0.7497 0.6004 Depolar (U) -- 0.8571 0.8570 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.05 0.00 0.01 2 1 0.28 -0.17 0.00 -0.28 0.16 0.00 -0.30 0.18 0.00 3 1 0.33 0.23 0.07 -0.28 -0.20 -0.06 -0.30 -0.21 -0.07 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 0.13 -0.07 0.03 0.01 0.00 0.00 -0.12 0.06 -0.02 6 6 -0.02 0.04 0.00 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.26 -0.10 0.00 0.33 -0.13 0.00 -0.30 0.12 0.00 8 1 0.02 -0.34 0.06 0.02 -0.37 0.07 -0.02 0.33 -0.06 9 6 0.02 -0.04 0.00 -0.03 0.04 0.01 0.03 -0.04 0.00 10 1 -0.26 0.10 0.00 0.33 -0.13 0.00 -0.30 0.12 0.00 11 1 -0.02 0.34 0.06 0.02 -0.37 -0.07 -0.02 0.33 0.06 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.13 0.07 0.03 0.01 0.00 0.00 -0.12 0.06 0.02 14 6 0.05 0.01 -0.01 0.05 0.00 0.00 0.05 0.00 -0.01 15 1 -0.28 0.17 0.00 -0.28 0.16 0.00 -0.30 0.18 0.00 16 1 -0.33 -0.23 0.07 -0.28 -0.20 0.06 -0.30 -0.21 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 -- 398.00194 479.97926 758.17756 X 0.00000 0.44040 0.89780 Y 0.00000 0.89780 -0.44040 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18045 0.11424 Rotational constants (GHZ): 4.53450 3.76004 2.38037 1 imaginary frequencies ignored. Zero-point vibrational energy 398758.5 (Joules/Mol) 95.30557 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.18 550.01 568.78 635.71 660.64 (Kelvin) 661.12 710.97 1234.96 1245.70 1254.42 1274.91 1411.95 1561.48 1590.85 1610.55 1627.33 1670.17 1672.53 1709.64 1724.30 1753.61 2009.53 2018.64 2039.67 2048.37 2277.62 2301.76 2404.87 2427.26 2427.71 2514.38 4751.42 4752.13 4759.44 4761.19 4773.16 4783.53 4862.68 4868.70 4887.20 4897.08 Zero-point correction= 0.151879 (Hartree/Particle) Thermal correction to Energy= 0.157508 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123033 Sum of electronic and zero-point Energies= -231.450923 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444350 Sum of electronic and thermal Free Energies= -231.479769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.560 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.060 15.599 8.943 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.817 1.340 0.768 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256290D-56 -56.591268 -130.306209 Total V=0 0.185403D+14 13.268117 30.550968 Vib (Bot) 0.643649D-69 -69.191351 -159.318973 Vib (Bot) 1 0.130526D+01 0.115696 0.266399 Vib (Bot) 2 0.472216D+00 -0.325859 -0.750319 Vib (Bot) 3 0.452399D+00 -0.344478 -0.793190 Vib (Bot) 4 0.390678D+00 -0.408181 -0.939872 Vib (Bot) 5 0.370682D+00 -0.430999 -0.992412 Vib (Bot) 6 0.370308D+00 -0.431437 -0.993420 Vib (Bot) 7 0.334321D+00 -0.475836 -1.095653 Vib (V=0) 0.465622D+01 0.668034 1.538205 Vib (V=0) 1 0.189775D+01 0.278238 0.640667 Vib (V=0) 2 0.118774D+01 0.074722 0.172053 Vib (V=0) 3 0.117429D+01 0.069775 0.160662 Vib (V=0) 4 0.113453D+01 0.054816 0.126219 Vib (V=0) 5 0.112242D+01 0.050155 0.115486 Vib (V=0) 6 0.112220D+01 0.050069 0.115288 Vib (V=0) 7 0.110147D+01 0.041974 0.096649 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136234D+06 5.134286 11.822130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008275 0.000131485 0.000017461 2 1 -0.000001636 0.000033327 0.000004894 3 1 -0.000045408 -0.000039740 -0.000000677 4 6 -0.000009669 -0.000205425 0.000009732 5 1 -0.000038090 0.000014834 -0.000054574 6 6 -0.000002389 0.000043970 0.000165193 7 1 -0.000011837 -0.000016357 -0.000008058 8 1 0.000036227 0.000012021 -0.000060872 9 6 0.000141009 0.000089750 0.000035904 10 1 -0.000001608 -0.000013091 -0.000017281 11 1 -0.000062944 -0.000019639 0.000028541 12 6 0.000078095 -0.000177406 -0.000069396 13 1 -0.000054645 0.000009549 -0.000039648 14 6 -0.000027033 0.000125496 0.000034374 15 1 -0.000006431 0.000031796 0.000009218 16 1 0.000014634 -0.000020572 -0.000054812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205425 RMS 0.000065936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121538 RMS 0.000035388 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07809 0.00294 0.00916 0.01562 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03761 0.03994 Eigenvalues --- 0.04924 0.04998 0.05488 0.05886 0.06444 Eigenvalues --- 0.06457 0.06623 0.06646 0.06916 0.07541 Eigenvalues --- 0.08519 0.08747 0.10167 0.13077 0.13203 Eigenvalues --- 0.14251 0.16307 0.22097 0.38566 0.38629 Eigenvalues --- 0.38981 0.39085 0.39271 0.39609 0.39768 Eigenvalues --- 0.39808 0.39882 0.40183 0.40266 0.48012 Eigenvalues --- 0.48509 0.57764 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R14 R12 1 -0.55525 0.55509 -0.15009 -0.15009 0.14995 R6 D41 D1 D19 D33 1 0.14995 0.11762 -0.11762 -0.11741 0.11741 Angle between quadratic step and forces= 56.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048668 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R2 2.02933 0.00005 0.00000 0.00012 0.00012 2.02944 R3 2.61080 -0.00012 0.00000 -0.00025 -0.00025 2.61055 R4 4.04298 0.00006 0.00000 0.00100 0.00100 4.04398 R5 2.03390 0.00006 0.00000 0.00015 0.00015 2.03404 R6 2.61038 0.00009 0.00000 0.00018 0.00018 2.61055 R7 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R8 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R9 4.04264 0.00005 0.00000 0.00134 0.00134 4.04398 R10 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R11 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R12 2.61038 0.00009 0.00000 0.00018 0.00018 2.61055 R13 2.03390 0.00006 0.00000 0.00015 0.00015 2.03404 R14 2.61080 -0.00012 0.00000 -0.00025 -0.00025 2.61055 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02933 0.00005 0.00000 0.00012 0.00012 2.02944 A1 2.00147 0.00002 0.00000 0.00018 0.00018 2.00165 A2 2.07465 -0.00002 0.00000 -0.00027 -0.00027 2.07439 A3 1.59529 0.00000 0.00000 -0.00016 -0.00016 1.59513 A4 2.08800 -0.00001 0.00000 0.00010 0.00010 2.08810 A5 1.76384 0.00000 0.00000 0.00022 0.00022 1.76406 A6 1.80451 0.00003 0.00000 -0.00009 -0.00009 1.80442 A7 2.04965 0.00004 0.00000 0.00024 0.00024 2.04989 A8 2.12413 -0.00009 0.00000 -0.00034 -0.00034 2.12379 A9 2.04985 0.00004 0.00000 0.00004 0.00004 2.04989 A10 2.07435 -0.00001 0.00000 0.00003 0.00003 2.07439 A11 2.08792 0.00001 0.00000 0.00018 0.00018 2.08810 A12 1.80462 0.00001 0.00000 -0.00020 -0.00020 1.80442 A13 2.00129 0.00001 0.00000 0.00036 0.00036 2.00165 A14 1.59490 0.00001 0.00000 0.00022 0.00022 1.59512 A15 1.76518 -0.00005 0.00000 -0.00112 -0.00112 1.76406 A16 1.59490 0.00001 0.00000 0.00022 0.00022 1.59512 A17 1.76518 -0.00005 0.00000 -0.00112 -0.00112 1.76406 A18 1.80462 0.00001 0.00000 -0.00020 -0.00020 1.80442 A19 2.00129 0.00001 0.00000 0.00036 0.00036 2.00165 A20 2.07435 -0.00001 0.00000 0.00003 0.00003 2.07439 A21 2.08792 0.00001 0.00000 0.00018 0.00018 2.08810 A22 2.04985 0.00004 0.00000 0.00004 0.00004 2.04989 A23 2.12413 -0.00009 0.00000 -0.00034 -0.00034 2.12379 A24 2.04965 0.00004 0.00000 0.00024 0.00024 2.04989 A25 1.80451 0.00003 0.00000 -0.00009 -0.00009 1.80442 A26 1.59529 0.00000 0.00000 -0.00016 -0.00016 1.59513 A27 1.76384 0.00000 0.00000 0.00022 0.00022 1.76406 A28 2.07465 -0.00002 0.00000 -0.00027 -0.00027 2.07439 A29 2.08800 -0.00001 0.00000 0.00010 0.00010 2.08810 A30 2.00147 0.00002 0.00000 0.00018 0.00018 2.00165 D1 -2.91302 -0.00001 0.00000 -0.00101 -0.00101 -2.91403 D2 0.60186 0.00000 0.00000 -0.00086 -0.00086 0.60100 D3 -0.30285 -0.00004 0.00000 -0.00094 -0.00094 -0.30379 D4 -3.07116 -0.00003 0.00000 -0.00078 -0.00078 -3.07194 D5 1.63868 -0.00002 0.00000 -0.00068 -0.00068 1.63801 D6 -1.12963 -0.00001 0.00000 -0.00052 -0.00052 -1.13015 D7 -2.09703 0.00001 0.00000 0.00034 0.00034 -2.09669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01562 0.00002 0.00000 0.00017 0.00017 2.01580 D10 2.17053 0.00000 0.00000 0.00017 0.00017 2.17070 D11 -2.01562 -0.00002 0.00000 -0.00017 -0.00017 -2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09703 -0.00001 0.00000 -0.00034 -0.00034 2.09669 D15 -2.17053 0.00000 0.00000 -0.00017 -0.00017 -2.17070 D16 -0.60131 -0.00001 0.00000 0.00031 0.00031 -0.60100 D17 3.07292 -0.00004 0.00000 -0.00098 -0.00098 3.07194 D18 1.12968 0.00000 0.00000 0.00047 0.00047 1.13015 D19 2.91361 0.00000 0.00000 0.00042 0.00042 2.91404 D20 0.30466 -0.00003 0.00000 -0.00087 -0.00087 0.30379 D21 -1.63859 0.00002 0.00000 0.00058 0.00058 -1.63801 D22 -2.09662 0.00001 0.00000 -0.00007 -0.00007 -2.09669 D23 2.17106 0.00000 0.00000 -0.00036 -0.00036 2.17070 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01551 -0.00001 0.00000 -0.00029 -0.00029 -2.01580 D27 2.09662 -0.00001 0.00000 0.00007 0.00007 2.09669 D28 2.01551 0.00001 0.00000 0.00029 0.00029 2.01580 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17106 0.00000 0.00000 0.00036 0.00036 -2.17070 D31 1.63859 -0.00002 0.00000 -0.00058 -0.00058 1.63801 D32 -1.12968 0.00000 0.00000 -0.00047 -0.00047 -1.13015 D33 -2.91361 0.00000 0.00000 -0.00042 -0.00042 -2.91404 D34 0.60131 0.00001 0.00000 -0.00031 -0.00031 0.60100 D35 -0.30466 0.00003 0.00000 0.00087 0.00087 -0.30379 D36 -3.07292 0.00004 0.00000 0.00098 0.00098 -3.07194 D37 1.12963 0.00001 0.00000 0.00052 0.00052 1.13015 D38 -0.60186 0.00000 0.00000 0.00086 0.00086 -0.60100 D39 3.07116 0.00003 0.00000 0.00078 0.00078 3.07194 D40 -1.63868 0.00002 0.00000 0.00068 0.00068 -1.63801 D41 2.91302 0.00001 0.00000 0.00101 0.00101 2.91403 D42 0.30285 0.00004 0.00000 0.00094 0.00094 0.30379 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.127953D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3816 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1395 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0763 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.3814 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.074 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1393 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.074 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0763 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.3816 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.6759 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8688 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.4033 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6336 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.0603 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3908 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4365 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.7038 -DE/DX = -0.0001 ! ! A9 A(5,4,6) 117.4477 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8516 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.6291 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3969 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6653 -DE/DX = 0.0 ! ! A14 A(7,6,9) 91.381 -DE/DX = 0.0 ! ! A15 A(8,6,9) 101.1373 -DE/DX = -0.0001 ! ! A16 A(6,9,10) 91.381 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.1373 -DE/DX = -0.0001 ! ! A18 A(6,9,12) 103.3969 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6653 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8516 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6291 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4477 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.7038 -DE/DX = -0.0001 ! ! A24 A(13,12,14) 117.4365 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3908 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.4033 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.0603 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8688 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6336 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6759 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9038 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4838 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.3521 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -175.9645 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.8896 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7228 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1509 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.4868 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3623 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.4868 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.1509 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3623 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -34.4522 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 176.0656 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7259 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 166.9376 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 17.4555 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.8842 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1276 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3923 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 0.0 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -115.48 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 120.1276 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 115.48 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 0.0 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -124.3923 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.8842 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7259 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.9376 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4522 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.4555 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -176.0656 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7228 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4838 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 175.9645 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.8896 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9038 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.3521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|SI211|10-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.2672045316,-2.376226935,0.2458841153|H,0.987 3100362,-2.5466390491,1.0246134122|H,-0.1329984928,-3.2685342908,-0.19 77683247|C,-0.5028985065,-1.2299901164,0.2886840793|H,-1.355445258,-1. 1805797576,-0.3663927017|C,-0.003028696,-0.0372973231,0.7742213044|H,0 .700613587,-0.0621267349,1.5856007416|H,-0.6093210006,0.8482308321,0.7 337097447|C,1.5429488521,0.456260055,-0.6196386067|H,2.2840127762,0.44 33776,0.1580013202|H,1.2364871983,1.4375099301,-0.9304787523|C,1.50565 97904,-0.5887526237,-1.522240596|H,0.9102164057,-0.4572613422,-2.40912 28625|C,1.8133127688,-1.8826278341,-1.1480936257|H,2.5714425137,-2.040 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:48:17 2014.